 vasp.5.3.5 31Mar14 (build Feb 15 2017 00:18:04) complex                        
  
 executed on             LinuxIFC date 2017.08.21  23:05:02
 running on  432 total cores
 distrk:  each k-point on  108 cores,    4 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    9 groups


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


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

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

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

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

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

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

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

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

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

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

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.16E-03    0.20E-03    0.36E-06
   0      8     9.919    12.209    0.16E-03    0.20E-03    0.35E-06
   1      8     9.919     4.655    0.19E-03    0.46E-03    0.40E-06
  PAW_PBE O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Ca_sv 06Sep2000               :
 energy of atom  2       EATOM=-1006.0909
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE P 06Sep2000                   :
 energy of atom  3       EATOM= -176.0430
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: 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  0.339  0.082  0.021- 109 1.55  90 2.35  79 2.48
   2  0.323  0.072  0.357- 110 1.55  80 2.41  88 2.41
   3  0.345  0.084  0.687- 111 1.56  89 2.33  81 2.53
   4  0.651  0.911  0.308- 112 1.56  86 2.32  82 2.53
   5  0.668  0.916  0.641- 113 1.55  87 2.40  83 2.44
   6  0.652  0.912  0.975- 114 1.55  85 2.35  84 2.51
   7  0.917  0.255  0.021- 115 1.55  96 2.35  85 2.47
   8  0.922  0.252  0.356- 116 1.55  94 2.40  86 2.42
   9  0.912  0.256  0.688- 117 1.56  95 2.28  87 2.48
  10  0.091  0.739  0.307- 118 1.56  92 2.29  88 2.52
  11  0.078  0.752  0.640- 119 1.55  93 2.40  89 2.46
  12  0.087  0.741  0.975- 120 1.55  91 2.35  90 2.50
  13  0.743  0.661  0.021- 121 1.55  84 2.35  91 2.47
  14  0.750  0.670  0.356- 122 1.55  82 2.41  92 2.48
  15  0.744  0.660  0.689- 123 1.56  83 2.30  93 2.47
  16  0.260  0.347  0.309- 124 1.56  80 2.33  94 2.55
  17  0.230  0.298  0.632- 125 1.57  81 2.49
  18  0.258  0.343  0.974- 126 1.55  79 2.36  96 2.49
  19  0.662  0.918  0.188- 112 1.55  85 2.37  82 2.47
  20  0.668  0.915  0.521- 113 1.55  86 2.40  83 2.50
  21  0.662  0.917  0.855- 114 1.56  87 2.33  84 2.48
  22  0.347  0.087  0.141- 109 1.55  88 2.34  79 2.52
  23  0.355  0.090  0.477- 110 1.56  89 2.32  80 2.57
  24  0.345  0.087  0.808- 111 1.55  90 2.38  81 2.47
  25  0.083  0.743  0.187- 118 1.55  91 2.37  88 2.47
  26  0.082  0.743  0.520- 119 1.55  92 2.38  89 2.53
  27  0.083  0.742  0.854- 120 1.56  93 2.34  90 2.50
  28  0.911  0.259  0.142- 115 1.55  94 2.34  85 2.52
  29  0.906  0.268  0.475- 116 1.56  95 2.27
  30  0.915  0.263  0.809- 117 1.55  96 2.37  87 2.51
  31  0.254  0.335  0.188- 124 1.55  79 2.38  94 2.45
  32  0.268  0.359  0.515- 125 1.55  80 2.34
  33  0.257  0.342  0.854- 126 1.56  81 2.34  96 2.50
  34  0.739  0.651  0.142- 121 1.55  82 2.34  91 2.52
  35  0.740  0.655  0.477- 122 1.57  83 2.37
  36  0.735  0.645  0.809- 123 1.55  84 2.38  93 2.52
  37  0.155  0.486  0.081- 115 1.55 106 2.40  99 2.44
  38  0.152  0.491  0.415- 116 1.55 107 2.38  97 2.45
  39  0.156  0.484  0.745- 117 1.55  98 2.39 108 2.47
  40  0.845  0.514  0.248- 118 1.55 100 2.38 103 2.46
  41  0.849  0.505  0.581- 119 1.56 101 2.45 104 2.48
  42  0.845  0.513  0.915- 120 1.55 105 2.40 102 2.42
  43  0.512  0.667  0.081- 121 1.55 106 2.40  99 2.43
  44  0.515  0.671  0.415- 122 1.55 107 2.38  97 2.46
  45  0.514  0.670  0.748- 123 1.55  98 2.38 108 2.43
  46  0.485  0.329  0.248- 124 1.55 100 2.36 103 2.47
  47  0.483  0.325  0.579- 125 1.55 104 2.43 101 2.46
  48  0.486  0.332  0.914- 126 1.55 105 2.41 102 2.42
  49  0.332  0.845  0.081- 109 1.55 106 2.40  99 2.42
  50  0.333  0.844  0.417- 110 1.55 107 2.43  97 2.48
  51  0.332  0.845  0.748- 111 1.55  98 2.35 108 2.45
  52  0.669  0.155  0.248- 112 1.55 100 2.39 103 2.46
  53  0.668  0.151  0.581- 113 1.55 101 2.47 104 2.50  95 2.53
  54  0.668  0.155  0.914- 114 1.55 102 2.42 105 2.42
  55  0.588  0.124  0.079- 109 1.56  85 2.37 102 2.44 103 2.46
  56  0.586  0.125  0.409- 110 1.56  86 2.34 100 2.44 104 2.48
  57  0.590  0.124  0.748- 111 1.56  87 2.38 101 2.43 105 2.49
  58  0.411  0.876  0.246- 112 1.56  88 2.37 106 2.46  97 2.47
  59  0.419  0.869  0.581- 113 1.56  89 2.28  98 2.43 107 2.47
  60  0.412  0.875  0.912- 114 1.56  90 2.37 108 2.43  99 2.49
  61  0.875  0.463  0.079- 115 1.56  91 2.37 102 2.44 103 2.47
  62  0.873  0.464  0.408- 116 1.56  92 2.35 100 2.40 104 2.51
  63  0.878  0.467  0.746- 117 1.56  93 2.37 101 2.46 105 2.51
  64  0.123  0.533  0.245- 118 1.56  94 2.37 106 2.45  97 2.48
  65  0.133  0.549  0.584- 119 1.57  95 2.27  98 2.44 107 2.46
  66  0.124  0.536  0.913- 120 1.56  96 2.37 108 2.42  99 2.48
  67  0.535  0.411  0.079- 121 1.56  79 2.37 102 2.44 103 2.47
  68  0.538  0.415  0.412- 122 1.56  80 2.42 104 2.44 100 2.46
  69  0.530  0.410  0.744- 123 1.56  81 2.37 101 2.41 105 2.55
  70  0.463  0.586  0.246- 124 1.56  82 2.37  97 2.46 106 2.46
  71  0.455  0.575  0.591- 125 1.56  83 2.39  98 2.40
  72  0.463  0.588  0.914- 126 1.56  84 2.37 108 2.43  99 2.47
  73  0.999  0.999  0.092- 130 0.98  79 2.40  91 2.40  85 2.40
  74  0.994  0.995  0.437- 133 0.98  80 2.46  86 2.47  92 2.51
  75  0.999  0.999  0.765- 132 0.98  81 2.37  87 2.38  93 2.38
  76  0.999  0.998  0.259- 127 0.98  82 2.40  88 2.40  94 2.41
  77  0.025  0.032  0.573- 131 1.00 128 1.03  89 2.55
  78  1.000  0.999  0.924- 129 0.98  84 2.41  90 2.41  96 2.41
  79  0.250  0.249  0.080-  18 2.36  67 2.37  31 2.38  73 2.40   1 2.48  22 2.52
  80  0.247  0.246  0.413-  16 2.33  32 2.34   2 2.41  68 2.42  74 2.46  23 2.57 110 3.07
  81  0.245  0.244  0.749-  33 2.34  69 2.37  75 2.37  24 2.47  17 2.49   3 2.53
  82  0.748  0.748  0.246-  34 2.34  70 2.37  76 2.40  14 2.41  19 2.47   4 2.53
  83  0.742  0.740  0.584-  15 2.30  35 2.37  71 2.39   5 2.44  20 2.50 113 3.03
  84  0.748  0.748  0.915-  13 2.35  72 2.37  36 2.38  78 2.41  21 2.48   6 2.51
  85  0.749  0.999  0.080-   6 2.35  55 2.37  19 2.37  73 2.40   7 2.47  28 2.52
  86  0.745  0.002  0.411-   4 2.32  56 2.34  20 2.40   8 2.42  74 2.47
  87  0.753  0.001  0.750-  21 2.33  75 2.38  57 2.38   5 2.40   9 2.48  30 2.51
  88  0.249  0.999  0.246-  22 2.34  58 2.37  76 2.40   2 2.41  25 2.47  10 2.52
  89  0.272  0.997  0.581-  59 2.28  23 2.32   3 2.33  11 2.46  26 2.53  77 2.55 119 3.04
  90  0.251  0.999  0.914-   1 2.35  60 2.37  24 2.38  78 2.41  27 2.50  12 2.50
  91  0.999  0.749  0.080-  12 2.35  25 2.37  61 2.37  73 2.40  13 2.47  34 2.52
  92  0.011  0.748  0.410-  10 2.29  62 2.35  26 2.38  14 2.48  74 2.51
  93  0.998  0.752  0.749-  27 2.34  63 2.37  75 2.38  11 2.40  15 2.47  36 2.52
  94  0.999  0.248  0.246-  28 2.34  64 2.37   8 2.40  76 2.41  31 2.45  16 2.55
  95  0.972  0.276  0.581-  29 2.27  65 2.27   9 2.28  53 2.53
  96  1.000  0.250  0.915-   7 2.35  66 2.37  30 2.37  78 2.41  18 2.49  33 2.50
  97  0.334  0.666  0.330-  38 2.45  70 2.46  44 2.46  58 2.47  50 2.48  64 2.48
  98  0.338  0.674  0.668-  51 2.35  45 2.38  39 2.39  71 2.40  59 2.43  65 2.44
  99  0.334  0.667  0.998-  49 2.42  43 2.43  37 2.44  72 2.47  66 2.48  60 2.49
 100  0.666  0.336  0.327-  46 2.36  40 2.38  52 2.39  62 2.40  56 2.44  68 2.46
 101  0.662  0.330  0.665-  69 2.41  57 2.43  41 2.45  47 2.46  63 2.46  53 2.47
 102  0.666  0.332  0.997-  54 2.42  42 2.42  48 2.42  55 2.44  67 2.44  61 2.44
 103  0.666  0.333  0.163-  52 2.46  40 2.46  55 2.46  46 2.47  67 2.47  61 2.47
 104  0.664  0.332  0.494-  47 2.43  68 2.44  56 2.48  41 2.48  53 2.50  62 2.51
 105  0.668  0.336  0.832-  42 2.40  48 2.41  54 2.42  57 2.49  63 2.51  69 2.55
 106  0.333  0.666  0.162-  43 2.40  49 2.40  37 2.40  64 2.45  58 2.46  70 2.46
 107  0.334  0.658  0.497-  44 2.38  38 2.38  50 2.43  65 2.46  59 2.47
 108  0.332  0.664  0.832-  66 2.42  60 2.43  72 2.43  45 2.43  51 2.45  39 2.47
 109  0.399  0.030  0.081-  49 1.55  22 1.55   1 1.55  55 1.56
 110  0.397  0.028  0.414-  50 1.55   2 1.55  23 1.56  56 1.56  80 3.07
 111  0.401  0.031  0.748-  24 1.55  51 1.55   3 1.56  57 1.56
 112  0.600  0.969  0.247-  52 1.55  19 1.55   4 1.56  58 1.56
 113  0.608  0.967  0.581-  20 1.55   5 1.55  53 1.55  59 1.56  83 3.03
 114  0.600  0.969  0.914-  54 1.55   6 1.55  21 1.56  60 1.56
 115  0.969  0.368  0.081-  37 1.55  28 1.55   7 1.55  61 1.56
 116  0.968  0.372  0.413-  38 1.55   8 1.55  29 1.56  62 1.56
 117  0.970  0.371  0.747-  30 1.55  39 1.55   9 1.56  63 1.56
 118  0.031  0.629  0.246-  40 1.55  25 1.55  10 1.56  64 1.56
 119  0.031  0.636  0.581-  26 1.55  11 1.55  41 1.56  65 1.57  89 3.04
 120  0.030  0.630  0.914-  42 1.55  12 1.55  27 1.56  66 1.56
 121  0.630  0.599  0.081-  43 1.55  34 1.55  13 1.55  67 1.56
 122  0.633  0.604  0.415-  44 1.55  14 1.55  68 1.56  35 1.57
 123  0.628  0.598  0.748-  36 1.55  45 1.55  15 1.56  69 1.56
 124  0.368  0.397  0.248-  31 1.55  46 1.55  16 1.56  70 1.56
 125  0.363  0.389  0.579-  32 1.55  47 1.55  71 1.56  17 1.57
 126  0.369  0.399  0.914-  48 1.55  18 1.55  33 1.56  72 1.56
 127  0.996  0.995  0.306-  76 0.98
 128  0.108  0.131  0.599-  77 1.03
 129  0.000  1.000  0.971-  78 0.98
 130  0.999  0.999  0.139-  73 0.98
 131  0.043  0.055  0.525-  77 1.00
 132  0.000  1.000  0.812-  75 0.98
 133  0.917  0.908  0.465-  74 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 =    133
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 573440
   max r-space proj   IRMAX =   7891   max aug-charges    IRDMAX=  16896
   dimension x,y,z NGX =    64 NGY =   64 NGZ =  140
   dimension x,y,z NGXF=   128 NGYF=  128 NGZF=  280
   support grid    NGXF=   128 NGYF=  128 NGZF=  280
   ions per type =              78  30  18   7
 NGX,Y,Z   is equivalent  to a cutoff of  11.14, 11.14, 11.22 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.28, 22.28, 22.45 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    62 NGY =   62 NGZ =  135
 SYSTEM =  HAp                                     
 POSCAR =  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  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.209E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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

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



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


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


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


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.05234420  0.03022094  0.00000000       0.250
   0.00000000  0.06044188  0.00000000       0.250
   0.05234420  0.09066282  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.33880670  0.08209945  0.02081933
   0.32283513  0.07245371  0.35690076
   0.34541362  0.08398773  0.68697046
   0.65061544  0.91073860  0.30824806
   0.66767917  0.91616168  0.64103753
   0.65215897  0.91240652  0.97509482
   0.91732168  0.25474510  0.02100570
   0.92232286  0.25211794  0.35559522
   0.91166373  0.25575210  0.68801938
   0.09106439  0.73920446  0.30728487
   0.07779904  0.75184444  0.63976441
   0.08723432  0.74093840  0.97482045
   0.74329122  0.66094747  0.02115629
   0.75015898  0.67009439  0.35617712
   0.74395652  0.65997199  0.68867142
   0.25960385  0.34718060  0.30918569
   0.22996985  0.29753221  0.63203207
   0.25793562  0.34346333  0.97432457
   0.66196922  0.91750448  0.18773978
   0.66844192  0.91521310  0.52089411
   0.66188703  0.91682066  0.85458175
   0.34739325  0.08703943  0.14147792
   0.35517543  0.09000036  0.47672073
   0.34494171  0.08690688  0.80783110
   0.08308052  0.74262875  0.18690284
   0.08153715  0.74295692  0.51998567
   0.08315040  0.74199403  0.85413297
   0.91138123  0.25943556  0.14159189
   0.90564840  0.26805744  0.47524928
   0.91494926  0.26343648  0.80850251
   0.25379028  0.33457061  0.18838502
   0.26819577  0.35920392  0.51483711
   0.25715793  0.34157979  0.85353245
   0.73902602  0.65062736  0.14179175
   0.73990412  0.65458265  0.47697254
   0.73504867  0.64481348  0.80913890
   0.15458406  0.48572165  0.08117286
   0.15235716  0.49143167  0.41469646
   0.15583434  0.48448926  0.74523004
   0.84519038  0.51410777  0.24773189
   0.84854161  0.50476736  0.58118213
   0.84518948  0.51271039  0.91480144
   0.51231497  0.66691219  0.08144886
   0.51527590  0.67099259  0.41522524
   0.51425156  0.67009686  0.74828671
   0.48473249  0.32916511  0.24849743
   0.48312607  0.32499383  0.57868699
   0.48644588  0.33155990  0.91386622
   0.33229051  0.84473129  0.08108191
   0.33276445  0.84355667  0.41654302
   0.33224429  0.84534553  0.74813721
   0.66858198  0.15475180  0.24822998
   0.66815179  0.15148752  0.58057659
   0.66764671  0.15456242  0.91417876
   0.58833421  0.12416329  0.07923967
   0.58554716  0.12479700  0.40881436
   0.58990102  0.12437707  0.74763792
   0.41143402  0.87566425  0.24571798
   0.41949400  0.86878367  0.58060873
   0.41162063  0.87496552  0.91222741
   0.87523179  0.46310813  0.07881028
   0.87280970  0.46436995  0.40780126
   0.87759834  0.46737786  0.74572468
   0.12322379  0.53322602  0.24524539
   0.13315716  0.54923777  0.58409155
   0.12444915  0.53562043  0.91344643
   0.53526012  0.41060941  0.07911461
   0.53837064  0.41519269  0.41181937
   0.52998570  0.40985642  0.74388164
   0.46281403  0.58618470  0.24592872
   0.45524919  0.57470971  0.59126476
   0.46303908  0.58776008  0.91355906
   0.99949288  0.99906813  0.09217895
   0.99376034  0.99505540  0.43674373
   0.99869166  0.99918501  0.76459730
   0.99883276  0.99768401  0.25892321
   0.02526992  0.03166469  0.57284881
   0.99955533  0.99902358  0.92420808
   0.24961551  0.24942122  0.08014462
   0.24710011  0.24622964  0.41264136
   0.24503421  0.24447167  0.74875671
   0.74847520  0.74839829  0.24605690
   0.74239003  0.73959184  0.58436669
   0.74831357  0.74829595  0.91471775
   0.74928595  0.99936778  0.08016609
   0.74534299  0.00230514  0.41134027
   0.75316032  0.00129228  0.74969343
   0.24932981  0.99896065  0.24557669
   0.27249973  0.99665448  0.58106573
   0.25074666  0.99934345  0.91441807
   0.99914111  0.74868614  0.07995208
   0.01067676  0.74781885  0.41039625
   0.99816981  0.75223620  0.74930639
   0.99873810  0.24792340  0.24571497
   0.97236254  0.27582216  0.58095070
   0.99959112  0.25020543  0.91455471
   0.33419514  0.66642621  0.32957711
   0.33828660  0.67415707  0.66794296
   0.33372295  0.66710621  0.99803282
   0.66581417  0.33561648  0.32731943
   0.66171087  0.33046486  0.66505112
   0.66560590  0.33216420  0.99669453
   0.66642975  0.33257891  0.16311663
   0.66365161  0.33205100  0.49443839
   0.66799266  0.33599658  0.83229619
   0.33259706  0.66608660  0.16245225
   0.33375406  0.65768034  0.49664322
   0.33170988  0.66411603  0.83158306
   0.39948819  0.02973646  0.08063529
   0.39722951  0.02791623  0.41439208
   0.40122161  0.03072100  0.74825547
   0.60020884  0.96946285  0.24719278
   0.60842096  0.96739995  0.58070295
   0.60047728  0.96948383  0.91417054
   0.96936876  0.36840463  0.08061474
   0.96836527  0.37165373  0.41279144
   0.96960600  0.37093125  0.74749088
   0.03074265  0.62937927  0.24647128
   0.03070106  0.63615441  0.58123428
   0.03024248  0.63028652  0.91446849
   0.62991349  0.59944752  0.08085848
   0.63340783  0.60415212  0.41457275
   0.62814332  0.59834671  0.74792270
   0.36752917  0.39735419  0.24779431
   0.36261759  0.38886559  0.57880974
   0.36866453  0.39885086  0.91401619
   0.99618413  0.99457200  0.30607182
   0.10849848  0.13102093  0.59856561
   0.00049065  0.99968995  0.97141690
   0.99925014  0.99856008  0.13935886
   0.04336305  0.05499065  0.52544988
   0.00000549  0.99998200  0.81184240
   0.91651260  0.90793321  0.46474824
 
 position of ions in cartesian coordinates  (Angst):
   2.84422117  0.67916036  0.43167949
   2.73772705  0.59936683  7.40017682
   2.89831298  0.69478093 14.24402376
   1.86502166  7.53400327  6.39138505
   2.00211600  7.57886517 13.29162497
   1.87179960  7.54780096 20.21815269
   7.54571769  2.10735595  0.43554383
   7.60603725  2.08562302  7.37310701
   7.48686254  2.11568625 14.26577254
  -2.66063703  6.11500247  6.37141362
  -2.84771929  6.21956560 13.26522749
  -2.70550393  6.12934634 20.21246391
   3.94329722  5.46762853  0.43866615
   3.96521276  5.54329560  7.38517238
   3.95431123  5.45955900 14.27929239
   0.82161492  2.87202031  6.41082619
   0.77567085  2.46130848 13.10490092
   0.82343362  2.84126955 20.20218198
   1.94116040  7.58997340  3.89269996
   2.01393245  7.57101817 10.80050517
   1.94364124  7.58431655 17.71936853
   2.90264754  0.72002584  2.93348116
   2.96284251  0.74451990  9.88459011
   2.87986310  0.71892937 16.75001465
  -2.75325493  6.14332963  3.87534634
  -2.76956477  6.14604437 10.78166906
  -2.74955592  6.13807890 17.71006314
   7.46657155  2.14615735  2.93584426
   7.37063188  2.21748109  9.85408017
   7.48154520  2.17925462 16.76393604
   0.82630909  2.76770531  3.90607875
   0.84626198  2.97148215 10.67491602
   0.82500098  2.82568808 17.69761163
   3.95184502  5.38225634  2.93998810
   3.94134200  5.41497613  9.88981121
   3.94162032  5.33416155 16.77713139
  -0.84323342  4.01808868  1.68308267
  -0.89177667  4.06532435  8.59854468
  -0.82540464  4.00789386 15.45200985
   5.61797185  4.25291030  5.13660945
   5.69459380  4.17564260 12.05055012
   5.62463722  4.24135065 18.96799669
   1.70848789  5.51697119  1.68880559
   1.71728293  5.55072589  8.60950868
   1.71177631  5.54331602 15.51538859
   3.05812230  2.72298877  5.15248256
   3.06269981  2.68848227 11.99881465
   3.06305110  2.74279949 18.94860534
  -0.86041176  6.98796372  1.68119689
  -0.85027457  6.97824677  8.63683229
  -0.86378695  6.99304497 15.51228876
   5.64729295  1.28017033  5.14693700
   5.65877415  1.25316689 12.03799471
   5.63926366  1.27860373 18.95508572
   5.02684683  1.02712965  1.64299901
   4.99719782  1.03237201  8.47658192
   5.04079222  1.02889811 15.50193609
  -0.25215881  7.24385380  5.09485189
  -0.14230643  7.18693488 12.03866092
  -0.24703907  7.23807364 18.91462520
   6.14851034  3.83102042  1.63409580
   6.11934759  3.84145867  8.45557590
   6.15072339  3.86634133 15.46226598
  -1.36967632  4.41106437  5.08505300
  -1.35126456  4.54352008 12.11087579
  -1.36940738  4.43087191 18.93990118
   3.15178571  3.39672943  1.64040591
   3.15960784  3.43464421  8.53888955
   3.10499996  3.39050040 15.42405152
   1.62120798  4.84916030  5.09922145
   1.60375300  4.75423441 12.25960895
   1.61583367  4.86219242 18.94223645
   4.77568485  8.26470129  1.91128911
   4.74009178  8.23150641  9.05568492
   4.76747315  8.26566825 15.85358134
   4.77598995  8.25325132  5.36865638
   0.09014914  0.26194332 11.87776265
   4.77649408  8.26433280 19.16303901
   1.19311112  2.06331462  1.66176274
   1.18432689  2.03691257  8.55593303
   1.17298930  2.02236996 15.52513374
   3.57514341  6.19105760  5.10187931
   3.55907720  6.11820706 12.11658073
   3.57408829  6.19021104 18.96626135
   2.38423793  8.26718015  1.66220783
   7.10862328  0.01906907  8.52895550
   7.18813318  0.01069029 15.54455632
  -2.38947686  8.26381221  5.09192225
  -2.15713964  8.24473459 12.04813668
  -2.37777120  8.26697890 18.96004759
   5.96816861  6.19343884  1.65777035
  -3.46965526  6.18626427  8.50938172
   5.94193529  6.22280635 15.53653113
   8.35600100  2.05092404  5.09478952
   7.97081089  2.28171404 12.04575161
   8.35325003  2.06980194 18.96288079
   0.00938060  5.51295091  6.83363315
   0.01153967  5.57690379 13.84949702
   0.00162239  5.51857615 20.69376187
   4.75703054  2.77635720  6.78682130
   4.74243976  2.73374089 13.78953604
   4.77152955  2.74779847 20.66601314
   4.77741837  2.75122913  3.38214996
   4.75340248  2.74686206 10.25195779
   4.77602449  2.77950149 17.25728744
  -0.00426262  5.51014158  3.36837441
   0.04693819  5.44060155 10.29767387
  -0.00332541  5.49384017 17.24250087
   3.67395007  0.24599217  1.67193652
   3.66106831  0.23093449  8.59223353
   3.68580566  0.25413669 15.51474084
   1.10305834  8.01979432  5.12543124
   1.19135435  8.00272913 12.04061464
   1.10552231  8.01996786 18.95491514
   7.50003277  3.04759417  1.67151033
   7.47492928  3.07447205  8.55904491
   7.49023152  3.06849541 15.49888735
  -2.71230604  5.20648349  5.11047129
  -2.74506188  5.26253022 12.05163150
  -2.72141681  5.21398860 18.96109304
   3.15402394  4.95887576  1.67656419
   3.16493289  4.99779416  8.59597961
   3.14237255  4.94976938 15.50784099
   1.61290148  3.28707682  5.13790356
   1.60652751  3.21685566 12.00135976
   1.61659834  3.29945789 18.95171475
   4.76555303  8.22750750  6.34626153
   0.41062825  1.08385885 12.41098894
  -4.76991067  8.26984526 20.14189268
   4.77579262  8.26049852  2.88954324
   0.15157105  0.45490519 10.89496700
  -4.77593977  8.27226123 16.83318719
   4.41831175  7.51079589  9.63634589
 


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


 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   :      61453.03 KBytes
  max/ min on nodes  :       5759.52       4790.38


 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    75901. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24939. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        186. kBytes
   wavefun   :       9654. kBytes
 
     INWAV:  cpu time    0.00: real time    0.00
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 67
  (NGX  =128   NGY  =128   NGZ  =280)
  gives a total of  64387 points

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


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


 Maximum index for non-local projection operator          927
 Maximum index for augmentation-charges          740 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.05: real time    0.11
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.55
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.67

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8235152E+04  (-0.3897364E+05)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -16163.00140853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.18423995
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.03679371
  eigenvalues    EBANDS =      -246.84774731
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      8235.15202997 eV

  energy without entropy =     8235.18882368  energy(sigma->0) =     8235.17042682


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




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


     EDDAV:  cpu time    1.70: real time    1.71
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.72

 eigenvalue-minimisations  :  4914
 total energy-change (2. order) :-0.8461558E+04  (-0.8204187E+04)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -16163.00140853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.18423995
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8708.44232089
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -226.40574990 eV

  energy without entropy =     -226.40574990  energy(sigma->0) =     -226.40574990


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




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


     EDDAV:  cpu time    1.73: real time    1.74
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.74

 eigenvalue-minimisations  :  4950
 total energy-change (2. order) :-0.7749398E+03  (-0.7715596E+03)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -16163.00140853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.18423995
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9483.38209529
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.34552431 eV

  energy without entropy =    -1001.34552431  energy(sigma->0) =    -1001.34552431


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




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


     EDDAV:  cpu time    2.00: real time    2.01
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.00: real time    2.01

 eigenvalue-minimisations  :  6039
 total energy-change (2. order) :-0.4167084E+02  (-0.4158489E+02)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -16163.00140853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.18423995
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9525.05293661
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =     -1043.01636563 eV

  energy without entropy =    -1043.01636563  energy(sigma->0) =    -1043.01636563


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




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


     EDDAV:  cpu time    2.44: real time    2.45
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.50: real time    2.51

 eigenvalue-minimisations  :  7416
 total energy-change (2. order) :-0.3883787E+01  (-0.3882601E+01)
 number of electron     864.0000050 magnetization 
 augmentation part      135.4696994 magnetization 

 Broyden mixing:
  rms(total) = 0.10095E+02    rms(broyden)= 0.10091E+02
  rms(prec ) = 0.10443E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -16163.00140853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.18423995
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9528.93672401
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =     -1046.90015302 eV

  energy without entropy =    -1046.90015302  energy(sigma->0) =    -1046.90015302


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.23
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4236
 total energy-change (2. order) : 0.1044691E+03  (-0.5653609E+02)
 number of electron     864.0000045 magnetization 
 augmentation part      125.4541434 magnetization 

 Broyden mixing:
  rms(total) = 0.43629E+01    rms(broyden)= 0.43615E+01
  rms(prec ) = 0.44058E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2880
  1.2880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17213.97407321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3622.36446261
  PAW double counting   =     69472.14683328   -69317.58639742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8294.10173649
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -942.43105879 eV

  energy without entropy =     -942.43105879  energy(sigma->0) =     -942.43105879


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




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


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

 eigenvalue-minimisations  :  5741
 total energy-change (2. order) : 0.3918696E+00  (-0.3067503E+01)
 number of electron     864.0000044 magnetization 
 augmentation part      123.2661380 magnetization 

 Broyden mixing:
  rms(total) = 0.18686E+01    rms(broyden)= 0.18683E+01
  rms(prec ) = 0.18973E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6030
  1.1814  2.0246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17305.69049456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3630.09269944
  PAW double counting   =     86626.56066259   -86561.07351981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8120.64838924
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -942.03918915 eV

  energy without entropy =     -942.03918915  energy(sigma->0) =     -942.03918915


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  4611
 total energy-change (2. order) : 0.1071955E+00  (-0.1146833E+01)
 number of electron     864.0000044 magnetization 
 augmentation part      123.9203142 magnetization 

 Broyden mixing:
  rms(total) = 0.37223E+00    rms(broyden)= 0.37208E+00
  rms(prec ) = 0.39967E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5602
  2.3649  1.1578  1.1578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17228.62676141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3625.47131984
  PAW double counting   =     99608.67521016   -99602.29679128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8133.87482341
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.93199367 eV

  energy without entropy =     -941.93199367  energy(sigma->0) =     -941.93199367


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  4989
 total energy-change (2. order) : 0.3026058E+00  (-0.2474335E+00)
 number of electron     864.0000044 magnetization 
 augmentation part      123.2488276 magnetization 

 Broyden mixing:
  rms(total) = 0.12212E+00    rms(broyden)= 0.12199E+00
  rms(prec ) = 0.12590E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5463
  1.0693  1.0693  2.1943  1.8521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17313.70142560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.65901922
  PAW double counting   =    102341.95181022  -102348.10686627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8042.15177786
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.62938787 eV

  energy without entropy =     -941.62938787  energy(sigma->0) =     -941.62938787


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.24: real time    1.24
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  7142
 total energy-change (2. order) :-0.3611262E-01  (-0.3618206E-01)
 number of electron     864.0000044 magnetization 
 augmentation part      123.0428202 magnetization 

 Broyden mixing:
  rms(total) = 0.75879E-01    rms(broyden)= 0.75860E-01
  rms(prec ) = 0.78970E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6895
  2.5733  2.5733  1.1090  1.1090  1.0829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17315.86952037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.66184593
  PAW double counting   =    101882.83653087  -101886.05548106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8042.95872829
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66550049 eV

  energy without entropy =     -941.66550049  energy(sigma->0) =     -941.66550049


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




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


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

 eigenvalue-minimisations  :  6614
 total energy-change (2. order) :-0.1532263E-01  (-0.1359329E-01)
 number of electron     864.0000044 magnetization 
 augmentation part      123.0375323 magnetization 

 Broyden mixing:
  rms(total) = 0.28273E-01    rms(broyden)= 0.28245E-01
  rms(prec ) = 0.29840E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6280
  2.6255  2.4895  1.5867  1.0617  1.0617  0.9429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17315.54556449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.46057502
  PAW double counting   =    101575.04796784  -101574.68518697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8046.67846695
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68082312 eV

  energy without entropy =     -941.68082312  energy(sigma->0) =     -941.68082312


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.26: real time    1.27
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.68: real time    1.68

 eigenvalue-minimisations  :  7379
 total energy-change (2. order) :-0.2554099E-02  (-0.4335104E-02)
 number of electron     864.0000044 magnetization 
 augmentation part      122.9519667 magnetization 

 Broyden mixing:
  rms(total) = 0.13209E-01    rms(broyden)= 0.13200E-01
  rms(prec ) = 0.13721E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7552
  2.9334  2.9334  2.4680  1.0441  1.0441  0.9319  0.9319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17321.13595353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82782841
  PAW double counting   =    101732.86544192  -101732.06380852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.89673792
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68337722 eV

  energy without entropy =     -941.68337722  energy(sigma->0) =     -941.68337722


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.25: real time    1.26
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  7387
 total energy-change (2. order) :-0.1497652E-02  (-0.1571352E-02)
 number of electron     864.0000044 magnetization 
 augmentation part      122.9182717 magnetization 

 Broyden mixing:
  rms(total) = 0.48047E-02    rms(broyden)= 0.47984E-02
  rms(prec ) = 0.49647E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7261
  3.5975  2.6256  2.4667  1.0514  1.0472  1.0472  0.9868  0.9868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17323.27465884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.92226237
  PAW double counting   =    101797.11443643  -101794.73706659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.42970067
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68487487 eV

  energy without entropy =     -941.68487487  energy(sigma->0) =     -941.68487487


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




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


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

 eigenvalue-minimisations  :  7492
 total energy-change (2. order) :-0.4157994E-03  (-0.4755918E-03)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8994584 magnetization 

 Broyden mixing:
  rms(total) = 0.26684E-02    rms(broyden)= 0.26636E-02
  rms(prec ) = 0.28087E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6969
  3.8955  2.7732  2.3890  1.4082  1.0505  1.0505  0.9521  0.9521  0.8006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17324.30152858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97653347
  PAW double counting   =    101776.70932434  -101773.78193914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.00753319
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68529067 eV

  energy without entropy =     -941.68529067  energy(sigma->0) =     -941.68529067


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




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


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

 eigenvalue-minimisations  :  7484
 total energy-change (2. order) :-0.1311629E-03  (-0.1512794E-03)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8932033 magnetization 

 Broyden mixing:
  rms(total) = 0.11365E-02    rms(broyden)= 0.11338E-02
  rms(prec ) = 0.11644E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7016
  4.4088  2.8115  2.3725  1.6668  1.0491  1.0491  0.9802  0.9456  0.9456  0.7865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17324.21227535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96322194
  PAW double counting   =    101777.26795207  -101774.08119853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.34297438
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68542183 eV

  energy without entropy =     -941.68542183  energy(sigma->0) =     -941.68542183


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




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


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

 eigenvalue-minimisations  :  7491
 total energy-change (2. order) :-0.6053458E-04  (-0.6022060E-04)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8875844 magnetization 

 Broyden mixing:
  rms(total) = 0.61247E-03    rms(broyden)= 0.61048E-03
  rms(prec ) = 0.64800E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7795
  4.7365  2.8162  2.4421  2.0908  1.8264  1.0574  1.0574  0.9758  0.9407  0.9407
  0.6907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17324.32160470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96643843
  PAW double counting   =    101781.76346011  -101778.38623972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.42738892
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68548236 eV

  energy without entropy =     -941.68548236  energy(sigma->0) =     -941.68548236


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




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


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

 eigenvalue-minimisations  :  7115
 total energy-change (2. order) :-0.1343229E-04  (-0.1161459E-04)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8844948 magnetization 

 Broyden mixing:
  rms(total) = 0.35024E-03    rms(broyden)= 0.34944E-03
  rms(prec ) = 0.37720E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7328
  4.3832  2.9177  2.7511  2.4576  1.6809  1.0421  1.0421  1.0616  0.9623  0.9623
  0.8421  0.6909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17324.39814158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97114962
  PAW double counting   =    101785.13996741  -101781.67943937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.43888431
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68549580 eV

  energy without entropy =     -941.68549580  energy(sigma->0) =     -941.68549580


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.13: real time    1.13
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.54

 eigenvalue-minimisations  :  6407
 total energy-change (2. order) :-0.2387082E-05  (-0.3793546E-05)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8840029 magnetization 

 Broyden mixing:
  rms(total) = 0.36272E-03    rms(broyden)= 0.36253E-03
  rms(prec ) = 0.37973E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7337
  4.9632  3.1954  2.7005  2.4383  1.7866  1.0388  1.0388  1.1260  0.9684  0.9684
  0.8244  0.8244  0.6656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17324.31990111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96689785
  PAW double counting   =    101783.36050592  -101779.92398274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.48887053
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68549818 eV

  energy without entropy =     -941.68549818  energy(sigma->0) =     -941.68549818


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.02: real time    1.02
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5470
 total energy-change (2. order) :-0.3292065E-05  (-0.1200019E-05)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8835095 magnetization 

 Broyden mixing:
  rms(total) = 0.14224E-03    rms(broyden)= 0.14209E-03
  rms(prec ) = 0.15107E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6547
  4.0674  3.3807  2.8125  2.4213  1.7875  1.0974  1.0974  1.0488  1.0488  1.0287
  0.9764  0.9764  0.7625  0.6601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17324.34824060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96766897
  PAW double counting   =    101784.10792002  -101780.61769421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.51500809
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68550148 eV

  energy without entropy =     -941.68550148  energy(sigma->0) =     -941.68550148


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.96: real time    0.96
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4898
 total energy-change (2. order) : 0.8029601E-06  (-0.9817613E-06)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8835095 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.34854805
  -Hartree energ DENC   =    -17324.29771827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96520539
  PAW double counting   =    101783.40890127  -101779.96042991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.52131157
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68550067 eV

  energy without entropy =     -941.68550067  energy(sigma->0) =     -941.68550067


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2471       2 -71.6092       3 -71.5912       4 -71.3722       5 -71.8041
       6 -71.2431       7 -71.2379       8 -71.6049       9 -71.6179      10 -71.4017
      11 -71.7648      12 -71.2562      13 -71.2490      14 -71.5140      15 -71.6005
      16 -71.3678      17 -72.1161      18 -71.2444      19 -71.3281      20 -71.8159
      21 -71.3101      22 -71.2304      23 -71.6349      24 -71.4599      25 -71.3367
      26 -71.7374      27 -71.3200      28 -71.2240      29 -71.6931      30 -71.4397
      31 -71.3286      32 -71.7736      33 -71.3283      34 -71.2320      35 -71.6905
      36 -71.4561      37 -71.4623      38 -71.8049      39 -71.7839      40 -71.6010
      41 -72.0622      42 -71.5209      43 -71.4671      44 -71.7535      45 -71.7526
      46 -71.6057      47 -71.9949      48 -71.5192      49 -71.4657      50 -71.8011
      51 -71.7810      52 -71.5816      53 -72.1227      54 -71.5060      55 -71.4421
      56 -71.8441      57 -71.7181      58 -71.5545      59 -72.1402      60 -71.4897
      61 -71.4391      62 -71.8067      63 -71.7029      64 -71.5498      65 -72.0768
      66 -71.4992      67 -71.4468      68 -71.7657      69 -71.7442      70 -71.5653
      71 -72.0777      72 -71.4954      73 -70.9190      74 -71.4914      75 -71.0973
      76 -71.0676      77 -73.5701      78 -70.9759      79 -44.3388      80 -44.8651
      81 -44.6863      82 -44.4456      83 -45.2740      84 -44.3784      85 -44.3132
      86 -44.7290      87 -44.5321      88 -44.4536      89 -44.9562      90 -44.3802
      91 -44.3153      92 -44.7915      93 -44.5397      94 -44.4379      95 -45.0922
      96 -44.3699      97 -44.8597      98 -44.9311      99 -44.6431     100 -44.7126
     101 -45.0398     102 -44.5681     103 -44.7034     104 -45.0848     105 -44.8073
     106 -44.6056     107 -45.0430     108 -44.7307     109 -86.2812     110 -86.6520
     111 -86.5635     112 -86.3923     113 -86.8926     114 -86.3235     115 -86.2777
     116 -86.6523     117 -86.5677     118 -86.4063     119 -86.8338     120 -86.3334
     121 -86.2839     122 -86.6248     123 -86.5708     124 -86.4041     125 -86.9297
     126 -86.3332     127 -35.8140     128 -36.6223     129 -35.6924     130 -35.6480
     131 -36.8095     132 -35.7277     133 -36.3252
 
 
 
 E-fermi :   2.2844     XC(G=0): -10.0017     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3886      2.00000
      2     -36.2371      2.00000
      3     -36.1954      2.00000
      4     -36.1586      2.00000
      5     -36.1552      2.00000
      6     -36.0969      2.00000
      7     -36.0627      2.00000
      8     -35.9805      2.00000
      9     -35.9677      2.00000
     10     -35.9175      2.00000
     11     -35.9154      2.00000
     12     -35.8564      2.00000
     13     -35.8488      2.00000
     14     -35.8443      2.00000
     15     -35.8112      2.00000
     16     -35.8067      2.00000
     17     -35.7565      2.00000
     18     -35.7233      2.00000
     19     -35.6873      2.00000
     20     -35.6660      2.00000
     21     -35.6585      2.00000
     22     -35.5775      2.00000
     23     -35.5696      2.00000
     24     -35.5621      2.00000
     25     -35.5053      2.00000
     26     -35.5026      2.00000
     27     -35.4947      2.00000
     28     -35.4619      2.00000
     29     -35.4406      2.00000
     30     -35.4377      2.00000
     31     -18.6448      2.00000
     32     -18.6069      2.00000
     33     -18.5591      2.00000
     34     -18.3936      2.00000
     35     -18.3464      2.00000
     36     -18.3055      2.00000
     37     -18.2862      2.00000
     38     -18.2701      2.00000
     39     -18.2399      2.00000
     40     -18.2077      2.00000
     41     -18.1265      2.00000
     42     -18.0763      2.00000
     43     -18.0697      2.00000
     44     -18.0663      2.00000
     45     -18.0140      2.00000
     46     -18.0064      2.00000
     47     -17.9773      2.00000
     48     -17.8957      2.00000
     49     -17.8933      2.00000
     50     -17.6792      2.00000
     51     -17.5789      2.00000
     52     -17.5311      2.00000
     53     -17.5222      2.00000
     54     -17.4759      2.00000
     55     -17.4361      2.00000
     56     -17.4206      2.00000
     57     -17.3945      2.00000
     58     -17.3571      2.00000
     59     -17.3431      2.00000
     60     -17.3233      2.00000
     61     -17.3023      2.00000
     62     -17.2882      2.00000
     63     -17.2833      2.00000
     64     -17.2601      2.00000
     65     -17.2408      2.00000
     66     -17.2239      2.00000
     67     -17.1967      2.00000
     68     -17.1806      2.00000
     69     -17.1671      2.00000
     70     -17.1598      2.00000
     71     -17.1488      2.00000
     72     -17.1384      2.00000
     73     -17.1261      2.00000
     74     -17.1214      2.00000
     75     -17.0944      2.00000
     76     -17.0924      2.00000
     77     -17.0875      2.00000
     78     -17.0707      2.00000
     79     -17.0582      2.00000
     80     -17.0544      2.00000
     81     -17.0522      2.00000
     82     -17.0399      2.00000
     83     -17.0256      2.00000
     84     -17.0047      2.00000
     85     -16.9930      2.00000
     86     -16.9881      2.00000
     87     -16.9782      2.00000
     88     -16.9652      2.00000
     89     -16.9585      2.00000
     90     -16.9559      2.00000
     91     -16.9509      2.00000
     92     -16.9463      2.00000
     93     -16.9386      2.00000
     94     -16.9190      2.00000
     95     -16.9012      2.00000
     96     -16.8969      2.00000
     97     -16.8778      2.00000
     98     -16.8731      2.00000
     99     -16.8689      2.00000
    100     -16.8575      2.00000
    101     -16.8420      2.00000
    102     -16.8362      2.00000
    103     -16.8222      2.00000
    104     -16.8209      2.00000
    105     -16.8136      2.00000
    106     -16.8031      2.00000
    107     -16.7915      2.00000
    108     -16.7810      2.00000
    109     -16.7760      2.00000
    110     -16.7574      2.00000
    111     -16.7493      2.00000
    112     -16.7380      2.00000
    113     -16.7117      2.00000
    114     -16.7081      2.00000
    115     -16.7046      2.00000
    116     -16.7017      2.00000
    117     -16.6881      2.00000
    118     -16.6863      2.00000
    119     -16.6730      2.00000
    120     -16.6613      2.00000
    121     -16.6469      2.00000
    122     -16.6347      2.00000
    123     -16.6073      2.00000
    124     -16.6022      2.00000
    125     -16.6001      2.00000
    126     -16.5848      2.00000
    127     -16.5735      2.00000
    128     -16.5706      2.00000
    129     -16.5530      2.00000
    130     -16.5517      2.00000
    131     -16.5406      2.00000
    132     -16.4917      2.00000
    133     -16.4898      2.00000
    134     -16.4623      2.00000
    135     -16.4307      2.00000
    136     -16.4294      2.00000
    137     -16.4093      2.00000
    138     -16.3601      2.00000
    139     -16.3529      2.00000
    140     -15.7664      2.00000
    141     -15.7006      2.00000
    142     -15.6880      2.00000
    143     -15.6627      2.00000
    144     -15.5681      2.00000
    145     -15.5205      2.00000
    146     -15.4725      2.00000
    147     -15.4602      2.00000
    148     -15.4462      2.00000
    149     -15.4318      2.00000
    150     -15.3988      2.00000
    151     -15.3786      2.00000
    152     -15.3567      2.00000
    153     -15.3498      2.00000
    154     -15.3465      2.00000
    155     -15.3245      2.00000
    156     -15.3193      2.00000
    157     -15.2881      2.00000
    158     -15.2612      2.00000
    159     -15.2574      2.00000
    160     -15.2279      2.00000
    161     -15.2059      2.00000
    162     -15.1938      2.00000
    163     -15.1864      2.00000
    164     -15.1780      2.00000
    165     -15.1763      2.00000
    166     -15.1684      2.00000
    167     -15.1455      2.00000
    168     -15.1360      2.00000
    169     -15.1286      2.00000
    170     -15.1210      2.00000
    171     -15.1013      2.00000
    172     -15.0966      2.00000
    173     -15.0721      2.00000
    174     -15.0694      2.00000
    175     -15.0681      2.00000
    176     -15.0116      2.00000
    177     -14.9983      2.00000
    178     -14.9967      2.00000
    179     -14.9743      2.00000
    180     -14.9689      2.00000
    181     -14.9668      2.00000
    182     -14.9400      2.00000
    183     -14.9380      2.00000
    184     -14.9335      2.00000
    185     -14.9294      2.00000
    186     -14.9017      2.00000
    187     -14.8724      2.00000
    188     -14.8675      2.00000
    189     -14.8414      2.00000
    190     -14.8378      2.00000
    191     -14.8350      2.00000
    192     -14.7724      2.00000
    193     -14.7680      2.00000
    194     -14.7540      2.00000
    195     -14.6636      2.00000
    196     -14.6243      2.00000
    197     -14.5388      2.00000
    198     -14.4671      2.00000
    199      -6.2787      2.00000
    200      -5.5006      2.00000
    201      -5.2281      2.00000
    202      -5.1859      2.00000
    203      -5.1737      2.00000
    204      -5.1108      2.00000
    205      -5.0018      2.00000
    206      -4.9807      2.00000
    207      -4.9523      2.00000
    208      -4.9141      2.00000
    209      -4.9066      2.00000
    210      -4.8240      2.00000
    211      -4.7646      2.00000
    212      -4.7536      2.00000
    213      -4.6794      2.00000
    214      -4.6720      2.00000
    215      -4.6545      2.00000
    216      -4.6012      2.00000
    217      -4.5994      2.00000
    218      -3.3966      2.00000
    219      -3.3233      2.00000
    220      -3.3164      2.00000
    221      -3.1983      2.00000
    222      -3.1628      2.00000
    223      -3.0982      2.00000
    224      -3.0804      2.00000
    225      -3.0729      2.00000
    226      -3.0558      2.00000
    227      -2.9890      2.00000
    228      -2.9704      2.00000
    229      -2.9590      2.00000
    230      -2.9310      2.00000
    231      -2.9197      2.00000
    232      -2.9112      2.00000
    233      -2.8682      2.00000
    234      -2.8595      2.00000
    235      -2.8538      2.00000
    236      -2.8294      2.00000
    237      -2.8227      2.00000
    238      -2.7990      2.00000
    239      -2.7859      2.00000
    240      -2.7704      2.00000
    241      -2.7612      2.00000
    242      -2.7426      2.00000
    243      -2.7295      2.00000
    244      -2.7037      2.00000
    245      -2.6825      2.00000
    246      -2.6653      2.00000
    247      -2.6426      2.00000
    248      -2.6411      2.00000
    249      -2.6297      2.00000
    250      -2.6071      2.00000
    251      -2.6055      2.00000
    252      -2.5840      2.00000
    253      -2.5537      2.00000
    254      -2.5453      2.00000
    255      -2.5249      2.00000
    256      -2.5142      2.00000
    257      -2.4968      2.00000
    258      -2.4801      2.00000
    259      -2.4581      2.00000
    260      -2.4545      2.00000
    261      -2.4010      2.00000
    262      -2.3843      2.00000
    263      -2.3750      2.00000
    264      -2.3561      2.00000
    265      -2.3508      2.00000
    266      -2.3400      2.00000
    267      -2.3076      2.00000
    268      -2.2961      2.00000
    269      -2.2891      2.00000
    270      -2.2054      2.00000
    271      -2.2017      2.00000
    272      -2.1980      2.00000
    273      -2.1771      2.00000
    274      -2.1732      2.00000
    275      -2.1632      2.00000
    276      -1.9460      2.00000
    277      -1.6411      2.00000
    278      -1.3371      2.00000
    279      -1.3188      2.00000
    280      -1.2574      2.00000
    281      -1.0882      2.00000
    282      -1.0602      2.00000
    283      -1.0191      2.00000
    284      -0.9831      2.00000
    285      -0.9242      2.00000
    286      -0.9094      2.00000
    287      -0.8808      2.00000
    288      -0.8652      2.00000
    289      -0.8492      2.00000
    290      -0.8261      2.00000
    291      -0.7589      2.00000
    292      -0.7522      2.00000
    293      -0.7186      2.00000
    294      -0.7137      2.00000
    295      -0.6891      2.00000
    296      -0.6573      2.00000
    297      -0.6381      2.00000
    298      -0.6237      2.00000
    299      -0.6073      2.00000
    300      -0.5902      2.00000
    301      -0.5787      2.00000
    302      -0.5626      2.00000
    303      -0.5530      2.00000
    304      -0.5357      2.00000
    305      -0.5182      2.00000
    306      -0.5015      2.00000
    307      -0.4478      2.00000
    308      -0.4364      2.00000
    309      -0.4176      2.00000
    310      -0.4127      2.00000
    311      -0.4063      2.00000
    312      -0.3943      2.00000
    313      -0.3858      2.00000
    314      -0.3809      2.00000
    315      -0.3706      2.00000
    316      -0.3596      2.00000
    317      -0.3147      2.00000
    318      -0.3089      2.00000
    319      -0.2928      2.00000
    320      -0.2841      2.00000
    321      -0.2625      2.00000
    322      -0.2569      2.00000
    323      -0.2343      2.00000
    324      -0.2306      2.00000
    325      -0.1908      2.00000
    326      -0.1828      2.00000
    327      -0.1334      2.00000
    328      -0.1303      2.00000
    329      -0.1193      2.00000
    330      -0.1131      2.00000
    331      -0.1022      2.00000
    332      -0.0979      2.00000
    333      -0.0811      2.00000
    334      -0.0704      2.00000
    335      -0.0338      2.00000
    336      -0.0098      2.00000
    337      -0.0035      2.00000
    338       0.0149      2.00000
    339       0.0690      2.00000
    340       0.0781      2.00000
    341       0.1024      2.00000
    342       0.1433      2.00000
    343       0.1479      2.00000
    344       0.1533      2.00000
    345       0.1770      2.00000
    346       0.2078      2.00000
    347       0.2211      2.00000
    348       0.2256      2.00000
    349       0.2596      2.00000
    350       0.2633      2.00000
    351       0.2687      2.00000
    352       0.2789      2.00000
    353       0.2855      2.00000
    354       0.3080      2.00000
    355       0.3619      2.00000
    356       0.3678      2.00000
    357       0.3818      2.00000
    358       0.3909      2.00000
    359       0.4006      2.00000
    360       0.4315      2.00000
    361       0.4382      2.00000
    362       0.4438      2.00000
    363       0.5085      2.00000
    364       0.5122      2.00000
    365       0.5588      2.00000
    366       0.6363      2.00000
    367       0.6390      2.00000
    368       0.7433      2.00000
    369       0.7680      2.00000
    370       0.7985      2.00000
    371       0.8637      2.00000
    372       0.8872      2.00000
    373       0.9147      2.00000
    374       0.9738      2.00000
    375       0.9888      2.00000
    376       0.9995      2.00000
    377       1.0172      2.00000
    378       1.0275      2.00000
    379       1.0560      2.00000
    380       1.0654      2.00000
    381       1.0896      2.00000
    382       1.1049      2.00000
    383       1.1287      2.00000
    384       1.1533      2.00000
    385       1.1651      2.00000
    386       1.1712      2.00000
    387       1.1952      2.00000
    388       1.2029      2.00000
    389       1.2174      2.00000
    390       1.2319      2.00000
    391       1.2553      2.00000
    392       1.2693      2.00000
    393       1.2829      2.00000
    394       1.2926      2.00000
    395       1.3112      2.00000
    396       1.3237      2.00000
    397       1.3432      2.00000
    398       1.3604      2.00000
    399       1.3998      2.00000
    400       1.4206      2.00000
    401       1.4282      2.00000
    402       1.4474      2.00000
    403       1.4487      2.00000
    404       1.4673      2.00000
    405       1.4734      2.00000
    406       1.4781      2.00000
    407       1.4986      2.00000
    408       1.5132      2.00000
    409       1.5254      2.00000
    410       1.5606      2.00000
    411       1.5690      2.00000
    412       1.5751      2.00000
    413       1.5994      2.00000
    414       1.6092      2.00000
    415       1.6361      2.00000
    416       1.6432      2.00000
    417       1.6579      2.00000
    418       1.6885      2.00000
    419       1.7029      2.00000
    420       1.7286      2.00000
    421       1.7339      2.00000
    422       1.7655      2.00000
    423       1.7690      2.00000
    424       1.8202      2.00000
    425       1.8264      2.00000
    426       1.8527      2.00000
    427       1.9022      2.00000
    428       1.9029      2.00000
    429       1.9226      2.00000
    430       1.9779      2.00000
    431       1.9828      2.00000
    432       1.9970      2.00000
    433       7.0039      0.00000
    434       7.6774      0.00000
    435       7.7296      0.00000
    436       8.1079      0.00000
    437       8.1596      0.00000
    438       8.2569      0.00000
    439       8.3681      0.00000
    440       8.4142      0.00000
    441       8.4564      0.00000
    442       8.4894      0.00000
    443       8.5093      0.00000
    444       8.5359      0.00000
    445       8.5725      0.00000
    446       8.5894      0.00000
    447       8.6060      0.00000
    448       8.6309      0.00000
    449       8.7023      0.00000
    450       8.7042      0.00000
    451       8.7409      0.00000
    452       8.7585      0.00000
    453       8.7701      0.00000
    454       8.7946      0.00000
    455       8.8368      0.00000
    456       8.8511      0.00000
    457       8.8904      0.00000
    458       8.8986      0.00000
    459       8.9223      0.00000
    460       8.9362      0.00000
    461       8.9425      0.00000
    462       8.9448      0.00000
    463       8.9700      0.00000
    464       8.9794      0.00000
    465       8.9973      0.00000
    466       9.0035      0.00000
    467       9.0386      0.00000
    468       9.0684      0.00000
    469       9.0886      0.00000
    470       9.1225      0.00000
    471       9.1435      0.00000
    472       9.1945      0.00000
    473       9.2027      0.00000
    474       9.2208      0.00000
    475       9.2490      0.00000
    476       9.2565      0.00000
    477       9.2612      0.00000
    478       9.2833      0.00000
    479       9.2924      0.00000
    480       9.3046      0.00000
    481       9.3137      0.00000
    482       9.3282      0.00000
    483       9.3372      0.00000
    484       9.3592      0.00000
    485       9.3753      0.00000
    486       9.4233      0.00000
    487       9.4428      0.00000
    488       9.4611      0.00000
    489       9.4736      0.00000
    490       9.4878      0.00000
    491       9.4977      0.00000
    492       9.5103      0.00000
    493       9.5271      0.00000
    494       9.5413      0.00000
    495       9.5782      0.00000
    496       9.5847      0.00000
    497       9.6000      0.00000
    498       9.6216      0.00000
    499       9.6387      0.00000
    500       9.6531      0.00000
    501       9.6633      0.00000
    502       9.6865      0.00000
    503       9.7056      0.00000
    504       9.7232      0.00000
    505       9.7299      0.00000
    506       9.7470      0.00000
    507       9.7764      0.00000
    508       9.7976      0.00000
    509       9.8165      0.00000
    510       9.8232      0.00000
    511       9.8401      0.00000
    512       9.8554      0.00000
    513       9.8774      0.00000
    514       9.8915      0.00000
    515       9.9004      0.00000
    516       9.9296      0.00000
    517       9.9511      0.00000
    518       9.9779      0.00000
    519      10.0195      0.00000
    520      10.0537      0.00000
    521      10.1245      0.00000
    522      10.1634      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3886      2.00000
      2     -36.2371      2.00000
      3     -36.1954      2.00000
      4     -36.1586      2.00000
      5     -36.1552      2.00000
      6     -36.0969      2.00000
      7     -36.0627      2.00000
      8     -35.9805      2.00000
      9     -35.9677      2.00000
     10     -35.9175      2.00000
     11     -35.9154      2.00000
     12     -35.8564      2.00000
     13     -35.8488      2.00000
     14     -35.8443      2.00000
     15     -35.8112      2.00000
     16     -35.8067      2.00000
     17     -35.7565      2.00000
     18     -35.7233      2.00000
     19     -35.6873      2.00000
     20     -35.6660      2.00000
     21     -35.6585      2.00000
     22     -35.5775      2.00000
     23     -35.5696      2.00000
     24     -35.5621      2.00000
     25     -35.5053      2.00000
     26     -35.5026      2.00000
     27     -35.4947      2.00000
     28     -35.4619      2.00000
     29     -35.4407      2.00000
     30     -35.4377      2.00000
     31     -18.6737      2.00000
     32     -18.6382      2.00000
     33     -18.5147      2.00000
     34     -18.4177      2.00000
     35     -18.3370      2.00000
     36     -18.3332      2.00000
     37     -18.2681      2.00000
     38     -18.2559      2.00000
     39     -18.2122      2.00000
     40     -18.1634      2.00000
     41     -18.1440      2.00000
     42     -18.0859      2.00000
     43     -18.0812      2.00000
     44     -18.0485      2.00000
     45     -18.0214      2.00000
     46     -18.0107      2.00000
     47     -17.9760      2.00000
     48     -17.9184      2.00000
     49     -17.8634      2.00000
     50     -17.6423      2.00000
     51     -17.6094      2.00000
     52     -17.5136      2.00000
     53     -17.5032      2.00000
     54     -17.4738      2.00000
     55     -17.4528      2.00000
     56     -17.4379      2.00000
     57     -17.3835      2.00000
     58     -17.3621      2.00000
     59     -17.3359      2.00000
     60     -17.3172      2.00000
     61     -17.3030      2.00000
     62     -17.2845      2.00000
     63     -17.2690      2.00000
     64     -17.2559      2.00000
     65     -17.2244      2.00000
     66     -17.2175      2.00000
     67     -17.2051      2.00000
     68     -17.1968      2.00000
     69     -17.1801      2.00000
     70     -17.1649      2.00000
     71     -17.1547      2.00000
     72     -17.1325      2.00000
     73     -17.1309      2.00000
     74     -17.1197      2.00000
     75     -17.1141      2.00000
     76     -17.1043      2.00000
     77     -17.0867      2.00000
     78     -17.0817      2.00000
     79     -17.0663      2.00000
     80     -17.0571      2.00000
     81     -17.0512      2.00000
     82     -17.0279      2.00000
     83     -17.0217      2.00000
     84     -17.0199      2.00000
     85     -17.0047      2.00000
     86     -16.9888      2.00000
     87     -16.9800      2.00000
     88     -16.9735      2.00000
     89     -16.9637      2.00000
     90     -16.9610      2.00000
     91     -16.9507      2.00000
     92     -16.9414      2.00000
     93     -16.9340      2.00000
     94     -16.9212      2.00000
     95     -16.9041      2.00000
     96     -16.8976      2.00000
     97     -16.8853      2.00000
     98     -16.8715      2.00000
     99     -16.8579      2.00000
    100     -16.8435      2.00000
    101     -16.8375      2.00000
    102     -16.8341      2.00000
    103     -16.8283      2.00000
    104     -16.8184      2.00000
    105     -16.8175      2.00000
    106     -16.8054      2.00000
    107     -16.7908      2.00000
    108     -16.7782      2.00000
    109     -16.7700      2.00000
    110     -16.7598      2.00000
    111     -16.7480      2.00000
    112     -16.7377      2.00000
    113     -16.7294      2.00000
    114     -16.7203      2.00000
    115     -16.7133      2.00000
    116     -16.7087      2.00000
    117     -16.6983      2.00000
    118     -16.6771      2.00000
    119     -16.6667      2.00000
    120     -16.6520      2.00000
    121     -16.6324      2.00000
    122     -16.6244      2.00000
    123     -16.6067      2.00000
    124     -16.6007      2.00000
    125     -16.5980      2.00000
    126     -16.5850      2.00000
    127     -16.5810      2.00000
    128     -16.5677      2.00000
    129     -16.5573      2.00000
    130     -16.5501      2.00000
    131     -16.5372      2.00000
    132     -16.5066      2.00000
    133     -16.4823      2.00000
    134     -16.4641      2.00000
    135     -16.4408      2.00000
    136     -16.4136      2.00000
    137     -16.3975      2.00000
    138     -16.3745      2.00000
    139     -16.3538      2.00000
    140     -15.7587      2.00000
    141     -15.7183      2.00000
    142     -15.6937      2.00000
    143     -15.6190      2.00000
    144     -15.5557      2.00000
    145     -15.5108      2.00000
    146     -15.4944      2.00000
    147     -15.4841      2.00000
    148     -15.4542      2.00000
    149     -15.4161      2.00000
    150     -15.4047      2.00000
    151     -15.3756      2.00000
    152     -15.3695      2.00000
    153     -15.3597      2.00000
    154     -15.3403      2.00000
    155     -15.3236      2.00000
    156     -15.3076      2.00000
    157     -15.2928      2.00000
    158     -15.2616      2.00000
    159     -15.2499      2.00000
    160     -15.2283      2.00000
    161     -15.2224      2.00000
    162     -15.2042      2.00000
    163     -15.1951      2.00000
    164     -15.1906      2.00000
    165     -15.1796      2.00000
    166     -15.1553      2.00000
    167     -15.1542      2.00000
    168     -15.1446      2.00000
    169     -15.1269      2.00000
    170     -15.1168      2.00000
    171     -15.0913      2.00000
    172     -15.0786      2.00000
    173     -15.0640      2.00000
    174     -15.0610      2.00000
    175     -15.0559      2.00000
    176     -15.0452      2.00000
    177     -15.0204      2.00000
    178     -15.0109      2.00000
    179     -15.0025      2.00000
    180     -14.9776      2.00000
    181     -14.9591      2.00000
    182     -14.9495      2.00000
    183     -14.9347      2.00000
    184     -14.9218      2.00000
    185     -14.9008      2.00000
    186     -14.8946      2.00000
    187     -14.8748      2.00000
    188     -14.8621      2.00000
    189     -14.8442      2.00000
    190     -14.8357      2.00000
    191     -14.8019      2.00000
    192     -14.7815      2.00000
    193     -14.7657      2.00000
    194     -14.7435      2.00000
    195     -14.6498      2.00000
    196     -14.6139      2.00000
    197     -14.5282      2.00000
    198     -14.4710      2.00000
    199      -6.2868      2.00000
    200      -5.3924      2.00000
    201      -5.2932      2.00000
    202      -5.2092      2.00000
    203      -5.1174      2.00000
    204      -5.0560      2.00000
    205      -5.0181      2.00000
    206      -4.9858      2.00000
    207      -4.9545      2.00000
    208      -4.9237      2.00000
    209      -4.8996      2.00000
    210      -4.8162      2.00000
    211      -4.8005      2.00000
    212      -4.7720      2.00000
    213      -4.7115      2.00000
    214      -4.6844      2.00000
    215      -4.6667      2.00000
    216      -4.6119      2.00000
    217      -4.5451      2.00000
    218      -3.5998      2.00000
    219      -3.4160      2.00000
    220      -3.3570      2.00000
    221      -3.2769      2.00000
    222      -3.1557      2.00000
    223      -3.1360      2.00000
    224      -3.1226      2.00000
    225      -3.1086      2.00000
    226      -3.0806      2.00000
    227      -3.0359      2.00000
    228      -3.0160      2.00000
    229      -2.9789      2.00000
    230      -2.9723      2.00000
    231      -2.9532      2.00000
    232      -2.9272      2.00000
    233      -2.9111      2.00000
    234      -2.8819      2.00000
    235      -2.8544      2.00000
    236      -2.8385      2.00000
    237      -2.8098      2.00000
    238      -2.7905      2.00000
    239      -2.7671      2.00000
    240      -2.7559      2.00000
    241      -2.7435      2.00000
    242      -2.7391      2.00000
    243      -2.7183      2.00000
    244      -2.7089      2.00000
    245      -2.6781      2.00000
    246      -2.6767      2.00000
    247      -2.6509      2.00000
    248      -2.6217      2.00000
    249      -2.6077      2.00000
    250      -2.6008      2.00000
    251      -2.5806      2.00000
    252      -2.5682      2.00000
    253      -2.5439      2.00000
    254      -2.5253      2.00000
    255      -2.5109      2.00000
    256      -2.5035      2.00000
    257      -2.4998      2.00000
    258      -2.4769      2.00000
    259      -2.4497      2.00000
    260      -2.4060      2.00000
    261      -2.3896      2.00000
    262      -2.3811      2.00000
    263      -2.3598      2.00000
    264      -2.3420      2.00000
    265      -2.3304      2.00000
    266      -2.2891      2.00000
    267      -2.2681      2.00000
    268      -2.2357      2.00000
    269      -2.2232      2.00000
    270      -2.2178      2.00000
    271      -2.1791      2.00000
    272      -2.1457      2.00000
    273      -2.1259      2.00000
    274      -2.0950      2.00000
    275      -2.0618      2.00000
    276      -1.9461      2.00000
    277      -1.6345      2.00000
    278      -1.3633      2.00000
    279      -1.2038      2.00000
    280      -1.0928      2.00000
    281      -1.0778      2.00000
    282      -1.0117      2.00000
    283      -0.9826      2.00000
    284      -0.9601      2.00000
    285      -0.9308      2.00000
    286      -0.8681      2.00000
    287      -0.8273      2.00000
    288      -0.8196      2.00000
    289      -0.8087      2.00000
    290      -0.7752      2.00000
    291      -0.7705      2.00000
    292      -0.7398      2.00000
    293      -0.7200      2.00000
    294      -0.7161      2.00000
    295      -0.6787      2.00000
    296      -0.6703      2.00000
    297      -0.6589      2.00000
    298      -0.6387      2.00000
    299      -0.6180      2.00000
    300      -0.6065      2.00000
    301      -0.5913      2.00000
    302      -0.5692      2.00000
    303      -0.5533      2.00000
    304      -0.5369      2.00000
    305      -0.5199      2.00000
    306      -0.4869      2.00000
    307      -0.4770      2.00000
    308      -0.4559      2.00000
    309      -0.4477      2.00000
    310      -0.4264      2.00000
    311      -0.3916      2.00000
    312      -0.3907      2.00000
    313      -0.3714      2.00000
    314      -0.3664      2.00000
    315      -0.3552      2.00000
    316      -0.3253      2.00000
    317      -0.3163      2.00000
    318      -0.3113      2.00000
    319      -0.3001      2.00000
    320      -0.2912      2.00000
    321      -0.2641      2.00000
    322      -0.2381      2.00000
    323      -0.2340      2.00000
    324      -0.2284      2.00000
    325      -0.2175      2.00000
    326      -0.2072      2.00000
    327      -0.1811      2.00000
    328      -0.1612      2.00000
    329      -0.1572      2.00000
    330      -0.1315      2.00000
    331      -0.1255      2.00000
    332      -0.1131      2.00000
    333      -0.0769      2.00000
    334      -0.0631      2.00000
    335      -0.0524      2.00000
    336      -0.0143      2.00000
    337      -0.0013      2.00000
    338       0.0070      2.00000
    339       0.0354      2.00000
    340       0.0377      2.00000
    341       0.0546      2.00000
    342       0.0818      2.00000
    343       0.0870      2.00000
    344       0.1185      2.00000
    345       0.1509      2.00000
    346       0.1599      2.00000
    347       0.1960      2.00000
    348       0.2117      2.00000
    349       0.2139      2.00000
    350       0.2324      2.00000
    351       0.2484      2.00000
    352       0.2767      2.00000
    353       0.2945      2.00000
    354       0.3245      2.00000
    355       0.3302      2.00000
    356       0.3723      2.00000
    357       0.4061      2.00000
    358       0.4152      2.00000
    359       0.4474      2.00000
    360       0.4644      2.00000
    361       0.4786      2.00000
    362       0.5175      2.00000
    363       0.5386      2.00000
    364       0.5667      2.00000
    365       0.6291      2.00000
    366       0.6719      2.00000
    367       0.6921      2.00000
    368       0.7024      2.00000
    369       0.7102      2.00000
    370       0.7475      2.00000
    371       0.8272      2.00000
    372       0.8693      2.00000
    373       0.9124      2.00000
    374       0.9476      2.00000
    375       0.9724      2.00000
    376       0.9904      2.00000
    377       1.0456      2.00000
    378       1.0569      2.00000
    379       1.0747      2.00000
    380       1.0935      2.00000
    381       1.1026      2.00000
    382       1.1201      2.00000
    383       1.1328      2.00000
    384       1.1632      2.00000
    385       1.1957      2.00000
    386       1.2118      2.00000
    387       1.2220      2.00000
    388       1.2383      2.00000
    389       1.2445      2.00000
    390       1.2607      2.00000
    391       1.2666      2.00000
    392       1.2803      2.00000
    393       1.2950      2.00000
    394       1.3112      2.00000
    395       1.3232      2.00000
    396       1.3309      2.00000
    397       1.3527      2.00000
    398       1.3707      2.00000
    399       1.3977      2.00000
    400       1.4025      2.00000
    401       1.4058      2.00000
    402       1.4266      2.00000
    403       1.4472      2.00000
    404       1.4509      2.00000
    405       1.4618      2.00000
    406       1.4697      2.00000
    407       1.4856      2.00000
    408       1.5018      2.00000
    409       1.5091      2.00000
    410       1.5168      2.00000
    411       1.5581      2.00000
    412       1.5642      2.00000
    413       1.5864      2.00000
    414       1.5911      2.00000
    415       1.6038      2.00000
    416       1.6133      2.00000
    417       1.6291      2.00000
    418       1.6490      2.00000
    419       1.6793      2.00000
    420       1.7129      2.00000
    421       1.7224      2.00000
    422       1.7368      2.00000
    423       1.7500      2.00000
    424       1.7646      2.00000
    425       1.7770      2.00000
    426       1.8003      2.00000
    427       1.8297      2.00000
    428       1.8796      2.00000
    429       1.9242      2.00000
    430       1.9410      2.00000
    431       1.9924      2.00000
    432       2.0319      2.00000
    433       7.5812      0.00000
    434       7.9534      0.00000
    435       8.0528      0.00000
    436       8.0958      0.00000
    437       8.1669      0.00000
    438       8.1986      0.00000
    439       8.2780      0.00000
    440       8.3841      0.00000
    441       8.3955      0.00000
    442       8.4514      0.00000
    443       8.4817      0.00000
    444       8.4958      0.00000
    445       8.5584      0.00000
    446       8.5950      0.00000
    447       8.6192      0.00000
    448       8.6403      0.00000
    449       8.6552      0.00000
    450       8.6775      0.00000
    451       8.6902      0.00000
    452       8.7517      0.00000
    453       8.7753      0.00000
    454       8.8103      0.00000
    455       8.8174      0.00000
    456       8.8246      0.00000
    457       8.8536      0.00000
    458       8.8760      0.00000
    459       8.8939      0.00000
    460       8.9204      0.00000
    461       8.9279      0.00000
    462       8.9743      0.00000
    463       8.9950      0.00000
    464       9.0069      0.00000
    465       9.0232      0.00000
    466       9.0584      0.00000
    467       9.0862      0.00000
    468       9.1023      0.00000
    469       9.1225      0.00000
    470       9.1274      0.00000
    471       9.1601      0.00000
    472       9.1763      0.00000
    473       9.1795      0.00000
    474       9.1910      0.00000
    475       9.2146      0.00000
    476       9.2298      0.00000
    477       9.2528      0.00000
    478       9.2735      0.00000
    479       9.2808      0.00000
    480       9.2981      0.00000
    481       9.3111      0.00000
    482       9.3218      0.00000
    483       9.3336      0.00000
    484       9.3600      0.00000
    485       9.3682      0.00000
    486       9.3808      0.00000
    487       9.3944      0.00000
    488       9.4099      0.00000
    489       9.4274      0.00000
    490       9.4445      0.00000
    491       9.4534      0.00000
    492       9.4800      0.00000
    493       9.4942      0.00000
    494       9.5101      0.00000
    495       9.5412      0.00000
    496       9.5506      0.00000
    497       9.5581      0.00000
    498       9.5705      0.00000
    499       9.5803      0.00000
    500       9.6053      0.00000
    501       9.6097      0.00000
    502       9.6154      0.00000
    503       9.6304      0.00000
    504       9.6320      0.00000
    505       9.6664      0.00000
    506       9.7022      0.00000
    507       9.7142      0.00000
    508       9.7201      0.00000
    509       9.7468      0.00000
    510       9.7860      0.00000
    511       9.8013      0.00000
    512       9.8365      0.00000
    513       9.8585      0.00000
    514       9.8832      0.00000
    515       9.8995      0.00000
    516       9.9407      0.00000
    517       9.9598      0.00000
    518       9.9877      0.00000
    519      10.0063      0.00000
    520      10.0358      0.00000
    521      10.0623      0.00000
    522      10.1277      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3886      2.00000
      2     -36.2371      2.00000
      3     -36.1954      2.00000
      4     -36.1586      2.00000
      5     -36.1552      2.00000
      6     -36.0969      2.00000
      7     -36.0627      2.00000
      8     -35.9805      2.00000
      9     -35.9677      2.00000
     10     -35.9175      2.00000
     11     -35.9154      2.00000
     12     -35.8564      2.00000
     13     -35.8488      2.00000
     14     -35.8443      2.00000
     15     -35.8112      2.00000
     16     -35.8067      2.00000
     17     -35.7565      2.00000
     18     -35.7233      2.00000
     19     -35.6873      2.00000
     20     -35.6660      2.00000
     21     -35.6585      2.00000
     22     -35.5775      2.00000
     23     -35.5696      2.00000
     24     -35.5621      2.00000
     25     -35.5053      2.00000
     26     -35.5026      2.00000
     27     -35.4947      2.00000
     28     -35.4619      2.00000
     29     -35.4407      2.00000
     30     -35.4377      2.00000
     31     -18.6884      2.00000
     32     -18.5862      2.00000
     33     -18.5545      2.00000
     34     -18.4066      2.00000
     35     -18.3565      2.00000
     36     -18.3300      2.00000
     37     -18.2693      2.00000
     38     -18.2515      2.00000
     39     -18.2112      2.00000
     40     -18.1637      2.00000
     41     -18.1533      2.00000
     42     -18.0887      2.00000
     43     -18.0730      2.00000
     44     -18.0483      2.00000
     45     -18.0218      2.00000
     46     -18.0055      2.00000
     47     -17.9770      2.00000
     48     -17.9250      2.00000
     49     -17.8627      2.00000
     50     -17.6196      2.00000
     51     -17.5902      2.00000
     52     -17.5359      2.00000
     53     -17.5110      2.00000
     54     -17.4540      2.00000
     55     -17.4367      2.00000
     56     -17.4139      2.00000
     57     -17.4091      2.00000
     58     -17.3677      2.00000
     59     -17.3534      2.00000
     60     -17.3323      2.00000
     61     -17.3145      2.00000
     62     -17.2948      2.00000
     63     -17.2675      2.00000
     64     -17.2455      2.00000
     65     -17.2298      2.00000
     66     -17.2146      2.00000
     67     -17.2036      2.00000
     68     -17.2001      2.00000
     69     -17.1930      2.00000
     70     -17.1670      2.00000
     71     -17.1494      2.00000
     72     -17.1375      2.00000
     73     -17.1229      2.00000
     74     -17.1142      2.00000
     75     -17.1080      2.00000
     76     -17.1010      2.00000
     77     -17.0819      2.00000
     78     -17.0729      2.00000
     79     -17.0657      2.00000
     80     -17.0633      2.00000
     81     -17.0453      2.00000
     82     -17.0303      2.00000
     83     -17.0251      2.00000
     84     -17.0163      2.00000
     85     -16.9992      2.00000
     86     -16.9951      2.00000
     87     -16.9896      2.00000
     88     -16.9775      2.00000
     89     -16.9643      2.00000
     90     -16.9564      2.00000
     91     -16.9494      2.00000
     92     -16.9388      2.00000
     93     -16.9340      2.00000
     94     -16.9212      2.00000
     95     -16.9086      2.00000
     96     -16.8913      2.00000
     97     -16.8853      2.00000
     98     -16.8836      2.00000
     99     -16.8683      2.00000
    100     -16.8493      2.00000
    101     -16.8393      2.00000
    102     -16.8296      2.00000
    103     -16.8225      2.00000
    104     -16.8207      2.00000
    105     -16.8122      2.00000
    106     -16.8011      2.00000
    107     -16.7962      2.00000
    108     -16.7689      2.00000
    109     -16.7661      2.00000
    110     -16.7518      2.00000
    111     -16.7454      2.00000
    112     -16.7399      2.00000
    113     -16.7272      2.00000
    114     -16.7173      2.00000
    115     -16.7091      2.00000
    116     -16.7052      2.00000
    117     -16.7001      2.00000
    118     -16.6936      2.00000
    119     -16.6710      2.00000
    120     -16.6504      2.00000
    121     -16.6367      2.00000
    122     -16.6231      2.00000
    123     -16.6111      2.00000
    124     -16.5981      2.00000
    125     -16.5945      2.00000
    126     -16.5881      2.00000
    127     -16.5802      2.00000
    128     -16.5635      2.00000
    129     -16.5536      2.00000
    130     -16.5507      2.00000
    131     -16.5357      2.00000
    132     -16.5073      2.00000
    133     -16.4849      2.00000
    134     -16.4622      2.00000
    135     -16.4393      2.00000
    136     -16.4087      2.00000
    137     -16.3980      2.00000
    138     -16.3805      2.00000
    139     -16.3498      2.00000
    140     -15.7479      2.00000
    141     -15.7007      2.00000
    142     -15.6881      2.00000
    143     -15.6342      2.00000
    144     -15.5654      2.00000
    145     -15.5085      2.00000
    146     -15.5059      2.00000
    147     -15.4867      2.00000
    148     -15.4371      2.00000
    149     -15.4274      2.00000
    150     -15.4211      2.00000
    151     -15.3866      2.00000
    152     -15.3668      2.00000
    153     -15.3499      2.00000
    154     -15.3453      2.00000
    155     -15.3297      2.00000
    156     -15.3025      2.00000
    157     -15.2898      2.00000
    158     -15.2694      2.00000
    159     -15.2517      2.00000
    160     -15.2202      2.00000
    161     -15.2135      2.00000
    162     -15.2047      2.00000
    163     -15.1943      2.00000
    164     -15.1868      2.00000
    165     -15.1844      2.00000
    166     -15.1640      2.00000
    167     -15.1509      2.00000
    168     -15.1446      2.00000
    169     -15.1205      2.00000
    170     -15.1124      2.00000
    171     -15.0975      2.00000
    172     -15.0834      2.00000
    173     -15.0604      2.00000
    174     -15.0565      2.00000
    175     -15.0532      2.00000
    176     -15.0512      2.00000
    177     -15.0147      2.00000
    178     -15.0101      2.00000
    179     -15.0012      2.00000
    180     -14.9769      2.00000
    181     -14.9605      2.00000
    182     -14.9459      2.00000
    183     -14.9367      2.00000
    184     -14.9175      2.00000
    185     -14.9020      2.00000
    186     -14.8979      2.00000
    187     -14.8783      2.00000
    188     -14.8592      2.00000
    189     -14.8460      2.00000
    190     -14.8376      2.00000
    191     -14.8009      2.00000
    192     -14.7784      2.00000
    193     -14.7686      2.00000
    194     -14.7420      2.00000
    195     -14.6501      2.00000
    196     -14.6142      2.00000
    197     -14.5284      2.00000
    198     -14.4710      2.00000
    199      -6.2845      2.00000
    200      -5.3844      2.00000
    201      -5.2848      2.00000
    202      -5.2372      2.00000
    203      -5.1183      2.00000
    204      -5.0524      2.00000
    205      -5.0063      2.00000
    206      -4.9852      2.00000
    207      -4.9540      2.00000
    208      -4.9267      2.00000
    209      -4.9023      2.00000
    210      -4.8121      2.00000
    211      -4.8007      2.00000
    212      -4.7704      2.00000
    213      -4.7055      2.00000
    214      -4.6866      2.00000
    215      -4.6688      2.00000
    216      -4.6148      2.00000
    217      -4.5463      2.00000
    218      -3.5784      2.00000
    219      -3.3926      2.00000
    220      -3.3067      2.00000
    221      -3.2855      2.00000
    222      -3.1708      2.00000
    223      -3.1501      2.00000
    224      -3.1454      2.00000
    225      -3.1208      2.00000
    226      -3.0799      2.00000
    227      -3.0393      2.00000
    228      -3.0158      2.00000
    229      -2.9841      2.00000
    230      -2.9751      2.00000
    231      -2.9656      2.00000
    232      -2.9612      2.00000
    233      -2.9237      2.00000
    234      -2.8954      2.00000
    235      -2.8807      2.00000
    236      -2.8242      2.00000
    237      -2.8052      2.00000
    238      -2.8003      2.00000
    239      -2.7680      2.00000
    240      -2.7513      2.00000
    241      -2.7401      2.00000
    242      -2.7199      2.00000
    243      -2.7156      2.00000
    244      -2.7086      2.00000
    245      -2.6880      2.00000
    246      -2.6819      2.00000
    247      -2.6624      2.00000
    248      -2.6385      2.00000
    249      -2.6226      2.00000
    250      -2.5986      2.00000
    251      -2.5789      2.00000
    252      -2.5533      2.00000
    253      -2.5358      2.00000
    254      -2.5312      2.00000
    255      -2.5057      2.00000
    256      -2.4896      2.00000
    257      -2.4840      2.00000
    258      -2.4659      2.00000
    259      -2.4349      2.00000
    260      -2.4093      2.00000
    261      -2.3957      2.00000
    262      -2.3823      2.00000
    263      -2.3621      2.00000
    264      -2.3354      2.00000
    265      -2.3018      2.00000
    266      -2.2915      2.00000
    267      -2.2825      2.00000
    268      -2.2320      2.00000
    269      -2.2212      2.00000
    270      -2.2132      2.00000
    271      -2.1743      2.00000
    272      -2.1450      2.00000
    273      -2.1231      2.00000
    274      -2.0969      2.00000
    275      -2.0621      2.00000
    276      -1.9462      2.00000
    277      -1.6345      2.00000
    278      -1.3060      2.00000
    279      -1.2008      2.00000
    280      -1.1227      2.00000
    281      -1.0871      2.00000
    282      -1.0344      2.00000
    283      -0.9644      2.00000
    284      -0.9551      2.00000
    285      -0.9379      2.00000
    286      -0.8720      2.00000
    287      -0.8502      2.00000
    288      -0.8197      2.00000
    289      -0.8078      2.00000
    290      -0.7870      2.00000
    291      -0.7559      2.00000
    292      -0.7351      2.00000
    293      -0.7271      2.00000
    294      -0.7139      2.00000
    295      -0.6916      2.00000
    296      -0.6829      2.00000
    297      -0.6505      2.00000
    298      -0.6274      2.00000
    299      -0.6172      2.00000
    300      -0.6083      2.00000
    301      -0.5792      2.00000
    302      -0.5707      2.00000
    303      -0.5544      2.00000
    304      -0.5360      2.00000
    305      -0.5320      2.00000
    306      -0.4868      2.00000
    307      -0.4685      2.00000
    308      -0.4648      2.00000
    309      -0.4558      2.00000
    310      -0.4274      2.00000
    311      -0.4037      2.00000
    312      -0.3996      2.00000
    313      -0.3703      2.00000
    314      -0.3651      2.00000
    315      -0.3509      2.00000
    316      -0.3319      2.00000
    317      -0.3180      2.00000
    318      -0.3092      2.00000
    319      -0.2964      2.00000
    320      -0.2790      2.00000
    321      -0.2748      2.00000
    322      -0.2455      2.00000
    323      -0.2394      2.00000
    324      -0.2344      2.00000
    325      -0.2189      2.00000
    326      -0.2043      2.00000
    327      -0.1732      2.00000
    328      -0.1559      2.00000
    329      -0.1398      2.00000
    330      -0.1347      2.00000
    331      -0.1320      2.00000
    332      -0.1207      2.00000
    333      -0.0779      2.00000
    334      -0.0600      2.00000
    335      -0.0396      2.00000
    336      -0.0185      2.00000
    337      -0.0027      2.00000
    338       0.0035      2.00000
    339       0.0258      2.00000
    340       0.0451      2.00000
    341       0.0553      2.00000
    342       0.0742      2.00000
    343       0.0845      2.00000
    344       0.1295      2.00000
    345       0.1560      2.00000
    346       0.1736      2.00000
    347       0.1862      2.00000
    348       0.2059      2.00000
    349       0.2213      2.00000
    350       0.2388      2.00000
    351       0.2539      2.00000
    352       0.2718      2.00000
    353       0.3029      2.00000
    354       0.3264      2.00000
    355       0.3319      2.00000
    356       0.3703      2.00000
    357       0.3943      2.00000
    358       0.4168      2.00000
    359       0.4413      2.00000
    360       0.4669      2.00000
    361       0.4863      2.00000
    362       0.5109      2.00000
    363       0.5352      2.00000
    364       0.5629      2.00000
    365       0.6309      2.00000
    366       0.6764      2.00000
    367       0.6883      2.00000
    368       0.7098      2.00000
    369       0.7201      2.00000
    370       0.7618      2.00000
    371       0.8318      2.00000
    372       0.8544      2.00000
    373       0.9143      2.00000
    374       0.9612      2.00000
    375       0.9787      2.00000
    376       1.0167      2.00000
    377       1.0311      2.00000
    378       1.0509      2.00000
    379       1.0749      2.00000
    380       1.0788      2.00000
    381       1.1053      2.00000
    382       1.1161      2.00000
    383       1.1424      2.00000
    384       1.1647      2.00000
    385       1.1809      2.00000
    386       1.2067      2.00000
    387       1.2209      2.00000
    388       1.2289      2.00000
    389       1.2541      2.00000
    390       1.2612      2.00000
    391       1.2721      2.00000
    392       1.2857      2.00000
    393       1.2952      2.00000
    394       1.3195      2.00000
    395       1.3311      2.00000
    396       1.3412      2.00000
    397       1.3557      2.00000
    398       1.3869      2.00000
    399       1.3988      2.00000
    400       1.4036      2.00000
    401       1.4100      2.00000
    402       1.4209      2.00000
    403       1.4278      2.00000
    404       1.4481      2.00000
    405       1.4665      2.00000
    406       1.4725      2.00000
    407       1.4840      2.00000
    408       1.4905      2.00000
    409       1.4982      2.00000
    410       1.5089      2.00000
    411       1.5509      2.00000
    412       1.5583      2.00000
    413       1.5815      2.00000
    414       1.5892      2.00000
    415       1.5989      2.00000
    416       1.6210      2.00000
    417       1.6286      2.00000
    418       1.6679      2.00000
    419       1.6812      2.00000
    420       1.7172      2.00000
    421       1.7226      2.00000
    422       1.7295      2.00000
    423       1.7478      2.00000
    424       1.7644      2.00000
    425       1.7806      2.00000
    426       1.8023      2.00000
    427       1.8300      2.00000
    428       1.8817      2.00000
    429       1.9192      2.00000
    430       1.9427      2.00000
    431       1.9948      2.00000
    432       2.0324      2.00000
    433       7.6087      0.00000
    434       7.9445      0.00000
    435       8.0719      0.00000
    436       8.0990      0.00000
    437       8.1286      0.00000
    438       8.1801      0.00000
    439       8.3062      0.00000
    440       8.3860      0.00000
    441       8.4035      0.00000
    442       8.4321      0.00000
    443       8.4564      0.00000
    444       8.4800      0.00000
    445       8.5259      0.00000
    446       8.5857      0.00000
    447       8.6187      0.00000
    448       8.6262      0.00000
    449       8.6487      0.00000
    450       8.7117      0.00000
    451       8.7390      0.00000
    452       8.7686      0.00000
    453       8.7937      0.00000
    454       8.7987      0.00000
    455       8.8261      0.00000
    456       8.8327      0.00000
    457       8.8549      0.00000
    458       8.9056      0.00000
    459       8.9156      0.00000
    460       8.9203      0.00000
    461       8.9513      0.00000
    462       8.9639      0.00000
    463       8.9763      0.00000
    464       9.0036      0.00000
    465       9.0375      0.00000
    466       9.0466      0.00000
    467       9.0801      0.00000
    468       9.0889      0.00000
    469       9.1110      0.00000
    470       9.1388      0.00000
    471       9.1439      0.00000
    472       9.1493      0.00000
    473       9.1773      0.00000
    474       9.1965      0.00000
    475       9.2109      0.00000
    476       9.2269      0.00000
    477       9.2520      0.00000
    478       9.2570      0.00000
    479       9.2832      0.00000
    480       9.2977      0.00000
    481       9.3006      0.00000
    482       9.3248      0.00000
    483       9.3444      0.00000
    484       9.3598      0.00000
    485       9.3680      0.00000
    486       9.3762      0.00000
    487       9.3902      0.00000
    488       9.4032      0.00000
    489       9.4073      0.00000
    490       9.4406      0.00000
    491       9.4510      0.00000
    492       9.4851      0.00000
    493       9.4925      0.00000
    494       9.5096      0.00000
    495       9.5306      0.00000
    496       9.5505      0.00000
    497       9.5598      0.00000
    498       9.5835      0.00000
    499       9.5923      0.00000
    500       9.6079      0.00000
    501       9.6229      0.00000
    502       9.6287      0.00000
    503       9.6438      0.00000
    504       9.6550      0.00000
    505       9.6819      0.00000
    506       9.6846      0.00000
    507       9.7010      0.00000
    508       9.7191      0.00000
    509       9.7377      0.00000
    510       9.7617      0.00000
    511       9.7925      0.00000
    512       9.8283      0.00000
    513       9.8610      0.00000
    514       9.8870      0.00000
    515       9.9171      0.00000
    516       9.9295      0.00000
    517       9.9733      0.00000
    518      10.0016      0.00000
    519      10.0181      0.00000
    520      10.0753      0.00000
    521      10.0788      0.00000
    522      10.1285      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3886      2.00000
      2     -36.2371      2.00000
      3     -36.1954      2.00000
      4     -36.1586      2.00000
      5     -36.1552      2.00000
      6     -36.0969      2.00000
      7     -36.0627      2.00000
      8     -35.9805      2.00000
      9     -35.9677      2.00000
     10     -35.9175      2.00000
     11     -35.9154      2.00000
     12     -35.8564      2.00000
     13     -35.8488      2.00000
     14     -35.8443      2.00000
     15     -35.8112      2.00000
     16     -35.8067      2.00000
     17     -35.7565      2.00000
     18     -35.7233      2.00000
     19     -35.6873      2.00000
     20     -35.6660      2.00000
     21     -35.6585      2.00000
     22     -35.5775      2.00000
     23     -35.5696      2.00000
     24     -35.5621      2.00000
     25     -35.5053      2.00000
     26     -35.5026      2.00000
     27     -35.4947      2.00000
     28     -35.4619      2.00000
     29     -35.4407      2.00000
     30     -35.4377      2.00000
     31     -18.6655      2.00000
     32     -18.5901      2.00000
     33     -18.5652      2.00000
     34     -18.4204      2.00000
     35     -18.3322      2.00000
     36     -18.3254      2.00000
     37     -18.2737      2.00000
     38     -18.2555      2.00000
     39     -18.2184      2.00000
     40     -18.1871      2.00000
     41     -18.1562      2.00000
     42     -18.0879      2.00000
     43     -18.0721      2.00000
     44     -18.0510      2.00000
     45     -18.0235      2.00000
     46     -18.0057      2.00000
     47     -17.9804      2.00000
     48     -17.9244      2.00000
     49     -17.8606      2.00000
     50     -17.6389      2.00000
     51     -17.5450      2.00000
     52     -17.5187      2.00000
     53     -17.5100      2.00000
     54     -17.5010      2.00000
     55     -17.4583      2.00000
     56     -17.3888      2.00000
     57     -17.3748      2.00000
     58     -17.3503      2.00000
     59     -17.3298      2.00000
     60     -17.3242      2.00000
     61     -17.3038      2.00000
     62     -17.2979      2.00000
     63     -17.2809      2.00000
     64     -17.2762      2.00000
     65     -17.2390      2.00000
     66     -17.2235      2.00000
     67     -17.2036      2.00000
     68     -17.1993      2.00000
     69     -17.1908      2.00000
     70     -17.1752      2.00000
     71     -17.1529      2.00000
     72     -17.1336      2.00000
     73     -17.1307      2.00000
     74     -17.1228      2.00000
     75     -17.1030      2.00000
     76     -17.0943      2.00000
     77     -17.0877      2.00000
     78     -17.0752      2.00000
     79     -17.0614      2.00000
     80     -17.0513      2.00000
     81     -17.0484      2.00000
     82     -17.0425      2.00000
     83     -17.0258      2.00000
     84     -17.0131      2.00000
     85     -17.0002      2.00000
     86     -16.9917      2.00000
     87     -16.9788      2.00000
     88     -16.9751      2.00000
     89     -16.9621      2.00000
     90     -16.9592      2.00000
     91     -16.9560      2.00000
     92     -16.9416      2.00000
     93     -16.9320      2.00000
     94     -16.9230      2.00000
     95     -16.8956      2.00000
     96     -16.8881      2.00000
     97     -16.8856      2.00000
     98     -16.8772      2.00000
     99     -16.8678      2.00000
    100     -16.8598      2.00000
    101     -16.8410      2.00000
    102     -16.8396      2.00000
    103     -16.8314      2.00000
    104     -16.8215      2.00000
    105     -16.8085      2.00000
    106     -16.8032      2.00000
    107     -16.7868      2.00000
    108     -16.7722      2.00000
    109     -16.7624      2.00000
    110     -16.7541      2.00000
    111     -16.7472      2.00000
    112     -16.7414      2.00000
    113     -16.7241      2.00000
    114     -16.7174      2.00000
    115     -16.7121      2.00000
    116     -16.7084      2.00000
    117     -16.7011      2.00000
    118     -16.6833      2.00000
    119     -16.6678      2.00000
    120     -16.6404      2.00000
    121     -16.6387      2.00000
    122     -16.6258      2.00000
    123     -16.6122      2.00000
    124     -16.6023      2.00000
    125     -16.5948      2.00000
    126     -16.5862      2.00000
    127     -16.5818      2.00000
    128     -16.5687      2.00000
    129     -16.5512      2.00000
    130     -16.5492      2.00000
    131     -16.5379      2.00000
    132     -16.5076      2.00000
    133     -16.4803      2.00000
    134     -16.4612      2.00000
    135     -16.4450      2.00000
    136     -16.4109      2.00000
    137     -16.3972      2.00000
    138     -16.3773      2.00000
    139     -16.3513      2.00000
    140     -15.7747      2.00000
    141     -15.6946      2.00000
    142     -15.6687      2.00000
    143     -15.6247      2.00000
    144     -15.5664      2.00000
    145     -15.5148      2.00000
    146     -15.5078      2.00000
    147     -15.4762      2.00000
    148     -15.4547      2.00000
    149     -15.4368      2.00000
    150     -15.4084      2.00000
    151     -15.3771      2.00000
    152     -15.3527      2.00000
    153     -15.3453      2.00000
    154     -15.3353      2.00000
    155     -15.3283      2.00000
    156     -15.3168      2.00000
    157     -15.2901      2.00000
    158     -15.2613      2.00000
    159     -15.2492      2.00000
    160     -15.2291      2.00000
    161     -15.2212      2.00000
    162     -15.2072      2.00000
    163     -15.1930      2.00000
    164     -15.1899      2.00000
    165     -15.1873      2.00000
    166     -15.1613      2.00000
    167     -15.1491      2.00000
    168     -15.1437      2.00000
    169     -15.1279      2.00000
    170     -15.1184      2.00000
    171     -15.0923      2.00000
    172     -15.0822      2.00000
    173     -15.0642      2.00000
    174     -15.0561      2.00000
    175     -15.0530      2.00000
    176     -15.0508      2.00000
    177     -15.0167      2.00000
    178     -15.0107      2.00000
    179     -15.0046      2.00000
    180     -14.9773      2.00000
    181     -14.9635      2.00000
    182     -14.9455      2.00000
    183     -14.9312      2.00000
    184     -14.9240      2.00000
    185     -14.8979      2.00000
    186     -14.8955      2.00000
    187     -14.8801      2.00000
    188     -14.8634      2.00000
    189     -14.8415      2.00000
    190     -14.8370      2.00000
    191     -14.8025      2.00000
    192     -14.7769      2.00000
    193     -14.7696      2.00000
    194     -14.7428      2.00000
    195     -14.6493      2.00000
    196     -14.6139      2.00000
    197     -14.5281      2.00000
    198     -14.4710      2.00000
    199      -6.2797      2.00000
    200      -5.4069      2.00000
    201      -5.2920      2.00000
    202      -5.1989      2.00000
    203      -5.1289      2.00000
    204      -5.0530      2.00000
    205      -5.0012      2.00000
    206      -4.9928      2.00000
    207      -4.9563      2.00000
    208      -4.9252      2.00000
    209      -4.8992      2.00000
    210      -4.8139      2.00000
    211      -4.7954      2.00000
    212      -4.7785      2.00000
    213      -4.7080      2.00000
    214      -4.6877      2.00000
    215      -4.6639      2.00000
    216      -4.6128      2.00000
    217      -4.5458      2.00000
    218      -3.5586      2.00000
    219      -3.3789      2.00000
    220      -3.3061      2.00000
    221      -3.2630      2.00000
    222      -3.1688      2.00000
    223      -3.1460      2.00000
    224      -3.1193      2.00000
    225      -3.0996      2.00000
    226      -3.0711      2.00000
    227      -3.0488      2.00000
    228      -3.0391      2.00000
    229      -3.0079      2.00000
    230      -2.9770      2.00000
    231      -2.9732      2.00000
    232      -2.9392      2.00000
    233      -2.9323      2.00000
    234      -2.8831      2.00000
    235      -2.8551      2.00000
    236      -2.8256      2.00000
    237      -2.8078      2.00000
    238      -2.7751      2.00000
    239      -2.7640      2.00000
    240      -2.7529      2.00000
    241      -2.7456      2.00000
    242      -2.7327      2.00000
    243      -2.7249      2.00000
    244      -2.7020      2.00000
    245      -2.6875      2.00000
    246      -2.6743      2.00000
    247      -2.6501      2.00000
    248      -2.6397      2.00000
    249      -2.6198      2.00000
    250      -2.6049      2.00000
    251      -2.5930      2.00000
    252      -2.5768      2.00000
    253      -2.5528      2.00000
    254      -2.5377      2.00000
    255      -2.5252      2.00000
    256      -2.5110      2.00000
    257      -2.4870      2.00000
    258      -2.4525      2.00000
    259      -2.4376      2.00000
    260      -2.4233      2.00000
    261      -2.4007      2.00000
    262      -2.3879      2.00000
    263      -2.3599      2.00000
    264      -2.3563      2.00000
    265      -2.3319      2.00000
    266      -2.2887      2.00000
    267      -2.2757      2.00000
    268      -2.2380      2.00000
    269      -2.2180      2.00000
    270      -2.2124      2.00000
    271      -2.1786      2.00000
    272      -2.1452      2.00000
    273      -2.1257      2.00000
    274      -2.0938      2.00000
    275      -2.0569      2.00000
    276      -1.9478      2.00000
    277      -1.6344      2.00000
    278      -1.4025      2.00000
    279      -1.2097      2.00000
    280      -1.1062      2.00000
    281      -1.0552      2.00000
    282      -1.0020      2.00000
    283      -0.9910      2.00000
    284      -0.9488      2.00000
    285      -0.9243      2.00000
    286      -0.8610      2.00000
    287      -0.8592      2.00000
    288      -0.8148      2.00000
    289      -0.7997      2.00000
    290      -0.7731      2.00000
    291      -0.7539      2.00000
    292      -0.7369      2.00000
    293      -0.7291      2.00000
    294      -0.7024      2.00000
    295      -0.6958      2.00000
    296      -0.6788      2.00000
    297      -0.6505      2.00000
    298      -0.6432      2.00000
    299      -0.6268      2.00000
    300      -0.6083      2.00000
    301      -0.6046      2.00000
    302      -0.5750      2.00000
    303      -0.5569      2.00000
    304      -0.5384      2.00000
    305      -0.5130      2.00000
    306      -0.4931      2.00000
    307      -0.4667      2.00000
    308      -0.4565      2.00000
    309      -0.4437      2.00000
    310      -0.4419      2.00000
    311      -0.4007      2.00000
    312      -0.3904      2.00000
    313      -0.3669      2.00000
    314      -0.3499      2.00000
    315      -0.3440      2.00000
    316      -0.3283      2.00000
    317      -0.3177      2.00000
    318      -0.3105      2.00000
    319      -0.2945      2.00000
    320      -0.2830      2.00000
    321      -0.2662      2.00000
    322      -0.2475      2.00000
    323      -0.2323      2.00000
    324      -0.2213      2.00000
    325      -0.2191      2.00000
    326      -0.1973      2.00000
    327      -0.1783      2.00000
    328      -0.1648      2.00000
    329      -0.1421      2.00000
    330      -0.1320      2.00000
    331      -0.1222      2.00000
    332      -0.1046      2.00000
    333      -0.0829      2.00000
    334      -0.0722      2.00000
    335      -0.0432      2.00000
    336      -0.0192      2.00000
    337      -0.0077      2.00000
    338       0.0040      2.00000
    339       0.0389      2.00000
    340       0.0551      2.00000
    341       0.0588      2.00000
    342       0.0865      2.00000
    343       0.0976      2.00000
    344       0.1151      2.00000
    345       0.1487      2.00000
    346       0.1836      2.00000
    347       0.1876      2.00000
    348       0.2058      2.00000
    349       0.2183      2.00000
    350       0.2375      2.00000
    351       0.2466      2.00000
    352       0.2741      2.00000
    353       0.3002      2.00000
    354       0.3278      2.00000
    355       0.3330      2.00000
    356       0.3740      2.00000
    357       0.3979      2.00000
    358       0.4170      2.00000
    359       0.4396      2.00000
    360       0.4693      2.00000
    361       0.4851      2.00000
    362       0.5133      2.00000
    363       0.5360      2.00000
    364       0.5611      2.00000
    365       0.6299      2.00000
    366       0.6713      2.00000
    367       0.6928      2.00000
    368       0.7001      2.00000
    369       0.7142      2.00000
    370       0.8024      2.00000
    371       0.8493      2.00000
    372       0.8810      2.00000
    373       0.9154      2.00000
    374       0.9258      2.00000
    375       0.9555      2.00000
    376       1.0097      2.00000
    377       1.0416      2.00000
    378       1.0646      2.00000
    379       1.0753      2.00000
    380       1.0855      2.00000
    381       1.0948      2.00000
    382       1.1128      2.00000
    383       1.1240      2.00000
    384       1.1510      2.00000
    385       1.1956      2.00000
    386       1.2050      2.00000
    387       1.2227      2.00000
    388       1.2279      2.00000
    389       1.2437      2.00000
    390       1.2601      2.00000
    391       1.2676      2.00000
    392       1.2876      2.00000
    393       1.3059      2.00000
    394       1.3199      2.00000
    395       1.3297      2.00000
    396       1.3331      2.00000
    397       1.3425      2.00000
    398       1.3702      2.00000
    399       1.3875      2.00000
    400       1.4042      2.00000
    401       1.4065      2.00000
    402       1.4115      2.00000
    403       1.4337      2.00000
    404       1.4466      2.00000
    405       1.4696      2.00000
    406       1.4799      2.00000
    407       1.4849      2.00000
    408       1.4955      2.00000
    409       1.5089      2.00000
    410       1.5164      2.00000
    411       1.5610      2.00000
    412       1.5631      2.00000
    413       1.5830      2.00000
    414       1.5917      2.00000
    415       1.5991      2.00000
    416       1.6188      2.00000
    417       1.6344      2.00000
    418       1.6499      2.00000
    419       1.6819      2.00000
    420       1.7126      2.00000
    421       1.7145      2.00000
    422       1.7296      2.00000
    423       1.7507      2.00000
    424       1.7659      2.00000
    425       1.7826      2.00000
    426       1.8001      2.00000
    427       1.8264      2.00000
    428       1.8840      2.00000
    429       1.9228      2.00000
    430       1.9426      2.00000
    431       1.9943      2.00000
    432       2.0301      2.00000
    433       7.5377      0.00000
    434       7.9477      0.00000
    435       8.0418      0.00000
    436       8.0929      0.00000
    437       8.1332      0.00000
    438       8.1613      0.00000
    439       8.3290      0.00000
    440       8.3463      0.00000
    441       8.4015      0.00000
    442       8.4380      0.00000
    443       8.4911      0.00000
    444       8.5193      0.00000
    445       8.5439      0.00000
    446       8.5758      0.00000
    447       8.6335      0.00000
    448       8.6505      0.00000
    449       8.6547      0.00000
    450       8.6928      0.00000
    451       8.7474      0.00000
    452       8.7486      0.00000
    453       8.7675      0.00000
    454       8.8063      0.00000
    455       8.8226      0.00000
    456       8.8356      0.00000
    457       8.8541      0.00000
    458       8.8828      0.00000
    459       8.9126      0.00000
    460       8.9369      0.00000
    461       8.9541      0.00000
    462       8.9848      0.00000
    463       8.9965      0.00000
    464       9.0121      0.00000
    465       9.0358      0.00000
    466       9.0502      0.00000
    467       9.0669      0.00000
    468       9.1129      0.00000
    469       9.1168      0.00000
    470       9.1320      0.00000
    471       9.1641      0.00000
    472       9.1704      0.00000
    473       9.1866      0.00000
    474       9.1999      0.00000
    475       9.2137      0.00000
    476       9.2318      0.00000
    477       9.2496      0.00000
    478       9.2656      0.00000
    479       9.2865      0.00000
    480       9.2908      0.00000
    481       9.3161      0.00000
    482       9.3232      0.00000
    483       9.3407      0.00000
    484       9.3535      0.00000
    485       9.3626      0.00000
    486       9.3769      0.00000
    487       9.3942      0.00000
    488       9.4080      0.00000
    489       9.4395      0.00000
    490       9.4524      0.00000
    491       9.4626      0.00000
    492       9.4820      0.00000
    493       9.4889      0.00000
    494       9.4976      0.00000
    495       9.5244      0.00000
    496       9.5430      0.00000
    497       9.5659      0.00000
    498       9.5812      0.00000
    499       9.5914      0.00000
    500       9.6006      0.00000
    501       9.6153      0.00000
    502       9.6286      0.00000
    503       9.6593      0.00000
    504       9.6691      0.00000
    505       9.6931      0.00000
    506       9.7048      0.00000
    507       9.7260      0.00000
    508       9.7477      0.00000
    509       9.7647      0.00000
    510       9.7915      0.00000
    511       9.8003      0.00000
    512       9.8316      0.00000
    513       9.8614      0.00000
    514       9.8893      0.00000
    515       9.9164      0.00000
    516       9.9588      0.00000
    517       9.9779      0.00000
    518      10.0093      0.00000
    519      10.0589      0.00000
    520      10.0795      0.00000
    521      10.1385      0.00000
    522      10.2159      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.591  -0.053  -0.035  10.337   0.070
 -0.043   0.054   0.020  -0.053  -8.543  -0.026   0.070  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.148   0.047   0.036
  0.083  -0.105  -0.035  10.337   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.273   0.036  -0.095 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.038   0.110   0.072
  0.522   0.138  -0.082   0.233   0.152  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.037  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.038  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16960.12004-16749.45242-15821.24347    24.69039     9.70227     0.10952
  Hartree  5552.89229  5649.54250  6121.90955     9.09606    15.36512     4.88185
  E(xc)   -4053.95111 -4053.17322 -4048.91584     0.21171     0.08209    -0.00395
  Local   -1870.44952 -2151.68722 -3509.32868   -24.21111   -31.09732    -7.42359
  n-local -2182.91880 -2181.54840 -2199.63398     0.84651     0.16314     0.39547
  augment  1164.30168  1162.68995  1166.00501    -0.75511     0.43405     0.10247
  Kinetic 15137.84939 15108.60691 15077.57888   -13.96231     5.56976     1.87121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.49263   -51.11842   -49.72504    -4.08387     0.21912    -0.06703
  in kB     -47.41964   -49.98732   -48.62478    -3.99351     0.21427    -0.06554
  external pressure =      -48.68 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
 -----------------------------------------------------------------------------------------------
   0.940E+02 0.410E+01 0.101E+03   -.112E+03 0.538E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   0.360E-04 -.200E-04 -.192E-04
   0.995E+02 0.410E+01 0.105E+03   -.119E+03 0.339E+01 -.132E+03   0.193E+02 -.749E+01 0.269E+02   0.105E-03 0.202E-04 -.356E-03
   0.105E+03 0.818E+01 0.907E+02   -.122E+03 0.159E+01 -.117E+03   0.170E+02 -.978E+01 0.263E+02   0.201E-03 -.187E-04 0.522E-03
   -.895E+02 0.235E+01 -.974E+02   0.106E+03 -.134E+02 0.124E+03   -.161E+02 0.111E+02 -.266E+02   -.884E-04 0.270E-04 -.323E-03
   -.108E+03 -.629E+01 -.110E+03   0.126E+03 -.257E+01 0.138E+03   -.174E+02 0.886E+01 -.283E+02   -.209E-03 -.465E-04 0.303E-03
   -.874E+02 -.141E+01 -.101E+03   0.104E+03 -.913E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.153E-04 0.726E-06 -.721E-04
   -.509E+02 0.789E+02 0.100E+03   0.515E+02 -.989E+02 -.127E+03   -.632E+00 0.199E+02 0.267E+02   -.152E-04 0.281E-04 -.315E-04
   -.630E+02 0.838E+02 0.102E+03   0.660E+02 -.105E+03 -.129E+03   -.297E+01 0.208E+02 0.268E+02   -.938E-04 0.664E-04 -.352E-03
   -.673E+02 0.904E+02 0.824E+02   0.674E+02 -.111E+03 -.107E+03   -.191E-01 0.207E+02 0.248E+02   -.139E-03 0.132E-03 0.475E-03
   0.444E+02 -.767E+02 -.915E+02   -.427E+02 0.962E+02 0.118E+03   -.167E+01 -.195E+02 -.261E+02   0.466E-04 -.687E-04 -.307E-03
   0.694E+02 -.919E+02 -.108E+03   -.720E+02 0.113E+03 0.136E+03   0.263E+01 -.207E+02 -.274E+02   0.178E-03 -.171E-03 0.309E-03
   0.454E+02 -.760E+02 -.100E+03   -.446E+02 0.957E+02 0.128E+03   -.773E+00 -.198E+02 -.274E+02   0.127E-04 -.649E-05 -.602E-04
   -.426E+02 -.833E+02 0.100E+03   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.215E-04 -.300E-04 -.287E-04
   -.419E+02 -.895E+02 0.101E+03   0.591E+02 0.101E+03 -.128E+03   -.172E+02 -.118E+02 0.269E+02   -.213E-05 -.107E-03 -.356E-03
   -.503E+02 -.932E+02 0.986E+02   0.678E+02 0.104E+03 -.124E+03   -.175E+02 -.103E+02 0.252E+02   -.931E-04 -.144E-03 0.503E-03
   0.432E+02 0.745E+02 -.102E+03   -.606E+02 -.828E+02 0.129E+03   0.174E+02 0.833E+01 -.268E+02   0.483E-04 0.652E-04 -.346E-03
   0.566E+02 0.808E+02 -.118E+03   -.726E+02 -.922E+02 0.144E+03   0.160E+02 0.114E+02 -.254E+02   0.522E-04 0.190E-03 0.310E-03
   0.420E+02 0.775E+02 -.101E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.954E+01 -.275E+02   0.866E-05 0.745E-05 -.699E-04
   -.935E+02 -.388E+01 0.101E+03   0.111E+03 -.546E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   -.353E-04 -.958E-05 -.832E-04
   -.935E+02 0.568E+01 0.974E+02   0.111E+03 -.152E+02 -.125E+03   -.178E+02 0.955E+01 0.280E+02   -.206E-03 -.423E-05 -.176E-03
   -.917E+02 -.140E+01 0.102E+03   0.109E+03 -.824E+01 -.129E+03   -.174E+02 0.964E+01 0.263E+02   -.641E-04 -.797E-06 0.287E-03
   0.875E+02 -.753E+00 -.101E+03   -.104E+03 0.114E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.400E-04 -.271E-04 -.132E-03
   0.861E+02 -.207E+01 -.928E+02   -.101E+03 0.137E+02 0.120E+03   0.152E+02 -.116E+02 -.270E+02   0.185E-03 -.131E-04 -.382E-03
   0.877E+02 0.185E+01 -.988E+02   -.105E+03 0.858E+01 0.127E+03   0.173E+02 -.104E+02 -.279E+02   0.250E-04 0.161E-04 0.362E-03
   0.523E+02 -.783E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.629E+00 -.200E+02 0.273E+02   0.378E-04 -.162E-04 -.774E-04
   0.542E+02 -.764E+02 0.940E+02   -.548E+02 0.959E+02 -.122E+03   0.612E+00 -.195E+02 0.284E+02   0.163E-03 -.161E-03 -.193E-03
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.965E+02 -.132E+03   0.117E+00 -.195E+02 0.266E+02   0.392E-04 -.389E-04 0.297E-03
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.945E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   -.134E-04 0.495E-04 -.133E-03
   -.512E+02 0.777E+02 -.845E+02   0.492E+02 -.968E+02 0.111E+03   0.199E+01 0.191E+02 -.261E+02   -.133E-03 0.129E-03 -.359E-03
   -.461E+02 0.707E+02 -.987E+02   0.456E+02 -.901E+02 0.127E+03   0.540E+00 0.194E+02 -.284E+02   -.311E-04 0.904E-05 0.373E-03
   0.401E+02 0.826E+02 0.102E+03   -.569E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.865E-05 0.384E-04 -.728E-04
   0.519E+02 0.586E+02 0.929E+02   -.695E+02 -.639E+02 -.122E+03   0.177E+02 0.529E+01 0.287E+02   0.608E-04 0.144E-03 -.255E-03
   0.430E+02 0.784E+02 0.106E+03   -.600E+02 -.880E+02 -.132E+03   0.169E+02 0.961E+01 0.265E+02   0.394E-04 0.430E-04 0.304E-03
   -.429E+02 -.756E+02 -.102E+03   0.604E+02 0.843E+02 0.129E+03   -.175E+02 -.868E+01 -.271E+02   -.262E-04 -.290E-04 -.144E-03
   -.466E+02 -.678E+02 -.107E+03   0.633E+02 0.754E+02 0.133E+03   -.168E+02 -.761E+01 -.263E+02   -.847E-04 -.161E-03 -.381E-03
   -.402E+02 -.746E+02 -.979E+02   0.577E+02 0.828E+02 0.126E+03   -.175E+02 -.817E+01 -.283E+02   -.988E-05 -.177E-04 0.366E-03
   -.649E+02 -.238E+02 0.671E+00   0.907E+02 0.429E+02 -.617E+00   -.258E+02 -.191E+02 -.542E-01   -.107E-03 -.583E-04 -.693E-04
   -.666E+02 -.244E+02 0.169E+01   0.923E+02 0.445E+02 -.136E+01   -.257E+02 -.200E+02 -.327E+00   -.876E-04 0.302E-04 -.368E-03
   -.734E+02 -.204E+02 0.106E+02   0.995E+02 0.387E+02 -.111E+02   -.261E+02 -.183E+02 0.574E+00   -.807E-04 0.429E-04 0.470E-03
   0.666E+02 0.234E+02 0.161E+01   -.925E+02 -.421E+02 -.160E+01   0.260E+02 0.187E+02 -.135E-01   0.951E-04 0.164E-04 -.157E-03
   0.773E+02 0.173E+02 -.226E+01   -.101E+03 -.390E+02 0.204E+01   0.237E+02 0.216E+02 0.215E+00   0.104E-03 -.532E-04 0.664E-04
   0.619E+02 0.237E+02 -.441E+00   -.876E+02 -.429E+02 0.821E+00   0.257E+02 0.192E+02 -.379E+00   0.851E-04 0.441E-04 0.867E-04
   0.520E+02 -.415E+02 -.115E+01   -.815E+02 0.541E+02 0.126E+01   0.295E+02 -.127E+02 -.113E+00   0.939E-04 -.432E-04 -.729E-04
   0.529E+02 -.413E+02 0.139E+01   -.826E+02 0.540E+02 -.176E+01   0.297E+02 -.127E+02 0.369E+00   -.173E-04 -.481E-04 -.381E-03
   0.516E+02 -.420E+02 0.956E+00   -.807E+02 0.555E+02 -.197E+00   0.291E+02 -.136E+02 -.757E+00   0.150E-05 -.176E-04 0.478E-03
   -.514E+02 0.440E+02 0.564E+00   0.806E+02 -.568E+02 -.102E+01   -.292E+02 0.128E+02 0.454E+00   -.755E-04 0.421E-04 -.168E-03
   -.570E+02 0.233E+02 -.709E+01   0.874E+02 -.351E+02 0.703E+01   -.304E+02 0.118E+02 0.588E-01   0.632E-04 0.238E-04 0.268E-04
   -.518E+02 0.438E+02 0.179E+01   0.813E+02 -.565E+02 -.170E+01   -.295E+02 0.127E+02 -.830E-01   -.836E-04 0.426E-04 0.950E-04
   0.108E+02 0.666E+02 -.204E-01   -.706E+01 -.985E+02 0.120E+00   -.377E+01 0.319E+02 -.996E-01   -.770E-05 0.107E-03 -.663E-04
   -.285E+01 0.676E+02 -.684E+01   0.788E+01 -.999E+02 0.776E+01   -.503E+01 0.323E+02 -.918E+00   0.487E-04 0.601E-04 -.362E-03
   0.174E+02 0.701E+02 -.234E+01   -.142E+02 -.102E+03 0.323E+01   -.323E+01 0.317E+02 -.885E+00   0.583E-04 0.442E-04 0.451E-03
   -.964E+01 -.680E+02 -.140E+01   0.602E+01 0.999E+02 0.149E+01   0.363E+01 -.319E+02 -.808E-01   -.529E-05 -.722E-04 -.147E-03
   0.138E+02 -.559E+02 -.299E+01   -.210E+02 0.871E+02 0.275E+01   0.716E+01 -.312E+02 0.246E+00   -.331E-04 -.202E-04 0.492E-04
   -.962E+01 -.667E+02 0.319E+01   0.577E+01 0.986E+02 -.318E+01   0.385E+01 -.319E+02 -.810E-02   0.505E-05 -.101E-03 0.870E-04
   -.858E+02 0.132E+02 0.222E+01   0.114E+03 0.163E+01 -.286E+01   -.285E+02 -.148E+02 0.647E+00   -.456E-05 -.258E-04 -.720E-04
   -.798E+02 0.931E+01 0.154E+02   0.108E+03 0.625E+01 -.183E+02   -.277E+02 -.156E+02 0.286E+01   0.243E-04 -.179E-05 -.350E-03
   -.876E+02 0.137E+02 -.292E+01   0.116E+03 0.114E+01 0.307E+01   -.289E+02 -.148E+02 -.155E+00   0.286E-05 -.138E-04 0.421E-03
   0.844E+02 -.134E+02 0.239E+01   -.113E+03 -.144E+01 -.320E+01   0.285E+02 0.149E+02 0.805E+00   -.119E-04 -.397E-05 -.146E-03
   0.694E+02 0.785E+01 0.340E+01   -.959E+02 -.245E+02 -.404E+01   0.265E+02 0.167E+02 0.646E+00   -.486E-04 0.347E-04 0.676E-04
   0.853E+02 -.126E+02 0.665E+01   -.114E+03 -.225E+01 -.738E+01   0.283E+02 0.149E+02 0.726E+00   0.134E-05 -.112E-05 0.836E-04
   0.319E+02 -.811E+02 0.380E+01   -.589E+02 0.983E+02 -.465E+01   0.270E+02 -.172E+02 0.846E+00   0.274E-04 -.125E-05 -.635E-04
   0.397E+02 -.765E+02 0.718E+01   -.674E+02 0.932E+02 -.943E+01   0.276E+02 -.167E+02 0.224E+01   0.184E-04 -.288E-05 -.368E-03
   0.317E+02 -.851E+02 0.525E+01   -.590E+02 0.103E+03 -.598E+01   0.273E+02 -.177E+02 0.723E+00   0.756E-05 -.125E-04 0.432E-03
   -.348E+02 0.828E+02 0.189E+01   0.620E+02 -.100E+03 -.250E+01   -.272E+02 0.176E+02 0.611E+00   0.128E-05 0.238E-05 -.148E-03
   -.558E+02 0.544E+02 -.169E+02   0.840E+02 -.680E+02 0.183E+02   -.282E+02 0.136E+02 -.147E+01   -.570E-04 -.123E-04 0.714E-04
   -.317E+02 0.804E+02 0.307E+01   0.587E+02 -.977E+02 -.322E+01   -.270E+02 0.173E+02 0.149E+00   0.815E-05 0.676E-05 0.894E-04
   0.554E+02 0.674E+02 0.226E+01   -.568E+02 -.995E+02 -.305E+01   0.141E+01 0.321E+02 0.797E+00   -.105E-04 0.303E-04 -.666E-04
   0.575E+02 0.671E+02 0.105E+02   -.594E+02 -.990E+02 -.121E+02   0.190E+01 0.319E+02 0.156E+01   -.369E-05 -.412E-04 -.378E-03
   0.625E+02 0.678E+02 0.903E+01   -.646E+02 -.999E+02 -.102E+02   0.210E+01 0.321E+02 0.119E+01   0.287E-04 0.536E-05 0.461E-03
   -.546E+02 -.672E+02 0.321E+01   0.561E+02 0.992E+02 -.431E+01   -.144E+01 -.320E+02 0.111E+01   -.239E-04 -.457E-06 -.158E-03
   -.450E+02 -.647E+02 -.279E+02   0.457E+02 0.965E+02 0.336E+02   -.734E+00 -.317E+02 -.571E+01   0.798E-04 0.927E-04 0.126E-03
   -.533E+02 -.676E+02 0.206E+01   0.547E+02 0.996E+02 -.205E+01   -.136E+01 -.320E+02 -.808E-02   -.115E-04 0.613E-05 0.831E-04
   -.538E-01 0.134E+00 0.302E+02   0.295E-01 0.444E-02 -.631E+02   0.248E-01 -.138E+00 0.329E+02   0.229E-05 -.718E-06 -.878E-04
   -.155E+02 -.332E+02 0.267E+02   0.264E+02 0.571E+02 -.465E+02   -.109E+02 -.239E+02 0.199E+02   -.301E-04 -.309E-04 -.417E-03
   0.115E+00 0.218E+01 0.508E+02   -.484E+00 -.255E+01 -.833E+02   0.369E+00 0.367E+00 0.325E+02   0.195E-05 0.878E-05 0.582E-03
   0.143E-01 -.217E+01 0.235E+02   0.336E+00 0.309E+01 -.564E+02   -.349E+00 -.917E+00 0.329E+02   0.157E-04 -.121E-04 -.173E-03
   0.362E+02 0.824E+02 -.472E+02   -.480E+02 -.113E+03 0.634E+02   0.118E+02 0.301E+02 -.162E+02   0.190E-04 0.744E-04 -.355E-04
   0.434E-01 0.287E+00 0.305E+02   -.268E+00 -.485E+00 -.633E+02   0.224E+00 0.198E+00 0.328E+02   -.183E-05 -.312E-05 0.869E-04
   0.107E+03 0.459E+02 0.305E+01   -.105E+03 -.467E+02 -.304E+01   -.195E+01 0.806E+00 -.138E-01   -.593E-04 -.108E-04 -.124E-03
   0.111E+03 0.561E+02 0.106E+02   -.109E+03 -.557E+02 -.108E+02   -.250E+01 -.352E+00 0.183E+00   -.802E-04 0.650E-04 -.610E-03
   0.115E+03 0.363E+02 0.421E+02   -.113E+03 -.376E+02 -.405E+02   -.189E+01 0.126E+01 -.159E+01   0.106E-05 0.128E-03 0.795E-03
   -.105E+03 -.443E+02 -.390E+01   0.103E+03 0.451E+02 0.352E+01   0.190E+01 -.841E+00 0.374E+00   0.583E-04 -.314E-04 -.302E-03
   -.127E+03 -.690E+02 -.581E+01   0.124E+03 0.680E+02 0.671E+01   0.323E+01 0.993E+00 -.893E+00   -.395E-04 -.134E-03 0.569E-04
   -.107E+03 -.482E+02 0.116E+02   0.105E+03 0.489E+02 -.111E+02   0.201E+01 -.731E+00 -.453E+00   0.528E-04 0.134E-04 0.193E-03
   -.964E+02 0.703E+02 0.308E+01   0.961E+02 -.682E+02 -.308E+01   0.327E+00 -.210E+01 -.510E-02   0.221E-04 -.241E-04 -.119E-03
   -.997E+02 0.658E+02 -.686E+00   0.987E+02 -.637E+02 -.122E+00   0.952E+00 -.202E+01 0.810E+00   -.111E-03 -.483E-04 -.566E-03
   -.103E+03 0.726E+02 0.288E+02   0.103E+03 -.706E+02 -.278E+02   0.253E-01 -.202E+01 -.952E+00   -.137E-03 -.466E-04 0.803E-03
   0.936E+02 -.748E+02 -.343E+01   -.933E+02 0.727E+02 0.303E+01   -.282E+00 0.215E+01 0.401E+00   0.359E-04 0.126E-04 -.313E-03
   0.108E+03 -.429E+02 -.162E+02   -.106E+03 0.409E+02 0.163E+02   -.213E+01 0.195E+01 -.445E-01   0.175E-03 0.491E-04 0.578E-04
   0.929E+02 -.691E+02 0.122E+02   -.925E+02 0.670E+02 -.118E+02   -.345E+00 0.208E+01 -.452E+00   -.196E-04 0.233E-04 0.203E-03
   -.106E+02 -.118E+03 0.394E+01   0.895E+01 0.116E+03 -.392E+01   0.161E+01 0.132E+01 -.220E-01   0.218E-04 0.495E-04 -.116E-03
   0.135E+02 -.116E+03 -.756E+01   -.141E+02 0.114E+03 0.668E+01   0.595E+00 0.204E+01 0.878E+00   0.119E-03 -.282E-04 -.617E-03
   -.140E+02 -.125E+03 0.313E+02   0.122E+02 0.123E+03 -.306E+02   0.182E+01 0.120E+01 -.777E+00   0.122E-03 -.712E-04 0.827E-03
   0.108E+02 0.118E+03 -.561E+01   -.910E+01 -.116E+03 0.518E+01   -.166E+01 -.138E+01 0.428E+00   -.735E-04 -.199E-04 -.296E-03
   -.537E+02 0.106E+03 -.996E+01   0.526E+02 -.103E+03 0.103E+02   0.105E+01 -.255E+01 -.379E+00   -.174E-03 0.429E-04 0.480E-04
   0.119E+02 0.116E+03 0.121E+02   -.103E+02 -.114E+03 -.116E+02   -.160E+01 -.138E+01 -.489E+00   -.257E-04 -.704E-04 0.187E-03
   -.722E+01 0.277E+01 -.589E+02   0.727E+01 -.278E+01 0.586E+02   -.550E-01 0.142E-01 0.326E+00   -.371E-04 0.144E-04 -.628E-03
   0.251E+01 0.178E+02 -.436E+02   -.222E+01 -.177E+02 0.442E+02   -.284E+00 -.342E-01 -.517E+00   -.233E-04 0.497E-04 0.392E-03
   0.226E+00 0.213E+01 -.484E+02   -.183E+00 -.208E+01 0.487E+02   -.421E-01 -.453E-01 -.309E+00   -.129E-04 0.121E-04 -.234E-03
   0.108E+02 0.515E+01 0.436E+02   -.107E+02 -.495E+01 -.442E+02   -.130E+00 -.201E+00 0.617E+00   0.265E-04 -.226E-04 -.284E-03
   0.937E+01 -.128E+02 0.552E+02   -.960E+01 0.128E+02 -.545E+02   0.232E+00 0.631E-01 -.772E+00   0.683E-04 -.314E-04 0.580E-03
   0.917E+00 -.329E+00 0.554E+02   -.881E+00 0.311E+00 -.554E+02   -.358E-01 0.183E-01 -.161E-01   0.131E-04 -.400E-05 0.123E-03
   0.278E+01 -.558E+00 -.619E+02   -.271E+01 0.525E+00 0.617E+02   -.636E-01 0.341E-01 0.292E+00   0.156E-04 0.133E-05 -.296E-03
   0.636E+01 -.169E+02 -.592E+02   -.680E+01 0.168E+02 0.588E+02   0.441E+00 0.149E+00 0.409E+00   0.749E-04 -.314E-04 -.478E-03
   0.216E+01 0.351E+01 -.315E+02   -.205E+01 -.340E+01 0.326E+02   -.116E+00 -.108E+00 -.104E+01   -.345E-05 -.221E-04 0.283E-03
   -.507E+01 0.191E+01 0.438E+02   0.501E+01 -.191E+01 -.444E+02   0.645E-01 -.607E-02 0.521E+00   -.147E-04 0.314E-05 0.529E-04
   -.120E+02 -.110E+02 0.257E+02   0.118E+02 0.105E+02 -.269E+02   0.225E+00 0.510E+00 0.114E+01   0.666E-05 0.704E-04 -.129E-03
   0.273E+01 0.297E+01 0.737E+02   -.263E+01 -.290E+01 -.731E+02   -.101E+00 -.691E-01 -.654E+00   -.832E-05 0.774E-05 0.616E-03
   0.101E+02 0.413E+02 0.103E+01   -.111E+02 -.406E+02 -.910E+00   0.998E+00 -.744E+00 -.118E+00   0.245E-04 0.258E-06 -.619E-04
   0.716E+01 0.377E+02 0.503E+01   -.829E+01 -.372E+02 -.497E+01   0.113E+01 -.451E+00 -.572E-01   0.942E-04 0.986E-05 -.338E-03
   0.114E+02 0.434E+02 -.714E+00   -.124E+02 -.424E+02 0.121E+01   0.100E+01 -.934E+00 -.491E+00   0.678E-04 0.179E-06 0.420E-03
   -.871E+01 -.417E+02 0.153E+01   0.973E+01 0.408E+02 -.162E+01   -.103E+01 0.823E+00 0.991E-01   -.471E-04 -.116E-04 -.168E-03
   -.149E+02 -.308E+02 -.109E+01   0.167E+02 0.298E+02 0.113E+01   -.179E+01 0.100E+01 -.396E-01   -.131E-03 0.179E-04 0.653E-04
   -.867E+01 -.415E+02 0.347E+01   0.973E+01 0.407E+02 -.316E+01   -.106E+01 0.771E+00 -.308E+00   -.270E-04 -.236E-04 0.999E-04
   -.411E+02 -.130E+02 0.148E+01   0.410E+02 0.117E+02 -.137E+01   0.147E+00 0.129E+01 -.104E+00   -.276E-04 0.182E-04 -.595E-04
   -.439E+02 -.815E+01 0.522E+01   0.438E+02 0.723E+01 -.538E+01   0.659E-01 0.925E+00 0.155E+00   -.605E-04 0.538E-04 -.340E-03
   -.463E+02 -.174E+02 0.103E+01   0.458E+02 0.160E+02 -.392E+00   0.538E+00 0.143E+01 -.638E+00   -.574E-04 0.314E-04 0.410E-03
   0.422E+02 0.141E+02 0.320E+01   -.418E+02 -.129E+02 -.338E+01   -.328E+00 -.127E+01 0.176E+00   0.446E-04 -.253E-04 -.167E-03
   0.461E+02 -.146E+01 -.590E+01   -.462E+02 0.353E+01 0.570E+01   0.749E-01 -.207E+01 0.200E+00   0.810E-04 -.112E-03 0.632E-04
   0.403E+02 0.121E+02 0.317E+01   -.401E+02 -.108E+02 -.286E+01   -.138E+00 -.128E+01 -.307E+00   0.357E-04 -.125E-04 0.107E-03
   0.315E+02 -.287E+02 0.374E+00   -.304E+02 0.292E+02 -.253E+00   -.114E+01 -.506E+00 -.121E+00   -.102E-05 -.173E-04 -.685E-04
   0.259E+02 -.262E+02 -.138E+01   -.252E+02 0.268E+02 0.630E+00   -.607E+00 -.666E+00 0.751E+00   -.358E-04 -.855E-04 -.364E-03
   0.327E+02 -.290E+02 0.459E+01   -.316E+02 0.294E+02 -.396E+01   -.112E+01 -.411E+00 -.636E+00   -.198E-04 -.239E-04 0.427E-03
   -.311E+02 0.277E+02 -.483E+00   0.298E+02 -.282E+02 0.354E+00   0.123E+01 0.547E+00 0.130E+00   -.590E-05 0.423E-04 -.180E-03
   -.179E+02 0.173E+02 -.151E+02   0.177E+02 -.175E+02 0.134E+02   0.261E+00 0.237E+00 0.175E+01   0.665E-04 0.102E-03 0.327E-04
   -.308E+02 0.295E+02 0.316E+01   0.297E+02 -.300E+02 -.276E+01   0.116E+01 0.507E+00 -.404E+00   -.683E-05 0.363E-04 0.104E-03
   0.776E+00 0.927E+00 -.772E+02   -.860E+00 -.113E+01 0.851E+02   0.845E-01 0.207E+00 -.783E+01   0.109E-05 0.184E-06 -.541E-04
   -.102E+02 -.163E+02 -.356E+02   0.121E+02 0.211E+02 0.390E+02   -.190E+01 -.473E+01 -.341E+01   0.139E-04 0.272E-04 0.428E-04
   -.273E+00 -.251E+00 -.754E+02   0.317E+00 0.295E+00 0.833E+02   -.439E-01 -.431E-01 -.785E+01   -.214E-06 -.259E-06 0.120E-04
   0.140E-01 0.356E+00 -.751E+02   -.137E-01 -.389E+00 0.830E+02   0.105E-03 0.335E-01 -.786E+01   0.509E-06 -.814E-06 -.248E-05
   -.167E+01 -.755E+01 0.582E+02   0.203E+01 0.874E+01 -.655E+02   -.372E+00 -.123E+01 0.722E+01   0.278E-05 0.966E-05 -.674E-04
   -.557E+00 -.132E+00 -.713E+02   0.623E+00 0.182E+00 0.791E+02   -.666E-01 -.491E-01 -.787E+01   -.536E-06 0.252E-06 0.859E-04
   0.190E+02 0.398E+02 -.442E+02   -.215E+02 -.456E+02 0.488E+02   0.257E+01 0.574E+01 -.463E+01   -.318E-05 -.338E-05 -.673E-04
 -----------------------------------------------------------------------------------------------
   -.179E+01 -.313E+01 -.100E+03   0.437E-12 0.327E-12 0.512E-12   0.179E+01 0.313E+01 0.100E+03   0.103E-03 -.775E-05 -.210E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84422      0.67916      0.43168         0.001066      0.000539      0.001316
      2.73773      0.59937      7.40018        -0.006389     -0.000822      0.001181
      2.89831      0.69478     14.24402        -0.000411     -0.000270      0.000354
      1.86502      7.53400      6.39139         0.002076      0.002384      0.000587
      2.00212      7.57887     13.29162        -0.002154      0.001683     -0.002345
      1.87180      7.54780     20.21815        -0.000519      0.000605      0.000316
      7.54572      2.10736      0.43554         0.000632      0.001142      0.001301
      7.60604      2.08562      7.37311         0.004548     -0.001289      0.001757
      7.48686      2.11569     14.26577         0.000138     -0.000194      0.001475
     -2.66064      6.11500      6.37141         0.001138      0.001742     -0.000442
     -2.84772      6.21957     13.26523        -0.000608     -0.000310     -0.001596
     -2.70550      6.12935     20.21246         0.000613      0.000362     -0.000111
      3.94330      5.46763      0.43867        -0.000323      0.000647      0.001457
      3.96521      5.54330      7.38517         0.002602      0.003516      0.000138
      3.95431      5.45956     14.27929        -0.000094      0.002509      0.004286
      0.82161      2.87202      6.41083         0.001146      0.000674      0.003058
      0.77567      2.46131     13.10490         0.001949     -0.008609     -0.014570
      0.82343      2.84127     20.20218        -0.000049     -0.000995     -0.000343
      1.94116      7.58997      3.89270         0.000177      0.001622      0.000562
      2.01393      7.57102     10.80051        -0.007237     -0.001684      0.001705
      1.94364      7.58432     17.71937         0.001054      0.000570      0.000143
      2.90265      0.72003      2.93348         0.001357      0.000943     -0.000467
      2.96284      0.74452      9.88459         0.002056      0.002424      0.002885
      2.87986      0.71893     16.75001        -0.000776      0.001618      0.000301
     -2.75325      6.14333      3.87535         0.002346      0.000521     -0.000621
     -2.76956      6.14604     10.78167         0.006792     -0.003888     -0.000244
     -2.74956      6.13808     17.71006        -0.000338      0.000219      0.000186
      7.46657      2.14616      2.93584         0.000097      0.001514     -0.000265
      7.37063      2.21748      9.85408        -0.002823      0.002585      0.003075
      7.48155      2.17925     16.76394        -0.000292      0.001543     -0.001599
      0.82631      2.76771      3.90608         0.000143     -0.000425      0.001383
      0.84626      2.97148     10.67492         0.005689      0.014743     -0.001468
      0.82500      2.82569     17.69761        -0.000112      0.000186     -0.002076
      3.95185      5.38226      2.93999        -0.000092     -0.000002     -0.000566
      3.94134      5.41498      9.88981         0.001694      0.009644      0.000645
      3.94162      5.33416     16.77713        -0.001127     -0.004173      0.000185
     -0.84323      4.01809      1.68308        -0.000796     -0.000569      0.000518
     -0.89178      4.06532      8.59854        -0.000601      0.003781      0.001176
     -0.82540      4.00789     15.45201        -0.000422     -0.003072     -0.000767
      5.61797      4.25291      5.13661         0.000740      0.001506     -0.000325
      5.69459      4.17564     12.05055        -0.000884      0.001615     -0.000667
      5.62464      4.24135     18.96800        -0.000073     -0.000058      0.000692
      1.70849      5.51697      1.68881         0.002132      0.000014      0.000806
      1.71728      5.55073      8.60951         0.001515      0.003453     -0.000712
      1.71178      5.54332     15.51539         0.003008      0.000920      0.001536
      3.05812      2.72299      5.15248         0.001490     -0.000103      0.001165
      3.06270      2.68848     11.99881        -0.001216      0.002574     -0.002178
      3.06305      2.74280     18.94861         0.001340     -0.000018     -0.000170
     -0.86041      6.98796      1.68120         0.000453      0.002991      0.000295
     -0.85027      6.97825      8.63683         0.000767      0.000751      0.000407
     -0.86379      6.99304     15.51229        -0.001433      0.001703      0.001793
      5.64729      1.28017      5.14694         0.000988      0.002836      0.001227
      5.65877      1.25317     12.03799         0.000251     -0.001107     -0.000211
      5.63926      1.27860     18.95509        -0.000159      0.001253      0.000063
      5.02685      1.02713      1.64300        -0.000907      0.000539      0.000163
      4.99720      1.03237      8.47658         0.000188      0.002955     -0.004313
      5.04079      1.02890     15.50194        -0.000476      0.000274      0.000281
     -0.25216      7.24385      5.09485         0.001059      0.001963      0.002003
     -0.14231      7.18693     12.03866        -0.000804      0.002279      0.003434
     -0.24704      7.23807     18.91463         0.000164      0.000522     -0.000363
      6.14851      3.83102      1.63410         0.001750     -0.000170      0.000050
      6.11935      3.84146      8.45558        -0.001544      0.001841     -0.003032
      6.15072      3.86634     15.46227         0.002585     -0.000671     -0.000850
     -1.36968      4.41106      5.08505         0.000717      0.000569      0.000764
     -1.35126      4.54352     12.11088        -0.000568     -0.002740      0.004289
     -1.36941      4.43087     18.93990         0.000013      0.000458      0.000046
      3.15179      3.39673      1.64041         0.000470      0.002370      0.000296
      3.15961      3.43464      8.53889         0.002086      0.004149      0.002619
      3.10500      3.39050     15.42405        -0.001604      0.002142     -0.003137
      1.62121      4.84916      5.09922         0.000875      0.000606      0.000975
      1.60375      4.75423     12.25961         0.000518     -0.004331      0.009180
      1.61583      4.86219     18.94224        -0.000108      0.000608      0.000530
      4.77568      8.26470      1.91129         0.000456      0.000797      0.000666
      4.74009      8.23151      9.05568        -0.003530     -0.006085      0.026909
      4.76747      8.26567     15.85358        -0.000506     -0.000389      0.001790
      4.77599      8.25325      5.36866         0.000957      0.000899     -0.000587
      0.09015      0.26194     11.87776        -0.005740     -0.011129     -0.010290
      4.77649      8.26433     19.16304         0.000032      0.000058      0.000348
      1.19311      2.06331      1.66176         0.000248      0.000816      0.000406
      1.18433      2.03691      8.55593         0.000414     -0.000202      0.003544
      1.17299      2.02237     15.52513        -0.001076     -0.001022     -0.002314
      3.57514      6.19106      5.10188        -0.000037      0.001515      0.000093
      3.55908      6.11821     12.11658        -0.000484      0.002238      0.003790
      3.57409      6.19021     18.96626        -0.000488      0.000307      0.000536
      2.38424      8.26718      1.66221         0.000497      0.000963      0.000168
      7.10862      0.01907      8.52896        -0.002569      0.003223      0.001508
      7.18813      0.01069     15.54456        -0.000344      0.000125      0.000805
     -2.38948      8.26381      5.09192         0.000739      0.000824      0.000127
     -2.15714      8.24473     12.04814        -0.003599     -0.000191      0.000089
     -2.37777      8.26698     18.96005         0.000119      0.000301      0.000015
      5.96817      6.19344      1.65777         0.000201      0.000736     -0.000052
     -3.46966      6.18626      8.50938         0.007922      0.000143     -0.000113
      5.94194      6.22281     15.53653        -0.000257      0.000294      0.000394
      8.35600      2.05092      5.09479         0.000730      0.000880      0.000707
      7.97081      2.28171     12.04575         0.003267     -0.003125      0.000168
      8.35325      2.06980     18.96288         0.000491      0.000423      0.000085
      0.00938      5.51295      6.83363         0.001796      0.000778      0.000892
      0.01154      5.57690     13.84950        -0.001460      0.002354      0.001843
      0.00162      5.51858     20.69376         0.000238      0.000923      0.000062
      4.75703      2.77636      6.78682        -0.000542      0.003823     -0.000474
      4.74244      2.73374     13.78954         0.000364     -0.000176     -0.000563
      4.77153      2.74780     20.66601         0.000166      0.000491     -0.000226
      4.77742      2.75123      3.38215         0.000676      0.000883      0.000041
      4.75340      2.74686     10.25196         0.001751     -0.000595      0.000065
      4.77602      2.77950     17.25729        -0.000552      0.001165      0.000074
     -0.00426      5.51014      3.36837         0.000346      0.001480      0.000797
      0.04694      5.44060     10.29767         0.001167      0.000210      0.002007
     -0.00333      5.49384     17.24250         0.000282     -0.000432      0.000847
      3.67395      0.24599      1.67194         0.000464      0.000011      0.000189
      3.66107      0.23093      8.59223        -0.000329     -0.000260      0.000013
      3.68581      0.25414     15.51474        -0.000273     -0.000455      0.001265
      1.10306      8.01979      5.12543         0.001218      0.000948      0.001265
      1.19135      8.00273     12.04061        -0.003371     -0.001061      0.000981
      1.10552      8.01997     18.95492         0.000109     -0.000192      0.000897
      7.50003      3.04759      1.67151         0.001245      0.001401      0.000195
      7.47493      3.07447      8.55904         0.001909      0.002654     -0.000079
      7.49023      3.06850     15.49889         0.000897      0.000453     -0.000069
     -2.71231      5.20648      5.11047         0.001638      0.000952     -0.000619
     -2.74506      5.26253     12.05163         0.002520     -0.001196      0.000622
     -2.72142      5.21399     18.96109         0.000519      0.000545      0.001223
      3.15402      4.95888      1.67656        -0.000353      0.001254      0.000540
      3.16493      4.99779      8.59598        -0.000471      0.005153     -0.001069
      3.14237      4.94977     15.50784        -0.001588      0.000989      0.000408
      1.61290      3.28708      5.13790        -0.000291      0.001073      0.001566
      1.60653      3.21686     12.00136         0.000432      0.001913     -0.000997
      1.61660      3.29946     18.95171        -0.000223      0.000292      0.000735
      4.76555      8.22751      6.34626         0.000900      0.000429     -0.000533
      0.41063      1.08386     12.41099        -0.000950     -0.005706     -0.024465
     -4.76991      8.26985     20.14189         0.000210      0.000578     -0.000214
      4.77579      8.26050      2.88954         0.000449      0.000832      0.000956
      0.15157      0.45491     10.89497        -0.015382     -0.038705     -0.023893
     -4.77594      8.27226     16.83319         0.000067      0.000395      0.001670
      4.41831      7.51080      9.63635        -0.016503     -0.038708     -0.013908
 -----------------------------------------------------------------------------------
    total drift:                                0.003616      0.001372     -0.001685


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.68550067 eV

  energy  without entropy=     -941.68550067  energy(sigma->0) =     -941.68550067
 


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.49263     -4.08387     -0.06703
     -4.08387    -51.11842      0.21912
     -0.06703      0.21912    -49.72504
  FORCES: max atom, RMS     0.048016    0.007590
  FORCE total and by dimension    0.087529    0.038708
  Stress total and by dimension   86.433030   51.118416
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.370E-03   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


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

 real space projection operators:
  total allocation   :      61452.88 KBytes
  max/ min on nodes  :       5759.64       4790.20

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   34.53: real time   34.78


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.50: real time    1.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.62

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2895710E-03  (-0.3496985E-02)
 number of electron     864.0000045 magnetization 
 augmentation part      122.8835760 magnetization 

 Broyden mixing:
  rms(total) = 0.52239E-02    rms(broyden)= 0.52061E-02
  rms(prec ) = 0.52877E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.13563980
  -Hartree energ DENC   =    -17324.43833554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96888923
  PAW double counting   =    101783.65881594  -101780.19834795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.60957340
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68579105 eV

  energy without entropy =     -941.68579105  energy(sigma->0) =     -941.68579105


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4178
 total energy-change (2. order) :-0.7637608E-04  (-0.8487243E-04)
 number of electron     864.0000045 magnetization 
 augmentation part      122.8830109 magnetization 

 Broyden mixing:
  rms(total) = 0.20154E-02    rms(broyden)= 0.20096E-02
  rms(prec ) = 0.21124E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0547
  1.0547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.13563980
  -Hartree energ DENC   =    -17324.50146430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97315654
  PAW double counting   =    101789.20826163  -101785.73582941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.56275257
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68586742 eV

  energy without entropy =     -941.68586742  energy(sigma->0) =     -941.68586742


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4876
 total energy-change (2. order) : 0.7591880E-05  (-0.2808076E-05)
 number of electron     864.0000045 magnetization 
 augmentation part      122.8829540 magnetization 

 Broyden mixing:
  rms(total) = 0.11624E-02    rms(broyden)= 0.11615E-02
  rms(prec ) = 0.12204E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6053
  1.0104  2.2002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.13563980
  -Hartree energ DENC   =    -17324.50574619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97315264
  PAW double counting   =    101790.25669126  -101786.77482221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.56789601
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68585983 eV

  energy without entropy =     -941.68585983  energy(sigma->0) =     -941.68585983


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3861
 total energy-change (2. order) : 0.6958871E-06  (-0.1726100E-05)
 number of electron     864.0000045 magnetization 
 augmentation part      122.8830271 magnetization 

 Broyden mixing:
  rms(total) = 0.32990E-03    rms(broyden)= 0.32935E-03
  rms(prec ) = 0.35207E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4383
  2.2502  1.0324  1.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.13563980
  -Hartree energ DENC   =    -17324.51329084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97336959
  PAW double counting   =    101791.45832865  -101787.96315024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.57387697
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68585914 eV

  energy without entropy =     -941.68585914  energy(sigma->0) =     -941.68585914


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.47: real time    0.47
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.83

 eigenvalue-minimisations  :  2533
 total energy-change (2. order) : 0.4372851E-06  (-0.1201104E-06)
 number of electron     864.0000045 magnetization 
 augmentation part      122.8830271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.13563980
  -Hartree energ DENC   =    -17324.52068628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97393360
  PAW double counting   =    101791.72094597  -101788.22421867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.56859398
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68585870 eV

  energy without entropy =     -941.68585870  energy(sigma->0) =     -941.68585870


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




 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 -71.2472       2 -71.6100       3 -71.5902       4 -71.3731       5 -71.8032
       6 -71.2439       7 -71.2380       8 -71.6058       9 -71.6166      10 -71.4023
      11 -71.7641      12 -71.2569      13 -71.2491      14 -71.5146      15 -71.5995
      16 -71.3687      17 -72.1147      18 -71.2453      19 -71.3290      20 -71.8147
      21 -71.3101      22 -71.2305      23 -71.6351      24 -71.4594      25 -71.3376
      26 -71.7366      27 -71.3198      28 -71.2240      29 -71.6930      30 -71.4388
      31 -71.3295      32 -71.7721      33 -71.3281      34 -71.2322      35 -71.6902
      36 -71.4551      37 -71.4633      38 -71.8064      39 -71.7837      40 -71.6015
      41 -72.0608      42 -71.5207      43 -71.4680      44 -71.7546      45 -71.7526
      46 -71.6059      47 -71.9927      48 -71.5192      49 -71.4666      50 -71.8025
      51 -71.7813      52 -71.5817      53 -72.1212      54 -71.5057      55 -71.4421
      56 -71.8446      57 -71.7174      58 -71.5555      59 -72.1398      60 -71.4903
      61 -71.4392      62 -71.8068      63 -71.7020      64 -71.5508      65 -72.0763
      66 -71.4997      67 -71.4469      68 -71.7657      69 -71.7430      70 -71.5666
      71 -72.0765      72 -71.4960      73 -70.9196      74 -71.4918      75 -71.0969
      76 -71.0684      77 -73.5659      78 -70.9762      79 -44.3395      80 -44.8665
      81 -44.6860      82 -44.4463      83 -45.2729      84 -44.3785      85 -44.3138
      86 -44.7294      87 -44.5315      88 -44.4541      89 -44.9553      90 -44.3803
      91 -44.3159      92 -44.7919      93 -44.5392      94 -44.4385      95 -45.0911
      96 -44.3701      97 -44.8607      98 -44.9310      99 -44.6440     100 -44.7123
     101 -45.0388     102 -44.5680     103 -44.7035     104 -45.0840     105 -44.8067
     106 -44.6069     107 -45.0432     108 -44.7310     109 -86.2810     110 -86.6533
     111 -86.5630     112 -86.3931     113 -86.8907     114 -86.3239     115 -86.2775
     116 -86.6535     117 -86.5662     118 -86.4071     119 -86.8326     120 -86.3337
     121 -86.2838     122 -86.6253     123 -86.5693     124 -86.4052     125 -86.9269
     126 -86.3339     127 -35.8150     128 -36.6212     129 -35.6931     130 -35.6484
     131 -36.7992     132 -35.7273     133 -36.3220
 
 
 
 E-fermi :   2.2935     XC(G=0): -10.0017     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3875      2.00000
      2     -36.2360      2.00000
      3     -36.1946      2.00000
      4     -36.1588      2.00000
      5     -36.1543      2.00000
      6     -36.0960      2.00000
      7     -36.0626      2.00000
      8     -35.9818      2.00000
      9     -35.9686      2.00000
     10     -35.9169      2.00000
     11     -35.9158      2.00000
     12     -35.8568      2.00000
     13     -35.8491      2.00000
     14     -35.8441      2.00000
     15     -35.8113      2.00000
     16     -35.8064      2.00000
     17     -35.7575      2.00000
     18     -35.7245      2.00000
     19     -35.6872      2.00000
     20     -35.6655      2.00000
     21     -35.6580      2.00000
     22     -35.5780      2.00000
     23     -35.5702      2.00000
     24     -35.5626      2.00000
     25     -35.5054      2.00000
     26     -35.5027      2.00000
     27     -35.4949      2.00000
     28     -35.4625      2.00000
     29     -35.4413      2.00000
     30     -35.4383      2.00000
     31     -18.6441      2.00000
     32     -18.6064      2.00000
     33     -18.5586      2.00000
     34     -18.3935      2.00000
     35     -18.3463      2.00000
     36     -18.3053      2.00000
     37     -18.2847      2.00000
     38     -18.2695      2.00000
     39     -18.2397      2.00000
     40     -18.2071      2.00000
     41     -18.1271      2.00000
     42     -18.0770      2.00000
     43     -18.0700      2.00000
     44     -18.0669      2.00000
     45     -18.0142      2.00000
     46     -18.0068      2.00000
     47     -17.9780      2.00000
     48     -17.8964      2.00000
     49     -17.8940      2.00000
     50     -17.6784      2.00000
     51     -17.5781      2.00000
     52     -17.5301      2.00000
     53     -17.5214      2.00000
     54     -17.4754      2.00000
     55     -17.4358      2.00000
     56     -17.4200      2.00000
     57     -17.3940      2.00000
     58     -17.3567      2.00000
     59     -17.3427      2.00000
     60     -17.3228      2.00000
     61     -17.3021      2.00000
     62     -17.2880      2.00000
     63     -17.2832      2.00000
     64     -17.2598      2.00000
     65     -17.2405      2.00000
     66     -17.2238      2.00000
     67     -17.1964      2.00000
     68     -17.1804      2.00000
     69     -17.1669      2.00000
     70     -17.1596      2.00000
     71     -17.1488      2.00000
     72     -17.1382      2.00000
     73     -17.1262      2.00000
     74     -17.1215      2.00000
     75     -17.0946      2.00000
     76     -17.0926      2.00000
     77     -17.0877      2.00000
     78     -17.0711      2.00000
     79     -17.0581      2.00000
     80     -17.0544      2.00000
     81     -17.0519      2.00000
     82     -17.0396      2.00000
     83     -17.0254      2.00000
     84     -17.0050      2.00000
     85     -16.9931      2.00000
     86     -16.9883      2.00000
     87     -16.9785      2.00000
     88     -16.9656      2.00000
     89     -16.9588      2.00000
     90     -16.9560      2.00000
     91     -16.9509      2.00000
     92     -16.9466      2.00000
     93     -16.9387      2.00000
     94     -16.9192      2.00000
     95     -16.9015      2.00000
     96     -16.8970      2.00000
     97     -16.8780      2.00000
     98     -16.8732      2.00000
     99     -16.8690      2.00000
    100     -16.8575      2.00000
    101     -16.8421      2.00000
    102     -16.8364      2.00000
    103     -16.8224      2.00000
    104     -16.8214      2.00000
    105     -16.8139      2.00000
    106     -16.8033      2.00000
    107     -16.7919      2.00000
    108     -16.7812      2.00000
    109     -16.7763      2.00000
    110     -16.7575      2.00000
    111     -16.7494      2.00000
    112     -16.7379      2.00000
    113     -16.7121      2.00000
    114     -16.7085      2.00000
    115     -16.7050      2.00000
    116     -16.7023      2.00000
    117     -16.6883      2.00000
    118     -16.6866      2.00000
    119     -16.6731      2.00000
    120     -16.6615      2.00000
    121     -16.6471      2.00000
    122     -16.6347      2.00000
    123     -16.6076      2.00000
    124     -16.6025      2.00000
    125     -16.6004      2.00000
    126     -16.5852      2.00000
    127     -16.5740      2.00000
    128     -16.5710      2.00000
    129     -16.5534      2.00000
    130     -16.5521      2.00000
    131     -16.5407      2.00000
    132     -16.4922      2.00000
    133     -16.4903      2.00000
    134     -16.4628      2.00000
    135     -16.4309      2.00000
    136     -16.4297      2.00000
    137     -16.4098      2.00000
    138     -16.3607      2.00000
    139     -16.3535      2.00000
    140     -15.7661      2.00000
    141     -15.7000      2.00000
    142     -15.6872      2.00000
    143     -15.6618      2.00000
    144     -15.5681      2.00000
    145     -15.5203      2.00000
    146     -15.4722      2.00000
    147     -15.4602      2.00000
    148     -15.4465      2.00000
    149     -15.4323      2.00000
    150     -15.3987      2.00000
    151     -15.3791      2.00000
    152     -15.3569      2.00000
    153     -15.3499      2.00000
    154     -15.3465      2.00000
    155     -15.3245      2.00000
    156     -15.3191      2.00000
    157     -15.2880      2.00000
    158     -15.2612      2.00000
    159     -15.2574      2.00000
    160     -15.2280      2.00000
    161     -15.2058      2.00000
    162     -15.1936      2.00000
    163     -15.1864      2.00000
    164     -15.1783      2.00000
    165     -15.1765      2.00000
    166     -15.1683      2.00000
    167     -15.1453      2.00000
    168     -15.1359      2.00000
    169     -15.1286      2.00000
    170     -15.1207      2.00000
    171     -15.1011      2.00000
    172     -15.0965      2.00000
    173     -15.0724      2.00000
    174     -15.0698      2.00000
    175     -15.0684      2.00000
    176     -15.0120      2.00000
    177     -14.9990      2.00000
    178     -14.9974      2.00000
    179     -14.9749      2.00000
    180     -14.9695      2.00000
    181     -14.9674      2.00000
    182     -14.9406      2.00000
    183     -14.9382      2.00000
    184     -14.9338      2.00000
    185     -14.9296      2.00000
    186     -14.9023      2.00000
    187     -14.8730      2.00000
    188     -14.8681      2.00000
    189     -14.8418      2.00000
    190     -14.8382      2.00000
    191     -14.8353      2.00000
    192     -14.7728      2.00000
    193     -14.7684      2.00000
    194     -14.7544      2.00000
    195     -14.6633      2.00000
    196     -14.6250      2.00000
    197     -14.5391      2.00000
    198     -14.4676      2.00000
    199      -6.2763      2.00000
    200      -5.4995      2.00000
    201      -5.2267      2.00000
    202      -5.1846      2.00000
    203      -5.1739      2.00000
    204      -5.1103      2.00000
    205      -5.0023      2.00000
    206      -4.9812      2.00000
    207      -4.9524      2.00000
    208      -4.9131      2.00000
    209      -4.9059      2.00000
    210      -4.8243      2.00000
    211      -4.7654      2.00000
    212      -4.7543      2.00000
    213      -4.6797      2.00000
    214      -4.6724      2.00000
    215      -4.6547      2.00000
    216      -4.6013      2.00000
    217      -4.5995      2.00000
    218      -3.3950      2.00000
    219      -3.3225      2.00000
    220      -3.3156      2.00000
    221      -3.1987      2.00000
    222      -3.1622      2.00000
    223      -3.0981      2.00000
    224      -3.0801      2.00000
    225      -3.0723      2.00000
    226      -3.0555      2.00000
    227      -2.9882      2.00000
    228      -2.9699      2.00000
    229      -2.9588      2.00000
    230      -2.9309      2.00000
    231      -2.9193      2.00000
    232      -2.9110      2.00000
    233      -2.8687      2.00000
    234      -2.8594      2.00000
    235      -2.8539      2.00000
    236      -2.8298      2.00000
    237      -2.8223      2.00000
    238      -2.7992      2.00000
    239      -2.7862      2.00000
    240      -2.7706      2.00000
    241      -2.7615      2.00000
    242      -2.7430      2.00000
    243      -2.7297      2.00000
    244      -2.7040      2.00000
    245      -2.6820      2.00000
    246      -2.6652      2.00000
    247      -2.6425      2.00000
    248      -2.6412      2.00000
    249      -2.6295      2.00000
    250      -2.6071      2.00000
    251      -2.6056      2.00000
    252      -2.5842      2.00000
    253      -2.5532      2.00000
    254      -2.5450      2.00000
    255      -2.5247      2.00000
    256      -2.5140      2.00000
    257      -2.4972      2.00000
    258      -2.4804      2.00000
    259      -2.4584      2.00000
    260      -2.4547      2.00000
    261      -2.4009      2.00000
    262      -2.3847      2.00000
    263      -2.3755      2.00000
    264      -2.3564      2.00000
    265      -2.3513      2.00000
    266      -2.3403      2.00000
    267      -2.3080      2.00000
    268      -2.2963      2.00000
    269      -2.2894      2.00000
    270      -2.2059      2.00000
    271      -2.2021      2.00000
    272      -2.1982      2.00000
    273      -2.1775      2.00000
    274      -2.1736      2.00000
    275      -2.1637      2.00000
    276      -1.9463      2.00000
    277      -1.6414      2.00000
    278      -1.3367      2.00000
    279      -1.3170      2.00000
    280      -1.2569      2.00000
    281      -1.0874      2.00000
    282      -1.0605      2.00000
    283      -1.0187      2.00000
    284      -0.9822      2.00000
    285      -0.9239      2.00000
    286      -0.9095      2.00000
    287      -0.8808      2.00000
    288      -0.8654      2.00000
    289      -0.8494      2.00000
    290      -0.8262      2.00000
    291      -0.7586      2.00000
    292      -0.7521      2.00000
    293      -0.7185      2.00000
    294      -0.7136      2.00000
    295      -0.6887      2.00000
    296      -0.6570      2.00000
    297      -0.6384      2.00000
    298      -0.6239      2.00000
    299      -0.6074      2.00000
    300      -0.5902      2.00000
    301      -0.5785      2.00000
    302      -0.5627      2.00000
    303      -0.5534      2.00000
    304      -0.5357      2.00000
    305      -0.5183      2.00000
    306      -0.5013      2.00000
    307      -0.4479      2.00000
    308      -0.4363      2.00000
    309      -0.4173      2.00000
    310      -0.4125      2.00000
    311      -0.4063      2.00000
    312      -0.3941      2.00000
    313      -0.3859      2.00000
    314      -0.3807      2.00000
    315      -0.3707      2.00000
    316      -0.3595      2.00000
    317      -0.3150      2.00000
    318      -0.3092      2.00000
    319      -0.2930      2.00000
    320      -0.2844      2.00000
    321      -0.2630      2.00000
    322      -0.2573      2.00000
    323      -0.2345      2.00000
    324      -0.2308      2.00000
    325      -0.1911      2.00000
    326      -0.1832      2.00000
    327      -0.1334      2.00000
    328      -0.1301      2.00000
    329      -0.1196      2.00000
    330      -0.1133      2.00000
    331      -0.1024      2.00000
    332      -0.0981      2.00000
    333      -0.0808      2.00000
    334      -0.0702      2.00000
    335      -0.0339      2.00000
    336      -0.0097      2.00000
    337      -0.0033      2.00000
    338       0.0150      2.00000
    339       0.0687      2.00000
    340       0.0780      2.00000
    341       0.1020      2.00000
    342       0.1435      2.00000
    343       0.1481      2.00000
    344       0.1535      2.00000
    345       0.1768      2.00000
    346       0.2077      2.00000
    347       0.2208      2.00000
    348       0.2255      2.00000
    349       0.2595      2.00000
    350       0.2633      2.00000
    351       0.2687      2.00000
    352       0.2784      2.00000
    353       0.2851      2.00000
    354       0.3078      2.00000
    355       0.3614      2.00000
    356       0.3674      2.00000
    357       0.3813      2.00000
    358       0.3906      2.00000
    359       0.4005      2.00000
    360       0.4312      2.00000
    361       0.4379      2.00000
    362       0.4436      2.00000
    363       0.5081      2.00000
    364       0.5118      2.00000
    365       0.5584      2.00000
    366       0.6359      2.00000
    367       0.6386      2.00000
    368       0.7435      2.00000
    369       0.7677      2.00000
    370       0.7985      2.00000
    371       0.8644      2.00000
    372       0.8881      2.00000
    373       0.9154      2.00000
    374       0.9746      2.00000
    375       0.9894      2.00000
    376       0.9998      2.00000
    377       1.0180      2.00000
    378       1.0278      2.00000
    379       1.0565      2.00000
    380       1.0651      2.00000
    381       1.0897      2.00000
    382       1.1050      2.00000
    383       1.1288      2.00000
    384       1.1532      2.00000
    385       1.1650      2.00000
    386       1.1712      2.00000
    387       1.1948      2.00000
    388       1.2026      2.00000
    389       1.2169      2.00000
    390       1.2316      2.00000
    391       1.2552      2.00000
    392       1.2698      2.00000
    393       1.2831      2.00000
    394       1.2932      2.00000
    395       1.3110      2.00000
    396       1.3233      2.00000
    397       1.3430      2.00000
    398       1.3603      2.00000
    399       1.3998      2.00000
    400       1.4204      2.00000
    401       1.4281      2.00000
    402       1.4470      2.00000
    403       1.4487      2.00000
    404       1.4671      2.00000
    405       1.4733      2.00000
    406       1.4776      2.00000
    407       1.4984      2.00000
    408       1.5130      2.00000
    409       1.5253      2.00000
    410       1.5606      2.00000
    411       1.5689      2.00000
    412       1.5749      2.00000
    413       1.5995      2.00000
    414       1.6092      2.00000
    415       1.6358      2.00000
    416       1.6431      2.00000
    417       1.6579      2.00000
    418       1.6885      2.00000
    419       1.7030      2.00000
    420       1.7282      2.00000
    421       1.7333      2.00000
    422       1.7648      2.00000
    423       1.7685      2.00000
    424       1.8200      2.00000
    425       1.8262      2.00000
    426       1.8520      2.00000
    427       1.9018      2.00000
    428       1.9025      2.00000
    429       1.9222      2.00000
    430       1.9776      2.00000
    431       1.9824      2.00000
    432       1.9967      2.00000
    433       7.0045      0.00000
    434       7.6773      0.00000
    435       7.7294      0.00000
    436       8.1077      0.00000
    437       8.1595      0.00000
    438       8.2567      0.00000
    439       8.3665      0.00000
    440       8.4121      0.00000
    441       8.4546      0.00000
    442       8.4880      0.00000
    443       8.5076      0.00000
    444       8.5348      0.00000
    445       8.5703      0.00000
    446       8.5869      0.00000
    447       8.6042      0.00000
    448       8.6277      0.00000
    449       8.6985      0.00000
    450       8.7003      0.00000
    451       8.7377      0.00000
    452       8.7561      0.00000
    453       8.7669      0.00000
    454       8.7904      0.00000
    455       8.8339      0.00000
    456       8.8483      0.00000
    457       8.8782      0.00000
    458       8.8920      0.00000
    459       8.9117      0.00000
    460       8.9290      0.00000
    461       8.9343      0.00000
    462       8.9401      0.00000
    463       8.9636      0.00000
    464       8.9715      0.00000
    465       8.9877      0.00000
    466       8.9945      0.00000
    467       9.0312      0.00000
    468       9.0565      0.00000
    469       9.0791      0.00000
    470       9.1101      0.00000
    471       9.1345      0.00000
    472       9.1808      0.00000
    473       9.1896      0.00000
    474       9.2110      0.00000
    475       9.2231      0.00000
    476       9.2371      0.00000
    477       9.2381      0.00000
    478       9.2659      0.00000
    479       9.2688      0.00000
    480       9.2945      0.00000
    481       9.2979      0.00000
    482       9.3044      0.00000
    483       9.3169      0.00000
    484       9.3303      0.00000
    485       9.3568      0.00000
    486       9.3920      0.00000
    487       9.3993      0.00000
    488       9.4195      0.00000
    489       9.4429      0.00000
    490       9.4530      0.00000
    491       9.4667      0.00000
    492       9.4784      0.00000
    493       9.4898      0.00000
    494       9.4987      0.00000
    495       9.5166      0.00000
    496       9.5290      0.00000
    497       9.5532      0.00000
    498       9.5644      0.00000
    499       9.5747      0.00000
    500       9.6111      0.00000
    501       9.6243      0.00000
    502       9.6377      0.00000
    503       9.6485      0.00000
    504       9.6612      0.00000
    505       9.6766      0.00000
    506       9.6842      0.00000
    507       9.7108      0.00000
    508       9.7156      0.00000
    509       9.7265      0.00000
    510       9.7545      0.00000
    511       9.7781      0.00000
    512       9.7936      0.00000
    513       9.8028      0.00000
    514       9.8148      0.00000
    515       9.8314      0.00000
    516       9.8563      0.00000
    517       9.8711      0.00000
    518       9.8798      0.00000
    519       9.9142      0.00000
    520       9.9299      0.00000
    521       9.9578      0.00000
    522       9.9949      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3875      2.00000
      2     -36.2360      2.00000
      3     -36.1946      2.00000
      4     -36.1588      2.00000
      5     -36.1543      2.00000
      6     -36.0960      2.00000
      7     -36.0626      2.00000
      8     -35.9818      2.00000
      9     -35.9686      2.00000
     10     -35.9169      2.00000
     11     -35.9158      2.00000
     12     -35.8568      2.00000
     13     -35.8491      2.00000
     14     -35.8441      2.00000
     15     -35.8113      2.00000
     16     -35.8064      2.00000
     17     -35.7575      2.00000
     18     -35.7245      2.00000
     19     -35.6872      2.00000
     20     -35.6655      2.00000
     21     -35.6580      2.00000
     22     -35.5780      2.00000
     23     -35.5702      2.00000
     24     -35.5626      2.00000
     25     -35.5054      2.00000
     26     -35.5027      2.00000
     27     -35.4949      2.00000
     28     -35.4625      2.00000
     29     -35.4413      2.00000
     30     -35.4382      2.00000
     31     -18.6730      2.00000
     32     -18.6374      2.00000
     33     -18.5144      2.00000
     34     -18.4176      2.00000
     35     -18.3369      2.00000
     36     -18.3329      2.00000
     37     -18.2679      2.00000
     38     -18.2552      2.00000
     39     -18.2119      2.00000
     40     -18.1626      2.00000
     41     -18.1440      2.00000
     42     -18.0861      2.00000
     43     -18.0817      2.00000
     44     -18.0491      2.00000
     45     -18.0220      2.00000
     46     -18.0110      2.00000
     47     -17.9764      2.00000
     48     -17.9191      2.00000
     49     -17.8641      2.00000
     50     -17.6413      2.00000
     51     -17.6087      2.00000
     52     -17.5128      2.00000
     53     -17.5023      2.00000
     54     -17.4733      2.00000
     55     -17.4522      2.00000
     56     -17.4373      2.00000
     57     -17.3832      2.00000
     58     -17.3618      2.00000
     59     -17.3356      2.00000
     60     -17.3169      2.00000
     61     -17.3027      2.00000
     62     -17.2841      2.00000
     63     -17.2687      2.00000
     64     -17.2559      2.00000
     65     -17.2243      2.00000
     66     -17.2175      2.00000
     67     -17.2046      2.00000
     68     -17.1971      2.00000
     69     -17.1799      2.00000
     70     -17.1645      2.00000
     71     -17.1546      2.00000
     72     -17.1323      2.00000
     73     -17.1311      2.00000
     74     -17.1199      2.00000
     75     -17.1138      2.00000
     76     -17.1044      2.00000
     77     -17.0870      2.00000
     78     -17.0816      2.00000
     79     -17.0666      2.00000
     80     -17.0572      2.00000
     81     -17.0514      2.00000
     82     -17.0280      2.00000
     83     -17.0218      2.00000
     84     -17.0200      2.00000
     85     -17.0047      2.00000
     86     -16.9889      2.00000
     87     -16.9802      2.00000
     88     -16.9738      2.00000
     89     -16.9639      2.00000
     90     -16.9612      2.00000
     91     -16.9507      2.00000
     92     -16.9415      2.00000
     93     -16.9343      2.00000
     94     -16.9215      2.00000
     95     -16.9044      2.00000
     96     -16.8977      2.00000
     97     -16.8855      2.00000
     98     -16.8717      2.00000
     99     -16.8580      2.00000
    100     -16.8436      2.00000
    101     -16.8380      2.00000
    102     -16.8341      2.00000
    103     -16.8282      2.00000
    104     -16.8187      2.00000
    105     -16.8176      2.00000
    106     -16.8058      2.00000
    107     -16.7912      2.00000
    108     -16.7780      2.00000
    109     -16.7701      2.00000
    110     -16.7602      2.00000
    111     -16.7483      2.00000
    112     -16.7382      2.00000
    113     -16.7294      2.00000
    114     -16.7205      2.00000
    115     -16.7135      2.00000
    116     -16.7091      2.00000
    117     -16.6987      2.00000
    118     -16.6775      2.00000
    119     -16.6669      2.00000
    120     -16.6522      2.00000
    121     -16.6325      2.00000
    122     -16.6248      2.00000
    123     -16.6071      2.00000
    124     -16.6011      2.00000
    125     -16.5983      2.00000
    126     -16.5852      2.00000
    127     -16.5814      2.00000
    128     -16.5682      2.00000
    129     -16.5576      2.00000
    130     -16.5504      2.00000
    131     -16.5375      2.00000
    132     -16.5070      2.00000
    133     -16.4827      2.00000
    134     -16.4646      2.00000
    135     -16.4412      2.00000
    136     -16.4140      2.00000
    137     -16.3977      2.00000
    138     -16.3751      2.00000
    139     -16.3545      2.00000
    140     -15.7582      2.00000
    141     -15.7180      2.00000
    142     -15.6929      2.00000
    143     -15.6181      2.00000
    144     -15.5556      2.00000
    145     -15.5107      2.00000
    146     -15.4945      2.00000
    147     -15.4841      2.00000
    148     -15.4541      2.00000
    149     -15.4160      2.00000
    150     -15.4051      2.00000
    151     -15.3757      2.00000
    152     -15.3697      2.00000
    153     -15.3599      2.00000
    154     -15.3404      2.00000
    155     -15.3237      2.00000
    156     -15.3074      2.00000
    157     -15.2928      2.00000
    158     -15.2617      2.00000
    159     -15.2500      2.00000
    160     -15.2285      2.00000
    161     -15.2224      2.00000
    162     -15.2044      2.00000
    163     -15.1954      2.00000
    164     -15.1905      2.00000
    165     -15.1795      2.00000
    166     -15.1550      2.00000
    167     -15.1541      2.00000
    168     -15.1446      2.00000
    169     -15.1269      2.00000
    170     -15.1168      2.00000
    171     -15.0917      2.00000
    172     -15.0788      2.00000
    173     -15.0638      2.00000
    174     -15.0610      2.00000
    175     -15.0561      2.00000
    176     -15.0455      2.00000
    177     -15.0210      2.00000
    178     -15.0115      2.00000
    179     -15.0031      2.00000
    180     -14.9779      2.00000
    181     -14.9594      2.00000
    182     -14.9500      2.00000
    183     -14.9352      2.00000
    184     -14.9222      2.00000
    185     -14.9010      2.00000
    186     -14.8951      2.00000
    187     -14.8754      2.00000
    188     -14.8626      2.00000
    189     -14.8447      2.00000
    190     -14.8362      2.00000
    191     -14.8022      2.00000
    192     -14.7820      2.00000
    193     -14.7661      2.00000
    194     -14.7439      2.00000
    195     -14.6495      2.00000
    196     -14.6147      2.00000
    197     -14.5285      2.00000
    198     -14.4715      2.00000
    199      -6.2845      2.00000
    200      -5.3910      2.00000
    201      -5.2920      2.00000
    202      -5.2081      2.00000
    203      -5.1177      2.00000
    204      -5.0552      2.00000
    205      -5.0186      2.00000
    206      -4.9863      2.00000
    207      -4.9537      2.00000
    208      -4.9231      2.00000
    209      -4.9001      2.00000
    210      -4.8167      2.00000
    211      -4.8008      2.00000
    212      -4.7726      2.00000
    213      -4.7119      2.00000
    214      -4.6846      2.00000
    215      -4.6671      2.00000
    216      -4.6121      2.00000
    217      -4.5453      2.00000
    218      -3.5986      2.00000
    219      -3.4161      2.00000
    220      -3.3562      2.00000
    221      -3.2763      2.00000
    222      -3.1555      2.00000
    223      -3.1358      2.00000
    224      -3.1224      2.00000
    225      -3.1085      2.00000
    226      -3.0803      2.00000
    227      -3.0357      2.00000
    228      -3.0156      2.00000
    229      -2.9788      2.00000
    230      -2.9725      2.00000
    231      -2.9529      2.00000
    232      -2.9269      2.00000
    233      -2.9108      2.00000
    234      -2.8814      2.00000
    235      -2.8538      2.00000
    236      -2.8386      2.00000
    237      -2.8100      2.00000
    238      -2.7908      2.00000
    239      -2.7672      2.00000
    240      -2.7562      2.00000
    241      -2.7438      2.00000
    242      -2.7393      2.00000
    243      -2.7185      2.00000
    244      -2.7087      2.00000
    245      -2.6783      2.00000
    246      -2.6766      2.00000
    247      -2.6509      2.00000
    248      -2.6217      2.00000
    249      -2.6077      2.00000
    250      -2.6011      2.00000
    251      -2.5808      2.00000
    252      -2.5679      2.00000
    253      -2.5438      2.00000
    254      -2.5256      2.00000
    255      -2.5112      2.00000
    256      -2.5039      2.00000
    257      -2.4997      2.00000
    258      -2.4760      2.00000
    259      -2.4499      2.00000
    260      -2.4060      2.00000
    261      -2.3898      2.00000
    262      -2.3813      2.00000
    263      -2.3602      2.00000
    264      -2.3420      2.00000
    265      -2.3306      2.00000
    266      -2.2894      2.00000
    267      -2.2683      2.00000
    268      -2.2362      2.00000
    269      -2.2237      2.00000
    270      -2.2183      2.00000
    271      -2.1795      2.00000
    272      -2.1461      2.00000
    273      -2.1262      2.00000
    274      -2.0956      2.00000
    275      -2.0622      2.00000
    276      -1.9464      2.00000
    277      -1.6348      2.00000
    278      -1.3618      2.00000
    279      -1.2034      2.00000
    280      -1.0921      2.00000
    281      -1.0774      2.00000
    282      -1.0114      2.00000
    283      -0.9821      2.00000
    284      -0.9598      2.00000
    285      -0.9304      2.00000
    286      -0.8681      2.00000
    287      -0.8271      2.00000
    288      -0.8192      2.00000
    289      -0.8090      2.00000
    290      -0.7752      2.00000
    291      -0.7706      2.00000
    292      -0.7399      2.00000
    293      -0.7199      2.00000
    294      -0.7158      2.00000
    295      -0.6786      2.00000
    296      -0.6702      2.00000
    297      -0.6589      2.00000
    298      -0.6385      2.00000
    299      -0.6181      2.00000
    300      -0.6064      2.00000
    301      -0.5913      2.00000
    302      -0.5695      2.00000
    303      -0.5532      2.00000
    304      -0.5367      2.00000
    305      -0.5198      2.00000
    306      -0.4870      2.00000
    307      -0.4772      2.00000
    308      -0.4559      2.00000
    309      -0.4476      2.00000
    310      -0.4264      2.00000
    311      -0.3919      2.00000
    312      -0.3909      2.00000
    313      -0.3713      2.00000
    314      -0.3664      2.00000
    315      -0.3553      2.00000
    316      -0.3256      2.00000
    317      -0.3166      2.00000
    318      -0.3116      2.00000
    319      -0.3004      2.00000
    320      -0.2914      2.00000
    321      -0.2642      2.00000
    322      -0.2384      2.00000
    323      -0.2344      2.00000
    324      -0.2284      2.00000
    325      -0.2177      2.00000
    326      -0.2072      2.00000
    327      -0.1813      2.00000
    328      -0.1613      2.00000
    329      -0.1572      2.00000
    330      -0.1318      2.00000
    331      -0.1257      2.00000
    332      -0.1131      2.00000
    333      -0.0770      2.00000
    334      -0.0630      2.00000
    335      -0.0525      2.00000
    336      -0.0145      2.00000
    337      -0.0013      2.00000
    338       0.0071      2.00000
    339       0.0353      2.00000
    340       0.0376      2.00000
    341       0.0545      2.00000
    342       0.0818      2.00000
    343       0.0870      2.00000
    344       0.1183      2.00000
    345       0.1509      2.00000
    346       0.1599      2.00000
    347       0.1958      2.00000
    348       0.2115      2.00000
    349       0.2138      2.00000
    350       0.2322      2.00000
    351       0.2483      2.00000
    352       0.2765      2.00000
    353       0.2944      2.00000
    354       0.3241      2.00000
    355       0.3299      2.00000
    356       0.3720      2.00000
    357       0.4059      2.00000
    358       0.4150      2.00000
    359       0.4470      2.00000
    360       0.4640      2.00000
    361       0.4783      2.00000
    362       0.5172      2.00000
    363       0.5381      2.00000
    364       0.5667      2.00000
    365       0.6285      2.00000
    366       0.6715      2.00000
    367       0.6918      2.00000
    368       0.7030      2.00000
    369       0.7099      2.00000
    370       0.7475      2.00000
    371       0.8275      2.00000
    372       0.8702      2.00000
    373       0.9129      2.00000
    374       0.9485      2.00000
    375       0.9731      2.00000
    376       0.9904      2.00000
    377       1.0459      2.00000
    378       1.0573      2.00000
    379       1.0752      2.00000
    380       1.0931      2.00000
    381       1.1030      2.00000
    382       1.1201      2.00000
    383       1.1329      2.00000
    384       1.1633      2.00000
    385       1.1958      2.00000
    386       1.2118      2.00000
    387       1.2219      2.00000
    388       1.2385      2.00000
    389       1.2445      2.00000
    390       1.2607      2.00000
    391       1.2667      2.00000
    392       1.2801      2.00000
    393       1.2950      2.00000
    394       1.3114      2.00000
    395       1.3232      2.00000
    396       1.3306      2.00000
    397       1.3524      2.00000
    398       1.3707      2.00000
    399       1.3974      2.00000
    400       1.4024      2.00000
    401       1.4060      2.00000
    402       1.4264      2.00000
    403       1.4469      2.00000
    404       1.4508      2.00000
    405       1.4615      2.00000
    406       1.4692      2.00000
    407       1.4856      2.00000
    408       1.5016      2.00000
    409       1.5090      2.00000
    410       1.5165      2.00000
    411       1.5580      2.00000
    412       1.5639      2.00000
    413       1.5861      2.00000
    414       1.5907      2.00000
    415       1.6036      2.00000
    416       1.6135      2.00000
    417       1.6287      2.00000
    418       1.6488      2.00000
    419       1.6791      2.00000
    420       1.7125      2.00000
    421       1.7220      2.00000
    422       1.7372      2.00000
    423       1.7497      2.00000
    424       1.7642      2.00000
    425       1.7764      2.00000
    426       1.7998      2.00000
    427       1.8294      2.00000
    428       1.8794      2.00000
    429       1.9239      2.00000
    430       1.9404      2.00000
    431       1.9920      2.00000
    432       2.0317      2.00000
    433       7.5817      0.00000
    434       7.9529      0.00000
    435       8.0524      0.00000
    436       8.0961      0.00000
    437       8.1676      0.00000
    438       8.1983      0.00000
    439       8.2778      0.00000
    440       8.3828      0.00000
    441       8.3938      0.00000
    442       8.4501      0.00000
    443       8.4804      0.00000
    444       8.4944      0.00000
    445       8.5565      0.00000
    446       8.5935      0.00000
    447       8.6181      0.00000
    448       8.6396      0.00000
    449       8.6523      0.00000
    450       8.6756      0.00000
    451       8.6886      0.00000
    452       8.7483      0.00000
    453       8.7736      0.00000
    454       8.8075      0.00000
    455       8.8136      0.00000
    456       8.8203      0.00000
    457       8.8504      0.00000
    458       8.8725      0.00000
    459       8.8912      0.00000
    460       8.9094      0.00000
    461       8.9251      0.00000
    462       8.9671      0.00000
    463       8.9889      0.00000
    464       8.9979      0.00000
    465       9.0188      0.00000
    466       9.0519      0.00000
    467       9.0783      0.00000
    468       9.0927      0.00000
    469       9.1142      0.00000
    470       9.1225      0.00000
    471       9.1510      0.00000
    472       9.1642      0.00000
    473       9.1677      0.00000
    474       9.1730      0.00000
    475       9.2022      0.00000
    476       9.2174      0.00000
    477       9.2439      0.00000
    478       9.2512      0.00000
    479       9.2600      0.00000
    480       9.2867      0.00000
    481       9.2927      0.00000
    482       9.2995      0.00000
    483       9.3074      0.00000
    484       9.3310      0.00000
    485       9.3527      0.00000
    486       9.3618      0.00000
    487       9.3725      0.00000
    488       9.3906      0.00000
    489       9.4007      0.00000
    490       9.4154      0.00000
    491       9.4334      0.00000
    492       9.4423      0.00000
    493       9.4581      0.00000
    494       9.4772      0.00000
    495       9.5041      0.00000
    496       9.5136      0.00000
    497       9.5294      0.00000
    498       9.5432      0.00000
    499       9.5475      0.00000
    500       9.5710      0.00000
    501       9.5865      0.00000
    502       9.5912      0.00000
    503       9.5980      0.00000
    504       9.6066      0.00000
    505       9.6342      0.00000
    506       9.6512      0.00000
    507       9.6679      0.00000
    508       9.6845      0.00000
    509       9.6954      0.00000
    510       9.7087      0.00000
    511       9.7256      0.00000
    512       9.7447      0.00000
    513       9.7571      0.00000
    514       9.7849      0.00000
    515       9.8078      0.00000
    516       9.8290      0.00000
    517       9.8536      0.00000
    518       9.8661      0.00000
    519       9.9048      0.00000
    520       9.9264      0.00000
    521       9.9497      0.00000
    522       9.9980      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3875      2.00000
      2     -36.2360      2.00000
      3     -36.1946      2.00000
      4     -36.1588      2.00000
      5     -36.1543      2.00000
      6     -36.0960      2.00000
      7     -36.0626      2.00000
      8     -35.9818      2.00000
      9     -35.9686      2.00000
     10     -35.9169      2.00000
     11     -35.9158      2.00000
     12     -35.8568      2.00000
     13     -35.8491      2.00000
     14     -35.8441      2.00000
     15     -35.8113      2.00000
     16     -35.8064      2.00000
     17     -35.7575      2.00000
     18     -35.7245      2.00000
     19     -35.6872      2.00000
     20     -35.6655      2.00000
     21     -35.6580      2.00000
     22     -35.5780      2.00000
     23     -35.5702      2.00000
     24     -35.5626      2.00000
     25     -35.5054      2.00000
     26     -35.5027      2.00000
     27     -35.4949      2.00000
     28     -35.4625      2.00000
     29     -35.4413      2.00000
     30     -35.4382      2.00000
     31     -18.6876      2.00000
     32     -18.5854      2.00000
     33     -18.5543      2.00000
     34     -18.4065      2.00000
     35     -18.3565      2.00000
     36     -18.3298      2.00000
     37     -18.2686      2.00000
     38     -18.2514      2.00000
     39     -18.2106      2.00000
     40     -18.1623      2.00000
     41     -18.1538      2.00000
     42     -18.0889      2.00000
     43     -18.0736      2.00000
     44     -18.0490      2.00000
     45     -18.0224      2.00000
     46     -18.0059      2.00000
     47     -17.9773      2.00000
     48     -17.9256      2.00000
     49     -17.8633      2.00000
     50     -17.6188      2.00000
     51     -17.5895      2.00000
     52     -17.5350      2.00000
     53     -17.5103      2.00000
     54     -17.4532      2.00000
     55     -17.4359      2.00000
     56     -17.4134      2.00000
     57     -17.4086      2.00000
     58     -17.3672      2.00000
     59     -17.3532      2.00000
     60     -17.3320      2.00000
     61     -17.3146      2.00000
     62     -17.2946      2.00000
     63     -17.2670      2.00000
     64     -17.2454      2.00000
     65     -17.2297      2.00000
     66     -17.2144      2.00000
     67     -17.2033      2.00000
     68     -17.2004      2.00000
     69     -17.1931      2.00000
     70     -17.1667      2.00000
     71     -17.1488      2.00000
     72     -17.1373      2.00000
     73     -17.1227      2.00000
     74     -17.1144      2.00000
     75     -17.1081      2.00000
     76     -17.1010      2.00000
     77     -17.0822      2.00000
     78     -17.0733      2.00000
     79     -17.0659      2.00000
     80     -17.0636      2.00000
     81     -17.0450      2.00000
     82     -17.0305      2.00000
     83     -17.0253      2.00000
     84     -17.0163      2.00000
     85     -16.9994      2.00000
     86     -16.9954      2.00000
     87     -16.9896      2.00000
     88     -16.9777      2.00000
     89     -16.9646      2.00000
     90     -16.9566      2.00000
     91     -16.9492      2.00000
     92     -16.9390      2.00000
     93     -16.9342      2.00000
     94     -16.9214      2.00000
     95     -16.9086      2.00000
     96     -16.8915      2.00000
     97     -16.8855      2.00000
     98     -16.8835      2.00000
     99     -16.8686      2.00000
    100     -16.8493      2.00000
    101     -16.8395      2.00000
    102     -16.8301      2.00000
    103     -16.8227      2.00000
    104     -16.8210      2.00000
    105     -16.8126      2.00000
    106     -16.8014      2.00000
    107     -16.7964      2.00000
    108     -16.7690      2.00000
    109     -16.7664      2.00000
    110     -16.7520      2.00000
    111     -16.7455      2.00000
    112     -16.7404      2.00000
    113     -16.7273      2.00000
    114     -16.7175      2.00000
    115     -16.7093      2.00000
    116     -16.7055      2.00000
    117     -16.7003      2.00000
    118     -16.6937      2.00000
    119     -16.6714      2.00000
    120     -16.6506      2.00000
    121     -16.6369      2.00000
    122     -16.6235      2.00000
    123     -16.6115      2.00000
    124     -16.5984      2.00000
    125     -16.5947      2.00000
    126     -16.5885      2.00000
    127     -16.5806      2.00000
    128     -16.5640      2.00000
    129     -16.5539      2.00000
    130     -16.5510      2.00000
    131     -16.5359      2.00000
    132     -16.5078      2.00000
    133     -16.4854      2.00000
    134     -16.4627      2.00000
    135     -16.4397      2.00000
    136     -16.4090      2.00000
    137     -16.3983      2.00000
    138     -16.3811      2.00000
    139     -16.3505      2.00000
    140     -15.7473      2.00000
    141     -15.7004      2.00000
    142     -15.6873      2.00000
    143     -15.6333      2.00000
    144     -15.5652      2.00000
    145     -15.5085      2.00000
    146     -15.5058      2.00000
    147     -15.4869      2.00000
    148     -15.4369      2.00000
    149     -15.4276      2.00000
    150     -15.4215      2.00000
    151     -15.3864      2.00000
    152     -15.3669      2.00000
    153     -15.3500      2.00000
    154     -15.3456      2.00000
    155     -15.3297      2.00000
    156     -15.3024      2.00000
    157     -15.2897      2.00000
    158     -15.2695      2.00000
    159     -15.2518      2.00000
    160     -15.2206      2.00000
    161     -15.2133      2.00000
    162     -15.2049      2.00000
    163     -15.1940      2.00000
    164     -15.1866      2.00000
    165     -15.1847      2.00000
    166     -15.1639      2.00000
    167     -15.1508      2.00000
    168     -15.1446      2.00000
    169     -15.1206      2.00000
    170     -15.1124      2.00000
    171     -15.0979      2.00000
    172     -15.0835      2.00000
    173     -15.0603      2.00000
    174     -15.0567      2.00000
    175     -15.0533      2.00000
    176     -15.0514      2.00000
    177     -15.0152      2.00000
    178     -15.0109      2.00000
    179     -15.0018      2.00000
    180     -14.9770      2.00000
    181     -14.9611      2.00000
    182     -14.9463      2.00000
    183     -14.9372      2.00000
    184     -14.9180      2.00000
    185     -14.9023      2.00000
    186     -14.8984      2.00000
    187     -14.8789      2.00000
    188     -14.8598      2.00000
    189     -14.8465      2.00000
    190     -14.8381      2.00000
    191     -14.8013      2.00000
    192     -14.7789      2.00000
    193     -14.7690      2.00000
    194     -14.7424      2.00000
    195     -14.6497      2.00000
    196     -14.6150      2.00000
    197     -14.5287      2.00000
    198     -14.4715      2.00000
    199      -6.2822      2.00000
    200      -5.3830      2.00000
    201      -5.2840      2.00000
    202      -5.2355      2.00000
    203      -5.1188      2.00000
    204      -5.0516      2.00000
    205      -5.0068      2.00000
    206      -4.9855      2.00000
    207      -4.9535      2.00000
    208      -4.9258      2.00000
    209      -4.9027      2.00000
    210      -4.8124      2.00000
    211      -4.8009      2.00000
    212      -4.7711      2.00000
    213      -4.7059      2.00000
    214      -4.6870      2.00000
    215      -4.6690      2.00000
    216      -4.6150      2.00000
    217      -4.5465      2.00000
    218      -3.5774      2.00000
    219      -3.3925      2.00000
    220      -3.3052      2.00000
    221      -3.2854      2.00000
    222      -3.1697      2.00000
    223      -3.1502      2.00000
    224      -3.1455      2.00000
    225      -3.1206      2.00000
    226      -3.0796      2.00000
    227      -3.0390      2.00000
    228      -3.0157      2.00000
    229      -2.9833      2.00000
    230      -2.9752      2.00000
    231      -2.9655      2.00000
    232      -2.9612      2.00000
    233      -2.9233      2.00000
    234      -2.8950      2.00000
    235      -2.8806      2.00000
    236      -2.8247      2.00000
    237      -2.8054      2.00000
    238      -2.8001      2.00000
    239      -2.7682      2.00000
    240      -2.7515      2.00000
    241      -2.7403      2.00000
    242      -2.7203      2.00000
    243      -2.7157      2.00000
    244      -2.7085      2.00000
    245      -2.6880      2.00000
    246      -2.6819      2.00000
    247      -2.6626      2.00000
    248      -2.6387      2.00000
    249      -2.6228      2.00000
    250      -2.5987      2.00000
    251      -2.5791      2.00000
    252      -2.5533      2.00000
    253      -2.5358      2.00000
    254      -2.5314      2.00000
    255      -2.5057      2.00000
    256      -2.4900      2.00000
    257      -2.4840      2.00000
    258      -2.4651      2.00000
    259      -2.4344      2.00000
    260      -2.4097      2.00000
    261      -2.3955      2.00000
    262      -2.3827      2.00000
    263      -2.3626      2.00000
    264      -2.3356      2.00000
    265      -2.3019      2.00000
    266      -2.2917      2.00000
    267      -2.2827      2.00000
    268      -2.2325      2.00000
    269      -2.2217      2.00000
    270      -2.2137      2.00000
    271      -2.1746      2.00000
    272      -2.1454      2.00000
    273      -2.1234      2.00000
    274      -2.0975      2.00000
    275      -2.0625      2.00000
    276      -1.9466      2.00000
    277      -1.6348      2.00000
    278      -1.3041      2.00000
    279      -1.2003      2.00000
    280      -1.1220      2.00000
    281      -1.0867      2.00000
    282      -1.0338      2.00000
    283      -0.9641      2.00000
    284      -0.9549      2.00000
    285      -0.9375      2.00000
    286      -0.8719      2.00000
    287      -0.8500      2.00000
    288      -0.8195      2.00000
    289      -0.8083      2.00000
    290      -0.7872      2.00000
    291      -0.7560      2.00000
    292      -0.7351      2.00000
    293      -0.7269      2.00000
    294      -0.7137      2.00000
    295      -0.6917      2.00000
    296      -0.6829      2.00000
    297      -0.6503      2.00000
    298      -0.6273      2.00000
    299      -0.6171      2.00000
    300      -0.6082      2.00000
    301      -0.5791      2.00000
    302      -0.5709      2.00000
    303      -0.5545      2.00000
    304      -0.5359      2.00000
    305      -0.5317      2.00000
    306      -0.4869      2.00000
    307      -0.4685      2.00000
    308      -0.4649      2.00000
    309      -0.4561      2.00000
    310      -0.4275      2.00000
    311      -0.4039      2.00000
    312      -0.3999      2.00000
    313      -0.3702      2.00000
    314      -0.3652      2.00000
    315      -0.3511      2.00000
    316      -0.3321      2.00000
    317      -0.3182      2.00000
    318      -0.3095      2.00000
    319      -0.2966      2.00000
    320      -0.2791      2.00000
    321      -0.2750      2.00000
    322      -0.2455      2.00000
    323      -0.2394      2.00000
    324      -0.2347      2.00000
    325      -0.2190      2.00000
    326      -0.2046      2.00000
    327      -0.1734      2.00000
    328      -0.1561      2.00000
    329      -0.1398      2.00000
    330      -0.1350      2.00000
    331      -0.1323      2.00000
    332      -0.1207      2.00000
    333      -0.0779      2.00000
    334      -0.0601      2.00000
    335      -0.0395      2.00000
    336      -0.0185      2.00000
    337      -0.0028      2.00000
    338       0.0033      2.00000
    339       0.0258      2.00000
    340       0.0449      2.00000
    341       0.0554      2.00000
    342       0.0740      2.00000
    343       0.0845      2.00000
    344       0.1294      2.00000
    345       0.1560      2.00000
    346       0.1738      2.00000
    347       0.1858      2.00000
    348       0.2057      2.00000
    349       0.2213      2.00000
    350       0.2387      2.00000
    351       0.2538      2.00000
    352       0.2716      2.00000
    353       0.3029      2.00000
    354       0.3260      2.00000
    355       0.3317      2.00000
    356       0.3699      2.00000
    357       0.3941      2.00000
    358       0.4165      2.00000
    359       0.4409      2.00000
    360       0.4664      2.00000
    361       0.4860      2.00000
    362       0.5106      2.00000
    363       0.5348      2.00000
    364       0.5628      2.00000
    365       0.6303      2.00000
    366       0.6760      2.00000
    367       0.6878      2.00000
    368       0.7095      2.00000
    369       0.7199      2.00000
    370       0.7626      2.00000
    371       0.8321      2.00000
    372       0.8552      2.00000
    373       0.9148      2.00000
    374       0.9617      2.00000
    375       0.9793      2.00000
    376       1.0171      2.00000
    377       1.0313      2.00000
    378       1.0514      2.00000
    379       1.0751      2.00000
    380       1.0790      2.00000
    381       1.1059      2.00000
    382       1.1161      2.00000
    383       1.1421      2.00000
    384       1.1646      2.00000
    385       1.1814      2.00000
    386       1.2065      2.00000
    387       1.2208      2.00000
    388       1.2291      2.00000
    389       1.2542      2.00000
    390       1.2615      2.00000
    391       1.2723      2.00000
    392       1.2855      2.00000
    393       1.2951      2.00000
    394       1.3194      2.00000
    395       1.3309      2.00000
    396       1.3411      2.00000
    397       1.3559      2.00000
    398       1.3864      2.00000
    399       1.3987      2.00000
    400       1.4034      2.00000
    401       1.4101      2.00000
    402       1.4208      2.00000
    403       1.4279      2.00000
    404       1.4479      2.00000
    405       1.4663      2.00000
    406       1.4727      2.00000
    407       1.4836      2.00000
    408       1.4903      2.00000
    409       1.4979      2.00000
    410       1.5086      2.00000
    411       1.5507      2.00000
    412       1.5581      2.00000
    413       1.5810      2.00000
    414       1.5889      2.00000
    415       1.5987      2.00000
    416       1.6207      2.00000
    417       1.6284      2.00000
    418       1.6679      2.00000
    419       1.6810      2.00000
    420       1.7168      2.00000
    421       1.7227      2.00000
    422       1.7294      2.00000
    423       1.7474      2.00000
    424       1.7640      2.00000
    425       1.7801      2.00000
    426       1.8019      2.00000
    427       1.8297      2.00000
    428       1.8814      2.00000
    429       1.9188      2.00000
    430       1.9421      2.00000
    431       1.9945      2.00000
    432       2.0322      2.00000
    433       7.6091      0.00000
    434       7.9443      0.00000
    435       8.0715      0.00000
    436       8.0992      0.00000
    437       8.1284      0.00000
    438       8.1805      0.00000
    439       8.3061      0.00000
    440       8.3848      0.00000
    441       8.4029      0.00000
    442       8.4298      0.00000
    443       8.4551      0.00000
    444       8.4785      0.00000
    445       8.5241      0.00000
    446       8.5834      0.00000
    447       8.6175      0.00000
    448       8.6245      0.00000
    449       8.6458      0.00000
    450       8.7084      0.00000
    451       8.7373      0.00000
    452       8.7660      0.00000
    453       8.7903      0.00000
    454       8.7938      0.00000
    455       8.8216      0.00000
    456       8.8306      0.00000
    457       8.8502      0.00000
    458       8.9012      0.00000
    459       8.9119      0.00000
    460       8.9177      0.00000
    461       8.9449      0.00000
    462       8.9577      0.00000
    463       8.9716      0.00000
    464       8.9981      0.00000
    465       9.0298      0.00000
    466       9.0422      0.00000
    467       9.0682      0.00000
    468       9.0795      0.00000
    469       9.1050      0.00000
    470       9.1252      0.00000
    471       9.1341      0.00000
    472       9.1408      0.00000
    473       9.1615      0.00000
    474       9.1844      0.00000
    475       9.1974      0.00000
    476       9.2080      0.00000
    477       9.2410      0.00000
    478       9.2457      0.00000
    479       9.2602      0.00000
    480       9.2821      0.00000
    481       9.2872      0.00000
    482       9.3064      0.00000
    483       9.3130      0.00000
    484       9.3302      0.00000
    485       9.3413      0.00000
    486       9.3581      0.00000
    487       9.3659      0.00000
    488       9.3828      0.00000
    489       9.3842      0.00000
    490       9.4126      0.00000
    491       9.4303      0.00000
    492       9.4606      0.00000
    493       9.4653      0.00000
    494       9.4773      0.00000
    495       9.5000      0.00000
    496       9.5181      0.00000
    497       9.5225      0.00000
    498       9.5474      0.00000
    499       9.5611      0.00000
    500       9.5653      0.00000
    501       9.5821      0.00000
    502       9.5885      0.00000
    503       9.6016      0.00000
    504       9.6141      0.00000
    505       9.6280      0.00000
    506       9.6401      0.00000
    507       9.6584      0.00000
    508       9.6699      0.00000
    509       9.6916      0.00000
    510       9.6963      0.00000
    511       9.7127      0.00000
    512       9.7269      0.00000
    513       9.7657      0.00000
    514       9.7938      0.00000
    515       9.8155      0.00000
    516       9.8280      0.00000
    517       9.8643      0.00000
    518       9.8778      0.00000
    519       9.9001      0.00000
    520       9.9311      0.00000
    521       9.9667      0.00000
    522       9.9974      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3875      2.00000
      2     -36.2360      2.00000
      3     -36.1946      2.00000
      4     -36.1588      2.00000
      5     -36.1543      2.00000
      6     -36.0960      2.00000
      7     -36.0626      2.00000
      8     -35.9818      2.00000
      9     -35.9686      2.00000
     10     -35.9169      2.00000
     11     -35.9158      2.00000
     12     -35.8568      2.00000
     13     -35.8491      2.00000
     14     -35.8441      2.00000
     15     -35.8113      2.00000
     16     -35.8064      2.00000
     17     -35.7575      2.00000
     18     -35.7245      2.00000
     19     -35.6872      2.00000
     20     -35.6655      2.00000
     21     -35.6580      2.00000
     22     -35.5780      2.00000
     23     -35.5702      2.00000
     24     -35.5626      2.00000
     25     -35.5054      2.00000
     26     -35.5027      2.00000
     27     -35.4949      2.00000
     28     -35.4625      2.00000
     29     -35.4413      2.00000
     30     -35.4382      2.00000
     31     -18.6649      2.00000
     32     -18.5891      2.00000
     33     -18.5649      2.00000
     34     -18.4203      2.00000
     35     -18.3320      2.00000
     36     -18.3252      2.00000
     37     -18.2734      2.00000
     38     -18.2545      2.00000
     39     -18.2178      2.00000
     40     -18.1861      2.00000
     41     -18.1570      2.00000
     42     -18.0881      2.00000
     43     -18.0726      2.00000
     44     -18.0518      2.00000
     45     -18.0241      2.00000
     46     -18.0059      2.00000
     47     -17.9809      2.00000
     48     -17.9251      2.00000
     49     -17.8613      2.00000
     50     -17.6382      2.00000
     51     -17.5444      2.00000
     52     -17.5178      2.00000
     53     -17.5091      2.00000
     54     -17.5001      2.00000
     55     -17.4578      2.00000
     56     -17.3884      2.00000
     57     -17.3744      2.00000
     58     -17.3498      2.00000
     59     -17.3295      2.00000
     60     -17.3238      2.00000
     61     -17.3034      2.00000
     62     -17.2977      2.00000
     63     -17.2807      2.00000
     64     -17.2760      2.00000
     65     -17.2388      2.00000
     66     -17.2234      2.00000
     67     -17.2035      2.00000
     68     -17.1994      2.00000
     69     -17.1907      2.00000
     70     -17.1750      2.00000
     71     -17.1527      2.00000
     72     -17.1339      2.00000
     73     -17.1304      2.00000
     74     -17.1225      2.00000
     75     -17.1028      2.00000
     76     -17.0944      2.00000
     77     -17.0882      2.00000
     78     -17.0751      2.00000
     79     -17.0616      2.00000
     80     -17.0515      2.00000
     81     -17.0487      2.00000
     82     -17.0423      2.00000
     83     -17.0262      2.00000
     84     -17.0133      2.00000
     85     -17.0004      2.00000
     86     -16.9918      2.00000
     87     -16.9792      2.00000
     88     -16.9753      2.00000
     89     -16.9623      2.00000
     90     -16.9594      2.00000
     91     -16.9561      2.00000
     92     -16.9417      2.00000
     93     -16.9323      2.00000
     94     -16.9231      2.00000
     95     -16.8959      2.00000
     96     -16.8885      2.00000
     97     -16.8855      2.00000
     98     -16.8775      2.00000
     99     -16.8678      2.00000
    100     -16.8599      2.00000
    101     -16.8412      2.00000
    102     -16.8398      2.00000
    103     -16.8315      2.00000
    104     -16.8217      2.00000
    105     -16.8090      2.00000
    106     -16.8034      2.00000
    107     -16.7870      2.00000
    108     -16.7724      2.00000
    109     -16.7626      2.00000
    110     -16.7544      2.00000
    111     -16.7470      2.00000
    112     -16.7419      2.00000
    113     -16.7242      2.00000
    114     -16.7176      2.00000
    115     -16.7124      2.00000
    116     -16.7086      2.00000
    117     -16.7015      2.00000
    118     -16.6836      2.00000
    119     -16.6682      2.00000
    120     -16.6405      2.00000
    121     -16.6389      2.00000
    122     -16.6262      2.00000
    123     -16.6126      2.00000
    124     -16.6026      2.00000
    125     -16.5951      2.00000
    126     -16.5865      2.00000
    127     -16.5822      2.00000
    128     -16.5692      2.00000
    129     -16.5514      2.00000
    130     -16.5494      2.00000
    131     -16.5382      2.00000
    132     -16.5080      2.00000
    133     -16.4808      2.00000
    134     -16.4616      2.00000
    135     -16.4453      2.00000
    136     -16.4113      2.00000
    137     -16.3975      2.00000
    138     -16.3778      2.00000
    139     -16.3520      2.00000
    140     -15.7744      2.00000
    141     -15.6939      2.00000
    142     -15.6678      2.00000
    143     -15.6240      2.00000
    144     -15.5664      2.00000
    145     -15.5148      2.00000
    146     -15.5075      2.00000
    147     -15.4764      2.00000
    148     -15.4547      2.00000
    149     -15.4374      2.00000
    150     -15.4084      2.00000
    151     -15.3773      2.00000
    152     -15.3524      2.00000
    153     -15.3454      2.00000
    154     -15.3356      2.00000
    155     -15.3285      2.00000
    156     -15.3169      2.00000
    157     -15.2898      2.00000
    158     -15.2615      2.00000
    159     -15.2494      2.00000
    160     -15.2294      2.00000
    161     -15.2214      2.00000
    162     -15.2072      2.00000
    163     -15.1928      2.00000
    164     -15.1901      2.00000
    165     -15.1871      2.00000
    166     -15.1611      2.00000
    167     -15.1488      2.00000
    168     -15.1438      2.00000
    169     -15.1278      2.00000
    170     -15.1185      2.00000
    171     -15.0923      2.00000
    172     -15.0827      2.00000
    173     -15.0644      2.00000
    174     -15.0560      2.00000
    175     -15.0530      2.00000
    176     -15.0511      2.00000
    177     -15.0172      2.00000
    178     -15.0115      2.00000
    179     -15.0052      2.00000
    180     -14.9775      2.00000
    181     -14.9639      2.00000
    182     -14.9462      2.00000
    183     -14.9317      2.00000
    184     -14.9244      2.00000
    185     -14.8983      2.00000
    186     -14.8959      2.00000
    187     -14.8807      2.00000
    188     -14.8640      2.00000
    189     -14.8420      2.00000
    190     -14.8376      2.00000
    191     -14.8028      2.00000
    192     -14.7774      2.00000
    193     -14.7701      2.00000
    194     -14.7432      2.00000
    195     -14.6490      2.00000
    196     -14.6147      2.00000
    197     -14.5285      2.00000
    198     -14.4715      2.00000
    199      -6.2774      2.00000
    200      -5.4058      2.00000
    201      -5.2904      2.00000
    202      -5.1976      2.00000
    203      -5.1296      2.00000
    204      -5.0523      2.00000
    205      -5.0016      2.00000
    206      -4.9931      2.00000
    207      -4.9556      2.00000
    208      -4.9244      2.00000
    209      -4.8996      2.00000
    210      -4.8143      2.00000
    211      -4.7957      2.00000
    212      -4.7792      2.00000
    213      -4.7085      2.00000
    214      -4.6879      2.00000
    215      -4.6642      2.00000
    216      -4.6130      2.00000
    217      -4.5460      2.00000
    218      -3.5574      2.00000
    219      -3.3786      2.00000
    220      -3.3050      2.00000
    221      -3.2630      2.00000
    222      -3.1684      2.00000
    223      -3.1462      2.00000
    224      -3.1190      2.00000
    225      -3.0991      2.00000
    226      -3.0704      2.00000
    227      -3.0487      2.00000
    228      -3.0385      2.00000
    229      -3.0078      2.00000
    230      -2.9771      2.00000
    231      -2.9733      2.00000
    232      -2.9392      2.00000
    233      -2.9321      2.00000
    234      -2.8827      2.00000
    235      -2.8553      2.00000
    236      -2.8254      2.00000
    237      -2.8079      2.00000
    238      -2.7749      2.00000
    239      -2.7641      2.00000
    240      -2.7531      2.00000
    241      -2.7456      2.00000
    242      -2.7328      2.00000
    243      -2.7249      2.00000
    244      -2.7018      2.00000
    245      -2.6875      2.00000
    246      -2.6744      2.00000
    247      -2.6501      2.00000
    248      -2.6398      2.00000
    249      -2.6200      2.00000
    250      -2.6045      2.00000
    251      -2.5930      2.00000
    252      -2.5771      2.00000
    253      -2.5526      2.00000
    254      -2.5376      2.00000
    255      -2.5255      2.00000
    256      -2.5112      2.00000
    257      -2.4871      2.00000
    258      -2.4526      2.00000
    259      -2.4378      2.00000
    260      -2.4236      2.00000
    261      -2.4011      2.00000
    262      -2.3877      2.00000
    263      -2.3601      2.00000
    264      -2.3566      2.00000
    265      -2.3321      2.00000
    266      -2.2890      2.00000
    267      -2.2759      2.00000
    268      -2.2385      2.00000
    269      -2.2184      2.00000
    270      -2.2129      2.00000
    271      -2.1790      2.00000
    272      -2.1455      2.00000
    273      -2.1260      2.00000
    274      -2.0944      2.00000
    275      -2.0574      2.00000
    276      -1.9482      2.00000
    277      -1.6347      2.00000
    278      -1.4011      2.00000
    279      -1.2093      2.00000
    280      -1.1056      2.00000
    281      -1.0548      2.00000
    282      -1.0020      2.00000
    283      -0.9908      2.00000
    284      -0.9484      2.00000
    285      -0.9238      2.00000
    286      -0.8602      2.00000
    287      -0.8589      2.00000
    288      -0.8150      2.00000
    289      -0.7995      2.00000
    290      -0.7734      2.00000
    291      -0.7538      2.00000
    292      -0.7367      2.00000
    293      -0.7293      2.00000
    294      -0.7023      2.00000
    295      -0.6954      2.00000
    296      -0.6789      2.00000
    297      -0.6505      2.00000
    298      -0.6432      2.00000
    299      -0.6266      2.00000
    300      -0.6082      2.00000
    301      -0.6045      2.00000
    302      -0.5752      2.00000
    303      -0.5571      2.00000
    304      -0.5384      2.00000
    305      -0.5128      2.00000
    306      -0.4932      2.00000
    307      -0.4668      2.00000
    308      -0.4566      2.00000
    309      -0.4437      2.00000
    310      -0.4420      2.00000
    311      -0.4008      2.00000
    312      -0.3906      2.00000
    313      -0.3670      2.00000
    314      -0.3499      2.00000
    315      -0.3443      2.00000
    316      -0.3285      2.00000
    317      -0.3179      2.00000
    318      -0.3107      2.00000
    319      -0.2948      2.00000
    320      -0.2831      2.00000
    321      -0.2663      2.00000
    322      -0.2476      2.00000
    323      -0.2325      2.00000
    324      -0.2215      2.00000
    325      -0.2193      2.00000
    326      -0.1974      2.00000
    327      -0.1785      2.00000
    328      -0.1650      2.00000
    329      -0.1420      2.00000
    330      -0.1322      2.00000
    331      -0.1224      2.00000
    332      -0.1046      2.00000
    333      -0.0831      2.00000
    334      -0.0723      2.00000
    335      -0.0431      2.00000
    336      -0.0191      2.00000
    337      -0.0079      2.00000
    338       0.0037      2.00000
    339       0.0388      2.00000
    340       0.0549      2.00000
    341       0.0587      2.00000
    342       0.0866      2.00000
    343       0.0975      2.00000
    344       0.1153      2.00000
    345       0.1487      2.00000
    346       0.1837      2.00000
    347       0.1874      2.00000
    348       0.2057      2.00000
    349       0.2182      2.00000
    350       0.2374      2.00000
    351       0.2465      2.00000
    352       0.2740      2.00000
    353       0.3001      2.00000
    354       0.3274      2.00000
    355       0.3327      2.00000
    356       0.3737      2.00000
    357       0.3975      2.00000
    358       0.4169      2.00000
    359       0.4392      2.00000
    360       0.4689      2.00000
    361       0.4848      2.00000
    362       0.5130      2.00000
    363       0.5355      2.00000
    364       0.5610      2.00000
    365       0.6293      2.00000
    366       0.6709      2.00000
    367       0.6926      2.00000
    368       0.7004      2.00000
    369       0.7141      2.00000
    370       0.8024      2.00000
    371       0.8495      2.00000
    372       0.8816      2.00000
    373       0.9162      2.00000
    374       0.9263      2.00000
    375       0.9562      2.00000
    376       1.0094      2.00000
    377       1.0423      2.00000
    378       1.0653      2.00000
    379       1.0759      2.00000
    380       1.0858      2.00000
    381       1.0951      2.00000
    382       1.1126      2.00000
    383       1.1236      2.00000
    384       1.1506      2.00000
    385       1.1955      2.00000
    386       1.2046      2.00000
    387       1.2226      2.00000
    388       1.2282      2.00000
    389       1.2434      2.00000
    390       1.2605      2.00000
    391       1.2678      2.00000
    392       1.2876      2.00000
    393       1.3060      2.00000
    394       1.3199      2.00000
    395       1.3296      2.00000
    396       1.3328      2.00000
    397       1.3427      2.00000
    398       1.3700      2.00000
    399       1.3874      2.00000
    400       1.4041      2.00000
    401       1.4061      2.00000
    402       1.4115      2.00000
    403       1.4338      2.00000
    404       1.4464      2.00000
    405       1.4694      2.00000
    406       1.4796      2.00000
    407       1.4847      2.00000
    408       1.4952      2.00000
    409       1.5088      2.00000
    410       1.5162      2.00000
    411       1.5610      2.00000
    412       1.5629      2.00000
    413       1.5826      2.00000
    414       1.5914      2.00000
    415       1.5988      2.00000
    416       1.6188      2.00000
    417       1.6340      2.00000
    418       1.6497      2.00000
    419       1.6817      2.00000
    420       1.7126      2.00000
    421       1.7141      2.00000
    422       1.7294      2.00000
    423       1.7504      2.00000
    424       1.7655      2.00000
    425       1.7820      2.00000
    426       1.7997      2.00000
    427       1.8260      2.00000
    428       1.8838      2.00000
    429       1.9225      2.00000
    430       1.9419      2.00000
    431       1.9939      2.00000
    432       2.0299      2.00000
    433       7.5385      0.00000
    434       7.9473      0.00000
    435       8.0413      0.00000
    436       8.0931      0.00000
    437       8.1327      0.00000
    438       8.1618      0.00000
    439       8.3286      0.00000
    440       8.3453      0.00000
    441       8.4008      0.00000
    442       8.4367      0.00000
    443       8.4901      0.00000
    444       8.5183      0.00000
    445       8.5426      0.00000
    446       8.5739      0.00000
    447       8.6322      0.00000
    448       8.6488      0.00000
    449       8.6524      0.00000
    450       8.6908      0.00000
    451       8.7427      0.00000
    452       8.7459      0.00000
    453       8.7634      0.00000
    454       8.8028      0.00000
    455       8.8213      0.00000
    456       8.8334      0.00000
    457       8.8513      0.00000
    458       8.8779      0.00000
    459       8.9050      0.00000
    460       8.9314      0.00000
    461       8.9507      0.00000
    462       8.9791      0.00000
    463       8.9884      0.00000
    464       9.0064      0.00000
    465       9.0240      0.00000
    466       9.0459      0.00000
    467       9.0592      0.00000
    468       9.1009      0.00000
    469       9.1028      0.00000
    470       9.1226      0.00000
    471       9.1496      0.00000
    472       9.1569      0.00000
    473       9.1754      0.00000
    474       9.1819      0.00000
    475       9.2012      0.00000
    476       9.2244      0.00000
    477       9.2283      0.00000
    478       9.2390      0.00000
    479       9.2680      0.00000
    480       9.2788      0.00000
    481       9.2996      0.00000
    482       9.3035      0.00000
    483       9.3109      0.00000
    484       9.3309      0.00000
    485       9.3378      0.00000
    486       9.3600      0.00000
    487       9.3746      0.00000
    488       9.3853      0.00000
    489       9.4052      0.00000
    490       9.4252      0.00000
    491       9.4278      0.00000
    492       9.4444      0.00000
    493       9.4611      0.00000
    494       9.4773      0.00000
    495       9.4894      0.00000
    496       9.5146      0.00000
    497       9.5367      0.00000
    498       9.5444      0.00000
    499       9.5604      0.00000
    500       9.5729      0.00000
    501       9.5802      0.00000
    502       9.5880      0.00000
    503       9.6083      0.00000
    504       9.6296      0.00000
    505       9.6370      0.00000
    506       9.6542      0.00000
    507       9.6741      0.00000
    508       9.6915      0.00000
    509       9.7052      0.00000
    510       9.7228      0.00000
    511       9.7344      0.00000
    512       9.7562      0.00000
    513       9.7695      0.00000
    514       9.7826      0.00000
    515       9.8089      0.00000
    516       9.8343      0.00000
    517       9.8559      0.00000
    518       9.9018      0.00000
    519       9.9391      0.00000
    520       9.9736      0.00000
    521       9.9941      0.00000
    522      10.0417      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.591  -0.053  -0.035  10.337   0.070
 -0.043   0.054   0.020  -0.053  -8.543  -0.026   0.070  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.148   0.047   0.036
  0.083  -0.105  -0.035  10.337   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.273   0.036  -0.095 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.038   0.110   0.072
  0.522   0.138  -0.082   0.233   0.152  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.037  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.038  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.09: real time    0.09
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16959.90890-16748.99023-15821.70393    24.76448     9.85590     0.14749
  Hartree  5552.95494  5649.73159  6121.83598     9.10354    15.40698     4.89442
  E(xc)   -4053.96093 -4053.18209 -4048.92598     0.21196     0.08296    -0.00351
  Local   -1870.68738 -2152.26548 -3508.89123   -24.26622   -31.24322    -7.45522
  n-local -2182.92836 -2181.55966 -2199.66518     0.85004     0.15979     0.39182
  augment  1164.27928  1162.66494  1165.98995    -0.75741     0.43110     0.10140
  Kinetic 15137.90191 15108.61452 15077.74547   -13.99582     5.52294     1.85343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.44596   -51.08293   -49.71143    -4.08944     0.21645    -0.07016
  in kB     -47.37400   -49.95262   -48.61146    -3.99895     0.21166    -0.06861
  external pressure =      -48.65 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.940E+02 0.410E+01 0.101E+03   -.112E+03 0.539E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   0.345E-03 -.225E-03 0.456E-03
   0.995E+02 0.409E+01 0.105E+03   -.119E+03 0.340E+01 -.132E+03   0.193E+02 -.749E+01 0.269E+02   -.675E-03 -.452E-04 -.108E-02
   0.105E+03 0.817E+01 0.907E+02   -.122E+03 0.161E+01 -.117E+03   0.170E+02 -.978E+01 0.263E+02   0.348E-03 -.147E-03 0.851E-03
   -.895E+02 0.235E+01 -.974E+02   0.106E+03 -.134E+02 0.124E+03   -.161E+02 0.110E+02 -.266E+02   0.122E-03 0.110E-04 -.236E-04
   -.109E+03 -.629E+01 -.110E+03   0.126E+03 -.256E+01 0.138E+03   -.174E+02 0.885E+01 -.283E+02   -.101E-02 0.204E-03 -.734E-03
   -.874E+02 -.141E+01 -.101E+03   0.104E+03 -.913E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.760E-04 -.132E-03 0.655E-04
   -.509E+02 0.790E+02 0.100E+03   0.515E+02 -.989E+02 -.127E+03   -.630E+00 0.199E+02 0.267E+02   0.172E-03 0.443E-03 0.509E-03
   -.630E+02 0.838E+02 0.102E+03   0.660E+02 -.105E+03 -.129E+03   -.297E+01 0.208E+02 0.268E+02   0.246E-03 -.309E-03 -.876E-03
   -.673E+02 0.904E+02 0.824E+02   0.674E+02 -.111E+03 -.107E+03   -.170E-01 0.207E+02 0.248E+02   -.260E-03 0.653E-03 0.149E-02
   0.444E+02 -.767E+02 -.915E+02   -.427E+02 0.962E+02 0.118E+03   -.167E+01 -.195E+02 -.261E+02   0.206E-03 0.163E-03 0.595E-04
   0.694E+02 -.919E+02 -.108E+03   -.720E+02 0.113E+03 0.136E+03   0.264E+01 -.207E+02 -.274E+02   0.289E-03 -.514E-03 -.116E-03
   0.454E+02 -.760E+02 -.100E+03   -.446E+02 0.958E+02 0.128E+03   -.773E+00 -.198E+02 -.274E+02   0.197E-03 0.579E-04 -.227E-04
   -.426E+02 -.833E+02 0.100E+03   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.437E-03 -.383E-04 0.521E-03
   -.420E+02 -.895E+02 0.101E+03   0.592E+02 0.101E+03 -.128E+03   -.172E+02 -.118E+02 0.269E+02   0.128E-03 0.349E-03 -.587E-03
   -.504E+02 -.932E+02 0.986E+02   0.678E+02 0.104E+03 -.124E+03   -.175E+02 -.103E+02 0.252E+02   -.551E-03 -.261E-03 0.156E-02
   0.432E+02 0.745E+02 -.102E+03   -.606E+02 -.828E+02 0.129E+03   0.174E+02 0.833E+01 -.268E+02   -.605E-04 0.205E-03 0.122E-03
   0.567E+02 0.809E+02 -.118E+03   -.726E+02 -.923E+02 0.144E+03   0.160E+02 0.114E+02 -.254E+02   0.125E-02 0.101E-02 -.183E-02
   0.420E+02 0.775E+02 -.101E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.955E+01 -.275E+02   -.215E-03 -.340E-04 0.212E-03
   -.935E+02 -.388E+01 0.101E+03   0.111E+03 -.546E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.140E-04 -.311E-04 0.488E-03
   -.935E+02 0.570E+01 0.974E+02   0.111E+03 -.153E+02 -.125E+03   -.178E+02 0.956E+01 0.280E+02   -.927E-03 0.166E-04 -.460E-03
   -.917E+02 -.141E+01 0.102E+03   0.109E+03 -.822E+01 -.128E+03   -.174E+02 0.964E+01 0.263E+02   -.275E-05 -.168E-03 0.488E-03
   0.876E+02 -.766E+00 -.101E+03   -.104E+03 0.114E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.273E-03 -.186E-03 -.105E-03
   0.860E+02 -.209E+01 -.928E+02   -.101E+03 0.137E+02 0.120E+03   0.151E+02 -.116E+02 -.270E+02   0.134E-03 0.295E-03 -.435E-03
   0.878E+02 0.184E+01 -.988E+02   -.105E+03 0.861E+01 0.127E+03   0.173E+02 -.104E+02 -.279E+02   -.169E-04 -.599E-04 0.851E-03
   0.523E+02 -.783E+02 0.102E+03   -.530E+02 0.983E+02 -.129E+03   0.629E+00 -.200E+02 0.273E+02   0.286E-03 0.802E-04 0.262E-03
   0.542E+02 -.764E+02 0.940E+02   -.548E+02 0.959E+02 -.122E+03   0.610E+00 -.195E+02 0.284E+02   0.377E-03 -.530E-03 -.102E-02
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.965E+02 -.132E+03   0.118E+00 -.195E+02 0.266E+02   0.225E-03 0.314E-05 0.557E-03
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.945E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   0.190E-03 0.425E-03 -.112E-03
   -.512E+02 0.777E+02 -.845E+02   0.492E+02 -.968E+02 0.111E+03   0.200E+01 0.191E+02 -.261E+02   -.559E-03 -.600E-04 -.585E-03
   -.461E+02 0.707E+02 -.987E+02   0.455E+02 -.901E+02 0.127E+03   0.542E+00 0.194E+02 -.284E+02   0.919E-04 0.651E-03 0.402E-04
   0.401E+02 0.826E+02 0.102E+03   -.569E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   -.153E-03 0.220E-04 0.381E-03
   0.519E+02 0.587E+02 0.930E+02   -.695E+02 -.639E+02 -.122E+03   0.177E+02 0.528E+01 0.287E+02   0.131E-02 0.171E-02 0.466E-05
   0.430E+02 0.784E+02 0.106E+03   -.599E+02 -.880E+02 -.132E+03   0.169E+02 0.961E+01 0.265E+02   -.252E-03 0.862E-04 0.167E-03
   -.429E+02 -.756E+02 -.102E+03   0.604E+02 0.843E+02 0.129E+03   -.175E+02 -.868E+01 -.271E+02   -.439E-03 -.361E-04 -.155E-03
   -.465E+02 -.677E+02 -.107E+03   0.633E+02 0.753E+02 0.133E+03   -.168E+02 -.760E+01 -.263E+02   0.337E-03 0.115E-02 -.844E-03
   -.402E+02 -.746E+02 -.979E+02   0.577E+02 0.828E+02 0.126E+03   -.175E+02 -.816E+01 -.283E+02   -.610E-03 -.421E-03 0.186E-03
   -.650E+02 -.238E+02 0.666E+00   0.908E+02 0.429E+02 -.611E+00   -.258E+02 -.191E+02 -.547E-01   -.407E-03 -.396E-03 0.141E-03
   -.666E+02 -.244E+02 0.171E+01   0.923E+02 0.444E+02 -.138E+01   -.257E+02 -.200E+02 -.330E+00   0.258E-03 0.869E-03 -.102E-02
   -.735E+02 -.205E+02 0.106E+02   0.996E+02 0.388E+02 -.111E+02   -.261E+02 -.183E+02 0.575E+00   -.669E-03 -.569E-03 0.971E-03
   0.666E+02 0.234E+02 0.162E+01   -.925E+02 -.421E+02 -.161E+01   0.260E+02 0.187E+02 -.138E-01   0.960E-04 0.977E-04 0.354E-03
   0.773E+02 0.173E+02 -.226E+01   -.101E+03 -.390E+02 0.204E+01   0.237E+02 0.216E+02 0.216E+00   0.119E-03 0.358E-03 -.652E-03
   0.618E+02 0.237E+02 -.445E+00   -.875E+02 -.429E+02 0.822E+00   0.257E+02 0.192E+02 -.376E+00   0.949E-04 -.124E-05 0.261E-03
   0.521E+02 -.415E+02 -.115E+01   -.816E+02 0.542E+02 0.127E+01   0.295E+02 -.127E+02 -.113E+00   0.679E-03 -.222E-03 0.172E-03
   0.529E+02 -.413E+02 0.141E+01   -.826E+02 0.540E+02 -.178E+01   0.297E+02 -.127E+02 0.365E+00   0.464E-04 0.362E-03 -.108E-02
   0.517E+02 -.420E+02 0.944E+00   -.808E+02 0.555E+02 -.185E+00   0.291E+02 -.136E+02 -.758E+00   0.912E-03 -.283E-03 0.108E-02
   -.513E+02 0.440E+02 0.574E+00   0.805E+02 -.568E+02 -.103E+01   -.292E+02 0.128E+02 0.455E+00   0.207E-03 -.822E-05 0.452E-03
   -.571E+02 0.233E+02 -.710E+01   0.875E+02 -.351E+02 0.704E+01   -.304E+02 0.118E+02 0.601E-01   -.125E-02 0.750E-03 -.821E-03
   -.518E+02 0.438E+02 0.178E+01   0.813E+02 -.565E+02 -.170E+01   -.295E+02 0.127E+02 -.804E-01   0.287E-03 -.780E-04 0.184E-03
   0.108E+02 0.667E+02 -.229E-01   -.704E+01 -.985E+02 0.123E+00   -.377E+01 0.319E+02 -.995E-01   -.204E-04 0.756E-03 0.104E-03
   -.288E+01 0.676E+02 -.682E+01   0.791E+01 -.999E+02 0.774E+01   -.503E+01 0.323E+02 -.921E+00   0.207E-03 -.521E-03 -.995E-03
   0.174E+02 0.701E+02 -.237E+01   -.142E+02 -.102E+03 0.325E+01   -.323E+01 0.317E+02 -.885E+00   -.990E-04 0.263E-03 0.103E-02
   -.965E+01 -.679E+02 -.140E+01   0.602E+01 0.998E+02 0.148E+01   0.363E+01 -.319E+02 -.812E-01   0.970E-04 0.234E-03 0.445E-03
   0.138E+02 -.560E+02 -.300E+01   -.210E+02 0.872E+02 0.276E+01   0.715E+01 -.312E+02 0.247E+00   0.942E-04 -.918E-03 -.641E-03
   -.963E+01 -.667E+02 0.319E+01   0.578E+01 0.985E+02 -.318E+01   0.385E+01 -.319E+02 -.563E-02   -.948E-04 0.808E-04 0.243E-03
   -.858E+02 0.132E+02 0.221E+01   0.114E+03 0.165E+01 -.286E+01   -.285E+02 -.148E+02 0.648E+00   -.448E-03 -.343E-03 0.893E-04
   -.798E+02 0.930E+01 0.155E+02   0.107E+03 0.626E+01 -.184E+02   -.277E+02 -.156E+02 0.287E+01   0.721E-03 0.371E-03 -.114E-02
   -.876E+02 0.137E+02 -.293E+01   0.116E+03 0.115E+01 0.308E+01   -.289E+02 -.148E+02 -.153E+00   -.461E-04 -.155E-03 0.823E-03
   0.844E+02 -.134E+02 0.240E+01   -.113E+03 -.144E+01 -.320E+01   0.285E+02 0.149E+02 0.804E+00   0.178E-03 0.417E-04 0.436E-03
   0.694E+02 0.787E+01 0.338E+01   -.959E+02 -.246E+02 -.402E+01   0.265E+02 0.167E+02 0.644E+00   0.722E-03 0.522E-03 -.257E-03
   0.853E+02 -.126E+02 0.665E+01   -.114E+03 -.224E+01 -.738E+01   0.283E+02 0.149E+02 0.729E+00   -.264E-04 -.117E-03 0.180E-03
   0.319E+02 -.811E+02 0.380E+01   -.589E+02 0.983E+02 -.465E+01   0.270E+02 -.172E+02 0.846E+00   0.687E-03 -.206E-03 0.109E-03
   0.397E+02 -.765E+02 0.720E+01   -.673E+02 0.931E+02 -.945E+01   0.276E+02 -.167E+02 0.224E+01   -.576E-03 0.524E-03 -.108E-02
   0.318E+02 -.851E+02 0.525E+01   -.591E+02 0.103E+03 -.597E+01   0.273E+02 -.177E+02 0.724E+00   0.940E-03 -.362E-03 0.785E-03
   -.348E+02 0.828E+02 0.188E+01   0.620E+02 -.100E+03 -.249E+01   -.272E+02 0.176E+02 0.609E+00   0.213E-03 0.238E-04 0.315E-03
   -.558E+02 0.544E+02 -.169E+02   0.840E+02 -.680E+02 0.184E+02   -.282E+02 0.136E+02 -.148E+01   -.181E-03 0.671E-04 -.138E-03
   -.317E+02 0.804E+02 0.306E+01   0.587E+02 -.977E+02 -.322E+01   -.270E+02 0.173E+02 0.152E+00   0.111E-03 0.126E-03 0.160E-03
   0.554E+02 0.674E+02 0.226E+01   -.568E+02 -.995E+02 -.305E+01   0.141E+01 0.321E+02 0.797E+00   -.152E-03 0.802E-03 0.138E-03
   0.575E+02 0.671E+02 0.105E+02   -.594E+02 -.991E+02 -.121E+02   0.190E+01 0.319E+02 0.156E+01   0.141E-03 0.519E-03 -.754E-03
   0.625E+02 0.678E+02 0.904E+01   -.646E+02 -.999E+02 -.102E+02   0.210E+01 0.321E+02 0.119E+01   -.222E-03 0.974E-03 0.644E-03
   -.546E+02 -.672E+02 0.323E+01   0.561E+02 0.992E+02 -.433E+01   -.145E+01 -.320E+02 0.111E+01   -.189E-04 0.249E-03 0.404E-03
   -.450E+02 -.648E+02 -.280E+02   0.457E+02 0.965E+02 0.337E+02   -.736E+00 -.317E+02 -.572E+01   0.118E-04 -.164E-02 -.657E-04
   -.533E+02 -.676E+02 0.205E+01   0.547E+02 0.996E+02 -.204E+01   -.136E+01 -.320E+02 -.623E-02   -.141E-03 0.379E-03 0.209E-03
   -.550E-01 0.135E+00 0.302E+02   0.307E-01 0.350E-02 -.631E+02   0.248E-01 -.138E+00 0.329E+02   0.392E-05 0.653E-04 0.224E-03
   -.156E+02 -.333E+02 0.267E+02   0.265E+02 0.573E+02 -.465E+02   -.109E+02 -.240E+02 0.198E+02   -.947E-03 -.197E-02 0.184E-02
   0.109E+00 0.217E+01 0.508E+02   -.480E+00 -.254E+01 -.833E+02   0.370E+00 0.368E+00 0.325E+02   -.144E-04 -.431E-04 0.136E-02
   0.145E-01 -.217E+01 0.235E+02   0.336E+00 0.309E+01 -.564E+02   -.349E+00 -.918E+00 0.329E+02   0.776E-06 0.601E-04 -.309E-04
   0.361E+02 0.822E+02 -.473E+02   -.479E+02 -.112E+03 0.634E+02   0.118E+02 0.301E+02 -.162E+02   -.659E-03 -.155E-02 -.271E-02
   0.426E-01 0.287E+00 0.305E+02   -.267E+00 -.486E+00 -.633E+02   0.225E+00 0.199E+00 0.328E+02   0.162E-04 0.173E-04 0.233E-03
   0.107E+03 0.459E+02 0.304E+01   -.105E+03 -.467E+02 -.303E+01   -.195E+01 0.807E+00 -.136E-01   -.228E-03 0.767E-04 0.202E-03
   0.111E+03 0.561E+02 0.106E+02   -.109E+03 -.558E+02 -.108E+02   -.250E+01 -.356E+00 0.184E+00   0.191E-03 0.649E-03 -.204E-02
   0.115E+03 0.363E+02 0.421E+02   -.113E+03 -.376E+02 -.406E+02   -.189E+01 0.126E+01 -.159E+01   0.911E-04 0.416E-03 0.209E-02
   -.105E+03 -.443E+02 -.388E+01   0.103E+03 0.451E+02 0.350E+01   0.190E+01 -.841E+00 0.373E+00   -.253E-03 -.234E-04 0.508E-03
   -.127E+03 -.689E+02 -.584E+01   0.124E+03 0.679E+02 0.674E+01   0.323E+01 0.991E+00 -.894E+00   -.217E-03 -.528E-03 -.169E-02
   -.107E+03 -.482E+02 0.116E+02   0.105E+03 0.489E+02 -.111E+02   0.201E+01 -.731E+00 -.452E+00   -.233E-03 0.687E-04 0.517E-03
   -.964E+02 0.703E+02 0.308E+01   0.961E+02 -.682E+02 -.307E+01   0.327E+00 -.210E+01 -.499E-02   -.149E-04 -.239E-03 0.210E-03
   -.997E+02 0.657E+02 -.620E+00   0.988E+02 -.637E+02 -.184E+00   0.954E+00 -.202E+01 0.809E+00   -.208E-03 -.640E-03 -.163E-02
   -.103E+03 0.726E+02 0.288E+02   0.103E+03 -.706E+02 -.278E+02   0.251E-01 -.202E+01 -.953E+00   -.305E-03 -.118E-03 0.165E-02
   0.936E+02 -.748E+02 -.341E+01   -.933E+02 0.727E+02 0.301E+01   -.282E+00 0.215E+01 0.401E+00   -.972E-04 -.130E-03 0.420E-03
   0.108E+03 -.429E+02 -.162E+02   -.106E+03 0.410E+02 0.163E+02   -.213E+01 0.195E+01 -.450E-01   0.997E-03 -.160E-03 -.112E-02
   0.929E+02 -.691E+02 0.122E+02   -.925E+02 0.670E+02 -.118E+02   -.345E+00 0.208E+01 -.451E+00   0.734E-04 -.182E-03 0.402E-03
   -.106E+02 -.118E+03 0.393E+01   0.895E+01 0.116E+03 -.391E+01   0.161E+01 0.132E+01 -.218E-01   0.751E-04 0.416E-04 0.229E-03
   0.136E+02 -.116E+03 -.749E+01   -.141E+02 0.114E+03 0.662E+01   0.593E+00 0.205E+01 0.877E+00   -.439E-03 -.316E-03 -.140E-02
   -.140E+02 -.125E+03 0.313E+02   0.122E+02 0.123E+03 -.305E+02   0.182E+01 0.120E+01 -.777E+00   0.334E-03 -.220E-03 0.160E-02
   0.108E+02 0.118E+03 -.561E+01   -.910E+01 -.116E+03 0.518E+01   -.166E+01 -.138E+01 0.428E+00   0.132E-03 0.331E-04 0.356E-03
   -.537E+02 0.106E+03 -.998E+01   0.526E+02 -.103E+03 0.104E+02   0.105E+01 -.255E+01 -.380E+00   -.798E-03 0.763E-03 -.111E-02
   0.119E+02 0.116E+03 0.121E+02   -.103E+02 -.114E+03 -.116E+02   -.160E+01 -.138E+01 -.488E+00   0.155E-03 0.123E-03 0.483E-03
   -.723E+01 0.278E+01 -.589E+02   0.728E+01 -.280E+01 0.586E+02   -.552E-01 0.142E-01 0.325E+00   0.397E-04 -.869E-04 -.440E-03
   0.251E+01 0.178E+02 -.437E+02   -.223E+01 -.178E+02 0.442E+02   -.285E+00 -.337E-01 -.516E+00   0.232E-04 -.557E-04 0.654E-03
   0.223E+00 0.214E+01 -.485E+02   -.181E+00 -.210E+01 0.488E+02   -.422E-01 -.456E-01 -.308E+00   0.184E-04 -.657E-04 -.358E-04
   0.109E+02 0.517E+01 0.436E+02   -.107E+02 -.496E+01 -.442E+02   -.131E+00 -.201E+00 0.617E+00   0.860E-04 -.113E-03 -.513E-03
   0.937E+01 -.128E+02 0.552E+02   -.961E+01 0.128E+02 -.544E+02   0.232E+00 0.633E-01 -.772E+00   0.349E-05 0.442E-04 0.833E-03
   0.920E+00 -.331E+00 0.554E+02   -.884E+00 0.313E+00 -.554E+02   -.359E-01 0.185E-01 -.150E-01   -.262E-04 -.762E-04 0.817E-04
   0.279E+01 -.558E+00 -.619E+02   -.272E+01 0.524E+00 0.617E+02   -.638E-01 0.344E-01 0.292E+00   -.591E-04 -.804E-04 0.571E-03
   0.637E+01 -.170E+02 -.591E+02   -.681E+01 0.168E+02 0.587E+02   0.441E+00 0.149E+00 0.408E+00   -.657E-04 0.108E-03 -.202E-02
   0.216E+01 0.352E+01 -.315E+02   -.205E+01 -.341E+01 0.326E+02   -.116E+00 -.108E+00 -.104E+01   0.347E-04 -.100E-03 0.113E-02
   -.509E+01 0.192E+01 0.439E+02   0.502E+01 -.191E+01 -.444E+02   0.648E-01 -.616E-02 0.521E+00   0.559E-04 -.178E-03 0.604E-03
   -.120E+02 -.110E+02 0.257E+02   0.118E+02 0.105E+02 -.269E+02   0.225E+00 0.512E+00 0.114E+01   0.580E-04 0.497E-04 -.221E-02
   0.273E+01 0.298E+01 0.738E+02   -.263E+01 -.291E+01 -.731E+02   -.101E+00 -.689E-01 -.655E+00   -.398E-04 0.109E-04 0.120E-02
   0.101E+02 0.413E+02 0.102E+01   -.111E+02 -.405E+02 -.905E+00   0.997E+00 -.740E+00 -.117E+00   0.336E-04 -.164E-03 0.891E-04
   0.716E+01 0.376E+02 0.506E+01   -.830E+01 -.372E+02 -.500E+01   0.113E+01 -.443E+00 -.595E-01   0.141E-03 -.216E-03 -.815E-03
   0.114E+02 0.433E+02 -.726E+00   -.124E+02 -.424E+02 0.122E+01   0.100E+01 -.928E+00 -.492E+00   0.713E-04 -.223E-03 0.800E-03
   -.870E+01 -.417E+02 0.154E+01   0.973E+01 0.408E+02 -.163E+01   -.103E+01 0.829E+00 0.983E-01   0.806E-04 -.132E-03 0.295E-03
   -.149E+02 -.308E+02 -.110E+01   0.167E+02 0.298E+02 0.114E+01   -.179E+01 0.101E+01 -.394E-01   -.216E-03 -.153E-03 -.480E-03
   -.867E+01 -.415E+02 0.348E+01   0.973E+01 0.407E+02 -.317E+01   -.106E+01 0.775E+00 -.311E+00   -.594E-04 -.202E-03 0.273E-03
   -.411E+02 -.130E+02 0.148E+01   0.410E+02 0.117E+02 -.137E+01   0.145E+00 0.129E+01 -.103E+00   0.236E-03 0.150E-03 0.114E-03
   -.439E+02 -.811E+01 0.524E+01   0.438E+02 0.719E+01 -.539E+01   0.581E-01 0.920E+00 0.157E+00   0.409E-04 0.269E-03 -.891E-03
   -.463E+02 -.174E+02 0.103E+01   0.458E+02 0.159E+02 -.393E+00   0.536E+00 0.143E+01 -.640E+00   0.111E-03 0.185E-03 0.787E-03
   0.422E+02 0.141E+02 0.321E+01   -.418E+02 -.129E+02 -.339E+01   -.329E+00 -.127E+01 0.178E+00   0.227E-03 0.493E-04 0.193E-03
   0.461E+02 -.143E+01 -.592E+01   -.462E+02 0.350E+01 0.572E+01   0.704E-01 -.207E+01 0.200E+00   0.137E-03 -.589E-04 -.454E-03
   0.403E+02 0.121E+02 0.317E+01   -.401E+02 -.108E+02 -.286E+01   -.140E+00 -.128E+01 -.310E+00   0.226E-03 0.816E-04 0.255E-03
   0.315E+02 -.287E+02 0.373E+00   -.304E+02 0.292E+02 -.252E+00   -.113E+01 -.507E+00 -.121E+00   -.195E-03 0.148E-03 0.145E-03
   0.258E+02 -.261E+02 -.138E+01   -.252E+02 0.268E+02 0.629E+00   -.597E+00 -.668E+00 0.758E+00   -.768E-04 0.392E-03 -.830E-03
   0.327E+02 -.290E+02 0.458E+01   -.316E+02 0.294E+02 -.394E+01   -.111E+01 -.414E+00 -.636E+00   -.244E-03 0.648E-04 0.746E-03
   -.311E+02 0.277E+02 -.482E+00   0.298E+02 -.283E+02 0.353E+00   0.123E+01 0.543E+00 0.131E+00   -.138E-03 0.180E-03 0.284E-03
   -.180E+02 0.173E+02 -.151E+02   0.177E+02 -.176E+02 0.134E+02   0.268E+00 0.234E+00 0.175E+01   0.158E-03 0.450E-03 -.640E-03
   -.308E+02 0.295E+02 0.317E+01   0.297E+02 -.300E+02 -.277E+01   0.116E+01 0.506E+00 -.409E+00   -.140E-03 0.138E-03 0.261E-03
   0.777E+00 0.927E+00 -.772E+02   -.860E+00 -.113E+01 0.851E+02   0.845E-01 0.207E+00 -.783E+01   -.140E-04 -.111E-04 -.797E-04
   -.102E+02 -.164E+02 -.356E+02   0.121E+02 0.211E+02 0.390E+02   -.190E+01 -.474E+01 -.341E+01   0.696E-04 0.102E-03 -.826E-04
   -.273E+00 -.253E+00 -.754E+02   0.318E+00 0.297E+00 0.833E+02   -.439E-01 -.433E-01 -.785E+01   0.763E-06 0.291E-05 0.137E-04
   0.138E-01 0.356E+00 -.751E+02   -.135E-01 -.389E+00 0.830E+02   0.107E-03 0.335E-01 -.786E+01   -.331E-05 0.385E-05 0.716E-04
   -.166E+01 -.751E+01 0.581E+02   0.201E+01 0.869E+01 -.653E+02   -.368E+00 -.121E+01 0.721E+01   -.459E-04 -.136E-03 -.285E-03
   -.559E+00 -.135E+00 -.713E+02   0.626E+00 0.185E+00 0.792E+02   -.668E-01 -.494E-01 -.787E+01   0.380E-05 0.261E-05 0.180E-03
   0.190E+02 0.399E+02 -.441E+02   -.216E+02 -.456E+02 0.486E+02   0.258E+01 0.574E+01 -.461E+01   -.364E-04 -.998E-04 -.108E-03
 -----------------------------------------------------------------------------------------------
   -.177E+01 -.310E+01 -.100E+03   0.405E-12 -.647E-12 0.654E-12   0.177E+01 0.310E+01 0.100E+03   0.916E-03 0.336E-02 0.166E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84427      0.67919      0.43174        -0.000609      0.000912     -0.001032
      2.73742      0.59933      7.40023        -0.003533     -0.002227      0.004937
      2.89829      0.69477     14.24404         0.000023     -0.000722      0.001247
      1.86512      7.53412      6.39141         0.002378      0.001587      0.001076
      2.00201      7.57895     13.29151         0.000757     -0.000443      0.003574
      1.87177      7.54783     20.21817         0.000176     -0.000138      0.001888
      7.54575      2.10741      0.43561         0.001075     -0.000127     -0.000606
      7.60626      2.08556      7.37319         0.004806      0.000772      0.003825
      7.48687      2.11568     14.26584         0.000548     -0.001609     -0.001142
     -2.66058      6.11509      6.37139         0.001464      0.001232     -0.001398
     -2.84775      6.21955     13.26515        -0.000244      0.001053      0.000556
     -2.70547      6.12936     20.21246         0.000778      0.001457      0.001963
      3.94328      5.46766      0.43874         0.000795      0.001806     -0.000716
      3.96534      5.54347      7.38518         0.001912      0.003862     -0.000351
      3.95431      5.45968     14.27950         0.001562      0.004242      0.000455
      0.82167      2.87205      6.41097         0.001350      0.001458      0.001809
      0.77576      2.46089     13.10420        -0.002771     -0.011969     -0.005929
      0.82343      2.84122     20.20217        -0.000326     -0.000832      0.000271
      1.94117      7.59005      3.89273         0.000366      0.001114      0.000280
      2.01358      7.57094     10.80059        -0.004857     -0.003503     -0.003405
      1.94369      7.58434     17.71938         0.000175      0.000620      0.001715
      2.90271      0.72007      2.93346         0.000051      0.001205      0.001576
      2.96294      0.74464      9.88473         0.003901      0.000830     -0.001678
      2.87983      0.71901     16.75003        -0.000694      0.001289      0.000717
     -2.75314      6.14335      3.87532         0.002526      0.000772     -0.001091
     -2.76924      6.14586     10.78166         0.007488     -0.002648     -0.002352
     -2.74957      6.13809     17.71007        -0.000091     -0.000140      0.001195
      7.46658      2.14623      2.93583         0.000452      0.000504      0.001454
      7.37050      2.21761      9.85423        -0.001995      0.005547     -0.002231
      7.48153      2.17933     16.76386         0.000064     -0.000940      0.002909
      0.82632      2.76768      3.90615         0.000382      0.000292      0.002282
      0.84654      2.97219     10.67485         0.001214      0.012855     -0.011134
      0.82500      2.82570     17.69751         0.001505      0.001532      0.001664
      3.95184      5.38226      2.93996         0.001215      0.001208      0.002173
      3.94142      5.41544      9.88984        -0.001068      0.008795     -0.003813
      3.94157      5.33396     16.77714         0.000565     -0.002788      0.003933
     -0.84327      4.01806      1.68311         0.003852      0.003377      0.000568
     -0.89181      4.06551      8.59860         0.000272      0.004176      0.000737
     -0.82542      4.00775     15.45197         0.005132      0.001716     -0.000877
      5.61801      4.25298      5.13659         0.001278      0.001991     -0.000510
      5.69455      4.17572     12.05052        -0.000588      0.001624     -0.000563
      5.62463      4.24135     18.96803         0.001027      0.000964      0.001098
      1.70859      5.51697      1.68884        -0.003548      0.002146      0.000888
      1.71736      5.55089      8.60947        -0.002148      0.004815     -0.001229
      1.71192      5.54336     15.51546        -0.005584      0.004249      0.001517
      3.05819      2.72298      5.15254        -0.001984      0.001255      0.000927
      3.06264      2.68861     11.99871         0.004065      0.001038     -0.002048
      3.06312      2.74280     18.94860        -0.001680      0.001037      0.000323
     -0.86039      6.98811      1.68121         0.001506     -0.003248      0.000383
     -0.85024      6.97828      8.63685         0.000909      0.000168      0.000061
     -0.86386      6.99313     15.51238        -0.000447     -0.002906      0.002061
      5.64734      1.28031      5.14700         0.001567     -0.000316      0.001086
      5.65879      1.25311     12.03798        -0.000633      0.001415     -0.000105
      5.63926      1.27866     18.95509         0.000402     -0.001337      0.000376
      5.02680      1.02716      1.64301         0.001728      0.001425      0.000105
      4.99721      1.03251      8.47637        -0.003919      0.000165     -0.004001
      5.04077      1.02891     15.50195        -0.000446     -0.000069      0.000623
     -0.25211      7.24395      5.09495         0.000611      0.001138      0.001993
     -0.14235      7.18704     12.03883        -0.007462     -0.001786      0.003479
     -0.24703      7.23810     18.91461        -0.000274     -0.000194     -0.000055
      6.14859      3.83101      1.63410        -0.000628      0.001886     -0.000026
      6.11927      3.84155      8.45543         0.003376     -0.000502     -0.002942
      6.15085      3.86631     15.46222        -0.001157      0.002259     -0.000770
     -1.36964      4.41109      5.08509         0.001927      0.000137      0.000701
     -1.35129      4.54339     12.11108         0.002687     -0.003642      0.004403
     -1.36941      4.43089     18.93990         0.000977      0.000172      0.000510
      3.15181      3.39684      1.64042        -0.000000     -0.000661      0.000188
      3.15971      3.43484      8.53902         0.001288      0.005264      0.002057
      3.10492      3.39060     15.42390        -0.002114     -0.000920     -0.003129
      1.62125      4.84919      5.09927         0.000388      0.001173      0.000902
      1.60378      4.75403     12.26005         0.000303      0.005360      0.011046
      1.61583      4.86222     18.94226        -0.000463     -0.000042      0.001014
      4.77571      8.26474      1.91132         0.000460      0.000756      0.001273
      4.73992      8.23121      9.05698        -0.005579     -0.010442      0.030271
      4.76745      8.26565     15.85367        -0.000441     -0.000394      0.001583
      4.77604      8.25329      5.36863         0.000856      0.000840     -0.000481
      0.08987      0.26141     11.87727        -0.005612     -0.010483     -0.016165
      4.77650      8.26434     19.16306         0.000027      0.000054     -0.000755
      1.19312      2.06335      1.66178         0.000522      0.000641      0.000456
      1.18435      2.03690      8.55610         0.000234     -0.000014      0.005108
      1.17294      2.02232     15.52502        -0.001058     -0.000898     -0.003612
      3.57514      6.19113      5.10188         0.000826      0.001290     -0.000114
      3.55905      6.11832     12.11676         0.000327      0.002752      0.003913
      3.57406      6.19023     18.96629         0.000356     -0.000061     -0.000225
      2.38426      8.26723      1.66222         0.000465      0.001350      0.000178
      7.10850      0.01922      8.52903        -0.002271      0.002958      0.003320
      7.18812      0.01070     15.54460        -0.000121      0.000388     -0.000203
     -2.38944      8.26385      5.09193         0.000667      0.001533     -0.000140
     -2.15731      8.24473     12.04814        -0.004871      0.000625      0.000682
     -2.37777      8.26699     18.96005         0.000035      0.000983     -0.000373
      5.96818      6.19347      1.65777         0.000054      0.000664     -0.000137
     -3.46927      6.18627      8.50938         0.007704      0.000271      0.001344
      5.94192      6.22282     15.53655        -0.000545      0.000076     -0.000159
      8.35604      2.05097      5.09482         0.000062      0.000411      0.000359
      7.97097      2.28156     12.04576         0.003585     -0.004494      0.001101
      8.35327      2.06982     18.96288        -0.000265      0.000055     -0.000736
      0.00947      5.51299      6.83368         0.001628      0.000889      0.000973
      0.01147      5.57702     13.84959        -0.001208      0.002005      0.001526
      0.00163      5.51862     20.69376         0.000179      0.000999      0.000129
      4.75700      2.77654      6.78680        -0.000557      0.003845     -0.000174
      4.74246      2.73373     13.78951         0.000155     -0.000144     -0.001293
      4.77154      2.74782     20.66600         0.000230      0.000457     -0.000170
      4.77745      2.75127      3.38215         0.000707      0.000753     -0.000075
      4.75349      2.74683     10.25196         0.001574     -0.000319      0.001489
      4.77600      2.77956     17.25729        -0.000520      0.001393     -0.000843
     -0.00425      5.51021      3.36841         0.000276      0.001606      0.000461
      0.04699      5.44061     10.29777         0.001463      0.000238      0.003632
     -0.00331      5.49382     17.24254         0.000255     -0.000652      0.000079
      3.67397      0.24599      1.67195         0.000142      0.004473      0.000502
      3.66105      0.23092      8.59223        -0.001251      0.005847      0.000514
      3.68579      0.25411     15.51480        -0.001583      0.005001     -0.000525
      1.10312      8.01984      5.12549         0.000492      0.005778      0.000806
      1.19119      8.00268     12.04066        -0.001527      0.004076      0.000224
      1.10553      8.01996     18.95496         0.000169      0.003567     -0.002393
      7.50009      3.04766      1.67152        -0.001812     -0.001956      0.000565
      7.47502      3.07460      8.55904        -0.004642     -0.000742      0.002979
      7.49027      3.06852     15.49888        -0.001438     -0.002661     -0.001852
     -2.71223      5.20653      5.11044        -0.000402      0.001131      0.000810
     -2.74494      5.26247     12.05166        -0.001499     -0.002697      0.000333
     -2.72139      5.21401     18.96115        -0.001748     -0.000819     -0.002273
      3.15401      4.95894      1.67659         0.003041     -0.000397      0.000088
      3.16491      4.99804      8.59593         0.006907      0.002743      0.004174
      3.14230      4.94982     15.50786         0.003596     -0.002265      0.000637
      1.61289      3.28713      5.13798         0.002976     -0.002105      0.001778
      1.60655      3.21695     12.00131         0.004921     -0.000633     -0.001634
      1.61659      3.29947     18.95175         0.001418     -0.001407     -0.004143
      4.76560      8.22753      6.34624         0.000956      0.000464     -0.000838
      0.41058      1.08358     12.40981        -0.000943     -0.006096     -0.025034
     -4.76990      8.26987     20.14188         0.000222      0.000584      0.001028
      4.77581      8.26054      2.88959         0.000454      0.000857      0.000316
      0.15083      0.45304     10.89381        -0.015327     -0.038804     -0.017733
     -4.77594      8.27228     16.83327         0.000072      0.000416      0.001843
      4.41752      7.50893      9.63567        -0.014356     -0.034478     -0.017807
 -----------------------------------------------------------------------------------
    total drift:                                0.003467      0.000402     -0.002860


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.68585870 eV

  energy  without entropy=     -941.68585870  energy(sigma->0) =     -941.68585870
 
 d Force = 0.3524564E-03[ 0.335E-03, 0.370E-03]  d Energy = 0.3580250E-03-0.557E-05
 d Force =-0.2129093E+00[-0.213E+00,-0.213E+00]  d Ewald  =-0.2129082E+00-0.104E-05


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.44596     -4.08944     -0.07016
     -4.08944    -51.08293      0.21645
     -0.07016      0.21645    -49.71143
  FORCES: max atom, RMS     0.045333    0.007865
  FORCE total and by dimension    0.090709    0.038804
  Stress total and by dimension   86.378544   51.082926
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.397E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4855
 eigenvalue spectrum of G is  0.4855


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


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

 real space projection operators:
  total allocation   :      61451.87 KBytes
  max/ min on nodes  :       5759.40       4790.23

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time    8.41: real time    8.45


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.64

 eigenvalue-minimisations  :  4257
 total energy-change (2. order) :-0.1209791E-03  (-0.5713286E-03)
 number of electron     864.0000045 magnetization 
 augmentation part      122.8827550 magnetization 

 Broyden mixing:
  rms(total) = 0.28133E-02    rms(broyden)= 0.28078E-02
  rms(prec ) = 0.28403E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.27678943
  -Hartree energ DENC   =    -17324.43059561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97225183
  PAW double counting   =    101791.94745316  -101788.44916256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.51753798
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68598011 eV

  energy without entropy =     -941.68598011  energy(sigma->0) =     -941.68598011


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) :-0.1245162E-04  (-0.1504516E-04)
 number of electron     864.0000045 magnetization 
 augmentation part      122.8827755 magnetization 

 Broyden mixing:
  rms(total) = 0.94845E-03    rms(broyden)= 0.94587E-03
  rms(prec ) = 0.99899E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1034
  1.1034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.27678943
  -Hartree energ DENC   =    -17324.40566697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97056974
  PAW double counting   =    101788.96181199  -101785.46291610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.54140228
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68599257 eV

  energy without entropy =     -941.68599257  energy(sigma->0) =     -941.68599257


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.60: real time    0.61
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    1.02

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.2263259E-05  (-0.4951817E-06)
 number of electron     864.0000045 magnetization 
 augmentation part      122.8827227 magnetization 

 Broyden mixing:
  rms(total) = 0.51685E-03    rms(broyden)= 0.51644E-03
  rms(prec ) = 0.54593E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6077
  0.9977  2.2177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.27678943
  -Hartree energ DENC   =    -17324.40022933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97040270
  PAW double counting   =    101788.34510905  -101784.84504570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.54783807
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68599030 eV

  energy without entropy =     -941.68599030  energy(sigma->0) =     -941.68599030


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.55: real time    0.55
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.91: real time    0.92

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.4711765E-06  (-0.3740423E-06)
 number of electron     864.0000045 magnetization 
 augmentation part      122.8827227 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.27678943
  -Hartree energ DENC   =    -17324.39703689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97038663
  PAW double counting   =    101787.66867779  -101784.16699446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.55263394
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68598983 eV

  energy without entropy =     -941.68598983  energy(sigma->0) =     -941.68598983


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




 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 -71.2473       2 -71.6102       3 -71.5909       4 -71.3726       5 -71.8033
       6 -71.2432       7 -71.2382       8 -71.6057       9 -71.6175      10 -71.4023
      11 -71.7640      12 -71.2562      13 -71.2493      14 -71.5144      15 -71.6001
      16 -71.3683      17 -72.1154      18 -71.2445      19 -71.3285      20 -71.8150
      21 -71.3102      22 -71.2307      23 -71.6355      24 -71.4597      25 -71.3371
      26 -71.7365      27 -71.3200      28 -71.2243      29 -71.6937      30 -71.4393
      31 -71.3292      32 -71.7723      33 -71.3283      34 -71.2323      35 -71.6912
      36 -71.4557      37 -71.4624      38 -71.8051      39 -71.7835      40 -71.6017
      41 -72.0616      42 -71.5211      43 -71.4672      44 -71.7534      45 -71.7520
      46 -71.6064      47 -71.9941      48 -71.5195      49 -71.4658      50 -71.8015
      51 -71.7806      52 -71.5822      53 -72.1223      54 -71.5062      55 -71.4424
      56 -71.8450      57 -71.7180      58 -71.5550      59 -72.1394      60 -71.4898
      61 -71.4393      62 -71.8074      63 -71.7027      64 -71.5502      65 -72.0758
      66 -71.4993      67 -71.4471      68 -71.7663      69 -71.7439      70 -71.5658
      71 -72.0765      72 -71.4955      73 -70.9194      74 -71.4921      75 -71.0972
      76 -71.0684      77 -73.5650      78 -70.9761      79 -44.3392      80 -44.8670
      81 -44.6864      82 -44.4460      83 -45.2730      84 -44.3784      85 -44.3134
      86 -44.7294      87 -44.5316      88 -44.4541      89 -44.9555      90 -44.3803
      91 -44.3155      92 -44.7922      93 -44.5393      94 -44.4384      95 -45.0914
      96 -44.3700      97 -44.8599      98 -44.9300      99 -44.6431     100 -44.7129
     101 -45.0396     102 -44.5683     103 -44.7038     104 -45.0849     105 -44.8073
     106 -44.6060     107 -45.0423     108 -44.7305     109 -86.2814     110 -86.6529
     111 -86.5633     112 -86.3929     113 -86.8916     114 -86.3237     115 -86.2779
     116 -86.6531     117 -86.5672     118 -86.4069     119 -86.8330     120 -86.3336
     121 -86.2841     122 -86.6253     123 -86.5703     124 -86.4048     125 -86.9283
     126 -86.3335     127 -35.8152     128 -36.6210     129 -35.6926     130 -35.6484
     131 -36.7981     132 -35.7274     133 -36.3236
 
 
 
 E-fermi :   2.3047     XC(G=0): -10.0017     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3876      2.00000
      2     -36.2363      2.00000
      3     -36.1954      2.00000
      4     -36.1580      2.00000
      5     -36.1550      2.00000
      6     -36.0962      2.00000
      7     -36.0616      2.00000
      8     -35.9823      2.00000
      9     -35.9678      2.00000
     10     -35.9174      2.00000
     11     -35.9161      2.00000
     12     -35.8569      2.00000
     13     -35.8486      2.00000
     14     -35.8447      2.00000
     15     -35.8116      2.00000
     16     -35.8068      2.00000
     17     -35.7566      2.00000
     18     -35.7236      2.00000
     19     -35.6875      2.00000
     20     -35.6656      2.00000
     21     -35.6581      2.00000
     22     -35.5780      2.00000
     23     -35.5700      2.00000
     24     -35.5626      2.00000
     25     -35.5053      2.00000
     26     -35.5027      2.00000
     27     -35.4948      2.00000
     28     -35.4623      2.00000
     29     -35.4409      2.00000
     30     -35.4379      2.00000
     31     -18.6438      2.00000
     32     -18.6061      2.00000
     33     -18.5584      2.00000
     34     -18.3938      2.00000
     35     -18.3467      2.00000
     36     -18.3055      2.00000
     37     -18.2846      2.00000
     38     -18.2695      2.00000
     39     -18.2398      2.00000
     40     -18.2071      2.00000
     41     -18.1269      2.00000
     42     -18.0768      2.00000
     43     -18.0698      2.00000
     44     -18.0666      2.00000
     45     -18.0141      2.00000
     46     -18.0066      2.00000
     47     -17.9778      2.00000
     48     -17.8961      2.00000
     49     -17.8937      2.00000
     50     -17.6787      2.00000
     51     -17.5781      2.00000
     52     -17.5302      2.00000
     53     -17.5216      2.00000
     54     -17.4754      2.00000
     55     -17.4358      2.00000
     56     -17.4200      2.00000
     57     -17.3941      2.00000
     58     -17.3568      2.00000
     59     -17.3429      2.00000
     60     -17.3230      2.00000
     61     -17.3020      2.00000
     62     -17.2880      2.00000
     63     -17.2833      2.00000
     64     -17.2599      2.00000
     65     -17.2406      2.00000
     66     -17.2240      2.00000
     67     -17.1965      2.00000
     68     -17.1803      2.00000
     69     -17.1669      2.00000
     70     -17.1597      2.00000
     71     -17.1488      2.00000
     72     -17.1385      2.00000
     73     -17.1265      2.00000
     74     -17.1217      2.00000
     75     -17.0948      2.00000
     76     -17.0927      2.00000
     77     -17.0876      2.00000
     78     -17.0709      2.00000
     79     -17.0581      2.00000
     80     -17.0544      2.00000
     81     -17.0519      2.00000
     82     -17.0396      2.00000
     83     -17.0254      2.00000
     84     -17.0047      2.00000
     85     -16.9931      2.00000
     86     -16.9882      2.00000
     87     -16.9783      2.00000
     88     -16.9655      2.00000
     89     -16.9587      2.00000
     90     -16.9561      2.00000
     91     -16.9509      2.00000
     92     -16.9464      2.00000
     93     -16.9388      2.00000
     94     -16.9192      2.00000
     95     -16.9015      2.00000
     96     -16.8971      2.00000
     97     -16.8780      2.00000
     98     -16.8733      2.00000
     99     -16.8689      2.00000
    100     -16.8575      2.00000
    101     -16.8420      2.00000
    102     -16.8364      2.00000
    103     -16.8224      2.00000
    104     -16.8211      2.00000
    105     -16.8137      2.00000
    106     -16.8034      2.00000
    107     -16.7918      2.00000
    108     -16.7813      2.00000
    109     -16.7762      2.00000
    110     -16.7574      2.00000
    111     -16.7493      2.00000
    112     -16.7381      2.00000
    113     -16.7118      2.00000
    114     -16.7083      2.00000
    115     -16.7049      2.00000
    116     -16.7020      2.00000
    117     -16.6883      2.00000
    118     -16.6865      2.00000
    119     -16.6730      2.00000
    120     -16.6614      2.00000
    121     -16.6470      2.00000
    122     -16.6346      2.00000
    123     -16.6075      2.00000
    124     -16.6024      2.00000
    125     -16.6003      2.00000
    126     -16.5851      2.00000
    127     -16.5738      2.00000
    128     -16.5709      2.00000
    129     -16.5532      2.00000
    130     -16.5519      2.00000
    131     -16.5407      2.00000
    132     -16.4921      2.00000
    133     -16.4901      2.00000
    134     -16.4626      2.00000
    135     -16.4308      2.00000
    136     -16.4296      2.00000
    137     -16.4095      2.00000
    138     -16.3604      2.00000
    139     -16.3531      2.00000
    140     -15.7662      2.00000
    141     -15.7003      2.00000
    142     -15.6877      2.00000
    143     -15.6622      2.00000
    144     -15.5677      2.00000
    145     -15.5199      2.00000
    146     -15.4719      2.00000
    147     -15.4600      2.00000
    148     -15.4461      2.00000
    149     -15.4317      2.00000
    150     -15.3987      2.00000
    151     -15.3786      2.00000
    152     -15.3565      2.00000
    153     -15.3496      2.00000
    154     -15.3463      2.00000
    155     -15.3248      2.00000
    156     -15.3197      2.00000
    157     -15.2883      2.00000
    158     -15.2615      2.00000
    159     -15.2578      2.00000
    160     -15.2282      2.00000
    161     -15.2060      2.00000
    162     -15.1939      2.00000
    163     -15.1866      2.00000
    164     -15.1783      2.00000
    165     -15.1766      2.00000
    166     -15.1683      2.00000
    167     -15.1456      2.00000
    168     -15.1361      2.00000
    169     -15.1288      2.00000
    170     -15.1212      2.00000
    171     -15.1014      2.00000
    172     -15.0968      2.00000
    173     -15.0724      2.00000
    174     -15.0696      2.00000
    175     -15.0683      2.00000
    176     -15.0120      2.00000
    177     -14.9987      2.00000
    178     -14.9970      2.00000
    179     -14.9747      2.00000
    180     -14.9692      2.00000
    181     -14.9671      2.00000
    182     -14.9403      2.00000
    183     -14.9381      2.00000
    184     -14.9336      2.00000
    185     -14.9296      2.00000
    186     -14.9019      2.00000
    187     -14.8728      2.00000
    188     -14.8678      2.00000
    189     -14.8417      2.00000
    190     -14.8381      2.00000
    191     -14.8353      2.00000
    192     -14.7727      2.00000
    193     -14.7684      2.00000
    194     -14.7543      2.00000
    195     -14.6634      2.00000
    196     -14.6250      2.00000
    197     -14.5389      2.00000
    198     -14.4674      2.00000
    199      -6.2767      2.00000
    200      -5.4999      2.00000
    201      -5.2271      2.00000
    202      -5.1849      2.00000
    203      -5.1739      2.00000
    204      -5.1105      2.00000
    205      -5.0023      2.00000
    206      -4.9813      2.00000
    207      -4.9525      2.00000
    208      -4.9136      2.00000
    209      -4.9063      2.00000
    210      -4.8242      2.00000
    211      -4.7652      2.00000
    212      -4.7541      2.00000
    213      -4.6796      2.00000
    214      -4.6722      2.00000
    215      -4.6547      2.00000
    216      -4.6013      2.00000
    217      -4.5996      2.00000
    218      -3.3950      2.00000
    219      -3.3227      2.00000
    220      -3.3157      2.00000
    221      -3.1990      2.00000
    222      -3.1623      2.00000
    223      -3.0983      2.00000
    224      -3.0803      2.00000
    225      -3.0724      2.00000
    226      -3.0557      2.00000
    227      -2.9884      2.00000
    228      -2.9700      2.00000
    229      -2.9591      2.00000
    230      -2.9311      2.00000
    231      -2.9194      2.00000
    232      -2.9110      2.00000
    233      -2.8685      2.00000
    234      -2.8594      2.00000
    235      -2.8539      2.00000
    236      -2.8297      2.00000
    237      -2.8224      2.00000
    238      -2.7991      2.00000
    239      -2.7861      2.00000
    240      -2.7706      2.00000
    241      -2.7615      2.00000
    242      -2.7429      2.00000
    243      -2.7296      2.00000
    244      -2.7041      2.00000
    245      -2.6819      2.00000
    246      -2.6651      2.00000
    247      -2.6425      2.00000
    248      -2.6411      2.00000
    249      -2.6296      2.00000
    250      -2.6071      2.00000
    251      -2.6057      2.00000
    252      -2.5842      2.00000
    253      -2.5531      2.00000
    254      -2.5450      2.00000
    255      -2.5247      2.00000
    256      -2.5141      2.00000
    257      -2.4970      2.00000
    258      -2.4803      2.00000
    259      -2.4583      2.00000
    260      -2.4547      2.00000
    261      -2.4008      2.00000
    262      -2.3846      2.00000
    263      -2.3754      2.00000
    264      -2.3563      2.00000
    265      -2.3511      2.00000
    266      -2.3401      2.00000
    267      -2.3078      2.00000
    268      -2.2963      2.00000
    269      -2.2893      2.00000
    270      -2.2057      2.00000
    271      -2.2020      2.00000
    272      -2.1982      2.00000
    273      -2.1773      2.00000
    274      -2.1734      2.00000
    275      -2.1637      2.00000
    276      -1.9463      2.00000
    277      -1.6413      2.00000
    278      -1.3367      2.00000
    279      -1.3169      2.00000
    280      -1.2570      2.00000
    281      -1.0876      2.00000
    282      -1.0605      2.00000
    283      -1.0189      2.00000
    284      -0.9823      2.00000
    285      -0.9240      2.00000
    286      -0.9095      2.00000
    287      -0.8808      2.00000
    288      -0.8653      2.00000
    289      -0.8493      2.00000
    290      -0.8261      2.00000
    291      -0.7587      2.00000
    292      -0.7523      2.00000
    293      -0.7185      2.00000
    294      -0.7136      2.00000
    295      -0.6887      2.00000
    296      -0.6572      2.00000
    297      -0.6383      2.00000
    298      -0.6238      2.00000
    299      -0.6073      2.00000
    300      -0.5901      2.00000
    301      -0.5784      2.00000
    302      -0.5626      2.00000
    303      -0.5532      2.00000
    304      -0.5358      2.00000
    305      -0.5183      2.00000
    306      -0.5014      2.00000
    307      -0.4480      2.00000
    308      -0.4364      2.00000
    309      -0.4173      2.00000
    310      -0.4126      2.00000
    311      -0.4063      2.00000
    312      -0.3941      2.00000
    313      -0.3859      2.00000
    314      -0.3808      2.00000
    315      -0.3707      2.00000
    316      -0.3595      2.00000
    317      -0.3149      2.00000
    318      -0.3090      2.00000
    319      -0.2929      2.00000
    320      -0.2843      2.00000
    321      -0.2628      2.00000
    322      -0.2571      2.00000
    323      -0.2344      2.00000
    324      -0.2307      2.00000
    325      -0.1910      2.00000
    326      -0.1830      2.00000
    327      -0.1335      2.00000
    328      -0.1302      2.00000
    329      -0.1195      2.00000
    330      -0.1133      2.00000
    331      -0.1023      2.00000
    332      -0.0980      2.00000
    333      -0.0809      2.00000
    334      -0.0701      2.00000
    335      -0.0340      2.00000
    336      -0.0097      2.00000
    337      -0.0034      2.00000
    338       0.0150      2.00000
    339       0.0687      2.00000
    340       0.0779      2.00000
    341       0.1020      2.00000
    342       0.1434      2.00000
    343       0.1480      2.00000
    344       0.1534      2.00000
    345       0.1768      2.00000
    346       0.2078      2.00000
    347       0.2209      2.00000
    348       0.2255      2.00000
    349       0.2595      2.00000
    350       0.2633      2.00000
    351       0.2687      2.00000
    352       0.2786      2.00000
    353       0.2853      2.00000
    354       0.3078      2.00000
    355       0.3617      2.00000
    356       0.3676      2.00000
    357       0.3815      2.00000
    358       0.3907      2.00000
    359       0.4004      2.00000
    360       0.4313      2.00000
    361       0.4380      2.00000
    362       0.4437      2.00000
    363       0.5083      2.00000
    364       0.5120      2.00000
    365       0.5585      2.00000
    366       0.6361      2.00000
    367       0.6387      2.00000
    368       0.7432      2.00000
    369       0.7678      2.00000
    370       0.7983      2.00000
    371       0.8643      2.00000
    372       0.8878      2.00000
    373       0.9152      2.00000
    374       0.9743      2.00000
    375       0.9892      2.00000
    376       0.9998      2.00000
    377       1.0177      2.00000
    378       1.0277      2.00000
    379       1.0564      2.00000
    380       1.0652      2.00000
    381       1.0896      2.00000
    382       1.1050      2.00000
    383       1.1288      2.00000
    384       1.1533      2.00000
    385       1.1650      2.00000
    386       1.1712      2.00000
    387       1.1949      2.00000
    388       1.2026      2.00000
    389       1.2170      2.00000
    390       1.2317      2.00000
    391       1.2552      2.00000
    392       1.2695      2.00000
    393       1.2829      2.00000
    394       1.2929      2.00000
    395       1.3110      2.00000
    396       1.3233      2.00000
    397       1.3429      2.00000
    398       1.3603      2.00000
    399       1.3997      2.00000
    400       1.4203      2.00000
    401       1.4281      2.00000
    402       1.4471      2.00000
    403       1.4486      2.00000
    404       1.4672      2.00000
    405       1.4733      2.00000
    406       1.4777      2.00000
    407       1.4984      2.00000
    408       1.5130      2.00000
    409       1.5252      2.00000
    410       1.5605      2.00000
    411       1.5688      2.00000
    412       1.5750      2.00000
    413       1.5994      2.00000
    414       1.6091      2.00000
    415       1.6357      2.00000
    416       1.6429      2.00000
    417       1.6578      2.00000
    418       1.6884      2.00000
    419       1.7029      2.00000
    420       1.7283      2.00000
    421       1.7335      2.00000
    422       1.7650      2.00000
    423       1.7687      2.00000
    424       1.8201      2.00000
    425       1.8263      2.00000
    426       1.8523      2.00000
    427       1.9019      2.00000
    428       1.9027      2.00000
    429       1.9225      2.00000
    430       1.9777      2.00000
    431       1.9826      2.00000
    432       1.9967      2.00000
    433       7.0047      0.00000
    434       7.6773      0.00000
    435       7.7294      0.00000
    436       8.1074      0.00000
    437       8.1593      0.00000
    438       8.2563      0.00000
    439       8.3663      0.00000
    440       8.4123      0.00000
    441       8.4544      0.00000
    442       8.4879      0.00000
    443       8.5077      0.00000
    444       8.5346      0.00000
    445       8.5703      0.00000
    446       8.5868      0.00000
    447       8.6042      0.00000
    448       8.6276      0.00000
    449       8.6984      0.00000
    450       8.7002      0.00000
    451       8.7376      0.00000
    452       8.7561      0.00000
    453       8.7669      0.00000
    454       8.7904      0.00000
    455       8.8338      0.00000
    456       8.8483      0.00000
    457       8.8778      0.00000
    458       8.8917      0.00000
    459       8.9112      0.00000
    460       8.9288      0.00000
    461       8.9342      0.00000
    462       8.9402      0.00000
    463       8.9634      0.00000
    464       8.9711      0.00000
    465       8.9874      0.00000
    466       8.9941      0.00000
    467       9.0310      0.00000
    468       9.0561      0.00000
    469       9.0786      0.00000
    470       9.1094      0.00000
    471       9.1340      0.00000
    472       9.1798      0.00000
    473       9.1888      0.00000
    474       9.2104      0.00000
    475       9.2212      0.00000
    476       9.2355      0.00000
    477       9.2369      0.00000
    478       9.2645      0.00000
    479       9.2668      0.00000
    480       9.2935      0.00000
    481       9.2965      0.00000
    482       9.3020      0.00000
    483       9.3151      0.00000
    484       9.3281      0.00000
    485       9.3555      0.00000
    486       9.3871      0.00000
    487       9.3949      0.00000
    488       9.4129      0.00000
    489       9.4381      0.00000
    490       9.4471      0.00000
    491       9.4638      0.00000
    492       9.4717      0.00000
    493       9.4834      0.00000
    494       9.4938      0.00000
    495       9.5098      0.00000
    496       9.5220      0.00000
    497       9.5373      0.00000
    498       9.5568      0.00000
    499       9.5653      0.00000
    500       9.6043      0.00000
    501       9.6161      0.00000
    502       9.6244      0.00000
    503       9.6382      0.00000
    504       9.6525      0.00000
    505       9.6605      0.00000
    506       9.6734      0.00000
    507       9.6935      0.00000
    508       9.6977      0.00000
    509       9.7090      0.00000
    510       9.7401      0.00000
    511       9.7526      0.00000
    512       9.7655      0.00000
    513       9.7879      0.00000
    514       9.7925      0.00000
    515       9.8128      0.00000
    516       9.8375      0.00000
    517       9.8538      0.00000
    518       9.8571      0.00000
    519       9.8866      0.00000
    520       9.9009      0.00000
    521       9.9237      0.00000
    522       9.9655      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3876      2.00000
      2     -36.2363      2.00000
      3     -36.1954      2.00000
      4     -36.1580      2.00000
      5     -36.1550      2.00000
      6     -36.0962      2.00000
      7     -36.0616      2.00000
      8     -35.9823      2.00000
      9     -35.9678      2.00000
     10     -35.9174      2.00000
     11     -35.9161      2.00000
     12     -35.8569      2.00000
     13     -35.8486      2.00000
     14     -35.8447      2.00000
     15     -35.8116      2.00000
     16     -35.8068      2.00000
     17     -35.7566      2.00000
     18     -35.7236      2.00000
     19     -35.6875      2.00000
     20     -35.6656      2.00000
     21     -35.6581      2.00000
     22     -35.5780      2.00000
     23     -35.5700      2.00000
     24     -35.5626      2.00000
     25     -35.5053      2.00000
     26     -35.5027      2.00000
     27     -35.4948      2.00000
     28     -35.4623      2.00000
     29     -35.4409      2.00000
     30     -35.4379      2.00000
     31     -18.6727      2.00000
     32     -18.6370      2.00000
     33     -18.5142      2.00000
     34     -18.4180      2.00000
     35     -18.3372      2.00000
     36     -18.3332      2.00000
     37     -18.2680      2.00000
     38     -18.2552      2.00000
     39     -18.2119      2.00000
     40     -18.1623      2.00000
     41     -18.1437      2.00000
     42     -18.0859      2.00000
     43     -18.0816      2.00000
     44     -18.0489      2.00000
     45     -18.0218      2.00000
     46     -18.0108      2.00000
     47     -17.9761      2.00000
     48     -17.9188      2.00000
     49     -17.8638      2.00000
     50     -17.6416      2.00000
     51     -17.6086      2.00000
     52     -17.5130      2.00000
     53     -17.5025      2.00000
     54     -17.4732      2.00000
     55     -17.4524      2.00000
     56     -17.4376      2.00000
     57     -17.3834      2.00000
     58     -17.3619      2.00000
     59     -17.3356      2.00000
     60     -17.3169      2.00000
     61     -17.3028      2.00000
     62     -17.2840      2.00000
     63     -17.2686      2.00000
     64     -17.2559      2.00000
     65     -17.2245      2.00000
     66     -17.2176      2.00000
     67     -17.2048      2.00000
     68     -17.1970      2.00000
     69     -17.1800      2.00000
     70     -17.1647      2.00000
     71     -17.1545      2.00000
     72     -17.1325      2.00000
     73     -17.1314      2.00000
     74     -17.1201      2.00000
     75     -17.1141      2.00000
     76     -17.1045      2.00000
     77     -17.0871      2.00000
     78     -17.0815      2.00000
     79     -17.0663      2.00000
     80     -17.0573      2.00000
     81     -17.0513      2.00000
     82     -17.0280      2.00000
     83     -17.0217      2.00000
     84     -17.0200      2.00000
     85     -17.0046      2.00000
     86     -16.9888      2.00000
     87     -16.9801      2.00000
     88     -16.9737      2.00000
     89     -16.9638      2.00000
     90     -16.9611      2.00000
     91     -16.9508      2.00000
     92     -16.9414      2.00000
     93     -16.9342      2.00000
     94     -16.9215      2.00000
     95     -16.9044      2.00000
     96     -16.8977      2.00000
     97     -16.8855      2.00000
     98     -16.8717      2.00000
     99     -16.8580      2.00000
    100     -16.8436      2.00000
    101     -16.8378      2.00000
    102     -16.8342      2.00000
    103     -16.8283      2.00000
    104     -16.8186      2.00000
    105     -16.8177      2.00000
    106     -16.8055      2.00000
    107     -16.7911      2.00000
    108     -16.7780      2.00000
    109     -16.7700      2.00000
    110     -16.7601      2.00000
    111     -16.7481      2.00000
    112     -16.7378      2.00000
    113     -16.7296      2.00000
    114     -16.7204      2.00000
    115     -16.7134      2.00000
    116     -16.7089      2.00000
    117     -16.6986      2.00000
    118     -16.6773      2.00000
    119     -16.6667      2.00000
    120     -16.6522      2.00000
    121     -16.6324      2.00000
    122     -16.6246      2.00000
    123     -16.6069      2.00000
    124     -16.6009      2.00000
    125     -16.5982      2.00000
    126     -16.5851      2.00000
    127     -16.5812      2.00000
    128     -16.5680      2.00000
    129     -16.5575      2.00000
    130     -16.5502      2.00000
    131     -16.5373      2.00000
    132     -16.5069      2.00000
    133     -16.4825      2.00000
    134     -16.4645      2.00000
    135     -16.4411      2.00000
    136     -16.4138      2.00000
    137     -16.3976      2.00000
    138     -16.3748      2.00000
    139     -16.3542      2.00000
    140     -15.7586      2.00000
    141     -15.7180      2.00000
    142     -15.6934      2.00000
    143     -15.6186      2.00000
    144     -15.5553      2.00000
    145     -15.5107      2.00000
    146     -15.4941      2.00000
    147     -15.4838      2.00000
    148     -15.4537      2.00000
    149     -15.4159      2.00000
    150     -15.4047      2.00000
    151     -15.3756      2.00000
    152     -15.3696      2.00000
    153     -15.3598      2.00000
    154     -15.3402      2.00000
    155     -15.3236      2.00000
    156     -15.3078      2.00000
    157     -15.2927      2.00000
    158     -15.2618      2.00000
    159     -15.2502      2.00000
    160     -15.2286      2.00000
    161     -15.2225      2.00000
    162     -15.2045      2.00000
    163     -15.1954      2.00000
    164     -15.1908      2.00000
    165     -15.1798      2.00000
    166     -15.1554      2.00000
    167     -15.1543      2.00000
    168     -15.1448      2.00000
    169     -15.1272      2.00000
    170     -15.1171      2.00000
    171     -15.0916      2.00000
    172     -15.0788      2.00000
    173     -15.0643      2.00000
    174     -15.0613      2.00000
    175     -15.0561      2.00000
    176     -15.0456      2.00000
    177     -15.0207      2.00000
    178     -15.0111      2.00000
    179     -15.0028      2.00000
    180     -14.9778      2.00000
    181     -14.9594      2.00000
    182     -14.9498      2.00000
    183     -14.9350      2.00000
    184     -14.9221      2.00000
    185     -14.9010      2.00000
    186     -14.8948      2.00000
    187     -14.8751      2.00000
    188     -14.8623      2.00000
    189     -14.8443      2.00000
    190     -14.8360      2.00000
    191     -14.8022      2.00000
    192     -14.7819      2.00000
    193     -14.7661      2.00000
    194     -14.7438      2.00000
    195     -14.6497      2.00000
    196     -14.6146      2.00000
    197     -14.5283      2.00000
    198     -14.4713      2.00000
    199      -6.2848      2.00000
    200      -5.3914      2.00000
    201      -5.2924      2.00000
    202      -5.2084      2.00000
    203      -5.1177      2.00000
    204      -5.0555      2.00000
    205      -5.0185      2.00000
    206      -4.9863      2.00000
    207      -4.9541      2.00000
    208      -4.9234      2.00000
    209      -4.9000      2.00000
    210      -4.8166      2.00000
    211      -4.8008      2.00000
    212      -4.7724      2.00000
    213      -4.7118      2.00000
    214      -4.6845      2.00000
    215      -4.6670      2.00000
    216      -4.6121      2.00000
    217      -4.5453      2.00000
    218      -3.5986      2.00000
    219      -3.4162      2.00000
    220      -3.3562      2.00000
    221      -3.2763      2.00000
    222      -3.1556      2.00000
    223      -3.1361      2.00000
    224      -3.1225      2.00000
    225      -3.1086      2.00000
    226      -3.0804      2.00000
    227      -3.0358      2.00000
    228      -3.0157      2.00000
    229      -2.9788      2.00000
    230      -2.9725      2.00000
    231      -2.9530      2.00000
    232      -2.9270      2.00000
    233      -2.9109      2.00000
    234      -2.8815      2.00000
    235      -2.8537      2.00000
    236      -2.8386      2.00000
    237      -2.8099      2.00000
    238      -2.7908      2.00000
    239      -2.7672      2.00000
    240      -2.7561      2.00000
    241      -2.7438      2.00000
    242      -2.7393      2.00000
    243      -2.7185      2.00000
    244      -2.7087      2.00000
    245      -2.6782      2.00000
    246      -2.6766      2.00000
    247      -2.6509      2.00000
    248      -2.6217      2.00000
    249      -2.6076      2.00000
    250      -2.6011      2.00000
    251      -2.5807      2.00000
    252      -2.5679      2.00000
    253      -2.5439      2.00000
    254      -2.5256      2.00000
    255      -2.5111      2.00000
    256      -2.5039      2.00000
    257      -2.4996      2.00000
    258      -2.4758      2.00000
    259      -2.4498      2.00000
    260      -2.4059      2.00000
    261      -2.3897      2.00000
    262      -2.3813      2.00000
    263      -2.3601      2.00000
    264      -2.3420      2.00000
    265      -2.3305      2.00000
    266      -2.2893      2.00000
    267      -2.2683      2.00000
    268      -2.2361      2.00000
    269      -2.2235      2.00000
    270      -2.2182      2.00000
    271      -2.1794      2.00000
    272      -2.1460      2.00000
    273      -2.1261      2.00000
    274      -2.0953      2.00000
    275      -2.0622      2.00000
    276      -1.9463      2.00000
    277      -1.6347      2.00000
    278      -1.3616      2.00000
    279      -1.2035      2.00000
    280      -1.0921      2.00000
    281      -1.0776      2.00000
    282      -1.0115      2.00000
    283      -0.9822      2.00000
    284      -0.9598      2.00000
    285      -0.9305      2.00000
    286      -0.8681      2.00000
    287      -0.8271      2.00000
    288      -0.8193      2.00000
    289      -0.8089      2.00000
    290      -0.7752      2.00000
    291      -0.7705      2.00000
    292      -0.7399      2.00000
    293      -0.7198      2.00000
    294      -0.7159      2.00000
    295      -0.6786      2.00000
    296      -0.6701      2.00000
    297      -0.6589      2.00000
    298      -0.6385      2.00000
    299      -0.6181      2.00000
    300      -0.6064      2.00000
    301      -0.5912      2.00000
    302      -0.5694      2.00000
    303      -0.5533      2.00000
    304      -0.5368      2.00000
    305      -0.5198      2.00000
    306      -0.4870      2.00000
    307      -0.4772      2.00000
    308      -0.4558      2.00000
    309      -0.4477      2.00000
    310      -0.4263      2.00000
    311      -0.3918      2.00000
    312      -0.3909      2.00000
    313      -0.3714      2.00000
    314      -0.3665      2.00000
    315      -0.3553      2.00000
    316      -0.3255      2.00000
    317      -0.3165      2.00000
    318      -0.3115      2.00000
    319      -0.3003      2.00000
    320      -0.2914      2.00000
    321      -0.2642      2.00000
    322      -0.2383      2.00000
    323      -0.2342      2.00000
    324      -0.2285      2.00000
    325      -0.2176      2.00000
    326      -0.2072      2.00000
    327      -0.1811      2.00000
    328      -0.1612      2.00000
    329      -0.1571      2.00000
    330      -0.1317      2.00000
    331      -0.1257      2.00000
    332      -0.1130      2.00000
    333      -0.0769      2.00000
    334      -0.0630      2.00000
    335      -0.0525      2.00000
    336      -0.0145      2.00000
    337      -0.0013      2.00000
    338       0.0070      2.00000
    339       0.0353      2.00000
    340       0.0377      2.00000
    341       0.0545      2.00000
    342       0.0818      2.00000
    343       0.0870      2.00000
    344       0.1183      2.00000
    345       0.1508      2.00000
    346       0.1598      2.00000
    347       0.1959      2.00000
    348       0.2115      2.00000
    349       0.2138      2.00000
    350       0.2322      2.00000
    351       0.2482      2.00000
    352       0.2765      2.00000
    353       0.2944      2.00000
    354       0.3243      2.00000
    355       0.3300      2.00000
    356       0.3721      2.00000
    357       0.4060      2.00000
    358       0.4150      2.00000
    359       0.4472      2.00000
    360       0.4642      2.00000
    361       0.4784      2.00000
    362       0.5172      2.00000
    363       0.5384      2.00000
    364       0.5667      2.00000
    365       0.6287      2.00000
    366       0.6717      2.00000
    367       0.6919      2.00000
    368       0.7027      2.00000
    369       0.7100      2.00000
    370       0.7474      2.00000
    371       0.8272      2.00000
    372       0.8699      2.00000
    373       0.9127      2.00000
    374       0.9482      2.00000
    375       0.9729      2.00000
    376       0.9903      2.00000
    377       1.0457      2.00000
    378       1.0571      2.00000
    379       1.0749      2.00000
    380       1.0931      2.00000
    381       1.1028      2.00000
    382       1.1200      2.00000
    383       1.1329      2.00000
    384       1.1634      2.00000
    385       1.1957      2.00000
    386       1.2118      2.00000
    387       1.2219      2.00000
    388       1.2384      2.00000
    389       1.2444      2.00000
    390       1.2607      2.00000
    391       1.2667      2.00000
    392       1.2802      2.00000
    393       1.2950      2.00000
    394       1.3113      2.00000
    395       1.3231      2.00000
    396       1.3306      2.00000
    397       1.3525      2.00000
    398       1.3706      2.00000
    399       1.3974      2.00000
    400       1.4024      2.00000
    401       1.4058      2.00000
    402       1.4264      2.00000
    403       1.4469      2.00000
    404       1.4509      2.00000
    405       1.4616      2.00000
    406       1.4692      2.00000
    407       1.4855      2.00000
    408       1.5016      2.00000
    409       1.5090      2.00000
    410       1.5166      2.00000
    411       1.5580      2.00000
    412       1.5639      2.00000
    413       1.5862      2.00000
    414       1.5908      2.00000
    415       1.6036      2.00000
    416       1.6133      2.00000
    417       1.6288      2.00000
    418       1.6487      2.00000
    419       1.6791      2.00000
    420       1.7126      2.00000
    421       1.7222      2.00000
    422       1.7370      2.00000
    423       1.7497      2.00000
    424       1.7643      2.00000
    425       1.7766      2.00000
    426       1.8000      2.00000
    427       1.8295      2.00000
    428       1.8795      2.00000
    429       1.9240      2.00000
    430       1.9406      2.00000
    431       1.9923      2.00000
    432       2.0317      2.00000
    433       7.5821      0.00000
    434       7.9528      0.00000
    435       8.0523      0.00000
    436       8.0961      0.00000
    437       8.1674      0.00000
    438       8.1982      0.00000
    439       8.2777      0.00000
    440       8.3829      0.00000
    441       8.3937      0.00000
    442       8.4503      0.00000
    443       8.4805      0.00000
    444       8.4943      0.00000
    445       8.5563      0.00000
    446       8.5933      0.00000
    447       8.6180      0.00000
    448       8.6395      0.00000
    449       8.6522      0.00000
    450       8.6755      0.00000
    451       8.6885      0.00000
    452       8.7483      0.00000
    453       8.7735      0.00000
    454       8.8073      0.00000
    455       8.8133      0.00000
    456       8.8202      0.00000
    457       8.8503      0.00000
    458       8.8724      0.00000
    459       8.8911      0.00000
    460       8.9092      0.00000
    461       8.9250      0.00000
    462       8.9669      0.00000
    463       8.9887      0.00000
    464       8.9977      0.00000
    465       9.0186      0.00000
    466       9.0517      0.00000
    467       9.0780      0.00000
    468       9.0923      0.00000
    469       9.1139      0.00000
    470       9.1223      0.00000
    471       9.1505      0.00000
    472       9.1636      0.00000
    473       9.1672      0.00000
    474       9.1720      0.00000
    475       9.2013      0.00000
    476       9.2167      0.00000
    477       9.2426      0.00000
    478       9.2490      0.00000
    479       9.2590      0.00000
    480       9.2855      0.00000
    481       9.2906      0.00000
    482       9.2981      0.00000
    483       9.3063      0.00000
    484       9.3288      0.00000
    485       9.3513      0.00000
    486       9.3603      0.00000
    487       9.3706      0.00000
    488       9.3887      0.00000
    489       9.3983      0.00000
    490       9.4122      0.00000
    491       9.4303      0.00000
    492       9.4390      0.00000
    493       9.4563      0.00000
    494       9.4743      0.00000
    495       9.4984      0.00000
    496       9.5092      0.00000
    497       9.5271      0.00000
    498       9.5387      0.00000
    499       9.5424      0.00000
    500       9.5682      0.00000
    501       9.5808      0.00000
    502       9.5868      0.00000
    503       9.5958      0.00000
    504       9.6023      0.00000
    505       9.6269      0.00000
    506       9.6376      0.00000
    507       9.6610      0.00000
    508       9.6745      0.00000
    509       9.6811      0.00000
    510       9.6977      0.00000
    511       9.7071      0.00000
    512       9.7211      0.00000
    513       9.7288      0.00000
    514       9.7481      0.00000
    515       9.7814      0.00000
    516       9.8092      0.00000
    517       9.8272      0.00000
    518       9.8428      0.00000
    519       9.8702      0.00000
    520       9.8919      0.00000
    521       9.9269      0.00000
    522       9.9700      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3876      2.00000
      2     -36.2363      2.00000
      3     -36.1954      2.00000
      4     -36.1580      2.00000
      5     -36.1550      2.00000
      6     -36.0962      2.00000
      7     -36.0616      2.00000
      8     -35.9823      2.00000
      9     -35.9678      2.00000
     10     -35.9174      2.00000
     11     -35.9161      2.00000
     12     -35.8569      2.00000
     13     -35.8486      2.00000
     14     -35.8447      2.00000
     15     -35.8116      2.00000
     16     -35.8068      2.00000
     17     -35.7566      2.00000
     18     -35.7236      2.00000
     19     -35.6875      2.00000
     20     -35.6656      2.00000
     21     -35.6581      2.00000
     22     -35.5780      2.00000
     23     -35.5700      2.00000
     24     -35.5625      2.00000
     25     -35.5053      2.00000
     26     -35.5027      2.00000
     27     -35.4948      2.00000
     28     -35.4623      2.00000
     29     -35.4409      2.00000
     30     -35.4379      2.00000
     31     -18.6873      2.00000
     32     -18.5851      2.00000
     33     -18.5541      2.00000
     34     -18.4069      2.00000
     35     -18.3568      2.00000
     36     -18.3299      2.00000
     37     -18.2687      2.00000
     38     -18.2515      2.00000
     39     -18.2106      2.00000
     40     -18.1621      2.00000
     41     -18.1536      2.00000
     42     -18.0887      2.00000
     43     -18.0734      2.00000
     44     -18.0487      2.00000
     45     -18.0222      2.00000
     46     -18.0057      2.00000
     47     -17.9771      2.00000
     48     -17.9253      2.00000
     49     -17.8631      2.00000
     50     -17.6189      2.00000
     51     -17.5896      2.00000
     52     -17.5350      2.00000
     53     -17.5104      2.00000
     54     -17.4533      2.00000
     55     -17.4361      2.00000
     56     -17.4135      2.00000
     57     -17.4090      2.00000
     58     -17.3672      2.00000
     59     -17.3535      2.00000
     60     -17.3319      2.00000
     61     -17.3143      2.00000
     62     -17.2946      2.00000
     63     -17.2672      2.00000
     64     -17.2455      2.00000
     65     -17.2299      2.00000
     66     -17.2145      2.00000
     67     -17.2035      2.00000
     68     -17.2002      2.00000
     69     -17.1930      2.00000
     70     -17.1667      2.00000
     71     -17.1488      2.00000
     72     -17.1375      2.00000
     73     -17.1230      2.00000
     74     -17.1147      2.00000
     75     -17.1082      2.00000
     76     -17.1011      2.00000
     77     -17.0822      2.00000
     78     -17.0732      2.00000
     79     -17.0658      2.00000
     80     -17.0635      2.00000
     81     -17.0450      2.00000
     82     -17.0306      2.00000
     83     -17.0252      2.00000
     84     -17.0163      2.00000
     85     -16.9993      2.00000
     86     -16.9954      2.00000
     87     -16.9896      2.00000
     88     -16.9776      2.00000
     89     -16.9644      2.00000
     90     -16.9566      2.00000
     91     -16.9493      2.00000
     92     -16.9390      2.00000
     93     -16.9341      2.00000
     94     -16.9214      2.00000
     95     -16.9086      2.00000
     96     -16.8915      2.00000
     97     -16.8854      2.00000
     98     -16.8837      2.00000
     99     -16.8685      2.00000
    100     -16.8494      2.00000
    101     -16.8394      2.00000
    102     -16.8299      2.00000
    103     -16.8227      2.00000
    104     -16.8210      2.00000
    105     -16.8124      2.00000
    106     -16.8013      2.00000
    107     -16.7963      2.00000
    108     -16.7689      2.00000
    109     -16.7663      2.00000
    110     -16.7519      2.00000
    111     -16.7454      2.00000
    112     -16.7400      2.00000
    113     -16.7275      2.00000
    114     -16.7175      2.00000
    115     -16.7092      2.00000
    116     -16.7053      2.00000
    117     -16.7002      2.00000
    118     -16.6937      2.00000
    119     -16.6712      2.00000
    120     -16.6505      2.00000
    121     -16.6368      2.00000
    122     -16.6233      2.00000
    123     -16.6114      2.00000
    124     -16.5983      2.00000
    125     -16.5946      2.00000
    126     -16.5883      2.00000
    127     -16.5804      2.00000
    128     -16.5638      2.00000
    129     -16.5537      2.00000
    130     -16.5509      2.00000
    131     -16.5358      2.00000
    132     -16.5076      2.00000
    133     -16.4852      2.00000
    134     -16.4626      2.00000
    135     -16.4395      2.00000
    136     -16.4089      2.00000
    137     -16.3982      2.00000
    138     -16.3808      2.00000
    139     -16.3501      2.00000
    140     -15.7476      2.00000
    141     -15.7004      2.00000
    142     -15.6878      2.00000
    143     -15.6338      2.00000
    144     -15.5650      2.00000
    145     -15.5082      2.00000
    146     -15.5053      2.00000
    147     -15.4865      2.00000
    148     -15.4372      2.00000
    149     -15.4274      2.00000
    150     -15.4211      2.00000
    151     -15.3865      2.00000
    152     -15.3664      2.00000
    153     -15.3497      2.00000
    154     -15.3455      2.00000
    155     -15.3298      2.00000
    156     -15.3026      2.00000
    157     -15.2897      2.00000
    158     -15.2696      2.00000
    159     -15.2521      2.00000
    160     -15.2205      2.00000
    161     -15.2135      2.00000
    162     -15.2050      2.00000
    163     -15.1944      2.00000
    164     -15.1869      2.00000
    165     -15.1847      2.00000
    166     -15.1641      2.00000
    167     -15.1511      2.00000
    168     -15.1447      2.00000
    169     -15.1207      2.00000
    170     -15.1127      2.00000
    171     -15.0979      2.00000
    172     -15.0835      2.00000
    173     -15.0607      2.00000
    174     -15.0568      2.00000
    175     -15.0535      2.00000
    176     -15.0516      2.00000
    177     -15.0150      2.00000
    178     -15.0103      2.00000
    179     -15.0015      2.00000
    180     -14.9770      2.00000
    181     -14.9608      2.00000
    182     -14.9463      2.00000
    183     -14.9370      2.00000
    184     -14.9178      2.00000
    185     -14.9023      2.00000
    186     -14.8982      2.00000
    187     -14.8786      2.00000
    188     -14.8594      2.00000
    189     -14.8462      2.00000
    190     -14.8379      2.00000
    191     -14.8013      2.00000
    192     -14.7788      2.00000
    193     -14.7689      2.00000
    194     -14.7423      2.00000
    195     -14.6499      2.00000
    196     -14.6149      2.00000
    197     -14.5285      2.00000
    198     -14.4714      2.00000
    199      -6.2825      2.00000
    200      -5.3835      2.00000
    201      -5.2842      2.00000
    202      -5.2360      2.00000
    203      -5.1187      2.00000
    204      -5.0519      2.00000
    205      -5.0068      2.00000
    206      -4.9855      2.00000
    207      -4.9537      2.00000
    208      -4.9263      2.00000
    209      -4.9026      2.00000
    210      -4.8124      2.00000
    211      -4.8009      2.00000
    212      -4.7709      2.00000
    213      -4.7058      2.00000
    214      -4.6869      2.00000
    215      -4.6689      2.00000
    216      -4.6150      2.00000
    217      -4.5465      2.00000
    218      -3.5776      2.00000
    219      -3.3926      2.00000
    220      -3.3051      2.00000
    221      -3.2856      2.00000
    222      -3.1698      2.00000
    223      -3.1504      2.00000
    224      -3.1456      2.00000
    225      -3.1208      2.00000
    226      -3.0798      2.00000
    227      -3.0392      2.00000
    228      -3.0157      2.00000
    229      -2.9833      2.00000
    230      -2.9751      2.00000
    231      -2.9656      2.00000
    232      -2.9613      2.00000
    233      -2.9234      2.00000
    234      -2.8951      2.00000
    235      -2.8807      2.00000
    236      -2.8245      2.00000
    237      -2.8054      2.00000
    238      -2.8002      2.00000
    239      -2.7681      2.00000
    240      -2.7516      2.00000
    241      -2.7402      2.00000
    242      -2.7202      2.00000
    243      -2.7157      2.00000
    244      -2.7086      2.00000
    245      -2.6880      2.00000
    246      -2.6819      2.00000
    247      -2.6625      2.00000
    248      -2.6386      2.00000
    249      -2.6228      2.00000
    250      -2.5987      2.00000
    251      -2.5791      2.00000
    252      -2.5533      2.00000
    253      -2.5357      2.00000
    254      -2.5313      2.00000
    255      -2.5057      2.00000
    256      -2.4900      2.00000
    257      -2.4839      2.00000
    258      -2.4649      2.00000
    259      -2.4343      2.00000
    260      -2.4096      2.00000
    261      -2.3956      2.00000
    262      -2.3826      2.00000
    263      -2.3624      2.00000
    264      -2.3356      2.00000
    265      -2.3017      2.00000
    266      -2.2917      2.00000
    267      -2.2826      2.00000
    268      -2.2323      2.00000
    269      -2.2215      2.00000
    270      -2.2136      2.00000
    271      -2.1745      2.00000
    272      -2.1452      2.00000
    273      -2.1233      2.00000
    274      -2.0972      2.00000
    275      -2.0624      2.00000
    276      -1.9465      2.00000
    277      -1.6348      2.00000
    278      -1.3038      2.00000
    279      -1.2004      2.00000
    280      -1.1222      2.00000
    281      -1.0870      2.00000
    282      -1.0339      2.00000
    283      -0.9640      2.00000
    284      -0.9550      2.00000
    285      -0.9377      2.00000
    286      -0.8719      2.00000
    287      -0.8501      2.00000
    288      -0.8196      2.00000
    289      -0.8081      2.00000
    290      -0.7870      2.00000
    291      -0.7560      2.00000
    292      -0.7351      2.00000
    293      -0.7269      2.00000
    294      -0.7137      2.00000
    295      -0.6917      2.00000
    296      -0.6829      2.00000
    297      -0.6503      2.00000
    298      -0.6272      2.00000
    299      -0.6172      2.00000
    300      -0.6082      2.00000
    301      -0.5789      2.00000
    302      -0.5709      2.00000
    303      -0.5545      2.00000
    304      -0.5359      2.00000
    305      -0.5318      2.00000
    306      -0.4869      2.00000
    307      -0.4686      2.00000
    308      -0.4649      2.00000
    309      -0.4560      2.00000
    310      -0.4275      2.00000
    311      -0.4039      2.00000
    312      -0.3998      2.00000
    313      -0.3703      2.00000
    314      -0.3652      2.00000
    315      -0.3510      2.00000
    316      -0.3320      2.00000
    317      -0.3182      2.00000
    318      -0.3094      2.00000
    319      -0.2965      2.00000
    320      -0.2790      2.00000
    321      -0.2750      2.00000
    322      -0.2455      2.00000
    323      -0.2395      2.00000
    324      -0.2345      2.00000
    325      -0.2190      2.00000
    326      -0.2045      2.00000
    327      -0.1733      2.00000
    328      -0.1559      2.00000
    329      -0.1397      2.00000
    330      -0.1348      2.00000
    331      -0.1322      2.00000
    332      -0.1207      2.00000
    333      -0.0778      2.00000
    334      -0.0601      2.00000
    335      -0.0395      2.00000
    336      -0.0186      2.00000
    337      -0.0028      2.00000
    338       0.0034      2.00000
    339       0.0258      2.00000
    340       0.0449      2.00000
    341       0.0554      2.00000
    342       0.0741      2.00000
    343       0.0845      2.00000
    344       0.1294      2.00000
    345       0.1560      2.00000
    346       0.1737      2.00000
    347       0.1859      2.00000
    348       0.2057      2.00000
    349       0.2213      2.00000
    350       0.2387      2.00000
    351       0.2539      2.00000
    352       0.2716      2.00000
    353       0.3028      2.00000
    354       0.3261      2.00000
    355       0.3317      2.00000
    356       0.3701      2.00000
    357       0.3941      2.00000
    358       0.4166      2.00000
    359       0.4411      2.00000
    360       0.4666      2.00000
    361       0.4861      2.00000
    362       0.5107      2.00000
    363       0.5350      2.00000
    364       0.5628      2.00000
    365       0.6306      2.00000
    366       0.6762      2.00000
    367       0.6880      2.00000
    368       0.7096      2.00000
    369       0.7198      2.00000
    370       0.7624      2.00000
    371       0.8317      2.00000
    372       0.8550      2.00000
    373       0.9147      2.00000
    374       0.9615      2.00000
    375       0.9791      2.00000
    376       1.0170      2.00000
    377       1.0311      2.00000
    378       1.0512      2.00000
    379       1.0751      2.00000
    380       1.0789      2.00000
    381       1.1057      2.00000
    382       1.1160      2.00000
    383       1.1422      2.00000
    384       1.1646      2.00000
    385       1.1812      2.00000
    386       1.2065      2.00000
    387       1.2207      2.00000
    388       1.2290      2.00000
    389       1.2541      2.00000
    390       1.2613      2.00000
    391       1.2722      2.00000
    392       1.2855      2.00000
    393       1.2950      2.00000
    394       1.3193      2.00000
    395       1.3310      2.00000
    396       1.3411      2.00000
    397       1.3558      2.00000
    398       1.3865      2.00000
    399       1.3987      2.00000
    400       1.4035      2.00000
    401       1.4100      2.00000
    402       1.4207      2.00000
    403       1.4278      2.00000
    404       1.4479      2.00000
    405       1.4663      2.00000
    406       1.4725      2.00000
    407       1.4837      2.00000
    408       1.4902      2.00000
    409       1.4979      2.00000
    410       1.5087      2.00000
    411       1.5507      2.00000
    412       1.5581      2.00000
    413       1.5811      2.00000
    414       1.5889      2.00000
    415       1.5987      2.00000
    416       1.6208      2.00000
    417       1.6285      2.00000
    418       1.6678      2.00000
    419       1.6810      2.00000
    420       1.7169      2.00000
    421       1.7226      2.00000
    422       1.7294      2.00000
    423       1.7475      2.00000
    424       1.7641      2.00000
    425       1.7802      2.00000
    426       1.8021      2.00000
    427       1.8297      2.00000
    428       1.8816      2.00000
    429       1.9189      2.00000
    430       1.9424      2.00000
    431       1.9947      2.00000
    432       2.0321      2.00000
    433       7.6095      0.00000
    434       7.9442      0.00000
    435       8.0714      0.00000
    436       8.0995      0.00000
    437       8.1281      0.00000
    438       8.1803      0.00000
    439       8.3059      0.00000
    440       8.3849      0.00000
    441       8.4028      0.00000
    442       8.4299      0.00000
    443       8.4549      0.00000
    444       8.4785      0.00000
    445       8.5240      0.00000
    446       8.5835      0.00000
    447       8.6173      0.00000
    448       8.6244      0.00000
    449       8.6457      0.00000
    450       8.7083      0.00000
    451       8.7373      0.00000
    452       8.7659      0.00000
    453       8.7901      0.00000
    454       8.7937      0.00000
    455       8.8215      0.00000
    456       8.8306      0.00000
    457       8.8501      0.00000
    458       8.9009      0.00000
    459       8.9119      0.00000
    460       8.9176      0.00000
    461       8.9448      0.00000
    462       8.9575      0.00000
    463       8.9716      0.00000
    464       8.9978      0.00000
    465       9.0295      0.00000
    466       9.0420      0.00000
    467       9.0677      0.00000
    468       9.0791      0.00000
    469       9.1047      0.00000
    470       9.1246      0.00000
    471       9.1336      0.00000
    472       9.1402      0.00000
    473       9.1606      0.00000
    474       9.1839      0.00000
    475       9.1961      0.00000
    476       9.2066      0.00000
    477       9.2404      0.00000
    478       9.2449      0.00000
    479       9.2591      0.00000
    480       9.2803      0.00000
    481       9.2860      0.00000
    482       9.3048      0.00000
    483       9.3106      0.00000
    484       9.3269      0.00000
    485       9.3396      0.00000
    486       9.3570      0.00000
    487       9.3637      0.00000
    488       9.3805      0.00000
    489       9.3824      0.00000
    490       9.4099      0.00000
    491       9.4285      0.00000
    492       9.4553      0.00000
    493       9.4614      0.00000
    494       9.4734      0.00000
    495       9.4949      0.00000
    496       9.5100      0.00000
    497       9.5180      0.00000
    498       9.5398      0.00000
    499       9.5513      0.00000
    500       9.5577      0.00000
    501       9.5752      0.00000
    502       9.5838      0.00000
    503       9.5914      0.00000
    504       9.6054      0.00000
    505       9.6233      0.00000
    506       9.6317      0.00000
    507       9.6494      0.00000
    508       9.6591      0.00000
    509       9.6753      0.00000
    510       9.6814      0.00000
    511       9.6971      0.00000
    512       9.7146      0.00000
    513       9.7384      0.00000
    514       9.7603      0.00000
    515       9.7932      0.00000
    516       9.8073      0.00000
    517       9.8316      0.00000
    518       9.8545      0.00000
    519       9.8634      0.00000
    520       9.9059      0.00000
    521       9.9356      0.00000
    522       9.9619      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3876      2.00000
      2     -36.2363      2.00000
      3     -36.1954      2.00000
      4     -36.1579      2.00000
      5     -36.1550      2.00000
      6     -36.0962      2.00000
      7     -36.0616      2.00000
      8     -35.9823      2.00000
      9     -35.9678      2.00000
     10     -35.9174      2.00000
     11     -35.9161      2.00000
     12     -35.8569      2.00000
     13     -35.8486      2.00000
     14     -35.8447      2.00000
     15     -35.8116      2.00000
     16     -35.8068      2.00000
     17     -35.7566      2.00000
     18     -35.7236      2.00000
     19     -35.6875      2.00000
     20     -35.6656      2.00000
     21     -35.6581      2.00000
     22     -35.5780      2.00000
     23     -35.5700      2.00000
     24     -35.5625      2.00000
     25     -35.5053      2.00000
     26     -35.5027      2.00000
     27     -35.4948      2.00000
     28     -35.4623      2.00000
     29     -35.4409      2.00000
     30     -35.4379      2.00000
     31     -18.6646      2.00000
     32     -18.5888      2.00000
     33     -18.5647      2.00000
     34     -18.4207      2.00000
     35     -18.3322      2.00000
     36     -18.3255      2.00000
     37     -18.2735      2.00000
     38     -18.2545      2.00000
     39     -18.2178      2.00000
     40     -18.1860      2.00000
     41     -18.1567      2.00000
     42     -18.0879      2.00000
     43     -18.0725      2.00000
     44     -18.0515      2.00000
     45     -18.0239      2.00000
     46     -18.0057      2.00000
     47     -17.9806      2.00000
     48     -17.9248      2.00000
     49     -17.8610      2.00000
     50     -17.6381      2.00000
     51     -17.5446      2.00000
     52     -17.5180      2.00000
     53     -17.5092      2.00000
     54     -17.5004      2.00000
     55     -17.4579      2.00000
     56     -17.3886      2.00000
     57     -17.3745      2.00000
     58     -17.3498      2.00000
     59     -17.3294      2.00000
     60     -17.3239      2.00000
     61     -17.3033      2.00000
     62     -17.2977      2.00000
     63     -17.2806      2.00000
     64     -17.2759      2.00000
     65     -17.2390      2.00000
     66     -17.2237      2.00000
     67     -17.2037      2.00000
     68     -17.1994      2.00000
     69     -17.1908      2.00000
     70     -17.1750      2.00000
     71     -17.1527      2.00000
     72     -17.1341      2.00000
     73     -17.1307      2.00000
     74     -17.1227      2.00000
     75     -17.1030      2.00000
     76     -17.0944      2.00000
     77     -17.0883      2.00000
     78     -17.0750      2.00000
     79     -17.0616      2.00000
     80     -17.0514      2.00000
     81     -17.0488      2.00000
     82     -17.0424      2.00000
     83     -17.0261      2.00000
     84     -17.0133      2.00000
     85     -17.0004      2.00000
     86     -16.9917      2.00000
     87     -16.9790      2.00000
     88     -16.9751      2.00000
     89     -16.9622      2.00000
     90     -16.9593      2.00000
     91     -16.9562      2.00000
     92     -16.9416      2.00000
     93     -16.9324      2.00000
     94     -16.9231      2.00000
     95     -16.8958      2.00000
     96     -16.8884      2.00000
     97     -16.8856      2.00000
     98     -16.8775      2.00000
     99     -16.8678      2.00000
    100     -16.8599      2.00000
    101     -16.8411      2.00000
    102     -16.8399      2.00000
    103     -16.8314      2.00000
    104     -16.8216      2.00000
    105     -16.8089      2.00000
    106     -16.8035      2.00000
    107     -16.7868      2.00000
    108     -16.7722      2.00000
    109     -16.7625      2.00000
    110     -16.7543      2.00000
    111     -16.7470      2.00000
    112     -16.7416      2.00000
    113     -16.7243      2.00000
    114     -16.7175      2.00000
    115     -16.7123      2.00000
    116     -16.7085      2.00000
    117     -16.7014      2.00000
    118     -16.6835      2.00000
    119     -16.6679      2.00000
    120     -16.6404      2.00000
    121     -16.6388      2.00000
    122     -16.6260      2.00000
    123     -16.6124      2.00000
    124     -16.6025      2.00000
    125     -16.5950      2.00000
    126     -16.5864      2.00000
    127     -16.5820      2.00000
    128     -16.5690      2.00000
    129     -16.5513      2.00000
    130     -16.5492      2.00000
    131     -16.5381      2.00000
    132     -16.5079      2.00000
    133     -16.4806      2.00000
    134     -16.4615      2.00000
    135     -16.4452      2.00000
    136     -16.4111      2.00000
    137     -16.3973      2.00000
    138     -16.3775      2.00000
    139     -16.3516      2.00000
    140     -15.7745      2.00000
    141     -15.6943      2.00000
    142     -15.6684      2.00000
    143     -15.6244      2.00000
    144     -15.5660      2.00000
    145     -15.5143      2.00000
    146     -15.5072      2.00000
    147     -15.4764      2.00000
    148     -15.4544      2.00000
    149     -15.4368      2.00000
    150     -15.4082      2.00000
    151     -15.3769      2.00000
    152     -15.3529      2.00000
    153     -15.3451      2.00000
    154     -15.3354      2.00000
    155     -15.3285      2.00000
    156     -15.3168      2.00000
    157     -15.2901      2.00000
    158     -15.2615      2.00000
    159     -15.2496      2.00000
    160     -15.2295      2.00000
    161     -15.2213      2.00000
    162     -15.2074      2.00000
    163     -15.1932      2.00000
    164     -15.1902      2.00000
    165     -15.1874      2.00000
    166     -15.1614      2.00000
    167     -15.1491      2.00000
    168     -15.1439      2.00000
    169     -15.1282      2.00000
    170     -15.1186      2.00000
    171     -15.0926      2.00000
    172     -15.0825      2.00000
    173     -15.0646      2.00000
    174     -15.0563      2.00000
    175     -15.0532      2.00000
    176     -15.0511      2.00000
    177     -15.0170      2.00000
    178     -15.0110      2.00000
    179     -15.0049      2.00000
    180     -14.9774      2.00000
    181     -14.9639      2.00000
    182     -14.9458      2.00000
    183     -14.9315      2.00000
    184     -14.9243      2.00000
    185     -14.8982      2.00000
    186     -14.8958      2.00000
    187     -14.8804      2.00000
    188     -14.8636      2.00000
    189     -14.8417      2.00000
    190     -14.8373      2.00000
    191     -14.8028      2.00000
    192     -14.7773      2.00000
    193     -14.7700      2.00000
    194     -14.7431      2.00000
    195     -14.6491      2.00000
    196     -14.6146      2.00000
    197     -14.5282      2.00000
    198     -14.4714      2.00000
    199      -6.2777      2.00000
    200      -5.4061      2.00000
    201      -5.2909      2.00000
    202      -5.1979      2.00000
    203      -5.1295      2.00000
    204      -5.0526      2.00000
    205      -5.0016      2.00000
    206      -4.9932      2.00000
    207      -4.9559      2.00000
    208      -4.9249      2.00000
    209      -4.8995      2.00000
    210      -4.8142      2.00000
    211      -4.7956      2.00000
    212      -4.7790      2.00000
    213      -4.7083      2.00000
    214      -4.6879      2.00000
    215      -4.6641      2.00000
    216      -4.6130      2.00000
    217      -4.5459      2.00000
    218      -3.5575      2.00000
    219      -3.3787      2.00000
    220      -3.3050      2.00000
    221      -3.2631      2.00000
    222      -3.1686      2.00000
    223      -3.1462      2.00000
    224      -3.1191      2.00000
    225      -3.0993      2.00000
    226      -3.0706      2.00000
    227      -3.0486      2.00000
    228      -3.0386      2.00000
    229      -3.0079      2.00000
    230      -2.9771      2.00000
    231      -2.9733      2.00000
    232      -2.9394      2.00000
    233      -2.9322      2.00000
    234      -2.8829      2.00000
    235      -2.8553      2.00000
    236      -2.8253      2.00000
    237      -2.8079      2.00000
    238      -2.7748      2.00000
    239      -2.7641      2.00000
    240      -2.7531      2.00000
    241      -2.7456      2.00000
    242      -2.7328      2.00000
    243      -2.7249      2.00000
    244      -2.7018      2.00000
    245      -2.6875      2.00000
    246      -2.6743      2.00000
    247      -2.6500      2.00000
    248      -2.6397      2.00000
    249      -2.6200      2.00000
    250      -2.6046      2.00000
    251      -2.5929      2.00000
    252      -2.5771      2.00000
    253      -2.5526      2.00000
    254      -2.5375      2.00000
    255      -2.5254      2.00000
    256      -2.5112      2.00000
    257      -2.4871      2.00000
    258      -2.4526      2.00000
    259      -2.4376      2.00000
    260      -2.4234      2.00000
    261      -2.4010      2.00000
    262      -2.3878      2.00000
    263      -2.3600      2.00000
    264      -2.3564      2.00000
    265      -2.3321      2.00000
    266      -2.2889      2.00000
    267      -2.2759      2.00000
    268      -2.2384      2.00000
    269      -2.2183      2.00000
    270      -2.2128      2.00000
    271      -2.1788      2.00000
    272      -2.1454      2.00000
    273      -2.1259      2.00000
    274      -2.0941      2.00000
    275      -2.0573      2.00000
    276      -1.9481      2.00000
    277      -1.6346      2.00000
    278      -1.4009      2.00000
    279      -1.2094      2.00000
    280      -1.1058      2.00000
    281      -1.0549      2.00000
    282      -1.0022      2.00000
    283      -0.9908      2.00000
    284      -0.9485      2.00000
    285      -0.9238      2.00000
    286      -0.8603      2.00000
    287      -0.8589      2.00000
    288      -0.8149      2.00000
    289      -0.7995      2.00000
    290      -0.7732      2.00000
    291      -0.7538      2.00000
    292      -0.7368      2.00000
    293      -0.7292      2.00000
    294      -0.7024      2.00000
    295      -0.6954      2.00000
    296      -0.6787      2.00000
    297      -0.6504      2.00000
    298      -0.6432      2.00000
    299      -0.6266      2.00000
    300      -0.6082      2.00000
    301      -0.6044      2.00000
    302      -0.5752      2.00000
    303      -0.5570      2.00000
    304      -0.5384      2.00000
    305      -0.5129      2.00000
    306      -0.4932      2.00000
    307      -0.4668      2.00000
    308      -0.4566      2.00000
    309      -0.4437      2.00000
    310      -0.4419      2.00000
    311      -0.4008      2.00000
    312      -0.3905      2.00000
    313      -0.3670      2.00000
    314      -0.3499      2.00000
    315      -0.3442      2.00000
    316      -0.3284      2.00000
    317      -0.3178      2.00000
    318      -0.3106      2.00000
    319      -0.2947      2.00000
    320      -0.2831      2.00000
    321      -0.2663      2.00000
    322      -0.2475      2.00000
    323      -0.2324      2.00000
    324      -0.2214      2.00000
    325      -0.2193      2.00000
    326      -0.1973      2.00000
    327      -0.1784      2.00000
    328      -0.1649      2.00000
    329      -0.1420      2.00000
    330      -0.1321      2.00000
    331      -0.1223      2.00000
    332      -0.1045      2.00000
    333      -0.0830      2.00000
    334      -0.0722      2.00000
    335      -0.0431      2.00000
    336      -0.0192      2.00000
    337      -0.0079      2.00000
    338       0.0038      2.00000
    339       0.0389      2.00000
    340       0.0549      2.00000
    341       0.0588      2.00000
    342       0.0866      2.00000
    343       0.0975      2.00000
    344       0.1152      2.00000
    345       0.1486      2.00000
    346       0.1835      2.00000
    347       0.1875      2.00000
    348       0.2057      2.00000
    349       0.2182      2.00000
    350       0.2375      2.00000
    351       0.2465      2.00000
    352       0.2740      2.00000
    353       0.3001      2.00000
    354       0.3275      2.00000
    355       0.3328      2.00000
    356       0.3738      2.00000
    357       0.3976      2.00000
    358       0.4169      2.00000
    359       0.4393      2.00000
    360       0.4691      2.00000
    361       0.4849      2.00000
    362       0.5130      2.00000
    363       0.5357      2.00000
    364       0.5610      2.00000
    365       0.6295      2.00000
    366       0.6711      2.00000
    367       0.6927      2.00000
    368       0.7002      2.00000
    369       0.7142      2.00000
    370       0.8023      2.00000
    371       0.8493      2.00000
    372       0.8814      2.00000
    373       0.9159      2.00000
    374       0.9261      2.00000
    375       0.9560      2.00000
    376       1.0094      2.00000
    377       1.0421      2.00000
    378       1.0650      2.00000
    379       1.0757      2.00000
    380       1.0857      2.00000
    381       1.0950      2.00000
    382       1.1127      2.00000
    383       1.1237      2.00000
    384       1.1508      2.00000
    385       1.1955      2.00000
    386       1.2046      2.00000
    387       1.2226      2.00000
    388       1.2280      2.00000
    389       1.2434      2.00000
    390       1.2603      2.00000
    391       1.2678      2.00000
    392       1.2876      2.00000
    393       1.3059      2.00000
    394       1.3199      2.00000
    395       1.3295      2.00000
    396       1.3329      2.00000
    397       1.3426      2.00000
    398       1.3700      2.00000
    399       1.3874      2.00000
    400       1.4041      2.00000
    401       1.4061      2.00000
    402       1.4114      2.00000
    403       1.4337      2.00000
    404       1.4464      2.00000
    405       1.4694      2.00000
    406       1.4796      2.00000
    407       1.4847      2.00000
    408       1.4951      2.00000
    409       1.5088      2.00000
    410       1.5162      2.00000
    411       1.5610      2.00000
    412       1.5630      2.00000
    413       1.5826      2.00000
    414       1.5914      2.00000
    415       1.5989      2.00000
    416       1.6187      2.00000
    417       1.6341      2.00000
    418       1.6497      2.00000
    419       1.6817      2.00000
    420       1.7126      2.00000
    421       1.7143      2.00000
    422       1.7294      2.00000
    423       1.7504      2.00000
    424       1.7656      2.00000
    425       1.7822      2.00000
    426       1.7999      2.00000
    427       1.8261      2.00000
    428       1.8840      2.00000
    429       1.9226      2.00000
    430       1.9422      2.00000
    431       1.9941      2.00000
    432       2.0299      2.00000
    433       7.5388      0.00000
    434       7.9472      0.00000
    435       8.0412      0.00000
    436       8.0931      0.00000
    437       8.1325      0.00000
    438       8.1614      0.00000
    439       8.3286      0.00000
    440       8.3453      0.00000
    441       8.4008      0.00000
    442       8.4366      0.00000
    443       8.4900      0.00000
    444       8.5183      0.00000
    445       8.5424      0.00000
    446       8.5739      0.00000
    447       8.6321      0.00000
    448       8.6488      0.00000
    449       8.6523      0.00000
    450       8.6907      0.00000
    451       8.7425      0.00000
    452       8.7458      0.00000
    453       8.7633      0.00000
    454       8.8026      0.00000
    455       8.8212      0.00000
    456       8.8333      0.00000
    457       8.8513      0.00000
    458       8.8778      0.00000
    459       8.9048      0.00000
    460       8.9312      0.00000
    461       8.9506      0.00000
    462       8.9789      0.00000
    463       8.9880      0.00000
    464       9.0061      0.00000
    465       9.0235      0.00000
    466       9.0458      0.00000
    467       9.0589      0.00000
    468       9.1000      0.00000
    469       9.1021      0.00000
    470       9.1220      0.00000
    471       9.1487      0.00000
    472       9.1563      0.00000
    473       9.1745      0.00000
    474       9.1809      0.00000
    475       9.2003      0.00000
    476       9.2240      0.00000
    477       9.2269      0.00000
    478       9.2374      0.00000
    479       9.2664      0.00000
    480       9.2778      0.00000
    481       9.2981      0.00000
    482       9.3009      0.00000
    483       9.3087      0.00000
    484       9.3287      0.00000
    485       9.3352      0.00000
    486       9.3583      0.00000
    487       9.3716      0.00000
    488       9.3827      0.00000
    489       9.3990      0.00000
    490       9.4201      0.00000
    491       9.4258      0.00000
    492       9.4407      0.00000
    493       9.4573      0.00000
    494       9.4742      0.00000
    495       9.4859      0.00000
    496       9.5109      0.00000
    497       9.5317      0.00000
    498       9.5393      0.00000
    499       9.5552      0.00000
    500       9.5673      0.00000
    501       9.5746      0.00000
    502       9.5810      0.00000
    503       9.5984      0.00000
    504       9.6153      0.00000
    505       9.6248      0.00000
    506       9.6425      0.00000
    507       9.6676      0.00000
    508       9.6808      0.00000
    509       9.6934      0.00000
    510       9.6992      0.00000
    511       9.7212      0.00000
    512       9.7365      0.00000
    513       9.7467      0.00000
    514       9.7682      0.00000
    515       9.7881      0.00000
    516       9.8022      0.00000
    517       9.8214      0.00000
    518       9.8645      0.00000
    519       9.9024      0.00000
    520       9.9081      0.00000
    521       9.9542      0.00000
    522       9.9938      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.591  -0.053  -0.035  10.337   0.070
 -0.043   0.054   0.020  -0.053  -8.543  -0.026   0.070  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.148   0.047   0.036
  0.083  -0.105  -0.035  10.337   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.273   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.038   0.110   0.072
  0.522   0.138  -0.082   0.233   0.152  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.037  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.038  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16960.10307-16749.08184-15821.55930    24.78492     9.95262     0.19046
  Hartree  5552.85894  5649.66325  6121.87611     9.11326    15.43834     4.90188
  E(xc)   -4053.95643 -4053.17753 -4048.92163     0.21200     0.08328    -0.00338
  Local   -1870.40254 -2152.08949 -3509.08026   -24.28718   -31.35726    -7.49861
  n-local -2182.93891 -2181.56654 -2199.66071     0.84997     0.16240     0.39390
  augment  1164.27547  1162.65987  1165.98759    -0.75815     0.43021     0.10102
  Kinetic 15137.88567 15108.57854 15077.74059   -14.00577     5.50429     1.84375
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.47739   -51.11026   -49.71413    -4.09095     0.21388    -0.07097
  in kB     -47.40473   -49.97934   -48.61410    -4.00043     0.20915    -0.06940
  external pressure =      -48.67 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.940E+02 0.410E+01 0.101E+03   -.112E+03 0.538E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   -.193E-03 0.492E-03 -.529E-03
   0.995E+02 0.408E+01 0.105E+03   -.119E+03 0.340E+01 -.132E+03   0.193E+02 -.749E+01 0.269E+02   0.409E-03 0.130E-03 0.738E-03
   0.105E+03 0.816E+01 0.907E+02   -.122E+03 0.161E+01 -.117E+03   0.170E+02 -.977E+01 0.263E+02   0.169E-03 0.508E-03 0.779E-04
   -.895E+02 0.234E+01 -.973E+02   0.106E+03 -.134E+02 0.124E+03   -.161E+02 0.111E+02 -.266E+02   0.197E-03 0.398E-03 0.233E-03
   -.108E+03 -.630E+01 -.110E+03   0.126E+03 -.255E+01 0.138E+03   -.174E+02 0.885E+01 -.283E+02   0.558E-03 -.102E-03 0.943E-03
   -.874E+02 -.141E+01 -.101E+03   0.104E+03 -.913E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   0.151E-03 0.351E-03 -.206E-03
   -.509E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.633E+00 0.199E+02 0.267E+02   -.262E-03 -.353E-03 -.496E-03
   -.631E+02 0.838E+02 0.102E+03   0.660E+02 -.105E+03 -.129E+03   -.298E+01 0.208E+02 0.268E+02   -.337E-03 0.346E-03 0.750E-03
   -.673E+02 0.904E+02 0.824E+02   0.674E+02 -.111E+03 -.107E+03   -.188E-01 0.207E+02 0.249E+02   -.355E-03 -.448E-03 -.549E-03
   0.444E+02 -.767E+02 -.915E+02   -.427E+02 0.962E+02 0.118E+03   -.167E+01 -.195E+02 -.261E+02   -.293E-03 0.632E-04 0.196E-03
   0.694E+02 -.919E+02 -.108E+03   -.720E+02 0.113E+03 0.136E+03   0.264E+01 -.207E+02 -.274E+02   -.272E-03 0.159E-04 0.391E-03
   0.454E+02 -.760E+02 -.100E+03   -.446E+02 0.957E+02 0.128E+03   -.775E+00 -.198E+02 -.274E+02   -.305E-03 0.658E-04 -.133E-03
   -.426E+02 -.833E+02 0.100E+03   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   0.505E-03 -.300E-05 -.605E-03
   -.420E+02 -.895E+02 0.101E+03   0.592E+02 0.101E+03 -.128E+03   -.172E+02 -.118E+02 0.269E+02   0.274E-03 -.557E-04 0.405E-03
   -.503E+02 -.932E+02 0.986E+02   0.678E+02 0.104E+03 -.124E+03   -.175E+02 -.103E+02 0.252E+02   0.609E-03 0.120E-04 -.672E-03
   0.432E+02 0.745E+02 -.102E+03   -.606E+02 -.828E+02 0.129E+03   0.174E+02 0.833E+01 -.268E+02   0.400E-03 -.186E-03 0.332E-04
   0.567E+02 0.809E+02 -.118E+03   -.726E+02 -.923E+02 0.144E+03   0.160E+02 0.114E+02 -.254E+02   -.302E-03 -.545E-03 0.989E-03
   0.420E+02 0.775E+02 -.101E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.954E+01 -.275E+02   0.253E-03 -.260E-03 -.489E-03
   -.935E+02 -.387E+01 0.101E+03   0.111E+03 -.547E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.124E-03 0.452E-03 0.190E-03
   -.934E+02 0.570E+01 0.974E+02   0.111E+03 -.153E+02 -.125E+03   -.178E+02 0.956E+01 0.280E+02   0.698E-03 -.176E-03 -.735E-03
   -.917E+02 -.141E+01 0.102E+03   0.109E+03 -.823E+01 -.129E+03   -.174E+02 0.964E+01 0.263E+02   0.159E-03 0.417E-03 -.348E-03
   0.875E+02 -.761E+00 -.101E+03   -.104E+03 0.114E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   -.171E-03 0.520E-03 0.640E-03
   0.860E+02 -.210E+01 -.928E+02   -.101E+03 0.137E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   0.501E-03 0.264E-03 -.344E-03
   0.878E+02 0.184E+01 -.988E+02   -.105E+03 0.860E+01 0.127E+03   0.173E+02 -.104E+02 -.279E+02   -.647E-04 0.500E-03 -.269E-03
   0.523E+02 -.783E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.626E+00 -.200E+02 0.273E+02   -.248E-03 0.924E-04 0.106E-03
   0.542E+02 -.764E+02 0.939E+02   -.548E+02 0.958E+02 -.122E+03   0.605E+00 -.195E+02 0.284E+02   -.267E-03 0.640E-04 -.234E-03
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.965E+02 -.132E+03   0.117E+00 -.195E+02 0.266E+02   -.417E-03 -.535E-04 -.443E-03
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.945E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   -.308E-03 -.343E-03 0.531E-03
   -.512E+02 0.777E+02 -.845E+02   0.492E+02 -.968E+02 0.111E+03   0.199E+01 0.191E+02 -.261E+02   -.430E-03 0.375E-03 -.352E-03
   -.461E+02 0.707E+02 -.987E+02   0.455E+02 -.901E+02 0.127E+03   0.541E+00 0.194E+02 -.284E+02   -.271E-03 -.534E-03 0.342E-03
   0.401E+02 0.826E+02 0.102E+03   -.569E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.323E-03 -.273E-03 0.439E-03
   0.519E+02 0.586E+02 0.929E+02   -.695E+02 -.639E+02 -.122E+03   0.177E+02 0.527E+01 0.287E+02   -.337E-03 0.252E-04 -.145E-02
   0.430E+02 0.784E+02 0.106E+03   -.599E+02 -.880E+02 -.132E+03   0.169E+02 0.961E+01 0.265E+02   0.357E-03 -.160E-03 -.169E-03
   -.429E+02 -.756E+02 -.102E+03   0.604E+02 0.843E+02 0.129E+03   -.175E+02 -.868E+01 -.271E+02   0.561E-03 -.410E-04 0.628E-03
   -.466E+02 -.676E+02 -.107E+03   0.633E+02 0.753E+02 0.133E+03   -.168E+02 -.761E+01 -.263E+02   0.194E-03 0.480E-03 0.109E-03
   -.402E+02 -.746E+02 -.979E+02   0.577E+02 0.828E+02 0.126E+03   -.175E+02 -.817E+01 -.283E+02   0.689E-03 -.189E-03 0.345E-03
   -.650E+02 -.238E+02 0.666E+00   0.907E+02 0.429E+02 -.611E+00   -.258E+02 -.191E+02 -.545E-01   0.375E-03 0.261E-03 0.595E-04
   -.666E+02 -.244E+02 0.172E+01   0.923E+02 0.444E+02 -.139E+01   -.257E+02 -.200E+02 -.328E+00   -.437E-03 -.367E-03 0.325E-03
   -.735E+02 -.204E+02 0.106E+02   0.996E+02 0.387E+02 -.111E+02   -.261E+02 -.183E+02 0.575E+00   0.660E-03 0.296E-03 -.258E-03
   0.666E+02 0.234E+02 0.163E+01   -.925E+02 -.421E+02 -.162E+01   0.260E+02 0.187E+02 -.125E-01   -.175E-03 -.190E-03 0.204E-03
   0.773E+02 0.174E+02 -.226E+01   -.101E+03 -.390E+02 0.204E+01   0.237E+02 0.216E+02 0.216E+00   -.673E-03 -.493E-03 0.155E-03
   0.619E+02 0.237E+02 -.450E+00   -.876E+02 -.429E+02 0.830E+00   0.257E+02 0.192E+02 -.379E+00   -.212E-03 -.177E-03 -.424E-03
   0.520E+02 -.415E+02 -.116E+01   -.815E+02 0.541E+02 0.127E+01   0.295E+02 -.127E+02 -.113E+00   -.454E-03 0.206E-03 0.499E-04
   0.529E+02 -.413E+02 0.143E+01   -.826E+02 0.540E+02 -.180E+01   0.297E+02 -.127E+02 0.368E+00   0.384E-03 0.194E-03 0.337E-03
   0.516E+02 -.420E+02 0.939E+00   -.808E+02 0.555E+02 -.179E+00   0.291E+02 -.136E+02 -.758E+00   -.794E-03 0.352E-03 -.215E-03
   -.514E+02 0.440E+02 0.576E+00   0.806E+02 -.568E+02 -.103E+01   -.292E+02 0.128E+02 0.456E+00   -.162E-05 -.469E-04 0.223E-03
   -.570E+02 0.233E+02 -.711E+01   0.874E+02 -.351E+02 0.705E+01   -.304E+02 0.118E+02 0.600E-01   0.181E-02 -.265E-03 0.148E-03
   -.518E+02 0.438E+02 0.177E+01   0.813E+02 -.565E+02 -.169E+01   -.295E+02 0.127E+02 -.837E-01   -.284E-04 0.227E-04 -.449E-03
   0.108E+02 0.666E+02 -.218E-01   -.705E+01 -.985E+02 0.121E+00   -.377E+01 0.319E+02 -.991E-01   0.812E-04 -.398E-03 0.721E-04
   -.289E+01 0.676E+02 -.682E+01   0.792E+01 -.999E+02 0.774E+01   -.503E+01 0.323E+02 -.921E+00   -.255E-03 0.784E-03 0.175E-03
   0.174E+02 0.701E+02 -.238E+01   -.142E+02 -.102E+03 0.327E+01   -.323E+01 0.317E+02 -.887E+00   -.648E-05 -.131E-03 -.161E-03
   -.964E+01 -.680E+02 -.140E+01   0.601E+01 0.999E+02 0.149E+01   0.363E+01 -.319E+02 -.814E-01   -.388E-04 0.240E-03 0.182E-03
   0.138E+02 -.560E+02 -.301E+01   -.210E+02 0.872E+02 0.276E+01   0.715E+01 -.312E+02 0.247E+00   -.450E-03 0.131E-02 0.178E-03
   -.962E+01 -.667E+02 0.318E+01   0.577E+01 0.986E+02 -.318E+01   0.385E+01 -.319E+02 -.756E-02   0.365E-04 0.194E-03 -.421E-03
   -.858E+02 0.132E+02 0.221E+01   0.114E+03 0.164E+01 -.286E+01   -.285E+02 -.148E+02 0.648E+00   0.438E-03 0.668E-03 0.537E-04
   -.798E+02 0.928E+01 0.155E+02   0.107E+03 0.627E+01 -.184E+02   -.277E+02 -.156E+02 0.287E+01   -.584E-03 0.184E-03 0.167E-03
   -.876E+02 0.137E+02 -.293E+01   0.116E+03 0.115E+01 0.309E+01   -.289E+02 -.148E+02 -.154E+00   -.281E-05 0.502E-03 -.209E-03
   0.844E+02 -.134E+02 0.240E+01   -.113E+03 -.144E+01 -.320E+01   0.285E+02 0.149E+02 0.803E+00   -.562E-04 0.521E-03 0.241E-03
   0.694E+02 0.785E+01 0.338E+01   -.959E+02 -.245E+02 -.401E+01   0.265E+02 0.167E+02 0.643E+00   -.100E-02 -.294E-03 0.287E-03
   0.853E+02 -.126E+02 0.665E+01   -.114E+03 -.224E+01 -.737E+01   0.283E+02 0.149E+02 0.727E+00   -.301E-04 0.374E-03 -.401E-03
   0.319E+02 -.811E+02 0.380E+01   -.589E+02 0.983E+02 -.465E+01   0.270E+02 -.172E+02 0.846E+00   -.657E-03 0.972E-05 0.212E-04
   0.398E+02 -.765E+02 0.722E+01   -.674E+02 0.932E+02 -.947E+01   0.276E+02 -.167E+02 0.225E+01   0.215E-03 -.484E-03 0.224E-03
   0.318E+02 -.851E+02 0.525E+01   -.591E+02 0.103E+03 -.597E+01   0.273E+02 -.177E+02 0.723E+00   -.947E-03 0.186E-03 -.257E-03
   -.348E+02 0.828E+02 0.189E+01   0.620E+02 -.100E+03 -.250E+01   -.272E+02 0.176E+02 0.610E+00   -.178E-03 -.278E-03 0.189E-03
   -.558E+02 0.544E+02 -.169E+02   0.840E+02 -.680E+02 0.184E+02   -.282E+02 0.136E+02 -.148E+01   0.132E-03 -.382E-03 0.329E-03
   -.317E+02 0.804E+02 0.306E+01   0.587E+02 -.977E+02 -.321E+01   -.270E+02 0.173E+02 0.149E+00   -.166E-03 -.314E-03 -.426E-03
   0.554E+02 0.674E+02 0.226E+01   -.568E+02 -.995E+02 -.305E+01   0.141E+01 0.321E+02 0.798E+00   0.314E-03 -.699E-03 0.355E-04
   0.575E+02 0.672E+02 0.105E+02   -.594E+02 -.991E+02 -.121E+02   0.191E+01 0.319E+02 0.156E+01   0.390E-03 0.180E-03 0.315E-03
   0.625E+02 0.678E+02 0.905E+01   -.646E+02 -.999E+02 -.102E+02   0.210E+01 0.321E+02 0.119E+01   0.285E-03 -.904E-03 -.340E-03
   -.546E+02 -.672E+02 0.323E+01   0.561E+02 0.992E+02 -.434E+01   -.144E+01 -.320E+02 0.111E+01   0.334E-03 -.328E-03 0.228E-03
   -.450E+02 -.647E+02 -.280E+02   0.457E+02 0.965E+02 0.337E+02   -.733E+00 -.317E+02 -.573E+01   0.476E-03 0.130E-02 0.654E-03
   -.533E+02 -.676E+02 0.204E+01   0.547E+02 0.996E+02 -.203E+01   -.136E+01 -.320E+02 -.973E-02   0.283E-03 -.397E-03 -.415E-03
   -.552E-01 0.135E+00 0.302E+02   0.309E-01 0.347E-02 -.631E+02   0.248E-01 -.138E+00 0.329E+02   0.306E-04 0.728E-04 0.199E-03
   -.156E+02 -.334E+02 0.268E+02   0.265E+02 0.574E+02 -.465E+02   -.109E+02 -.240E+02 0.198E+02   -.839E-03 -.174E-02 0.239E-02
   0.108E+00 0.217E+01 0.508E+02   -.479E+00 -.254E+01 -.833E+02   0.370E+00 0.369E+00 0.325E+02   -.150E-04 0.371E-04 0.145E-04
   0.137E-01 -.218E+01 0.235E+02   0.336E+00 0.310E+01 -.564E+02   -.349E+00 -.919E+00 0.329E+02   0.866E-04 0.411E-04 -.368E-04
   0.361E+02 0.822E+02 -.473E+02   -.479E+02 -.112E+03 0.635E+02   0.118E+02 0.301E+02 -.162E+02   -.574E-03 -.108E-02 -.168E-02
   0.424E-01 0.286E+00 0.305E+02   -.267E+00 -.486E+00 -.633E+02   0.225E+00 0.199E+00 0.328E+02   -.726E-05 0.449E-04 -.525E-03
   0.107E+03 0.459E+02 0.304E+01   -.105E+03 -.467E+02 -.302E+01   -.195E+01 0.807E+00 -.132E-01   0.406E-03 -.265E-03 0.103E-03
   0.111E+03 0.562E+02 0.107E+02   -.109E+03 -.558E+02 -.109E+02   -.250E+01 -.359E+00 0.184E+00   0.637E-03 0.235E-03 0.759E-03
   0.115E+03 0.363E+02 0.421E+02   -.113E+03 -.376E+02 -.406E+02   -.189E+01 0.126E+01 -.159E+01   0.425E-03 -.168E-03 -.312E-03
   -.105E+03 -.443E+02 -.388E+01   0.103E+03 0.451E+02 0.350E+01   0.190E+01 -.841E+00 0.374E+00   0.552E-03 -.517E-04 0.352E-03
   -.127E+03 -.688E+02 -.584E+01   0.124E+03 0.678E+02 0.674E+01   0.323E+01 0.990E+00 -.896E+00   0.402E-03 -.336E-03 -.124E-03
   -.107E+03 -.482E+02 0.115E+02   0.105E+03 0.489E+02 -.111E+02   0.201E+01 -.731E+00 -.453E+00   0.495E-03 -.223E-03 -.829E-03
   -.964E+02 0.703E+02 0.308E+01   0.961E+02 -.682E+02 -.307E+01   0.327E+00 -.210E+01 -.473E-02   0.119E-04 0.602E-03 0.540E-04
   -.997E+02 0.657E+02 -.578E+00   0.988E+02 -.637E+02 -.230E+00   0.955E+00 -.202E+01 0.809E+00   -.800E-04 0.281E-03 0.956E-03
   -.103E+03 0.726E+02 0.288E+02   0.103E+03 -.706E+02 -.278E+02   0.252E-01 -.202E+01 -.953E+00   -.858E-05 0.460E-03 -.334E-03
   0.936E+02 -.748E+02 -.342E+01   -.933E+02 0.727E+02 0.302E+01   -.282E+00 0.215E+01 0.402E+00   -.341E-04 0.601E-03 0.242E-03
   0.108E+03 -.430E+02 -.162E+02   -.106E+03 0.410E+02 0.163E+02   -.213E+01 0.195E+01 -.452E-01   0.190E-03 0.351E-03 0.108E-03
   0.929E+02 -.691E+02 0.122E+02   -.925E+02 0.670E+02 -.118E+02   -.346E+00 0.208E+01 -.452E+00   -.101E-03 0.558E-03 -.788E-03
   -.106E+02 -.118E+03 0.393E+01   0.895E+01 0.116E+03 -.391E+01   0.161E+01 0.132E+01 -.216E-01   -.332E-03 -.113E-03 0.639E-04
   0.136E+02 -.116E+03 -.745E+01   -.142E+02 0.114E+03 0.658E+01   0.591E+00 0.205E+01 0.876E+00   -.459E-03 -.233E-03 0.748E-03
   -.140E+02 -.125E+03 0.313E+02   0.122E+02 0.123E+03 -.305E+02   0.182E+01 0.120E+01 -.776E+00   -.423E-03 -.282E-03 -.218E-03
   0.108E+02 0.118E+03 -.562E+01   -.910E+01 -.116E+03 0.519E+01   -.166E+01 -.138E+01 0.428E+00   -.302E-03 -.237E-03 0.158E-03
   -.537E+02 0.106E+03 -.998E+01   0.526E+02 -.103E+03 0.104E+02   0.104E+01 -.255E+01 -.381E+00   -.713E-03 -.168E-03 0.285E-03
   0.119E+02 0.116E+03 0.121E+02   -.103E+02 -.114E+03 -.116E+02   -.160E+01 -.138E+01 -.489E+00   -.342E-03 -.233E-03 -.886E-03
   -.723E+01 0.279E+01 -.589E+02   0.729E+01 -.280E+01 0.585E+02   -.558E-01 0.143E-01 0.325E+00   -.271E-05 0.429E-05 0.307E-03
   0.252E+01 0.178E+02 -.437E+02   -.223E+01 -.178E+02 0.442E+02   -.285E+00 -.338E-01 -.516E+00   0.713E-04 0.208E-04 0.137E-03
   0.222E+00 0.214E+01 -.485E+02   -.180E+00 -.210E+01 0.488E+02   -.422E-01 -.457E-01 -.309E+00   -.109E-04 -.166E-04 -.307E-03
   0.109E+02 0.517E+01 0.436E+02   -.107E+02 -.497E+01 -.443E+02   -.131E+00 -.201E+00 0.617E+00   -.170E-04 0.253E-04 0.403E-03
   0.937E+01 -.128E+02 0.552E+02   -.960E+01 0.128E+02 -.544E+02   0.232E+00 0.633E-01 -.772E+00   -.962E-04 0.179E-04 -.328E-03
   0.920E+00 -.331E+00 0.554E+02   -.884E+00 0.314E+00 -.554E+02   -.359E-01 0.184E-01 -.155E-01   0.418E-04 -.462E-04 -.453E-03
   0.279E+01 -.557E+00 -.620E+02   -.272E+01 0.524E+00 0.617E+02   -.640E-01 0.340E-01 0.293E+00   0.134E-04 -.152E-03 0.356E-03
   0.638E+01 -.170E+02 -.591E+02   -.682E+01 0.168E+02 0.587E+02   0.441E+00 0.150E+00 0.407E+00   0.223E-04 0.173E-04 0.797E-03
   0.216E+01 0.353E+01 -.315E+02   -.204E+01 -.342E+01 0.326E+02   -.116E+00 -.108E+00 -.104E+01   -.762E-04 0.877E-04 -.831E-03
   -.509E+01 0.192E+01 0.438E+02   0.503E+01 -.191E+01 -.444E+02   0.647E-01 -.616E-02 0.522E+00   -.528E-04 0.573E-04 0.144E-03
   -.120E+02 -.110E+02 0.257E+02   0.118E+02 0.105E+02 -.268E+02   0.225E+00 0.513E+00 0.114E+01   0.133E-03 -.117E-03 0.677E-03
   0.274E+01 0.298E+01 0.737E+02   -.264E+01 -.291E+01 -.731E+02   -.101E+00 -.692E-01 -.655E+00   0.313E-04 -.194E-03 -.830E-03
   0.101E+02 0.413E+02 0.102E+01   -.111E+02 -.406E+02 -.907E+00   0.998E+00 -.746E+00 -.117E+00   0.591E-05 0.658E-03 0.855E-04
   0.716E+01 0.377E+02 0.507E+01   -.829E+01 -.372E+02 -.501E+01   0.113E+01 -.452E+00 -.605E-01   -.684E-04 0.789E-03 0.182E-03
   0.114E+02 0.434E+02 -.735E+00   -.124E+02 -.424E+02 0.123E+01   0.100E+01 -.936E+00 -.490E+00   -.534E-04 0.740E-03 -.179E-03
   -.870E+01 -.416E+02 0.154E+01   0.973E+01 0.408E+02 -.163E+01   -.103E+01 0.822E+00 0.987E-01   0.182E-04 0.740E-03 0.172E-03
   -.149E+02 -.308E+02 -.111E+01   0.167E+02 0.298E+02 0.115E+01   -.179E+01 0.999E+00 -.377E-01   -.448E-04 0.595E-03 0.127E-03
   -.867E+01 -.415E+02 0.346E+01   0.973E+01 0.407E+02 -.315E+01   -.106E+01 0.770E+00 -.307E+00   0.759E-04 0.594E-03 -.468E-03
   -.411E+02 -.130E+02 0.148E+01   0.410E+02 0.118E+02 -.137E+01   0.149E+00 0.129E+01 -.104E+00   -.435E-03 -.328E-03 0.540E-04
   -.439E+02 -.813E+01 0.526E+01   0.439E+02 0.721E+01 -.541E+01   0.675E-01 0.926E+00 0.153E+00   -.668E-03 -.222E-03 0.384E-03
   -.463E+02 -.174E+02 0.102E+01   0.458E+02 0.160E+02 -.383E+00   0.539E+00 0.144E+01 -.637E+00   -.409E-03 -.292E-03 -.250E-03
   0.422E+02 0.141E+02 0.322E+01   -.418E+02 -.129E+02 -.340E+01   -.327E+00 -.127E+01 0.176E+00   -.366E-03 -.700E-04 0.226E-03
   0.461E+02 -.143E+01 -.592E+01   -.462E+02 0.350E+01 0.572E+01   0.749E-01 -.207E+01 0.200E+00   -.471E-03 -.376E-03 0.130E-03
   0.403E+02 0.121E+02 0.315E+01   -.401E+02 -.108E+02 -.285E+01   -.137E+00 -.128E+01 -.305E+00   -.446E-03 -.220E-03 -.485E-03
   0.315E+02 -.287E+02 0.370E+00   -.304E+02 0.292E+02 -.249E+00   -.114E+01 -.505E+00 -.120E+00   0.485E-03 -.252E-03 0.365E-05
   0.258E+02 -.261E+02 -.136E+01   -.252E+02 0.268E+02 0.602E+00   -.607E+00 -.666E+00 0.752E+00   0.799E-03 0.752E-04 0.540E-03
   0.328E+02 -.290E+02 0.458E+01   -.316E+02 0.294E+02 -.394E+01   -.112E+01 -.410E+00 -.636E+00   0.531E-03 -.402E-03 -.164E-03
   -.311E+02 0.277E+02 -.481E+00   0.298E+02 -.282E+02 0.352E+00   0.123E+01 0.548E+00 0.131E+00   0.478E-03 -.416E-03 0.243E-03
   -.179E+02 0.173E+02 -.152E+02   0.177E+02 -.175E+02 0.134E+02   0.261E+00 0.237E+00 0.175E+01   0.840E-03 0.147E-04 -.593E-04
   -.308E+02 0.295E+02 0.315E+01   0.297E+02 -.300E+02 -.275E+01   0.116E+01 0.508E+00 -.402E+00   0.335E-03 -.323E-03 -.590E-03
   0.777E+00 0.926E+00 -.772E+02   -.860E+00 -.113E+01 0.851E+02   0.845E-01 0.207E+00 -.783E+01   0.121E-04 -.107E-04 0.442E-05
   -.102E+02 -.164E+02 -.356E+02   0.121E+02 0.211E+02 0.390E+02   -.190E+01 -.474E+01 -.341E+01   -.582E-04 -.126E-03 -.540E-04
   -.273E+00 -.253E+00 -.754E+02   0.318E+00 0.297E+00 0.833E+02   -.440E-01 -.434E-01 -.785E+01   -.121E-05 0.474E-05 -.476E-04
   0.138E-01 0.356E+00 -.751E+02   -.134E-01 -.389E+00 0.830E+02   0.108E-03 0.335E-01 -.786E+01   0.677E-05 0.999E-05 0.302E-04
   -.165E+01 -.750E+01 0.581E+02   0.201E+01 0.868E+01 -.653E+02   -.367E+00 -.121E+01 0.722E+01   -.608E-04 -.123E-03 0.139E-03
   -.560E+00 -.136E+00 -.713E+02   0.627E+00 0.186E+00 0.791E+02   -.669E-01 -.496E-01 -.787E+01   -.281E-06 0.606E-05 -.600E-04
   0.190E+02 0.399E+02 -.440E+02   -.216E+02 -.457E+02 0.486E+02   0.258E+01 0.575E+01 -.461E+01   -.736E-04 -.172E-03 0.198E-03
 -----------------------------------------------------------------------------------------------
   -.175E+01 -.307E+01 -.100E+03   0.185E-12 0.256E-12 -.711E-12   0.175E+01 0.307E+01 0.100E+03   0.858E-03 0.224E-02 0.187E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84426      0.67920      0.43173        -0.000047      0.001021     -0.000141
      2.73736      0.59929      7.40032        -0.005317     -0.001209      0.002756
      2.89829      0.69476     14.24406        -0.000839      0.000148     -0.000154
      1.86516      7.53415      6.39143         0.001808      0.002407      0.000170
      2.00203      7.57894     13.29157        -0.001091      0.001056      0.000127
      1.87178      7.54783     20.21820        -0.000895      0.000786     -0.000264
      7.54577      2.10741      0.43560         0.000759      0.000021     -0.000072
      7.60634      2.08557      7.37326         0.004472     -0.000113      0.003213
      7.48688      2.11565     14.26582         0.000205     -0.001605     -0.000701
     -2.66056      6.11511      6.37137         0.001169      0.001751     -0.000504
     -2.84775      6.21957     13.26516        -0.000544      0.000032     -0.000827
     -2.70546      6.12939     20.21249         0.000565     -0.000054     -0.000398
      3.94330      5.46769      0.43872         0.000646      0.001358     -0.000045
      3.96537      5.54353      7.38517         0.002283      0.003501      0.000359
      3.95433      5.45975     14.27951         0.001097      0.003315      0.002035
      0.82169      2.87208      6.41100         0.001506      0.000974      0.002249
      0.77572      2.46069     13.10410        -0.000159     -0.010196     -0.009607
      0.82343      2.84121     20.20217         0.000747     -0.000470     -0.001613
      1.94118      7.59007      3.89273        -0.000051      0.001747      0.000961
      2.01350      7.57088     10.80053        -0.006308     -0.002392     -0.000890
      1.94370      7.58435     17.71940         0.000869      0.000632      0.000434
      2.90271      0.72009      2.93349         0.000350      0.001424      0.001102
      2.96301      0.74465      9.88470         0.002300      0.002337      0.001453
      2.87981      0.71903     16.75004        -0.000885      0.001778      0.000739
     -2.75310      6.14337      3.87530         0.002330      0.000432     -0.000405
     -2.76911      6.14581     10.78162         0.007109     -0.003656     -0.001050
     -2.74957      6.13809     17.71009        -0.000393      0.000408      0.000059
      7.46658      2.14624      2.93586         0.000166      0.000392      0.001269
      7.37046      2.21770      9.85419        -0.002694      0.002928      0.002076
      7.48153      2.17931     16.76391        -0.000255      0.000235      0.000595
      0.82632      2.76769      3.90618         0.000564     -0.000072      0.002253
      0.84656      2.97242     10.67465         0.004348      0.013704     -0.005742
      0.82502      2.82572     17.69754         0.000227      0.000341     -0.001300
      3.95186      5.38228      2.94000         0.000876      0.000675      0.001033
      3.94141      5.41559      9.88978         0.001503      0.009642      0.000249
      3.94158      5.33391     16.77721         0.000179     -0.003482      0.002570
     -0.84321      4.01812      1.68312        -0.000002      0.000009      0.000560
     -0.89180      4.06558      8.59861        -0.002814      0.001789      0.000823
     -0.82534      4.00778     15.45196         0.001055     -0.001812     -0.000719
      5.61803      4.25302      5.13658         0.000313      0.001229     -0.000317
      5.69454      4.17575     12.05051        -0.002098      0.000337     -0.000708
      5.62465      4.24136     18.96805        -0.000469     -0.000327      0.000827
      1.70853      5.51701      1.68886         0.001047      0.000517      0.000818
      1.71732      5.55098      8.60945         0.003031      0.003044     -0.000963
      1.71183      5.54343     15.51549         0.001465      0.001447      0.001652
      3.05816      2.72301      5.15255         0.001514     -0.000184      0.001104
      3.06271      2.68862     11.99867         0.003791      0.001089     -0.002130
      3.06309      2.74282     18.94860         0.000758      0.000135     -0.000092
     -0.86036      6.98805      1.68122         0.000553      0.002010      0.000385
     -0.85022      6.97829      8.63685         0.000207      0.003474      0.000012
     -0.86386      6.99308     15.51241        -0.001428      0.002042      0.002063
      5.64737      1.28030      5.14701         0.000893      0.003445      0.001186
      5.65878      1.25314     12.03798        -0.000674      0.002399     -0.000213
      5.63926      1.27864     18.95510        -0.000167      0.001673      0.000100
      5.02683      1.02718      1.64301         0.001192      0.001618      0.000153
      4.99714      1.03252      8.47630        -0.001303      0.002281     -0.004207
      5.04076      1.02891     15.50196         0.000005      0.000753      0.000493
     -0.25210      7.24397      5.09498         0.001444      0.002191      0.002048
     -0.14247      7.18701     12.03889        -0.003135      0.001405      0.003539
     -0.24704      7.23810     18.91461         0.000595      0.000690     -0.000291
      6.14858      3.83104      1.63410        -0.000016      0.000935     -0.000010
      6.11933      3.84154      8.45538        -0.000501      0.001222     -0.003072
      6.15083      3.86635     15.46221         0.000255      0.000788     -0.000859
     -1.36961      4.41109      5.08510         0.000554      0.000709      0.000831
     -1.35125      4.54333     12.11116         0.000092     -0.003117      0.004396
     -1.36939      4.43090     18.93991        -0.000102      0.000476      0.000237
      3.15181      3.39683      1.64042         0.000393      0.000005      0.000206
      3.15973      3.43494      8.53905         0.001983      0.003905      0.002360
      3.10489      3.39059     15.42385        -0.001629     -0.000760     -0.003082
      1.62126      4.84921      5.09928         0.000729     -0.000453      0.000987
      1.60378      4.75412     12.26024         0.000864     -0.000552      0.009911
      1.61582      4.86222     18.94228        -0.000193     -0.000529      0.000638
      4.77571      8.26475      1.91134         0.000457      0.000797      0.000530
      4.73983      8.23103      9.05751        -0.003302     -0.005727      0.026315
      4.76744      8.26564     15.85369        -0.000412     -0.000348      0.001853
      4.77605      8.25331      5.36862         0.000937      0.000882     -0.000700
      0.08978      0.26123     11.87699        -0.005962     -0.011254     -0.010484
      4.77650      8.26434     19.16304         0.000035      0.000069      0.000551
      1.19313      2.06337      1.66179        -0.000143      0.001064      0.000246
      1.18435      2.03690      8.55619        -0.000469      0.000285      0.004147
      1.17292      2.02231     15.52496        -0.001656     -0.000669     -0.003121
      3.57516      6.19115      5.10188         0.000173      0.001366      0.000037
      3.55906      6.11836     12.11683         0.000108      0.003245      0.003635
      3.57407      6.19022     18.96628        -0.000145      0.000224      0.000280
      2.38427      8.26725      1.66222         0.000401      0.000440      0.000086
      7.10846      0.01928      8.52909        -0.002436      0.002136      0.002552
      7.18811      0.01070     15.54459        -0.000241     -0.000484      0.000093
     -2.38943      8.26388      5.09193         0.000607      0.001026     -0.000099
     -2.15740      8.24474     12.04815        -0.004820     -0.000149      0.000340
     -2.37776      8.26701     18.96004         0.000031      0.000493      0.000025
      5.96818      6.19349      1.65777         0.000688      0.000892     -0.000150
     -3.46914      6.18628      8.50940         0.008359      0.000487      0.000931
      5.94191      6.22282     15.53655         0.000218      0.000527     -0.000111
      8.35604      2.05097      5.09483         0.000483      0.000706      0.000581
      7.97103      2.28149     12.04578         0.004078     -0.004035      0.000498
      8.35327      2.06982     18.96287         0.000211      0.000210     -0.000143
      0.00950      5.51300      6.83369         0.001828      0.000780      0.001275
      0.01145      5.57705     13.84961        -0.001349      0.002182      0.001705
      0.00164      5.51864     20.69377         0.000209      0.000927      0.000338
      4.75699      2.77661      6.78680        -0.000525      0.003837     -0.000326
      4.74246      2.73373     13.78949         0.000345     -0.000086     -0.001003
      4.77154      2.74783     20.66600         0.000148      0.000482     -0.000096
      4.77746      2.75128      3.38215         0.000685      0.000941     -0.000103
      4.75351      2.74683     10.25199         0.001620     -0.000482      0.000861
      4.77599      2.77958     17.25728        -0.000446      0.001211     -0.000352
     -0.00424      5.51024      3.36842         0.000350      0.001459      0.000449
      0.04702      5.44062     10.29783         0.001241      0.000444      0.002651
     -0.00331      5.49381     17.24254         0.000264     -0.000375      0.000092
      3.67397      0.24607      1.67195         0.000738     -0.001439      0.000051
      3.66103      0.23102      8.59224         0.000108     -0.002200     -0.000298
      3.68577      0.25420     15.51479        -0.000173     -0.002285      0.001308
      1.10313      8.01994      5.12551         0.001418     -0.000595      0.001222
      1.19117      8.00275     12.04067        -0.002927     -0.002663      0.001053
      1.10553      8.02002     18.95492         0.000159     -0.001428      0.001538
      7.50006      3.04763      1.67153         0.002316      0.002385      0.000202
      7.47494      3.07459      8.55909         0.003644      0.003832     -0.000694
      7.49025      3.06847     15.49885         0.001957      0.000933      0.000242
     -2.71223      5.20655      5.11046         0.002583      0.001234     -0.000899
     -2.74497      5.26243     12.05167         0.003301     -0.000176      0.000459
     -2.72142      5.21400     18.96111         0.001511      0.001256      0.001844
      3.15406      4.95893      1.67659        -0.001562      0.001786      0.000660
      3.16503      4.99809      8.59600        -0.002059      0.005875     -0.001490
      3.14236      4.94978     15.50787        -0.003099      0.002086      0.000643
      1.61294      3.28709      5.13801        -0.001293      0.001918      0.001509
      1.60663      3.21694     12.00128        -0.000919      0.002752     -0.002612
      1.61661      3.29945     18.95168        -0.000981      0.000860      0.001641
      4.76561      8.22754      6.34622         0.000911      0.000454     -0.000659
      0.41057      1.08348     12.40938        -0.001330     -0.006908     -0.025675
     -4.76990      8.26988     20.14190         0.000216      0.000580     -0.000424
      4.77582      8.26055      2.88959         0.000446      0.000834      0.001077
      0.15056      0.45237     10.89351        -0.014880     -0.037435     -0.022639
     -4.77594      8.27229     16.83330         0.000067      0.000418      0.001670
      4.41727      7.50833      9.63537        -0.016520     -0.039257     -0.013765
 -----------------------------------------------------------------------------------
    total drift:                                0.003765      0.000595     -0.002434


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.68598983 eV

  energy  without entropy=     -941.68598983  energy(sigma->0) =     -941.68598983
 
 d Force = 0.1317482E-03[ 0.122E-03, 0.142E-03]  d Energy = 0.1311336E-03 0.615E-06
 d Force = 0.1411497E+00[ 0.141E+00, 0.141E+00]  d Ewald  = 0.1411496E+00 0.452E-07


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.47739     -4.09095     -0.07097
     -4.09095    -51.11026      0.21388
     -0.07097      0.21388    -49.71413
  FORCES: max atom, RMS     0.046210    0.007545
  FORCE total and by dimension    0.087009    0.039257
  Stress total and by dimension   86.414023   51.110259
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.365E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.9400
 eigenvalue spectrum of G is  0.4412  7.4389


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


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

 real space projection operators:
  total allocation   :      61451.98 KBytes
  max/ min on nodes  :       5759.50       4790.34

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    7.08: real time    7.11


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.55: real time    1.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  4356
 total energy-change (2. order) :-0.1387353E-03  (-0.5918341E-03)
 number of electron     864.0000045 magnetization 
 augmentation part      122.8825781 magnetization 

 Broyden mixing:
  rms(total) = 0.17905E-02    rms(broyden)= 0.17817E-02
  rms(prec ) = 0.18191E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.36667994
  -Hartree energ DENC   =    -17324.33213554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96927552
  PAW double counting   =    101787.52960247  -101784.02767027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.52692177
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68612904 eV

  energy without entropy =     -941.68612904  energy(sigma->0) =     -941.68612904


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4124
 total energy-change (2. order) :-0.1256783E-04  (-0.1404150E-04)
 number of electron     864.0000045 magnetization 
 augmentation part      122.8825939 magnetization 

 Broyden mixing:
  rms(total) = 0.82729E-03    rms(broyden)= 0.82491E-03
  rms(prec ) = 0.86391E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0181
  1.0181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.36667994
  -Hartree energ DENC   =    -17324.32304816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96865629
  PAW double counting   =    101786.42064772  -101782.91856554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.53555247
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68614161 eV

  energy without entropy =     -941.68614161  energy(sigma->0) =     -941.68614161


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.56: real time    0.56
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.97

 eigenvalue-minimisations  :  2962
 total energy-change (2. order) : 0.1317268E-05  (-0.3940000E-06)
 number of electron     864.0000045 magnetization 
 augmentation part      122.8825991 magnetization 

 Broyden mixing:
  rms(total) = 0.48835E-03    rms(broyden)= 0.48805E-03
  rms(prec ) = 0.51067E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6170
  1.0080  2.2260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.36667994
  -Hartree energ DENC   =    -17324.31920728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96849723
  PAW double counting   =    101786.16522366  -101782.66291574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.53945870
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68614029 eV

  energy without entropy =     -941.68614029  energy(sigma->0) =     -941.68614029


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.51: real time    0.51
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.87

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.2297020E-06  (-0.2811377E-06)
 number of electron     864.0000045 magnetization 
 augmentation part      122.8825991 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.36667994
  -Hartree energ DENC   =    -17324.31650778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96846796
  PAW double counting   =    101785.84016299  -101782.33756464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.54241913
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68614006 eV

  energy without entropy =     -941.68614006  energy(sigma->0) =     -941.68614006


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




 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 -71.2473       2 -71.6102       3 -71.5906       4 -71.3727       5 -71.8035
       6 -71.2433       7 -71.2381       8 -71.6058       9 -71.6173      10 -71.4024
      11 -71.7641      12 -71.2564      13 -71.2493      14 -71.5144      15 -71.6000
      16 -71.3684      17 -72.1153      18 -71.2446      19 -71.3287      20 -71.8151
      21 -71.3101      22 -71.2307      23 -71.6354      24 -71.4595      25 -71.3373
      26 -71.7365      27 -71.3199      28 -71.2243      29 -71.6936      30 -71.4392
      31 -71.3293      32 -71.7725      33 -71.3281      34 -71.2323      35 -71.6913
      36 -71.4556      37 -71.4627      38 -71.8056      39 -71.7837      40 -71.6016
      41 -72.0612      42 -71.5208      43 -71.4675      44 -71.7538      45 -71.7522
      46 -71.6062      47 -71.9937      48 -71.5192      49 -71.4661      50 -71.8020
      51 -71.7808      52 -71.5820      53 -72.1219      54 -71.5058      55 -71.4423
      56 -71.8450      57 -71.7177      58 -71.5552      59 -72.1395      60 -71.4899
      61 -71.4393      62 -71.8072      63 -71.7025      64 -71.5504      65 -72.0757
      66 -71.4993      67 -71.4471      68 -71.7663      69 -71.7437      70 -71.5661
      71 -72.0766      72 -71.4955      73 -70.9194      74 -71.4923      75 -71.0971
      76 -71.0685      77 -73.5638      78 -70.9761      79 -44.3393      80 -44.8675
      81 -44.6864      82 -44.4460      83 -45.2729      84 -44.3783      85 -44.3135
      86 -44.7296      87 -44.5316      88 -44.4541      89 -44.9555      90 -44.3802
      91 -44.3156      92 -44.7925      93 -44.5393      94 -44.4385      95 -45.0912
      96 -44.3699      97 -44.8602      98 -44.9301      99 -44.6433     100 -44.7127
     101 -45.0393     102 -44.5680     103 -44.7037     104 -45.0845     105 -44.8070
     106 -44.6063     107 -45.0427     108 -44.7306     109 -86.2814     110 -86.6530
     111 -86.5632     112 -86.3930     113 -86.8916     114 -86.3236     115 -86.2779
     116 -86.6531     117 -86.5672     118 -86.4070     119 -86.8329     120 -86.3336
     121 -86.2842     122 -86.6254     123 -86.5703     124 -86.4049     125 -86.9283
     126 -86.3334     127 -35.8154     128 -36.6211     129 -35.6927     130 -35.6484
     131 -36.7948     132 -35.7273     133 -36.3227
 
 
 
 E-fermi :   2.2851     XC(G=0): -10.0017     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3875      2.00000
      2     -36.2361      2.00000
      3     -36.1951      2.00000
      4     -36.1583      2.00000
      5     -36.1547      2.00000
      6     -36.0961      2.00000
      7     -36.0617      2.00000
      8     -35.9829      2.00000
      9     -35.9681      2.00000
     10     -35.9172      2.00000
     11     -35.9163      2.00000
     12     -35.8571      2.00000
     13     -35.8487      2.00000
     14     -35.8445      2.00000
     15     -35.8114      2.00000
     16     -35.8068      2.00000
     17     -35.7568      2.00000
     18     -35.7239      2.00000
     19     -35.6872      2.00000
     20     -35.6655      2.00000
     21     -35.6580      2.00000
     22     -35.5780      2.00000
     23     -35.5700      2.00000
     24     -35.5626      2.00000
     25     -35.5052      2.00000
     26     -35.5026      2.00000
     27     -35.4947      2.00000
     28     -35.4624      2.00000
     29     -35.4410      2.00000
     30     -35.4380      2.00000
     31     -18.6435      2.00000
     32     -18.6058      2.00000
     33     -18.5583      2.00000
     34     -18.3939      2.00000
     35     -18.3468      2.00000
     36     -18.3053      2.00000
     37     -18.2842      2.00000
     38     -18.2693      2.00000
     39     -18.2397      2.00000
     40     -18.2068      2.00000
     41     -18.1270      2.00000
     42     -18.0768      2.00000
     43     -18.0698      2.00000
     44     -18.0667      2.00000
     45     -18.0140      2.00000
     46     -18.0065      2.00000
     47     -17.9777      2.00000
     48     -17.8960      2.00000
     49     -17.8937      2.00000
     50     -17.6786      2.00000
     51     -17.5780      2.00000
     52     -17.5301      2.00000
     53     -17.5216      2.00000
     54     -17.4754      2.00000
     55     -17.4357      2.00000
     56     -17.4200      2.00000
     57     -17.3941      2.00000
     58     -17.3568      2.00000
     59     -17.3428      2.00000
     60     -17.3229      2.00000
     61     -17.3020      2.00000
     62     -17.2880      2.00000
     63     -17.2833      2.00000
     64     -17.2599      2.00000
     65     -17.2406      2.00000
     66     -17.2240      2.00000
     67     -17.1965      2.00000
     68     -17.1803      2.00000
     69     -17.1669      2.00000
     70     -17.1597      2.00000
     71     -17.1489      2.00000
     72     -17.1384      2.00000
     73     -17.1266      2.00000
     74     -17.1218      2.00000
     75     -17.0949      2.00000
     76     -17.0927      2.00000
     77     -17.0876      2.00000
     78     -17.0710      2.00000
     79     -17.0581      2.00000
     80     -17.0544      2.00000
     81     -17.0518      2.00000
     82     -17.0395      2.00000
     83     -17.0254      2.00000
     84     -17.0048      2.00000
     85     -16.9932      2.00000
     86     -16.9883      2.00000
     87     -16.9784      2.00000
     88     -16.9656      2.00000
     89     -16.9588      2.00000
     90     -16.9561      2.00000
     91     -16.9509      2.00000
     92     -16.9465      2.00000
     93     -16.9388      2.00000
     94     -16.9193      2.00000
     95     -16.9015      2.00000
     96     -16.8970      2.00000
     97     -16.8780      2.00000
     98     -16.8733      2.00000
     99     -16.8689      2.00000
    100     -16.8575      2.00000
    101     -16.8420      2.00000
    102     -16.8364      2.00000
    103     -16.8224      2.00000
    104     -16.8212      2.00000
    105     -16.8138      2.00000
    106     -16.8034      2.00000
    107     -16.7919      2.00000
    108     -16.7812      2.00000
    109     -16.7762      2.00000
    110     -16.7574      2.00000
    111     -16.7493      2.00000
    112     -16.7380      2.00000
    113     -16.7119      2.00000
    114     -16.7084      2.00000
    115     -16.7049      2.00000
    116     -16.7021      2.00000
    117     -16.6883      2.00000
    118     -16.6865      2.00000
    119     -16.6730      2.00000
    120     -16.6614      2.00000
    121     -16.6469      2.00000
    122     -16.6346      2.00000
    123     -16.6074      2.00000
    124     -16.6024      2.00000
    125     -16.6004      2.00000
    126     -16.5851      2.00000
    127     -16.5738      2.00000
    128     -16.5709      2.00000
    129     -16.5532      2.00000
    130     -16.5519      2.00000
    131     -16.5406      2.00000
    132     -16.4921      2.00000
    133     -16.4902      2.00000
    134     -16.4626      2.00000
    135     -16.4307      2.00000
    136     -16.4295      2.00000
    137     -16.4095      2.00000
    138     -16.3604      2.00000
    139     -16.3532      2.00000
    140     -15.7660      2.00000
    141     -15.7000      2.00000
    142     -15.6874      2.00000
    143     -15.6618      2.00000
    144     -15.5677      2.00000
    145     -15.5199      2.00000
    146     -15.4720      2.00000
    147     -15.4602      2.00000
    148     -15.4463      2.00000
    149     -15.4320      2.00000
    150     -15.3989      2.00000
    151     -15.3788      2.00000
    152     -15.3565      2.00000
    153     -15.3497      2.00000
    154     -15.3464      2.00000
    155     -15.3248      2.00000
    156     -15.3197      2.00000
    157     -15.2883      2.00000
    158     -15.2615      2.00000
    159     -15.2577      2.00000
    160     -15.2282      2.00000
    161     -15.2059      2.00000
    162     -15.1937      2.00000
    163     -15.1865      2.00000
    164     -15.1783      2.00000
    165     -15.1766      2.00000
    166     -15.1682      2.00000
    167     -15.1455      2.00000
    168     -15.1360      2.00000
    169     -15.1286      2.00000
    170     -15.1210      2.00000
    171     -15.1013      2.00000
    172     -15.0967      2.00000
    173     -15.0724      2.00000
    174     -15.0696      2.00000
    175     -15.0683      2.00000
    176     -15.0120      2.00000
    177     -14.9988      2.00000
    178     -14.9971      2.00000
    179     -14.9748      2.00000
    180     -14.9693      2.00000
    181     -14.9672      2.00000
    182     -14.9403      2.00000
    183     -14.9381      2.00000
    184     -14.9336      2.00000
    185     -14.9296      2.00000
    186     -14.9020      2.00000
    187     -14.8728      2.00000
    188     -14.8678      2.00000
    189     -14.8416      2.00000
    190     -14.8380      2.00000
    191     -14.8352      2.00000
    192     -14.7727      2.00000
    193     -14.7683      2.00000
    194     -14.7543      2.00000
    195     -14.6633      2.00000
    196     -14.6251      2.00000
    197     -14.5389      2.00000
    198     -14.4674      2.00000
    199      -6.2763      2.00000
    200      -5.4999      2.00000
    201      -5.2272      2.00000
    202      -5.1849      2.00000
    203      -5.1739      2.00000
    204      -5.1105      2.00000
    205      -5.0024      2.00000
    206      -4.9813      2.00000
    207      -4.9525      2.00000
    208      -4.9136      2.00000
    209      -4.9062      2.00000
    210      -4.8242      2.00000
    211      -4.7652      2.00000
    212      -4.7541      2.00000
    213      -4.6795      2.00000
    214      -4.6722      2.00000
    215      -4.6547      2.00000
    216      -4.6014      2.00000
    217      -4.5996      2.00000
    218      -3.3947      2.00000
    219      -3.3226      2.00000
    220      -3.3156      2.00000
    221      -3.1992      2.00000
    222      -3.1621      2.00000
    223      -3.0983      2.00000
    224      -3.0803      2.00000
    225      -3.0722      2.00000
    226      -3.0557      2.00000
    227      -2.9883      2.00000
    228      -2.9699      2.00000
    229      -2.9591      2.00000
    230      -2.9310      2.00000
    231      -2.9193      2.00000
    232      -2.9109      2.00000
    233      -2.8686      2.00000
    234      -2.8594      2.00000
    235      -2.8539      2.00000
    236      -2.8297      2.00000
    237      -2.8223      2.00000
    238      -2.7991      2.00000
    239      -2.7860      2.00000
    240      -2.7706      2.00000
    241      -2.7615      2.00000
    242      -2.7430      2.00000
    243      -2.7296      2.00000
    244      -2.7041      2.00000
    245      -2.6818      2.00000
    246      -2.6651      2.00000
    247      -2.6425      2.00000
    248      -2.6411      2.00000
    249      -2.6296      2.00000
    250      -2.6071      2.00000
    251      -2.6057      2.00000
    252      -2.5843      2.00000
    253      -2.5529      2.00000
    254      -2.5449      2.00000
    255      -2.5247      2.00000
    256      -2.5140      2.00000
    257      -2.4971      2.00000
    258      -2.4804      2.00000
    259      -2.4584      2.00000
    260      -2.4546      2.00000
    261      -2.4008      2.00000
    262      -2.3846      2.00000
    263      -2.3754      2.00000
    264      -2.3563      2.00000
    265      -2.3511      2.00000
    266      -2.3401      2.00000
    267      -2.3078      2.00000
    268      -2.2962      2.00000
    269      -2.2892      2.00000
    270      -2.2057      2.00000
    271      -2.2020      2.00000
    272      -2.1982      2.00000
    273      -2.1773      2.00000
    274      -2.1734      2.00000
    275      -2.1637      2.00000
    276      -1.9463      2.00000
    277      -1.6413      2.00000
    278      -1.3367      2.00000
    279      -1.3164      2.00000
    280      -1.2569      2.00000
    281      -1.0874      2.00000
    282      -1.0606      2.00000
    283      -1.0188      2.00000
    284      -0.9821      2.00000
    285      -0.9239      2.00000
    286      -0.9095      2.00000
    287      -0.8808      2.00000
    288      -0.8653      2.00000
    289      -0.8493      2.00000
    290      -0.8261      2.00000
    291      -0.7587      2.00000
    292      -0.7523      2.00000
    293      -0.7185      2.00000
    294      -0.7136      2.00000
    295      -0.6886      2.00000
    296      -0.6571      2.00000
    297      -0.6383      2.00000
    298      -0.6238      2.00000
    299      -0.6073      2.00000
    300      -0.5901      2.00000
    301      -0.5784      2.00000
    302      -0.5627      2.00000
    303      -0.5532      2.00000
    304      -0.5358      2.00000
    305      -0.5182      2.00000
    306      -0.5013      2.00000
    307      -0.4480      2.00000
    308      -0.4364      2.00000
    309      -0.4173      2.00000
    310      -0.4125      2.00000
    311      -0.4062      2.00000
    312      -0.3941      2.00000
    313      -0.3858      2.00000
    314      -0.3807      2.00000
    315      -0.3706      2.00000
    316      -0.3594      2.00000
    317      -0.3150      2.00000
    318      -0.3090      2.00000
    319      -0.2929      2.00000
    320      -0.2843      2.00000
    321      -0.2628      2.00000
    322      -0.2571      2.00000
    323      -0.2343      2.00000
    324      -0.2306      2.00000
    325      -0.1910      2.00000
    326      -0.1830      2.00000
    327      -0.1335      2.00000
    328      -0.1302      2.00000
    329      -0.1195      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0980      2.00000
    333      -0.0808      2.00000
    334      -0.0701      2.00000
    335      -0.0340      2.00000
    336      -0.0097      2.00000
    337      -0.0033      2.00000
    338       0.0151      2.00000
    339       0.0686      2.00000
    340       0.0779      2.00000
    341       0.1020      2.00000
    342       0.1435      2.00000
    343       0.1481      2.00000
    344       0.1535      2.00000
    345       0.1768      2.00000
    346       0.2078      2.00000
    347       0.2209      2.00000
    348       0.2256      2.00000
    349       0.2595      2.00000
    350       0.2634      2.00000
    351       0.2688      2.00000
    352       0.2785      2.00000
    353       0.2853      2.00000
    354       0.3079      2.00000
    355       0.3617      2.00000
    356       0.3676      2.00000
    357       0.3814      2.00000
    358       0.3907      2.00000
    359       0.4005      2.00000
    360       0.4313      2.00000
    361       0.4380      2.00000
    362       0.4437      2.00000
    363       0.5083      2.00000
    364       0.5120      2.00000
    365       0.5585      2.00000
    366       0.6361      2.00000
    367       0.6387      2.00000
    368       0.7431      2.00000
    369       0.7678      2.00000
    370       0.7982      2.00000
    371       0.8644      2.00000
    372       0.8878      2.00000
    373       0.9152      2.00000
    374       0.9743      2.00000
    375       0.9891      2.00000
    376       0.9998      2.00000
    377       1.0176      2.00000
    378       1.0277      2.00000
    379       1.0564      2.00000
    380       1.0651      2.00000
    381       1.0895      2.00000
    382       1.1049      2.00000
    383       1.1288      2.00000
    384       1.1533      2.00000
    385       1.1651      2.00000
    386       1.1712      2.00000
    387       1.1949      2.00000
    388       1.2026      2.00000
    389       1.2169      2.00000
    390       1.2316      2.00000
    391       1.2552      2.00000
    392       1.2696      2.00000
    393       1.2830      2.00000
    394       1.2930      2.00000
    395       1.3109      2.00000
    396       1.3232      2.00000
    397       1.3428      2.00000
    398       1.3602      2.00000
    399       1.3997      2.00000
    400       1.4203      2.00000
    401       1.4281      2.00000
    402       1.4470      2.00000
    403       1.4486      2.00000
    404       1.4672      2.00000
    405       1.4733      2.00000
    406       1.4777      2.00000
    407       1.4984      2.00000
    408       1.5130      2.00000
    409       1.5252      2.00000
    410       1.5605      2.00000
    411       1.5688      2.00000
    412       1.5750      2.00000
    413       1.5994      2.00000
    414       1.6092      2.00000
    415       1.6356      2.00000
    416       1.6429      2.00000
    417       1.6578      2.00000
    418       1.6884      2.00000
    419       1.7029      2.00000
    420       1.7283      2.00000
    421       1.7335      2.00000
    422       1.7650      2.00000
    423       1.7686      2.00000
    424       1.8201      2.00000
    425       1.8263      2.00000
    426       1.8522      2.00000
    427       1.9019      2.00000
    428       1.9026      2.00000
    429       1.9225      2.00000
    430       1.9777      2.00000
    431       1.9826      2.00000
    432       1.9967      2.00000
    433       7.0048      0.00000
    434       7.6773      0.00000
    435       7.7294      0.00000
    436       8.1075      0.00000
    437       8.1593      0.00000
    438       8.2564      0.00000
    439       8.3663      0.00000
    440       8.4124      0.00000
    441       8.4542      0.00000
    442       8.4879      0.00000
    443       8.5077      0.00000
    444       8.5345      0.00000
    445       8.5702      0.00000
    446       8.5869      0.00000
    447       8.6042      0.00000
    448       8.6277      0.00000
    449       8.6985      0.00000
    450       8.7002      0.00000
    451       8.7376      0.00000
    452       8.7561      0.00000
    453       8.7669      0.00000
    454       8.7905      0.00000
    455       8.8339      0.00000
    456       8.8483      0.00000
    457       8.8777      0.00000
    458       8.8917      0.00000
    459       8.9112      0.00000
    460       8.9287      0.00000
    461       8.9341      0.00000
    462       8.9401      0.00000
    463       8.9634      0.00000
    464       8.9710      0.00000
    465       8.9874      0.00000
    466       8.9941      0.00000
    467       9.0309      0.00000
    468       9.0560      0.00000
    469       9.0785      0.00000
    470       9.1093      0.00000
    471       9.1339      0.00000
    472       9.1797      0.00000
    473       9.1887      0.00000
    474       9.2103      0.00000
    475       9.2209      0.00000
    476       9.2352      0.00000
    477       9.2366      0.00000
    478       9.2642      0.00000
    479       9.2665      0.00000
    480       9.2932      0.00000
    481       9.2962      0.00000
    482       9.3015      0.00000
    483       9.3148      0.00000
    484       9.3276      0.00000
    485       9.3552      0.00000
    486       9.3860      0.00000
    487       9.3943      0.00000
    488       9.4114      0.00000
    489       9.4363      0.00000
    490       9.4454      0.00000
    491       9.4630      0.00000
    492       9.4696      0.00000
    493       9.4815      0.00000
    494       9.4926      0.00000
    495       9.5074      0.00000
    496       9.5204      0.00000
    497       9.5319      0.00000
    498       9.5543      0.00000
    499       9.5626      0.00000
    500       9.6009      0.00000
    501       9.6119      0.00000
    502       9.6208      0.00000
    503       9.6335      0.00000
    504       9.6484      0.00000
    505       9.6554      0.00000
    506       9.6697      0.00000
    507       9.6863      0.00000
    508       9.6918      0.00000
    509       9.7004      0.00000
    510       9.7316      0.00000
    511       9.7399      0.00000
    512       9.7536      0.00000
    513       9.7754      0.00000
    514       9.7868      0.00000
    515       9.8036      0.00000
    516       9.8251      0.00000
    517       9.8421      0.00000
    518       9.8481      0.00000
    519       9.8730      0.00000
    520       9.8886      0.00000
    521       9.9113      0.00000
    522       9.9537      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3875      2.00000
      2     -36.2361      2.00000
      3     -36.1951      2.00000
      4     -36.1583      2.00000
      5     -36.1547      2.00000
      6     -36.0961      2.00000
      7     -36.0617      2.00000
      8     -35.9829      2.00000
      9     -35.9681      2.00000
     10     -35.9172      2.00000
     11     -35.9163      2.00000
     12     -35.8571      2.00000
     13     -35.8487      2.00000
     14     -35.8445      2.00000
     15     -35.8114      2.00000
     16     -35.8068      2.00000
     17     -35.7568      2.00000
     18     -35.7239      2.00000
     19     -35.6872      2.00000
     20     -35.6655      2.00000
     21     -35.6580      2.00000
     22     -35.5780      2.00000
     23     -35.5700      2.00000
     24     -35.5626      2.00000
     25     -35.5053      2.00000
     26     -35.5026      2.00000
     27     -35.4947      2.00000
     28     -35.4624      2.00000
     29     -35.4410      2.00000
     30     -35.4380      2.00000
     31     -18.6725      2.00000
     32     -18.6366      2.00000
     33     -18.5140      2.00000
     34     -18.4181      2.00000
     35     -18.3372      2.00000
     36     -18.3330      2.00000
     37     -18.2678      2.00000
     38     -18.2550      2.00000
     39     -18.2117      2.00000
     40     -18.1620      2.00000
     41     -18.1436      2.00000
     42     -18.0859      2.00000
     43     -18.0817      2.00000
     44     -18.0489      2.00000
     45     -18.0218      2.00000
     46     -18.0107      2.00000
     47     -17.9761      2.00000
     48     -17.9187      2.00000
     49     -17.8638      2.00000
     50     -17.6414      2.00000
     51     -17.6086      2.00000
     52     -17.5129      2.00000
     53     -17.5024      2.00000
     54     -17.4732      2.00000
     55     -17.4523      2.00000
     56     -17.4375      2.00000
     57     -17.3833      2.00000
     58     -17.3618      2.00000
     59     -17.3356      2.00000
     60     -17.3169      2.00000
     61     -17.3028      2.00000
     62     -17.2840      2.00000
     63     -17.2687      2.00000
     64     -17.2559      2.00000
     65     -17.2245      2.00000
     66     -17.2176      2.00000
     67     -17.2048      2.00000
     68     -17.1971      2.00000
     69     -17.1799      2.00000
     70     -17.1646      2.00000
     71     -17.1545      2.00000
     72     -17.1324      2.00000
     73     -17.1315      2.00000
     74     -17.1201      2.00000
     75     -17.1140      2.00000
     76     -17.1046      2.00000
     77     -17.0872      2.00000
     78     -17.0815      2.00000
     79     -17.0664      2.00000
     80     -17.0573      2.00000
     81     -17.0514      2.00000
     82     -17.0281      2.00000
     83     -17.0218      2.00000
     84     -17.0201      2.00000
     85     -17.0046      2.00000
     86     -16.9889      2.00000
     87     -16.9801      2.00000
     88     -16.9737      2.00000
     89     -16.9638      2.00000
     90     -16.9612      2.00000
     91     -16.9508      2.00000
     92     -16.9414      2.00000
     93     -16.9343      2.00000
     94     -16.9216      2.00000
     95     -16.9044      2.00000
     96     -16.8977      2.00000
     97     -16.8855      2.00000
     98     -16.8717      2.00000
     99     -16.8580      2.00000
    100     -16.8436      2.00000
    101     -16.8379      2.00000
    102     -16.8342      2.00000
    103     -16.8283      2.00000
    104     -16.8186      2.00000
    105     -16.8177      2.00000
    106     -16.8056      2.00000
    107     -16.7911      2.00000
    108     -16.7780      2.00000
    109     -16.7700      2.00000
    110     -16.7601      2.00000
    111     -16.7481      2.00000
    112     -16.7379      2.00000
    113     -16.7295      2.00000
    114     -16.7204      2.00000
    115     -16.7134      2.00000
    116     -16.7090      2.00000
    117     -16.6986      2.00000
    118     -16.6774      2.00000
    119     -16.6667      2.00000
    120     -16.6522      2.00000
    121     -16.6324      2.00000
    122     -16.6246      2.00000
    123     -16.6069      2.00000
    124     -16.6010      2.00000
    125     -16.5982      2.00000
    126     -16.5851      2.00000
    127     -16.5812      2.00000
    128     -16.5680      2.00000
    129     -16.5575      2.00000
    130     -16.5502      2.00000
    131     -16.5373      2.00000
    132     -16.5069      2.00000
    133     -16.4825      2.00000
    134     -16.4646      2.00000
    135     -16.4411      2.00000
    136     -16.4138      2.00000
    137     -16.3976      2.00000
    138     -16.3748      2.00000
    139     -16.3542      2.00000
    140     -15.7582      2.00000
    141     -15.7178      2.00000
    142     -15.6930      2.00000
    143     -15.6182      2.00000
    144     -15.5553      2.00000
    145     -15.5108      2.00000
    146     -15.4942      2.00000
    147     -15.4839      2.00000
    148     -15.4538      2.00000
    149     -15.4159      2.00000
    150     -15.4049      2.00000
    151     -15.3757      2.00000
    152     -15.3697      2.00000
    153     -15.3599      2.00000
    154     -15.3402      2.00000
    155     -15.3236      2.00000
    156     -15.3077      2.00000
    157     -15.2927      2.00000
    158     -15.2619      2.00000
    159     -15.2502      2.00000
    160     -15.2286      2.00000
    161     -15.2224      2.00000
    162     -15.2045      2.00000
    163     -15.1954      2.00000
    164     -15.1906      2.00000
    165     -15.1796      2.00000
    166     -15.1552      2.00000
    167     -15.1541      2.00000
    168     -15.1446      2.00000
    169     -15.1271      2.00000
    170     -15.1170      2.00000
    171     -15.0916      2.00000
    172     -15.0788      2.00000
    173     -15.0642      2.00000
    174     -15.0611      2.00000
    175     -15.0561      2.00000
    176     -15.0456      2.00000
    177     -15.0208      2.00000
    178     -15.0112      2.00000
    179     -15.0029      2.00000
    180     -14.9778      2.00000
    181     -14.9594      2.00000
    182     -14.9499      2.00000
    183     -14.9350      2.00000
    184     -14.9221      2.00000
    185     -14.9009      2.00000
    186     -14.8949      2.00000
    187     -14.8751      2.00000
    188     -14.8624      2.00000
    189     -14.8443      2.00000
    190     -14.8360      2.00000
    191     -14.8021      2.00000
    192     -14.7818      2.00000
    193     -14.7660      2.00000
    194     -14.7438      2.00000
    195     -14.6496      2.00000
    196     -14.6147      2.00000
    197     -14.5283      2.00000
    198     -14.4713      2.00000
    199      -6.2844      2.00000
    200      -5.3914      2.00000
    201      -5.2924      2.00000
    202      -5.2084      2.00000
    203      -5.1178      2.00000
    204      -5.0556      2.00000
    205      -5.0185      2.00000
    206      -4.9863      2.00000
    207      -4.9541      2.00000
    208      -4.9233      2.00000
    209      -4.9000      2.00000
    210      -4.8166      2.00000
    211      -4.8008      2.00000
    212      -4.7725      2.00000
    213      -4.7118      2.00000
    214      -4.6845      2.00000
    215      -4.6670      2.00000
    216      -4.6122      2.00000
    217      -4.5453      2.00000
    218      -3.5984      2.00000
    219      -3.4163      2.00000
    220      -3.3562      2.00000
    221      -3.2762      2.00000
    222      -3.1556      2.00000
    223      -3.1361      2.00000
    224      -3.1225      2.00000
    225      -3.1086      2.00000
    226      -3.0804      2.00000
    227      -3.0357      2.00000
    228      -3.0156      2.00000
    229      -2.9787      2.00000
    230      -2.9725      2.00000
    231      -2.9530      2.00000
    232      -2.9270      2.00000
    233      -2.9108      2.00000
    234      -2.8814      2.00000
    235      -2.8536      2.00000
    236      -2.8386      2.00000
    237      -2.8100      2.00000
    238      -2.7909      2.00000
    239      -2.7671      2.00000
    240      -2.7561      2.00000
    241      -2.7438      2.00000
    242      -2.7393      2.00000
    243      -2.7184      2.00000
    244      -2.7087      2.00000
    245      -2.6783      2.00000
    246      -2.6765      2.00000
    247      -2.6509      2.00000
    248      -2.6217      2.00000
    249      -2.6076      2.00000
    250      -2.6011      2.00000
    251      -2.5808      2.00000
    252      -2.5678      2.00000
    253      -2.5438      2.00000
    254      -2.5256      2.00000
    255      -2.5111      2.00000
    256      -2.5040      2.00000
    257      -2.4996      2.00000
    258      -2.4755      2.00000
    259      -2.4498      2.00000
    260      -2.4059      2.00000
    261      -2.3897      2.00000
    262      -2.3813      2.00000
    263      -2.3601      2.00000
    264      -2.3419      2.00000
    265      -2.3305      2.00000
    266      -2.2893      2.00000
    267      -2.2682      2.00000
    268      -2.2361      2.00000
    269      -2.2235      2.00000
    270      -2.2182      2.00000
    271      -2.1793      2.00000
    272      -2.1459      2.00000
    273      -2.1261      2.00000
    274      -2.0954      2.00000
    275      -2.0622      2.00000
    276      -1.9463      2.00000
    277      -1.6347      2.00000
    278      -1.3612      2.00000
    279      -1.2034      2.00000
    280      -1.0919      2.00000
    281      -1.0776      2.00000
    282      -1.0115      2.00000
    283      -0.9821      2.00000
    284      -0.9597      2.00000
    285      -0.9303      2.00000
    286      -0.8681      2.00000
    287      -0.8270      2.00000
    288      -0.8192      2.00000
    289      -0.8089      2.00000
    290      -0.7752      2.00000
    291      -0.7705      2.00000
    292      -0.7399      2.00000
    293      -0.7198      2.00000
    294      -0.7159      2.00000
    295      -0.6786      2.00000
    296      -0.6701      2.00000
    297      -0.6589      2.00000
    298      -0.6385      2.00000
    299      -0.6180      2.00000
    300      -0.6063      2.00000
    301      -0.5913      2.00000
    302      -0.5694      2.00000
    303      -0.5533      2.00000
    304      -0.5367      2.00000
    305      -0.5197      2.00000
    306      -0.4870      2.00000
    307      -0.4772      2.00000
    308      -0.4558      2.00000
    309      -0.4477      2.00000
    310      -0.4263      2.00000
    311      -0.3918      2.00000
    312      -0.3909      2.00000
    313      -0.3713      2.00000
    314      -0.3664      2.00000
    315      -0.3553      2.00000
    316      -0.3255      2.00000
    317      -0.3165      2.00000
    318      -0.3115      2.00000
    319      -0.3004      2.00000
    320      -0.2914      2.00000
    321      -0.2642      2.00000
    322      -0.2383      2.00000
    323      -0.2342      2.00000
    324      -0.2284      2.00000
    325      -0.2176      2.00000
    326      -0.2072      2.00000
    327      -0.1811      2.00000
    328      -0.1612      2.00000
    329      -0.1571      2.00000
    330      -0.1316      2.00000
    331      -0.1256      2.00000
    332      -0.1130      2.00000
    333      -0.0769      2.00000
    334      -0.0630      2.00000
    335      -0.0524      2.00000
    336      -0.0144      2.00000
    337      -0.0013      2.00000
    338       0.0071      2.00000
    339       0.0353      2.00000
    340       0.0377      2.00000
    341       0.0545      2.00000
    342       0.0818      2.00000
    343       0.0871      2.00000
    344       0.1183      2.00000
    345       0.1509      2.00000
    346       0.1598      2.00000
    347       0.1959      2.00000
    348       0.2115      2.00000
    349       0.2139      2.00000
    350       0.2322      2.00000
    351       0.2483      2.00000
    352       0.2766      2.00000
    353       0.2944      2.00000
    354       0.3243      2.00000
    355       0.3300      2.00000
    356       0.3721      2.00000
    357       0.4060      2.00000
    358       0.4150      2.00000
    359       0.4472      2.00000
    360       0.4641      2.00000
    361       0.4784      2.00000
    362       0.5173      2.00000
    363       0.5383      2.00000
    364       0.5667      2.00000
    365       0.6287      2.00000
    366       0.6717      2.00000
    367       0.6919      2.00000
    368       0.7028      2.00000
    369       0.7100      2.00000
    370       0.7473      2.00000
    371       0.8271      2.00000
    372       0.8700      2.00000
    373       0.9127      2.00000
    374       0.9481      2.00000
    375       0.9729      2.00000
    376       0.9902      2.00000
    377       1.0457      2.00000
    378       1.0571      2.00000
    379       1.0748      2.00000
    380       1.0930      2.00000
    381       1.1029      2.00000
    382       1.1201      2.00000
    383       1.1328      2.00000
    384       1.1633      2.00000
    385       1.1957      2.00000
    386       1.2118      2.00000
    387       1.2219      2.00000
    388       1.2384      2.00000
    389       1.2444      2.00000
    390       1.2606      2.00000
    391       1.2667      2.00000
    392       1.2802      2.00000
    393       1.2950      2.00000
    394       1.3113      2.00000
    395       1.3231      2.00000
    396       1.3306      2.00000
    397       1.3524      2.00000
    398       1.3706      2.00000
    399       1.3974      2.00000
    400       1.4024      2.00000
    401       1.4058      2.00000
    402       1.4263      2.00000
    403       1.4469      2.00000
    404       1.4509      2.00000
    405       1.4616      2.00000
    406       1.4692      2.00000
    407       1.4855      2.00000
    408       1.5016      2.00000
    409       1.5090      2.00000
    410       1.5165      2.00000
    411       1.5580      2.00000
    412       1.5639      2.00000
    413       1.5861      2.00000
    414       1.5908      2.00000
    415       1.6036      2.00000
    416       1.6133      2.00000
    417       1.6288      2.00000
    418       1.6487      2.00000
    419       1.6791      2.00000
    420       1.7126      2.00000
    421       1.7222      2.00000
    422       1.7370      2.00000
    423       1.7497      2.00000
    424       1.7643      2.00000
    425       1.7765      2.00000
    426       1.8000      2.00000
    427       1.8295      2.00000
    428       1.8795      2.00000
    429       1.9240      2.00000
    430       1.9405      2.00000
    431       1.9923      2.00000
    432       2.0317      2.00000
    433       7.5823      0.00000
    434       7.9528      0.00000
    435       8.0523      0.00000
    436       8.0962      0.00000
    437       8.1676      0.00000
    438       8.1983      0.00000
    439       8.2777      0.00000
    440       8.3830      0.00000
    441       8.3937      0.00000
    442       8.4502      0.00000
    443       8.4804      0.00000
    444       8.4943      0.00000
    445       8.5563      0.00000
    446       8.5935      0.00000
    447       8.6180      0.00000
    448       8.6395      0.00000
    449       8.6522      0.00000
    450       8.6754      0.00000
    451       8.6886      0.00000
    452       8.7483      0.00000
    453       8.7735      0.00000
    454       8.8073      0.00000
    455       8.8133      0.00000
    456       8.8202      0.00000
    457       8.8502      0.00000
    458       8.8724      0.00000
    459       8.8911      0.00000
    460       8.9092      0.00000
    461       8.9250      0.00000
    462       8.9668      0.00000
    463       8.9886      0.00000
    464       8.9977      0.00000
    465       9.0185      0.00000
    466       9.0517      0.00000
    467       9.0780      0.00000
    468       9.0922      0.00000
    469       9.1138      0.00000
    470       9.1223      0.00000
    471       9.1505      0.00000
    472       9.1634      0.00000
    473       9.1671      0.00000
    474       9.1718      0.00000
    475       9.2011      0.00000
    476       9.2165      0.00000
    477       9.2424      0.00000
    478       9.2487      0.00000
    479       9.2589      0.00000
    480       9.2854      0.00000
    481       9.2902      0.00000
    482       9.2979      0.00000
    483       9.3061      0.00000
    484       9.3284      0.00000
    485       9.3510      0.00000
    486       9.3600      0.00000
    487       9.3702      0.00000
    488       9.3883      0.00000
    489       9.3979      0.00000
    490       9.4114      0.00000
    491       9.4296      0.00000
    492       9.4384      0.00000
    493       9.4558      0.00000
    494       9.4735      0.00000
    495       9.4971      0.00000
    496       9.5081      0.00000
    497       9.5264      0.00000
    498       9.5374      0.00000
    499       9.5409      0.00000
    500       9.5672      0.00000
    501       9.5784      0.00000
    502       9.5853      0.00000
    503       9.5950      0.00000
    504       9.6002      0.00000
    505       9.6227      0.00000
    506       9.6339      0.00000
    507       9.6576      0.00000
    508       9.6670      0.00000
    509       9.6776      0.00000
    510       9.6890      0.00000
    511       9.6974      0.00000
    512       9.7117      0.00000
    513       9.7194      0.00000
    514       9.7359      0.00000
    515       9.7749      0.00000
    516       9.7988      0.00000
    517       9.8139      0.00000
    518       9.8325      0.00000
    519       9.8575      0.00000
    520       9.8766      0.00000
    521       9.9123      0.00000
    522       9.9513      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3875      2.00000
      2     -36.2361      2.00000
      3     -36.1951      2.00000
      4     -36.1583      2.00000
      5     -36.1547      2.00000
      6     -36.0961      2.00000
      7     -36.0617      2.00000
      8     -35.9828      2.00000
      9     -35.9681      2.00000
     10     -35.9172      2.00000
     11     -35.9163      2.00000
     12     -35.8571      2.00000
     13     -35.8487      2.00000
     14     -35.8445      2.00000
     15     -35.8114      2.00000
     16     -35.8068      2.00000
     17     -35.7568      2.00000
     18     -35.7239      2.00000
     19     -35.6872      2.00000
     20     -35.6655      2.00000
     21     -35.6580      2.00000
     22     -35.5780      2.00000
     23     -35.5700      2.00000
     24     -35.5626      2.00000
     25     -35.5053      2.00000
     26     -35.5026      2.00000
     27     -35.4947      2.00000
     28     -35.4624      2.00000
     29     -35.4410      2.00000
     30     -35.4380      2.00000
     31     -18.6869      2.00000
     32     -18.5848      2.00000
     33     -18.5539      2.00000
     34     -18.4070      2.00000
     35     -18.3570      2.00000
     36     -18.3297      2.00000
     37     -18.2685      2.00000
     38     -18.2515      2.00000
     39     -18.2104      2.00000
     40     -18.1617      2.00000
     41     -18.1536      2.00000
     42     -18.0887      2.00000
     43     -18.0734      2.00000
     44     -18.0488      2.00000
     45     -18.0222      2.00000
     46     -18.0056      2.00000
     47     -17.9771      2.00000
     48     -17.9253      2.00000
     49     -17.8630      2.00000
     50     -17.6188      2.00000
     51     -17.5895      2.00000
     52     -17.5349      2.00000
     53     -17.5104      2.00000
     54     -17.4532      2.00000
     55     -17.4360      2.00000
     56     -17.4134      2.00000
     57     -17.4089      2.00000
     58     -17.3671      2.00000
     59     -17.3535      2.00000
     60     -17.3319      2.00000
     61     -17.3145      2.00000
     62     -17.2945      2.00000
     63     -17.2672      2.00000
     64     -17.2455      2.00000
     65     -17.2298      2.00000
     66     -17.2145      2.00000
     67     -17.2034      2.00000
     68     -17.2004      2.00000
     69     -17.1931      2.00000
     70     -17.1667      2.00000
     71     -17.1487      2.00000
     72     -17.1374      2.00000
     73     -17.1229      2.00000
     74     -17.1148      2.00000
     75     -17.1082      2.00000
     76     -17.1012      2.00000
     77     -17.0823      2.00000
     78     -17.0733      2.00000
     79     -17.0659      2.00000
     80     -17.0636      2.00000
     81     -17.0450      2.00000
     82     -17.0306      2.00000
     83     -17.0253      2.00000
     84     -17.0163      2.00000
     85     -16.9994      2.00000
     86     -16.9955      2.00000
     87     -16.9896      2.00000
     88     -16.9776      2.00000
     89     -16.9644      2.00000
     90     -16.9566      2.00000
     91     -16.9493      2.00000
     92     -16.9390      2.00000
     93     -16.9341      2.00000
     94     -16.9214      2.00000
     95     -16.9086      2.00000
     96     -16.8915      2.00000
     97     -16.8854      2.00000
     98     -16.8837      2.00000
     99     -16.8685      2.00000
    100     -16.8494      2.00000
    101     -16.8394      2.00000
    102     -16.8300      2.00000
    103     -16.8228      2.00000
    104     -16.8210      2.00000
    105     -16.8125      2.00000
    106     -16.8013      2.00000
    107     -16.7963      2.00000
    108     -16.7689      2.00000
    109     -16.7663      2.00000
    110     -16.7519      2.00000
    111     -16.7455      2.00000
    112     -16.7401      2.00000
    113     -16.7274      2.00000
    114     -16.7174      2.00000
    115     -16.7092      2.00000
    116     -16.7054      2.00000
    117     -16.7003      2.00000
    118     -16.6936      2.00000
    119     -16.6713      2.00000
    120     -16.6505      2.00000
    121     -16.6368      2.00000
    122     -16.6233      2.00000
    123     -16.6114      2.00000
    124     -16.5983      2.00000
    125     -16.5946      2.00000
    126     -16.5883      2.00000
    127     -16.5804      2.00000
    128     -16.5638      2.00000
    129     -16.5537      2.00000
    130     -16.5509      2.00000
    131     -16.5358      2.00000
    132     -16.5076      2.00000
    133     -16.4852      2.00000
    134     -16.4626      2.00000
    135     -16.4395      2.00000
    136     -16.4089      2.00000
    137     -16.3981      2.00000
    138     -16.3808      2.00000
    139     -16.3502      2.00000
    140     -15.7473      2.00000
    141     -15.7002      2.00000
    142     -15.6874      2.00000
    143     -15.6334      2.00000
    144     -15.5650      2.00000
    145     -15.5083      2.00000
    146     -15.5054      2.00000
    147     -15.4867      2.00000
    148     -15.4372      2.00000
    149     -15.4276      2.00000
    150     -15.4214      2.00000
    151     -15.3865      2.00000
    152     -15.3666      2.00000
    153     -15.3497      2.00000
    154     -15.3456      2.00000
    155     -15.3298      2.00000
    156     -15.3027      2.00000
    157     -15.2897      2.00000
    158     -15.2696      2.00000
    159     -15.2521      2.00000
    160     -15.2205      2.00000
    161     -15.2134      2.00000
    162     -15.2050      2.00000
    163     -15.1942      2.00000
    164     -15.1867      2.00000
    165     -15.1846      2.00000
    166     -15.1639      2.00000
    167     -15.1509      2.00000
    168     -15.1446      2.00000
    169     -15.1206      2.00000
    170     -15.1126      2.00000
    171     -15.0979      2.00000
    172     -15.0835      2.00000
    173     -15.0606      2.00000
    174     -15.0568      2.00000
    175     -15.0534      2.00000
    176     -15.0516      2.00000
    177     -15.0150      2.00000
    178     -15.0105      2.00000
    179     -15.0016      2.00000
    180     -14.9770      2.00000
    181     -14.9609      2.00000
    182     -14.9463      2.00000
    183     -14.9370      2.00000
    184     -14.9179      2.00000
    185     -14.9022      2.00000
    186     -14.8982      2.00000
    187     -14.8786      2.00000
    188     -14.8594      2.00000
    189     -14.8462      2.00000
    190     -14.8379      2.00000
    191     -14.8012      2.00000
    192     -14.7787      2.00000
    193     -14.7689      2.00000
    194     -14.7423      2.00000
    195     -14.6498      2.00000
    196     -14.6151      2.00000
    197     -14.5285      2.00000
    198     -14.4714      2.00000
    199      -6.2822      2.00000
    200      -5.3834      2.00000
    201      -5.2842      2.00000
    202      -5.2360      2.00000
    203      -5.1188      2.00000
    204      -5.0520      2.00000
    205      -5.0068      2.00000
    206      -4.9856      2.00000
    207      -4.9537      2.00000
    208      -4.9263      2.00000
    209      -4.9027      2.00000
    210      -4.8124      2.00000
    211      -4.8009      2.00000
    212      -4.7710      2.00000
    213      -4.7058      2.00000
    214      -4.6869      2.00000
    215      -4.6689      2.00000
    216      -4.6150      2.00000
    217      -4.5465      2.00000
    218      -3.5774      2.00000
    219      -3.3926      2.00000
    220      -3.3047      2.00000
    221      -3.2857      2.00000
    222      -3.1696      2.00000
    223      -3.1504      2.00000
    224      -3.1456      2.00000
    225      -3.1208      2.00000
    226      -3.0798      2.00000
    227      -3.0391      2.00000
    228      -3.0156      2.00000
    229      -2.9830      2.00000
    230      -2.9751      2.00000
    231      -2.9656      2.00000
    232      -2.9613      2.00000
    233      -2.9233      2.00000
    234      -2.8950      2.00000
    235      -2.8807      2.00000
    236      -2.8246      2.00000
    237      -2.8054      2.00000
    238      -2.8001      2.00000
    239      -2.7681      2.00000
    240      -2.7516      2.00000
    241      -2.7402      2.00000
    242      -2.7202      2.00000
    243      -2.7156      2.00000
    244      -2.7086      2.00000
    245      -2.6880      2.00000
    246      -2.6820      2.00000
    247      -2.6625      2.00000
    248      -2.6387      2.00000
    249      -2.6228      2.00000
    250      -2.5987      2.00000
    251      -2.5791      2.00000
    252      -2.5533      2.00000
    253      -2.5357      2.00000
    254      -2.5313      2.00000
    255      -2.5057      2.00000
    256      -2.4900      2.00000
    257      -2.4839      2.00000
    258      -2.4647      2.00000
    259      -2.4342      2.00000
    260      -2.4096      2.00000
    261      -2.3955      2.00000
    262      -2.3826      2.00000
    263      -2.3625      2.00000
    264      -2.3355      2.00000
    265      -2.3017      2.00000
    266      -2.2917      2.00000
    267      -2.2826      2.00000
    268      -2.2323      2.00000
    269      -2.2215      2.00000
    270      -2.2136      2.00000
    271      -2.1745      2.00000
    272      -2.1452      2.00000
    273      -2.1233      2.00000
    274      -2.0973      2.00000
    275      -2.0624      2.00000
    276      -1.9465      2.00000
    277      -1.6348      2.00000
    278      -1.3034      2.00000
    279      -1.2004      2.00000
    280      -1.1221      2.00000
    281      -1.0869      2.00000
    282      -1.0337      2.00000
    283      -0.9640      2.00000
    284      -0.9549      2.00000
    285      -0.9375      2.00000
    286      -0.8719      2.00000
    287      -0.8501      2.00000
    288      -0.8195      2.00000
    289      -0.8081      2.00000
    290      -0.7870      2.00000
    291      -0.7561      2.00000
    292      -0.7351      2.00000
    293      -0.7269      2.00000
    294      -0.7137      2.00000
    295      -0.6917      2.00000
    296      -0.6829      2.00000
    297      -0.6503      2.00000
    298      -0.6271      2.00000
    299      -0.6172      2.00000
    300      -0.6082      2.00000
    301      -0.5789      2.00000
    302      -0.5709      2.00000
    303      -0.5545      2.00000
    304      -0.5358      2.00000
    305      -0.5317      2.00000
    306      -0.4868      2.00000
    307      -0.4686      2.00000
    308      -0.4648      2.00000
    309      -0.4560      2.00000
    310      -0.4275      2.00000
    311      -0.4039      2.00000
    312      -0.3998      2.00000
    313      -0.3703      2.00000
    314      -0.3652      2.00000
    315      -0.3510      2.00000
    316      -0.3320      2.00000
    317      -0.3182      2.00000
    318      -0.3094      2.00000
    319      -0.2965      2.00000
    320      -0.2790      2.00000
    321      -0.2750      2.00000
    322      -0.2455      2.00000
    323      -0.2395      2.00000
    324      -0.2346      2.00000
    325      -0.2189      2.00000
    326      -0.2045      2.00000
    327      -0.1733      2.00000
    328      -0.1560      2.00000
    329      -0.1397      2.00000
    330      -0.1348      2.00000
    331      -0.1322      2.00000
    332      -0.1207      2.00000
    333      -0.0778      2.00000
    334      -0.0601      2.00000
    335      -0.0395      2.00000
    336      -0.0186      2.00000
    337      -0.0028      2.00000
    338       0.0033      2.00000
    339       0.0258      2.00000
    340       0.0449      2.00000
    341       0.0555      2.00000
    342       0.0741      2.00000
    343       0.0845      2.00000
    344       0.1294      2.00000
    345       0.1560      2.00000
    346       0.1737      2.00000
    347       0.1858      2.00000
    348       0.2058      2.00000
    349       0.2213      2.00000
    350       0.2387      2.00000
    351       0.2539      2.00000
    352       0.2717      2.00000
    353       0.3028      2.00000
    354       0.3261      2.00000
    355       0.3318      2.00000
    356       0.3700      2.00000
    357       0.3941      2.00000
    358       0.4166      2.00000
    359       0.4410      2.00000
    360       0.4666      2.00000
    361       0.4861      2.00000
    362       0.5107      2.00000
    363       0.5349      2.00000
    364       0.5629      2.00000
    365       0.6305      2.00000
    366       0.6762      2.00000
    367       0.6880      2.00000
    368       0.7096      2.00000
    369       0.7196      2.00000
    370       0.7624      2.00000
    371       0.8316      2.00000
    372       0.8550      2.00000
    373       0.9147      2.00000
    374       0.9615      2.00000
    375       0.9791      2.00000
    376       1.0170      2.00000
    377       1.0310      2.00000
    378       1.0512      2.00000
    379       1.0751      2.00000
    380       1.0789      2.00000
    381       1.1057      2.00000
    382       1.1161      2.00000
    383       1.1421      2.00000
    384       1.1646      2.00000
    385       1.1812      2.00000
    386       1.2064      2.00000
    387       1.2207      2.00000
    388       1.2290      2.00000
    389       1.2541      2.00000
    390       1.2613      2.00000
    391       1.2722      2.00000
    392       1.2855      2.00000
    393       1.2950      2.00000
    394       1.3193      2.00000
    395       1.3310      2.00000
    396       1.3410      2.00000
    397       1.3558      2.00000
    398       1.3864      2.00000
    399       1.3987      2.00000
    400       1.4034      2.00000
    401       1.4100      2.00000
    402       1.4207      2.00000
    403       1.4278      2.00000
    404       1.4479      2.00000
    405       1.4663      2.00000
    406       1.4725      2.00000
    407       1.4837      2.00000
    408       1.4902      2.00000
    409       1.4979      2.00000
    410       1.5086      2.00000
    411       1.5507      2.00000
    412       1.5581      2.00000
    413       1.5811      2.00000
    414       1.5889      2.00000
    415       1.5987      2.00000
    416       1.6208      2.00000
    417       1.6284      2.00000
    418       1.6679      2.00000
    419       1.6810      2.00000
    420       1.7169      2.00000
    421       1.7227      2.00000
    422       1.7295      2.00000
    423       1.7475      2.00000
    424       1.7641      2.00000
    425       1.7802      2.00000
    426       1.8020      2.00000
    427       1.8297      2.00000
    428       1.8816      2.00000
    429       1.9189      2.00000
    430       1.9423      2.00000
    431       1.9947      2.00000
    432       2.0321      2.00000
    433       7.6097      0.00000
    434       7.9442      0.00000
    435       8.0715      0.00000
    436       8.0998      0.00000
    437       8.1282      0.00000
    438       8.1804      0.00000
    439       8.3060      0.00000
    440       8.3849      0.00000
    441       8.4028      0.00000
    442       8.4299      0.00000
    443       8.4550      0.00000
    444       8.4784      0.00000
    445       8.5240      0.00000
    446       8.5834      0.00000
    447       8.6172      0.00000
    448       8.6244      0.00000
    449       8.6457      0.00000
    450       8.7084      0.00000
    451       8.7372      0.00000
    452       8.7660      0.00000
    453       8.7901      0.00000
    454       8.7937      0.00000
    455       8.8214      0.00000
    456       8.8306      0.00000
    457       8.8501      0.00000
    458       8.9010      0.00000
    459       8.9118      0.00000
    460       8.9176      0.00000
    461       8.9448      0.00000
    462       8.9575      0.00000
    463       8.9715      0.00000
    464       8.9977      0.00000
    465       9.0295      0.00000
    466       9.0420      0.00000
    467       9.0676      0.00000
    468       9.0790      0.00000
    469       9.1046      0.00000
    470       9.1245      0.00000
    471       9.1333      0.00000
    472       9.1402      0.00000
    473       9.1605      0.00000
    474       9.1838      0.00000
    475       9.1959      0.00000
    476       9.2064      0.00000
    477       9.2403      0.00000
    478       9.2447      0.00000
    479       9.2590      0.00000
    480       9.2800      0.00000
    481       9.2857      0.00000
    482       9.3046      0.00000
    483       9.3103      0.00000
    484       9.3263      0.00000
    485       9.3393      0.00000
    486       9.3567      0.00000
    487       9.3632      0.00000
    488       9.3800      0.00000
    489       9.3821      0.00000
    490       9.4094      0.00000
    491       9.4281      0.00000
    492       9.4539      0.00000
    493       9.4602      0.00000
    494       9.4726      0.00000
    495       9.4935      0.00000
    496       9.5075      0.00000
    497       9.5169      0.00000
    498       9.5367      0.00000
    499       9.5483      0.00000
    500       9.5550      0.00000
    501       9.5733      0.00000
    502       9.5827      0.00000
    503       9.5881      0.00000
    504       9.6024      0.00000
    505       9.6213      0.00000
    506       9.6286      0.00000
    507       9.6442      0.00000
    508       9.6569      0.00000
    509       9.6692      0.00000
    510       9.6734      0.00000
    511       9.6939      0.00000
    512       9.7062      0.00000
    513       9.7245      0.00000
    514       9.7507      0.00000
    515       9.7828      0.00000
    516       9.7981      0.00000
    517       9.8159      0.00000
    518       9.8413      0.00000
    519       9.8506      0.00000
    520       9.8931      0.00000
    521       9.9164      0.00000
    522       9.9420      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3875      2.00000
      2     -36.2361      2.00000
      3     -36.1951      2.00000
      4     -36.1583      2.00000
      5     -36.1547      2.00000
      6     -36.0961      2.00000
      7     -36.0617      2.00000
      8     -35.9828      2.00000
      9     -35.9681      2.00000
     10     -35.9172      2.00000
     11     -35.9163      2.00000
     12     -35.8571      2.00000
     13     -35.8487      2.00000
     14     -35.8445      2.00000
     15     -35.8114      2.00000
     16     -35.8068      2.00000
     17     -35.7568      2.00000
     18     -35.7239      2.00000
     19     -35.6872      2.00000
     20     -35.6655      2.00000
     21     -35.6580      2.00000
     22     -35.5780      2.00000
     23     -35.5700      2.00000
     24     -35.5626      2.00000
     25     -35.5052      2.00000
     26     -35.5026      2.00000
     27     -35.4947      2.00000
     28     -35.4624      2.00000
     29     -35.4410      2.00000
     30     -35.4380      2.00000
     31     -18.6643      2.00000
     32     -18.5884      2.00000
     33     -18.5645      2.00000
     34     -18.4208      2.00000
     35     -18.3321      2.00000
     36     -18.3256      2.00000
     37     -18.2733      2.00000
     38     -18.2543      2.00000
     39     -18.2176      2.00000
     40     -18.1857      2.00000
     41     -18.1568      2.00000
     42     -18.0879      2.00000
     43     -18.0725      2.00000
     44     -18.0515      2.00000
     45     -18.0239      2.00000
     46     -18.0057      2.00000
     47     -17.9806      2.00000
     48     -17.9248      2.00000
     49     -17.8609      2.00000
     50     -17.6380      2.00000
     51     -17.5445      2.00000
     52     -17.5179      2.00000
     53     -17.5091      2.00000
     54     -17.5003      2.00000
     55     -17.4578      2.00000
     56     -17.3885      2.00000
     57     -17.3744      2.00000
     58     -17.3498      2.00000
     59     -17.3295      2.00000
     60     -17.3239      2.00000
     61     -17.3033      2.00000
     62     -17.2978      2.00000
     63     -17.2806      2.00000
     64     -17.2759      2.00000
     65     -17.2390      2.00000
     66     -17.2236      2.00000
     67     -17.2036      2.00000
     68     -17.1994      2.00000
     69     -17.1907      2.00000
     70     -17.1749      2.00000
     71     -17.1526      2.00000
     72     -17.1342      2.00000
     73     -17.1305      2.00000
     74     -17.1226      2.00000
     75     -17.1029      2.00000
     76     -17.0944      2.00000
     77     -17.0885      2.00000
     78     -17.0750      2.00000
     79     -17.0617      2.00000
     80     -17.0514      2.00000
     81     -17.0489      2.00000
     82     -17.0423      2.00000
     83     -17.0261      2.00000
     84     -17.0134      2.00000
     85     -17.0004      2.00000
     86     -16.9917      2.00000
     87     -16.9790      2.00000
     88     -16.9751      2.00000
     89     -16.9623      2.00000
     90     -16.9594      2.00000
     91     -16.9562      2.00000
     92     -16.9416      2.00000
     93     -16.9324      2.00000
     94     -16.9231      2.00000
     95     -16.8959      2.00000
     96     -16.8884      2.00000
     97     -16.8856      2.00000
     98     -16.8775      2.00000
     99     -16.8678      2.00000
    100     -16.8599      2.00000
    101     -16.8411      2.00000
    102     -16.8399      2.00000
    103     -16.8314      2.00000
    104     -16.8216      2.00000
    105     -16.8090      2.00000
    106     -16.8035      2.00000
    107     -16.7868      2.00000
    108     -16.7722      2.00000
    109     -16.7625      2.00000
    110     -16.7542      2.00000
    111     -16.7470      2.00000
    112     -16.7416      2.00000
    113     -16.7243      2.00000
    114     -16.7175      2.00000
    115     -16.7123      2.00000
    116     -16.7086      2.00000
    117     -16.7014      2.00000
    118     -16.6835      2.00000
    119     -16.6680      2.00000
    120     -16.6404      2.00000
    121     -16.6388      2.00000
    122     -16.6260      2.00000
    123     -16.6124      2.00000
    124     -16.6025      2.00000
    125     -16.5950      2.00000
    126     -16.5864      2.00000
    127     -16.5820      2.00000
    128     -16.5690      2.00000
    129     -16.5513      2.00000
    130     -16.5492      2.00000
    131     -16.5381      2.00000
    132     -16.5079      2.00000
    133     -16.4806      2.00000
    134     -16.4615      2.00000
    135     -16.4452      2.00000
    136     -16.4111      2.00000
    137     -16.3973      2.00000
    138     -16.3775      2.00000
    139     -16.3516      2.00000
    140     -15.7743      2.00000
    141     -15.6940      2.00000
    142     -15.6680      2.00000
    143     -15.6241      2.00000
    144     -15.5660      2.00000
    145     -15.5145      2.00000
    146     -15.5073      2.00000
    147     -15.4765      2.00000
    148     -15.4546      2.00000
    149     -15.4371      2.00000
    150     -15.4083      2.00000
    151     -15.3770      2.00000
    152     -15.3528      2.00000
    153     -15.3452      2.00000
    154     -15.3356      2.00000
    155     -15.3286      2.00000
    156     -15.3168      2.00000
    157     -15.2900      2.00000
    158     -15.2615      2.00000
    159     -15.2496      2.00000
    160     -15.2295      2.00000
    161     -15.2213      2.00000
    162     -15.2073      2.00000
    163     -15.1930      2.00000
    164     -15.1901      2.00000
    165     -15.1873      2.00000
    166     -15.1612      2.00000
    167     -15.1489      2.00000
    168     -15.1438      2.00000
    169     -15.1282      2.00000
    170     -15.1186      2.00000
    171     -15.0925      2.00000
    172     -15.0825      2.00000
    173     -15.0646      2.00000
    174     -15.0562      2.00000
    175     -15.0531      2.00000
    176     -15.0511      2.00000
    177     -15.0170      2.00000
    178     -15.0111      2.00000
    179     -15.0050      2.00000
    180     -14.9774      2.00000
    181     -14.9639      2.00000
    182     -14.9459      2.00000
    183     -14.9316      2.00000
    184     -14.9243      2.00000
    185     -14.8982      2.00000
    186     -14.8958      2.00000
    187     -14.8804      2.00000
    188     -14.8636      2.00000
    189     -14.8417      2.00000
    190     -14.8373      2.00000
    191     -14.8027      2.00000
    192     -14.7772      2.00000
    193     -14.7699      2.00000
    194     -14.7431      2.00000
    195     -14.6491      2.00000
    196     -14.6147      2.00000
    197     -14.5282      2.00000
    198     -14.4714      2.00000
    199      -6.2773      2.00000
    200      -5.4061      2.00000
    201      -5.2909      2.00000
    202      -5.1979      2.00000
    203      -5.1295      2.00000
    204      -5.0526      2.00000
    205      -5.0017      2.00000
    206      -4.9932      2.00000
    207      -4.9559      2.00000
    208      -4.9249      2.00000
    209      -4.8996      2.00000
    210      -4.8142      2.00000
    211      -4.7956      2.00000
    212      -4.7791      2.00000
    213      -4.7083      2.00000
    214      -4.6879      2.00000
    215      -4.6641      2.00000
    216      -4.6131      2.00000
    217      -4.5460      2.00000
    218      -3.5573      2.00000
    219      -3.3787      2.00000
    220      -3.3048      2.00000
    221      -3.2632      2.00000
    222      -3.1686      2.00000
    223      -3.1462      2.00000
    224      -3.1191      2.00000
    225      -3.0992      2.00000
    226      -3.0704      2.00000
    227      -3.0485      2.00000
    228      -3.0385      2.00000
    229      -3.0078      2.00000
    230      -2.9771      2.00000
    231      -2.9734      2.00000
    232      -2.9394      2.00000
    233      -2.9322      2.00000
    234      -2.8828      2.00000
    235      -2.8553      2.00000
    236      -2.8252      2.00000
    237      -2.8079      2.00000
    238      -2.7747      2.00000
    239      -2.7641      2.00000
    240      -2.7531      2.00000
    241      -2.7456      2.00000
    242      -2.7328      2.00000
    243      -2.7249      2.00000
    244      -2.7017      2.00000
    245      -2.6874      2.00000
    246      -2.6743      2.00000
    247      -2.6500      2.00000
    248      -2.6397      2.00000
    249      -2.6200      2.00000
    250      -2.6044      2.00000
    251      -2.5929      2.00000
    252      -2.5771      2.00000
    253      -2.5525      2.00000
    254      -2.5375      2.00000
    255      -2.5254      2.00000
    256      -2.5112      2.00000
    257      -2.4871      2.00000
    258      -2.4526      2.00000
    259      -2.4376      2.00000
    260      -2.4235      2.00000
    261      -2.4011      2.00000
    262      -2.3877      2.00000
    263      -2.3599      2.00000
    264      -2.3564      2.00000
    265      -2.3320      2.00000
    266      -2.2889      2.00000
    267      -2.2758      2.00000
    268      -2.2384      2.00000
    269      -2.2183      2.00000
    270      -2.2128      2.00000
    271      -2.1788      2.00000
    272      -2.1454      2.00000
    273      -2.1259      2.00000
    274      -2.0942      2.00000
    275      -2.0573      2.00000
    276      -1.9481      2.00000
    277      -1.6346      2.00000
    278      -1.4006      2.00000
    279      -1.2094      2.00000
    280      -1.1057      2.00000
    281      -1.0549      2.00000
    282      -1.0022      2.00000
    283      -0.9908      2.00000
    284      -0.9484      2.00000
    285      -0.9237      2.00000
    286      -0.8601      2.00000
    287      -0.8588      2.00000
    288      -0.8149      2.00000
    289      -0.7995      2.00000
    290      -0.7732      2.00000
    291      -0.7538      2.00000
    292      -0.7367      2.00000
    293      -0.7292      2.00000
    294      -0.7023      2.00000
    295      -0.6953      2.00000
    296      -0.6787      2.00000
    297      -0.6504      2.00000
    298      -0.6432      2.00000
    299      -0.6265      2.00000
    300      -0.6082      2.00000
    301      -0.6044      2.00000
    302      -0.5753      2.00000
    303      -0.5570      2.00000
    304      -0.5383      2.00000
    305      -0.5128      2.00000
    306      -0.4932      2.00000
    307      -0.4668      2.00000
    308      -0.4566      2.00000
    309      -0.4437      2.00000
    310      -0.4419      2.00000
    311      -0.4008      2.00000
    312      -0.3905      2.00000
    313      -0.3670      2.00000
    314      -0.3499      2.00000
    315      -0.3442      2.00000
    316      -0.3284      2.00000
    317      -0.3178      2.00000
    318      -0.3106      2.00000
    319      -0.2947      2.00000
    320      -0.2831      2.00000
    321      -0.2663      2.00000
    322      -0.2475      2.00000
    323      -0.2324      2.00000
    324      -0.2214      2.00000
    325      -0.2192      2.00000
    326      -0.1973      2.00000
    327      -0.1784      2.00000
    328      -0.1649      2.00000
    329      -0.1420      2.00000
    330      -0.1321      2.00000
    331      -0.1223      2.00000
    332      -0.1045      2.00000
    333      -0.0830      2.00000
    334      -0.0722      2.00000
    335      -0.0431      2.00000
    336      -0.0192      2.00000
    337      -0.0079      2.00000
    338       0.0038      2.00000
    339       0.0389      2.00000
    340       0.0549      2.00000
    341       0.0588      2.00000
    342       0.0867      2.00000
    343       0.0975      2.00000
    344       0.1153      2.00000
    345       0.1486      2.00000
    346       0.1836      2.00000
    347       0.1875      2.00000
    348       0.2057      2.00000
    349       0.2182      2.00000
    350       0.2375      2.00000
    351       0.2465      2.00000
    352       0.2741      2.00000
    353       0.3001      2.00000
    354       0.3275      2.00000
    355       0.3328      2.00000
    356       0.3738      2.00000
    357       0.3975      2.00000
    358       0.4169      2.00000
    359       0.4393      2.00000
    360       0.4690      2.00000
    361       0.4849      2.00000
    362       0.5131      2.00000
    363       0.5357      2.00000
    364       0.5611      2.00000
    365       0.6294      2.00000
    366       0.6711      2.00000
    367       0.6927      2.00000
    368       0.7003      2.00000
    369       0.7142      2.00000
    370       0.8023      2.00000
    371       0.8492      2.00000
    372       0.8814      2.00000
    373       0.9158      2.00000
    374       0.9261      2.00000
    375       0.9560      2.00000
    376       1.0094      2.00000
    377       1.0421      2.00000
    378       1.0651      2.00000
    379       1.0757      2.00000
    380       1.0857      2.00000
    381       1.0949      2.00000
    382       1.1127      2.00000
    383       1.1236      2.00000
    384       1.1507      2.00000
    385       1.1955      2.00000
    386       1.2045      2.00000
    387       1.2225      2.00000
    388       1.2280      2.00000
    389       1.2434      2.00000
    390       1.2603      2.00000
    391       1.2678      2.00000
    392       1.2876      2.00000
    393       1.3059      2.00000
    394       1.3199      2.00000
    395       1.3295      2.00000
    396       1.3329      2.00000
    397       1.3426      2.00000
    398       1.3699      2.00000
    399       1.3874      2.00000
    400       1.4041      2.00000
    401       1.4061      2.00000
    402       1.4114      2.00000
    403       1.4337      2.00000
    404       1.4464      2.00000
    405       1.4694      2.00000
    406       1.4796      2.00000
    407       1.4847      2.00000
    408       1.4951      2.00000
    409       1.5088      2.00000
    410       1.5162      2.00000
    411       1.5610      2.00000
    412       1.5630      2.00000
    413       1.5826      2.00000
    414       1.5914      2.00000
    415       1.5989      2.00000
    416       1.6187      2.00000
    417       1.6340      2.00000
    418       1.6497      2.00000
    419       1.6817      2.00000
    420       1.7126      2.00000
    421       1.7142      2.00000
    422       1.7295      2.00000
    423       1.7504      2.00000
    424       1.7656      2.00000
    425       1.7821      2.00000
    426       1.7999      2.00000
    427       1.8261      2.00000
    428       1.8840      2.00000
    429       1.9226      2.00000
    430       1.9421      2.00000
    431       1.9941      2.00000
    432       2.0299      2.00000
    433       7.5391      0.00000
    434       7.9472      0.00000
    435       8.0412      0.00000
    436       8.0933      0.00000
    437       8.1326      0.00000
    438       8.1616      0.00000
    439       8.3286      0.00000
    440       8.3454      0.00000
    441       8.4008      0.00000
    442       8.4365      0.00000
    443       8.4900      0.00000
    444       8.5182      0.00000
    445       8.5424      0.00000
    446       8.5739      0.00000
    447       8.6321      0.00000
    448       8.6488      0.00000
    449       8.6523      0.00000
    450       8.6907      0.00000
    451       8.7425      0.00000
    452       8.7459      0.00000
    453       8.7632      0.00000
    454       8.8025      0.00000
    455       8.8213      0.00000
    456       8.8333      0.00000
    457       8.8513      0.00000
    458       8.8778      0.00000
    459       8.9048      0.00000
    460       8.9312      0.00000
    461       8.9505      0.00000
    462       8.9789      0.00000
    463       8.9879      0.00000
    464       9.0061      0.00000
    465       9.0235      0.00000
    466       9.0458      0.00000
    467       9.0589      0.00000
    468       9.0999      0.00000
    469       9.1019      0.00000
    470       9.1220      0.00000
    471       9.1485      0.00000
    472       9.1562      0.00000
    473       9.1744      0.00000
    474       9.1808      0.00000
    475       9.2001      0.00000
    476       9.2239      0.00000
    477       9.2267      0.00000
    478       9.2374      0.00000
    479       9.2662      0.00000
    480       9.2777      0.00000
    481       9.2978      0.00000
    482       9.3005      0.00000
    483       9.3084      0.00000
    484       9.3283      0.00000
    485       9.3347      0.00000
    486       9.3579      0.00000
    487       9.3710      0.00000
    488       9.3820      0.00000
    489       9.3977      0.00000
    490       9.4190      0.00000
    491       9.4255      0.00000
    492       9.4397      0.00000
    493       9.4563      0.00000
    494       9.4735      0.00000
    495       9.4850      0.00000
    496       9.5097      0.00000
    497       9.5302      0.00000
    498       9.5377      0.00000
    499       9.5531      0.00000
    500       9.5656      0.00000
    501       9.5722      0.00000
    502       9.5788      0.00000
    503       9.5947      0.00000
    504       9.6091      0.00000
    505       9.6203      0.00000
    506       9.6392      0.00000
    507       9.6645      0.00000
    508       9.6765      0.00000
    509       9.6863      0.00000
    510       9.6916      0.00000
    511       9.7133      0.00000
    512       9.7304      0.00000
    513       9.7378      0.00000
    514       9.7621      0.00000
    515       9.7774      0.00000
    516       9.7884      0.00000
    517       9.8062      0.00000
    518       9.8431      0.00000
    519       9.8667      0.00000
    520       9.8940      0.00000
    521       9.9257      0.00000
    522       9.9704      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.591  -0.053  -0.035  10.337   0.070
 -0.043   0.054   0.020  -0.053  -8.543  -0.026   0.070  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.148   0.047   0.036
  0.083  -0.105  -0.035  10.337   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.273   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.038   0.110   0.072
  0.522   0.138  -0.082   0.233   0.152  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.037  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.038  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16960.13777-16749.04273-15821.65358    24.82023    10.03950     0.21810
  Hartree  5552.80770  5649.64163  6121.86748     9.12478    15.46356     4.90642
  E(xc)   -4053.95424 -4053.17505 -4048.91938     0.21208     0.08365    -0.00320
  Local   -1870.30655 -2152.07982 -3509.01349   -24.32318   -31.44819    -7.52166
  n-local -2182.93798 -2181.56497 -2199.66438     0.85130     0.16199     0.39331
  augment  1164.27468  1162.65782  1165.98985    -0.75907     0.42902     0.10057
  Kinetic 15137.86716 15108.53935 15077.76284   -14.01931     5.48444     1.83474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.48352   -51.12029   -49.72718    -4.09317     0.21397    -0.07173
  in kB     -47.41072   -49.98916   -48.62687    -4.00260     0.20924    -0.07014
  external pressure =      -48.68 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
 -----------------------------------------------------------------------------------------------
   0.940E+02 0.410E+01 0.101E+03   -.112E+03 0.538E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   -.111E-03 0.123E-05 -.159E-04
   0.995E+02 0.407E+01 0.105E+03   -.119E+03 0.341E+01 -.132E+03   0.193E+02 -.749E+01 0.269E+02   -.610E-04 -.212E-03 0.781E-04
   0.105E+03 0.816E+01 0.907E+02   -.122E+03 0.162E+01 -.117E+03   0.170E+02 -.977E+01 0.263E+02   0.101E-03 -.277E-04 0.146E-03
   -.895E+02 0.234E+01 -.973E+02   0.106E+03 -.134E+02 0.124E+03   -.161E+02 0.111E+02 -.266E+02   0.337E-04 -.708E-04 -.140E-04
   -.108E+03 -.631E+01 -.110E+03   0.126E+03 -.254E+01 0.138E+03   -.174E+02 0.885E+01 -.283E+02   -.807E-04 -.285E-03 0.255E-03
   -.874E+02 -.141E+01 -.101E+03   0.104E+03 -.913E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.105E-03 -.627E-04 0.958E-04
   -.509E+02 0.789E+02 0.100E+03   0.515E+02 -.989E+02 -.127E+03   -.632E+00 0.199E+02 0.267E+02   0.137E-03 -.425E-04 0.176E-04
   -.631E+02 0.838E+02 0.102E+03   0.660E+02 -.105E+03 -.129E+03   -.298E+01 0.208E+02 0.268E+02   0.209E-03 0.254E-03 0.151E-03
   -.673E+02 0.904E+02 0.824E+02   0.674E+02 -.111E+03 -.107E+03   -.176E-01 0.207E+02 0.249E+02   -.472E-04 -.113E-03 -.479E-04
   0.444E+02 -.767E+02 -.915E+02   -.427E+02 0.962E+02 0.118E+03   -.167E+01 -.195E+02 -.261E+02   0.200E-03 0.991E-04 0.361E-04
   0.694E+02 -.919E+02 -.108E+03   -.720E+02 0.113E+03 0.136E+03   0.264E+01 -.207E+02 -.274E+02   0.162E-03 -.108E-03 0.112E-03
   0.454E+02 -.760E+02 -.100E+03   -.446E+02 0.958E+02 0.128E+03   -.774E+00 -.198E+02 -.274E+02   0.146E-03 0.121E-04 0.125E-03
   -.426E+02 -.833E+02 0.100E+03   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   0.287E-04 0.193E-03 -.127E-04
   -.420E+02 -.895E+02 0.101E+03   0.592E+02 0.101E+03 -.128E+03   -.172E+02 -.118E+02 0.269E+02   -.979E-04 0.274E-03 0.154E-05
   -.503E+02 -.932E+02 0.985E+02   0.678E+02 0.104E+03 -.124E+03   -.175E+02 -.103E+02 0.252E+02   0.353E-04 0.225E-03 -.762E-04
   0.432E+02 0.745E+02 -.102E+03   -.606E+02 -.828E+02 0.129E+03   0.174E+02 0.833E+01 -.268E+02   0.660E-04 0.281E-03 -.433E-04
   0.566E+02 0.809E+02 -.118E+03   -.726E+02 -.923E+02 0.144E+03   0.160E+02 0.114E+02 -.254E+02   -.107E-04 0.680E-04 -.111E-03
   0.420E+02 0.775E+02 -.101E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.954E+01 -.275E+02   0.101E-04 0.109E-03 -.181E-04
   -.935E+02 -.387E+01 0.101E+03   0.111E+03 -.547E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   -.381E-04 -.310E-04 0.197E-03
   -.934E+02 0.570E+01 0.974E+02   0.111E+03 -.153E+02 -.125E+03   -.178E+02 0.956E+01 0.280E+02   -.427E-04 -.441E-03 -.697E-03
   -.917E+02 -.141E+01 0.102E+03   0.109E+03 -.823E+01 -.128E+03   -.174E+02 0.964E+01 0.263E+02   -.239E-04 -.760E-04 0.107E-03
   0.875E+02 -.763E+00 -.101E+03   -.104E+03 0.114E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   -.133E-03 0.278E-04 0.302E-03
   0.860E+02 -.211E+01 -.928E+02   -.101E+03 0.137E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   0.267E-03 0.217E-04 -.379E-03
   0.877E+02 0.183E+01 -.988E+02   -.105E+03 0.861E+01 0.127E+03   0.173E+02 -.104E+02 -.279E+02   -.783E-04 0.156E-05 0.220E-03
   0.523E+02 -.783E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.627E+00 -.200E+02 0.273E+02   0.224E-03 0.653E-04 -.166E-05
   0.542E+02 -.764E+02 0.939E+02   -.548E+02 0.958E+02 -.122E+03   0.603E+00 -.195E+02 0.284E+02   0.304E-03 -.137E-03 -.534E-03
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.965E+02 -.132E+03   0.118E+00 -.195E+02 0.266E+02   0.102E-03 0.725E-05 0.683E-04
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.945E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   0.143E-03 -.439E-04 0.279E-03
   -.512E+02 0.777E+02 -.845E+02   0.492E+02 -.968E+02 0.111E+03   0.200E+01 0.191E+02 -.261E+02   -.147E-03 0.245E-03 -.362E-03
   -.461E+02 0.707E+02 -.987E+02   0.455E+02 -.901E+02 0.127E+03   0.542E+00 0.194E+02 -.284E+02   0.819E-04 -.530E-04 0.334E-03
   0.401E+02 0.826E+02 0.102E+03   -.569E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   -.572E-05 0.136E-03 0.314E-03
   0.519E+02 0.586E+02 0.929E+02   -.695E+02 -.639E+02 -.122E+03   0.177E+02 0.527E+01 0.287E+02   0.509E-04 0.100E-02 -.112E-02
   0.430E+02 0.784E+02 0.106E+03   -.599E+02 -.880E+02 -.132E+03   0.169E+02 0.961E+01 0.265E+02   -.478E-04 0.173E-03 0.119E-03
   -.429E+02 -.756E+02 -.102E+03   0.604E+02 0.843E+02 0.129E+03   -.175E+02 -.868E+01 -.271E+02   0.312E-04 0.182E-03 0.298E-03
   -.466E+02 -.676E+02 -.107E+03   0.633E+02 0.752E+02 0.133E+03   -.168E+02 -.760E+01 -.263E+02   0.314E-04 0.966E-03 -.202E-03
   -.402E+02 -.746E+02 -.979E+02   0.577E+02 0.828E+02 0.126E+03   -.175E+02 -.816E+01 -.283E+02   0.466E-04 -.428E-04 0.425E-03
   -.650E+02 -.238E+02 0.664E+00   0.907E+02 0.429E+02 -.609E+00   -.258E+02 -.191E+02 -.547E-01   0.214E-03 0.203E-03 0.146E-03
   -.666E+02 -.244E+02 0.173E+01   0.923E+02 0.444E+02 -.140E+01   -.257E+02 -.200E+02 -.329E+00   -.150E-03 0.770E-04 -.228E-03
   -.735E+02 -.204E+02 0.106E+02   0.996E+02 0.387E+02 -.111E+02   -.261E+02 -.183E+02 0.575E+00   0.305E-03 0.196E-03 0.887E-04
   0.666E+02 0.234E+02 0.163E+01   -.925E+02 -.421E+02 -.162E+01   0.260E+02 0.187E+02 -.125E-01   0.580E-04 0.118E-03 0.692E-04
   0.773E+02 0.173E+02 -.226E+01   -.101E+03 -.390E+02 0.204E+01   0.237E+02 0.216E+02 0.217E+00   -.317E-03 -.891E-04 -.184E-03
   0.618E+02 0.237E+02 -.452E+00   -.875E+02 -.429E+02 0.831E+00   0.257E+02 0.192E+02 -.378E+00   0.229E-04 0.504E-04 0.122E-03
   0.520E+02 -.414E+02 -.116E+01   -.815E+02 0.541E+02 0.127E+01   0.295E+02 -.127E+02 -.113E+00   -.233E-03 0.849E-04 0.168E-03
   0.529E+02 -.413E+02 0.144E+01   -.826E+02 0.540E+02 -.181E+01   0.297E+02 -.127E+02 0.368E+00   0.260E-03 0.198E-03 -.257E-03
   0.517E+02 -.420E+02 0.933E+00   -.808E+02 0.555E+02 -.173E+00   0.291E+02 -.136E+02 -.758E+00   -.278E-03 0.184E-03 0.164E-03
   -.514E+02 0.440E+02 0.580E+00   0.806E+02 -.568E+02 -.104E+01   -.292E+02 0.128E+02 0.456E+00   -.114E-03 0.710E-04 0.143E-03
   -.570E+02 0.233E+02 -.711E+01   0.874E+02 -.351E+02 0.705E+01   -.304E+02 0.118E+02 0.595E-01   0.756E-03 0.837E-04 -.284E-03
   -.518E+02 0.438E+02 0.177E+01   0.813E+02 -.565E+02 -.169E+01   -.295E+02 0.127E+02 -.830E-01   -.121E-03 0.566E-04 0.992E-04
   0.108E+02 0.666E+02 -.226E-01   -.705E+01 -.985E+02 0.122E+00   -.377E+01 0.319E+02 -.993E-01   0.125E-03 -.175E-03 0.129E-03
   -.291E+01 0.676E+02 -.681E+01   0.794E+01 -.999E+02 0.773E+01   -.504E+01 0.323E+02 -.921E+00   0.128E-04 0.277E-03 -.281E-03
   0.174E+02 0.701E+02 -.239E+01   -.142E+02 -.102E+03 0.328E+01   -.323E+01 0.317E+02 -.887E+00   0.394E-04 -.105E-03 0.213E-03
   -.964E+01 -.680E+02 -.140E+01   0.601E+01 0.999E+02 0.149E+01   0.363E+01 -.319E+02 -.815E-01   0.107E-03 0.932E-04 0.116E-03
   0.138E+02 -.559E+02 -.301E+01   -.210E+02 0.872E+02 0.276E+01   0.715E+01 -.312E+02 0.248E+00   -.189E-03 0.477E-03 -.161E-03
   -.963E+01 -.667E+02 0.318E+01   0.577E+01 0.986E+02 -.318E+01   0.385E+01 -.319E+02 -.678E-02   0.534E-04 -.154E-05 0.993E-04
   -.858E+02 0.132E+02 0.221E+01   0.114E+03 0.164E+01 -.286E+01   -.285E+02 -.148E+02 0.648E+00   0.246E-03 0.318E-04 0.937E-04
   -.798E+02 0.927E+01 0.155E+02   0.107E+03 0.629E+01 -.184E+02   -.277E+02 -.156E+02 0.287E+01   -.809E-04 -.123E-03 -.361E-03
   -.876E+02 0.137E+02 -.294E+01   0.116E+03 0.116E+01 0.309E+01   -.289E+02 -.148E+02 -.154E+00   0.765E-04 -.521E-04 0.124E-03
   0.844E+02 -.134E+02 0.240E+01   -.113E+03 -.144E+01 -.320E+01   0.285E+02 0.149E+02 0.803E+00   0.199E-03 -.212E-05 0.178E-03
   0.694E+02 0.784E+01 0.337E+01   -.959E+02 -.245E+02 -.401E+01   0.265E+02 0.167E+02 0.642E+00   -.298E-03 -.364E-03 0.530E-04
   0.853E+02 -.126E+02 0.665E+01   -.114E+03 -.224E+01 -.737E+01   0.283E+02 0.149E+02 0.728E+00   0.871E-04 -.995E-04 0.855E-04
   0.319E+02 -.811E+02 0.380E+01   -.589E+02 0.983E+02 -.465E+01   0.270E+02 -.172E+02 0.847E+00   0.993E-05 0.191E-03 0.935E-04
   0.398E+02 -.765E+02 0.723E+01   -.674E+02 0.931E+02 -.948E+01   0.276E+02 -.167E+02 0.225E+01   0.169E-03 0.136E-03 -.335E-03
   0.318E+02 -.851E+02 0.524E+01   -.591E+02 0.103E+03 -.597E+01   0.273E+02 -.177E+02 0.724E+00   -.686E-04 0.229E-03 0.591E-04
   -.348E+02 0.828E+02 0.189E+01   0.620E+02 -.100E+03 -.250E+01   -.272E+02 0.176E+02 0.609E+00   0.212E-03 0.626E-04 0.898E-04
   -.558E+02 0.544E+02 -.169E+02   0.840E+02 -.680E+02 0.184E+02   -.282E+02 0.136E+02 -.148E+01   0.328E-03 -.148E-05 0.113E-03
   -.317E+02 0.804E+02 0.306E+01   0.587E+02 -.977E+02 -.321E+01   -.270E+02 0.173E+02 0.150E+00   0.122E-03 0.943E-04 0.981E-04
   0.554E+02 0.674E+02 0.225E+01   -.568E+02 -.995E+02 -.305E+01   0.141E+01 0.321E+02 0.798E+00   -.139E-03 -.748E-04 0.114E-03
   0.575E+02 0.672E+02 0.105E+02   -.594E+02 -.991E+02 -.121E+02   0.190E+01 0.319E+02 0.156E+01   -.671E-04 0.521E-03 -.101E-03
   0.625E+02 0.678E+02 0.905E+01   -.646E+02 -.999E+02 -.102E+02   0.210E+01 0.321E+02 0.120E+01   -.174E-03 -.166E-03 -.687E-04
   -.546E+02 -.672E+02 0.324E+01   0.561E+02 0.992E+02 -.435E+01   -.144E+01 -.320E+02 0.111E+01   -.972E-04 -.573E-04 0.165E-03
   -.450E+02 -.647E+02 -.280E+02   0.457E+02 0.964E+02 0.337E+02   -.735E+00 -.317E+02 -.573E+01   -.379E-04 0.496E-03 0.383E-03
   -.533E+02 -.676E+02 0.203E+01   0.547E+02 0.996E+02 -.202E+01   -.136E+01 -.320E+02 -.941E-02   -.152E-03 -.422E-04 0.119E-03
   -.554E-01 0.135E+00 0.302E+02   0.311E-01 0.338E-02 -.631E+02   0.248E-01 -.138E+00 0.329E+02   0.127E-04 0.480E-04 0.190E-03
   -.157E+02 -.335E+02 0.268E+02   0.265E+02 0.575E+02 -.465E+02   -.109E+02 -.240E+02 0.198E+02   -.809E-03 -.158E-02 0.204E-02
   0.107E+00 0.216E+01 0.508E+02   -.478E+00 -.253E+01 -.833E+02   0.371E+00 0.369E+00 0.325E+02   -.535E-04 -.513E-04 0.405E-03
   0.139E-01 -.218E+01 0.235E+02   0.336E+00 0.310E+01 -.564E+02   -.349E+00 -.919E+00 0.329E+02   0.108E-04 0.321E-04 -.180E-03
   0.360E+02 0.821E+02 -.473E+02   -.479E+02 -.112E+03 0.635E+02   0.118E+02 0.300E+02 -.162E+02   -.679E-03 -.137E-02 -.163E-02
   0.422E-01 0.286E+00 0.305E+02   -.267E+00 -.486E+00 -.633E+02   0.225E+00 0.200E+00 0.328E+02   -.127E-04 0.141E-05 0.105E-03
   0.107E+03 0.459E+02 0.303E+01   -.105E+03 -.467E+02 -.302E+01   -.195E+01 0.807E+00 -.131E-01   -.117E-03 0.161E-03 0.203E-03
   0.111E+03 0.562E+02 0.107E+02   -.109E+03 -.558E+02 -.109E+02   -.251E+01 -.361E+00 0.184E+00   0.133E-03 0.836E-03 -.996E-04
   0.115E+03 0.363E+02 0.421E+02   -.113E+03 -.375E+02 -.406E+02   -.189E+01 0.126E+01 -.159E+01   -.968E-04 0.169E-03 0.306E-03
   -.105E+03 -.443E+02 -.387E+01   0.103E+03 0.451E+02 0.350E+01   0.190E+01 -.841E+00 0.374E+00   -.135E-03 0.159E-03 0.181E-03
   -.127E+03 -.688E+02 -.585E+01   0.124E+03 0.678E+02 0.675E+01   0.322E+01 0.989E+00 -.897E+00   -.138E-03 0.384E-04 -.537E-03
   -.107E+03 -.482E+02 0.115E+02   0.105E+03 0.489E+02 -.111E+02   0.201E+01 -.731E+00 -.453E+00   -.103E-03 0.440E-04 0.160E-03
   -.964E+02 0.703E+02 0.307E+01   0.961E+02 -.682E+02 -.307E+01   0.327E+00 -.210E+01 -.464E-02   -.216E-04 -.118E-03 0.190E-03
   -.997E+02 0.657E+02 -.534E+00   0.988E+02 -.637E+02 -.272E+00   0.956E+00 -.202E+01 0.808E+00   -.381E-03 -.476E-03 -.997E-05
   -.103E+03 0.726E+02 0.287E+02   0.103E+03 -.706E+02 -.278E+02   0.252E-01 -.202E+01 -.953E+00   -.183E-03 -.213E-03 0.238E-03
   0.936E+02 -.748E+02 -.342E+01   -.933E+02 0.727E+02 0.302E+01   -.282E+00 0.215E+01 0.402E+00   -.160E-04 -.641E-05 0.335E-04
   0.108E+03 -.430E+02 -.163E+02   -.106E+03 0.410E+02 0.163E+02   -.213E+01 0.195E+01 -.455E-01   0.240E-03 -.357E-03 -.387E-03
   0.929E+02 -.691E+02 0.122E+02   -.925E+02 0.670E+02 -.118E+02   -.346E+00 0.208E+01 -.451E+00   0.857E-05 -.990E-04 0.154E-03
   -.106E+02 -.118E+03 0.393E+01   0.895E+01 0.116E+03 -.391E+01   0.161E+01 0.132E+01 -.215E-01   0.160E-03 0.832E-04 0.188E-03
   0.136E+02 -.116E+03 -.741E+01   -.142E+02 0.114E+03 0.654E+01   0.590E+00 0.205E+01 0.876E+00   0.302E-03 -.173E-03 -.690E-04
   -.140E+02 -.125E+03 0.313E+02   0.122E+02 0.123E+03 -.305E+02   0.182E+01 0.120E+01 -.776E+00   0.185E-03 -.870E-04 0.270E-03
   0.108E+02 0.118E+03 -.563E+01   -.909E+01 -.116E+03 0.520E+01   -.166E+01 -.138E+01 0.429E+00   0.198E-03 0.125E-03 0.233E-04
   -.537E+02 0.106E+03 -.998E+01   0.526E+02 -.103E+03 0.104E+02   0.104E+01 -.255E+01 -.381E+00   -.146E-03 0.157E-03 -.280E-03
   0.119E+02 0.116E+03 0.121E+02   -.103E+02 -.114E+03 -.116E+02   -.160E+01 -.138E+01 -.489E+00   0.947E-04 0.942E-04 0.110E-03
   -.723E+01 0.279E+01 -.588E+02   0.729E+01 -.281E+01 0.585E+02   -.560E-01 0.143E-01 0.325E+00   0.214E-03 -.403E-04 0.309E-04
   0.252E+01 0.178E+02 -.437E+02   -.224E+01 -.178E+02 0.442E+02   -.285E+00 -.335E-01 -.515E+00   0.279E-04 0.147E-03 0.137E-03
   0.221E+00 0.215E+01 -.485E+02   -.179E+00 -.210E+01 0.488E+02   -.422E-01 -.457E-01 -.308E+00   0.101E-04 0.106E-04 0.320E-03
   0.109E+02 0.518E+01 0.436E+02   -.107E+02 -.497E+01 -.443E+02   -.131E+00 -.202E+00 0.617E+00   -.555E-05 0.254E-03 -.131E-03
   0.938E+01 -.128E+02 0.552E+02   -.961E+01 0.128E+02 -.544E+02   0.232E+00 0.635E-01 -.771E+00   -.954E-05 0.366E-04 -.145E-03
   0.922E+00 -.332E+00 0.554E+02   -.885E+00 0.314E+00 -.554E+02   -.360E-01 0.184E-01 -.151E-01   0.263E-04 0.855E-05 0.206E-03
   0.279E+01 -.557E+00 -.620E+02   -.273E+01 0.524E+00 0.617E+02   -.641E-01 0.341E-01 0.293E+00   0.398E-04 0.296E-04 0.129E-03
   0.638E+01 -.170E+02 -.591E+02   -.682E+01 0.168E+02 0.587E+02   0.441E+00 0.150E+00 0.406E+00   0.490E-04 0.312E-04 -.178E-03
   0.216E+01 0.353E+01 -.315E+02   -.204E+01 -.342E+01 0.326E+02   -.116E+00 -.108E+00 -.104E+01   -.920E-05 0.104E-03 0.102E-03
   -.510E+01 0.192E+01 0.438E+02   0.503E+01 -.192E+01 -.444E+02   0.648E-01 -.618E-02 0.522E+00   0.535E-04 0.154E-04 0.846E-04
   -.120E+02 -.110E+02 0.257E+02   0.118E+02 0.105E+02 -.269E+02   0.225E+00 0.513E+00 0.114E+01   0.220E-03 -.564E-04 -.317E-03
   0.274E+01 0.298E+01 0.737E+02   -.264E+01 -.291E+01 -.731E+02   -.101E+00 -.691E-01 -.655E+00   0.432E-04 -.409E-04 0.256E-04
   0.101E+02 0.413E+02 0.102E+01   -.111E+02 -.405E+02 -.905E+00   0.997E+00 -.743E+00 -.117E+00   0.417E-04 -.166E-03 0.974E-04
   0.716E+01 0.376E+02 0.508E+01   -.829E+01 -.372E+02 -.502E+01   0.113E+01 -.447E+00 -.605E-01   0.318E-04 -.190E-03 -.226E-03
   0.114E+02 0.433E+02 -.739E+00   -.124E+02 -.424E+02 0.123E+01   0.100E+01 -.932E+00 -.490E+00   0.288E-04 -.198E-03 0.170E-03
   -.870E+01 -.417E+02 0.154E+01   0.973E+01 0.408E+02 -.164E+01   -.103E+01 0.825E+00 0.986E-01   0.954E-04 -.122E-03 0.127E-03
   -.149E+02 -.308E+02 -.111E+01   0.167E+02 0.298E+02 0.115E+01   -.179E+01 0.100E+01 -.374E-01   -.205E-03 -.251E-03 -.774E-04
   -.866E+01 -.415E+02 0.346E+01   0.973E+01 0.407E+02 -.316E+01   -.106E+01 0.772E+00 -.308E+00   0.148E-04 -.165E-03 0.129E-03
   -.411E+02 -.130E+02 0.148E+01   0.410E+02 0.117E+02 -.137E+01   0.147E+00 0.129E+01 -.104E+00   0.230E-03 0.171E-03 0.112E-03
   -.439E+02 -.811E+01 0.526E+01   0.438E+02 0.719E+01 -.541E+01   0.632E-01 0.923E+00 0.154E+00   0.226E-03 0.328E-03 -.210E-03
   -.463E+02 -.174E+02 0.102E+01   0.458E+02 0.160E+02 -.382E+00   0.538E+00 0.143E+01 -.638E+00   0.182E-03 0.128E-03 0.102E-03
   0.422E+02 0.141E+02 0.322E+01   -.418E+02 -.129E+02 -.340E+01   -.328E+00 -.127E+01 0.177E+00   0.266E-03 0.131E-03 0.171E-04
   0.461E+02 -.142E+01 -.593E+01   -.462E+02 0.348E+01 0.573E+01   0.729E-01 -.207E+01 0.200E+00   0.228E-03 -.374E-04 -.976E-04
   0.403E+02 0.121E+02 0.316E+01   -.401E+02 -.108E+02 -.285E+01   -.139E+00 -.128E+01 -.306E+00   0.171E-03 0.108E-03 0.143E-03
   0.315E+02 -.287E+02 0.369E+00   -.304E+02 0.292E+02 -.248E+00   -.113E+01 -.506E+00 -.120E+00   -.185E-03 0.153E-03 0.134E-03
   0.258E+02 -.261E+02 -.135E+01   -.252E+02 0.268E+02 0.598E+00   -.603E+00 -.668E+00 0.753E+00   -.820E-04 0.607E-03 -.101E-03
   0.327E+02 -.290E+02 0.457E+01   -.316E+02 0.294E+02 -.394E+01   -.112E+01 -.412E+00 -.636E+00   -.249E-03 0.153E-03 0.101E-03
   -.311E+02 0.277E+02 -.481E+00   0.298E+02 -.283E+02 0.351E+00   0.123E+01 0.546E+00 0.131E+00   -.157E-03 0.170E-03 0.163E-03
   -.179E+02 0.173E+02 -.152E+02   0.177E+02 -.176E+02 0.134E+02   0.264E+00 0.235E+00 0.175E+01   0.208E-03 0.600E-03 -.525E-03
   -.308E+02 0.295E+02 0.316E+01   0.297E+02 -.300E+02 -.275E+01   0.116E+01 0.507E+00 -.405E+00   -.155E-03 0.108E-03 0.136E-03
   0.777E+00 0.926E+00 -.772E+02   -.860E+00 -.113E+01 0.851E+02   0.845E-01 0.207E+00 -.783E+01   -.929E-05 -.131E-04 -.573E-04
   -.103E+02 -.164E+02 -.356E+02   0.122E+02 0.211E+02 0.389E+02   -.190E+01 -.474E+01 -.341E+01   -.541E-04 -.126E-03 -.107E-03
   -.274E+00 -.254E+00 -.754E+02   0.318E+00 0.298E+00 0.833E+02   -.440E-01 -.435E-01 -.785E+01   -.735E-06 -.166E-06 0.188E-04
   0.138E-01 0.356E+00 -.751E+02   -.134E-01 -.389E+00 0.830E+02   0.121E-03 0.335E-01 -.786E+01   -.109E-05 0.148E-05 0.385E-04
   -.165E+01 -.749E+01 0.581E+02   0.200E+01 0.866E+01 -.653E+02   -.365E+00 -.120E+01 0.721E+01   -.559E-04 -.123E-03 0.931E-04
   -.561E+00 -.138E+00 -.713E+02   0.628E+00 0.188E+00 0.792E+02   -.670E-01 -.497E-01 -.787E+01   -.501E-05 -.373E-05 0.470E-04
   0.190E+02 0.399E+02 -.439E+02   -.216E+02 -.457E+02 0.485E+02   0.258E+01 0.575E+01 -.460E+01   -.110E-03 -.231E-03 0.159E-03
 -----------------------------------------------------------------------------------------------
   -.174E+01 -.306E+01 -.100E+03   0.412E-12 0.171E-12 0.711E-13   0.174E+01 0.306E+01 0.100E+03   0.183E-02 0.411E-02 0.336E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84426      0.67922      0.43172         0.000492      0.000696      0.000656
      2.73726      0.59926      7.40038        -0.005347     -0.001361      0.002598
      2.89828      0.69476     14.24406        -0.000466     -0.000163      0.000446
      1.86520      7.53419      6.39144         0.002125      0.002209      0.000702
      2.00201      7.57896     13.29159        -0.001318      0.001024     -0.000297
      1.87176      7.54784     20.21820        -0.000397      0.000483      0.000543
      7.54578      2.10741      0.43559         0.000773      0.000691      0.000775
      7.60643      2.08557      7.37333         0.004661     -0.000374      0.002787
      7.48688      2.11562     14.26581         0.000254     -0.000733      0.000438
     -2.66053      6.11514      6.37135         0.001141      0.001699     -0.000566
     -2.84776      6.21957     13.26515        -0.000447      0.000115     -0.000866
     -2.70545      6.12939     20.21249         0.000580      0.000472      0.000321
      3.94331      5.46772      0.43872         0.000064      0.001023      0.000841
      3.96542      5.54360      7.38518         0.002127      0.003574      0.000389
      3.95436      5.45982     14.27954         0.000401      0.002991      0.002942
      0.82172      2.87210      6.41105         0.001254      0.000860      0.002653
      0.77571      2.46047     13.10391         0.000675     -0.009118     -0.010912
      0.82344      2.84120     20.20214         0.000076     -0.000881     -0.000462
      1.94118      7.59010      3.89275         0.000237      0.001568      0.000565
      2.01338      7.57082     10.80050        -0.006636     -0.002396     -0.000170
      1.94371      7.58437     17.71942         0.000869      0.000614      0.000468
      2.90272      0.72012      2.93351         0.000973      0.001016      0.000093
      2.96306      0.74469      9.88472         0.002287      0.002088      0.001411
      2.87980      0.71906     16.75006        -0.000555      0.001499      0.000173
     -2.75305      6.14338      3.87529         0.002355      0.000625     -0.000640
     -2.76896      6.14574     10.78159         0.007224     -0.003550     -0.001007
     -2.74958      6.13809     17.71010        -0.000368      0.000281      0.000270
      7.46659      2.14625      2.93588         0.000247      0.001089      0.000256
      7.37041      2.21777      9.85422        -0.002425      0.003293      0.001677
      7.48153      2.17931     16.76393        -0.000223      0.000829     -0.000354
      0.82633      2.76769      3.90623         0.000266     -0.000233      0.001802
      0.84664      2.97269     10.67452         0.004547      0.013744     -0.005120
      0.82503      2.82573     17.69752         0.000325      0.000419     -0.001120
      3.95188      5.38229      2.94002         0.000271      0.000380      0.000178
      3.94143      5.41579      9.88977         0.001074      0.009501     -0.000298
      3.94158      5.33384     16.77727        -0.000592     -0.003737      0.001320
     -0.84319      4.01813      1.68313         0.000573      0.000449      0.000564
     -0.89185      4.06562      8.59863        -0.000643      0.003623      0.000954
     -0.82530      4.00775     15.45194         0.001204     -0.001684     -0.000741
      5.61804      4.25304      5.13658         0.000934      0.001695     -0.000342
      5.69450      4.17576     12.05049        -0.000932      0.001529     -0.000695
      5.62465      4.24136     18.96807         0.000335      0.000321      0.000826
      1.70854      5.51702      1.68888         0.000565      0.000744      0.000821
      1.71736      5.55104      8.60943         0.001000      0.003790     -0.000890
      1.71183      5.54347     15.51552         0.000608      0.001830      0.001598
      3.05818      2.72301      5.15258         0.000555      0.000207      0.001105
      3.06279      2.68865     11.99863         0.000837      0.002169     -0.002165
      3.06309      2.74282     18.94860         0.000330      0.000330     -0.000067
     -0.86035      6.98808      1.68123         0.000652      0.001278      0.000382
     -0.85022      6.97835      8.63685         0.000657      0.000883      0.000126
     -0.86389      6.99310     15.51245        -0.001178      0.000539      0.002004
      5.64739      1.28036      5.14704         0.001138      0.001982      0.001173
      5.65876      1.25318     12.03798        -0.000150     -0.000053     -0.000162
      5.63926      1.27867     18.95510         0.000046      0.000497      0.000135
      5.02686      1.02721      1.64301         0.000098      0.000987      0.000201
      4.99710      1.03256      8.47622        -0.001267      0.002018     -0.004079
      5.04076      1.02892     15.50197        -0.000528      0.000249      0.000444
     -0.25207      7.24401      5.09502         0.000990      0.001907      0.002033
     -0.14255      7.18703     12.03896        -0.002905      0.001397      0.003568
     -0.24703      7.23811     18.91460         0.000151      0.000450     -0.000295
      6.14858      3.83107      1.63410         0.000830      0.000492      0.000022
      6.11933      3.84156      8.45532         0.000021      0.001156     -0.002998
      6.15083      3.86637     15.46219         0.001360      0.000142     -0.000863
     -1.36959      4.41111      5.08512         0.000949      0.000460      0.000808
     -1.35124      4.54326     12.11125         0.000243     -0.002923      0.004376
     -1.36939      4.43091     18.93992         0.000141      0.000324      0.000234
      3.15182      3.39683      1.64043         0.000377      0.001161      0.000257
      3.15977      3.43502      8.53910         0.001819      0.004563      0.002340
      3.10485      3.39057     15.42378        -0.001634      0.001028     -0.003035
      1.62127      4.84921      5.09930         0.000738      0.000511      0.000969
      1.60380      4.75413     12.26045         0.000753     -0.001158      0.009529
      1.61582      4.86221     18.94229        -0.000137      0.000185      0.000642
      4.77572      8.26477      1.91136         0.000460      0.000802      0.000838
      4.73975      8.23090      9.05806        -0.004002     -0.007106      0.027543
      4.76743      8.26564     15.85373        -0.000422     -0.000331      0.001766
      4.77607      8.25333      5.36861         0.000944      0.000892     -0.000667
      0.08966      0.26100     11.87675        -0.006116     -0.011647     -0.011233
      4.77650      8.26434     19.16305         0.000036      0.000067      0.000072
      1.19313      2.06339      1.66180         0.000081      0.000843      0.000292
      1.18434      2.03691      8.55628        -0.000040     -0.000032      0.003879
      1.17289      2.02229     15.52489        -0.001366     -0.000782     -0.002963
      3.57516      6.19118      5.10188         0.000451      0.001245      0.000067
      3.55906      6.11843     12.11691         0.000501      0.003120      0.003434
      3.57407      6.19023     18.96629         0.000068      0.000092      0.000132
      2.38428      8.26726      1.66222         0.000459      0.000763      0.000106
      7.10841      0.01932      8.52914        -0.002474      0.002613      0.002653
      7.18811      0.01070     15.54459        -0.000193     -0.000127      0.000208
     -2.38942      8.26390      5.09192         0.000640      0.001288      0.000030
     -2.15750      8.24474     12.04816        -0.004829      0.000309      0.000332
     -2.37776      8.26702     18.96004         0.000032      0.000758     -0.000176
      5.96819      6.19350      1.65776         0.000395      0.000821     -0.000124
     -3.46897      6.18629      8.50942         0.008021      0.000274      0.000995
      5.94192      6.22283     15.53654        -0.000030      0.000452      0.000016
      8.35605      2.05099      5.09484         0.000235      0.000559      0.000607
      7.97111      2.28140     12.04579         0.003604     -0.004216      0.000420
      8.35327      2.06983     18.96287         0.000048      0.000113     -0.000285
      0.00953      5.51302      6.83372         0.001714      0.000810      0.001007
      0.01142      5.57710     13.84965        -0.001432      0.002119      0.001633
      0.00164      5.51866     20.69377         0.000223      0.000910      0.000034
      4.75698      2.77669      6.78679        -0.000512      0.003741     -0.000279
      4.74247      2.73373     13.78947         0.000296     -0.000133     -0.001033
      4.77154      2.74784     20.66600         0.000159      0.000456     -0.000256
      4.77748      2.75130      3.38215         0.000669      0.000841      0.000042
      4.75355      2.74682     10.25201         0.001712     -0.000484      0.000863
      4.77598      2.77961     17.25727        -0.000509      0.001192     -0.000324
     -0.00423      5.51027      3.36843         0.000314      0.001464      0.000655
      0.04705      5.44062     10.29789         0.001170      0.000542      0.002744
     -0.00330      5.49380     17.24254         0.000237     -0.000457      0.000371
      3.67399      0.24606      1.67196         0.000485      0.001238      0.000270
      3.66103      0.23100      8.59224        -0.000497      0.001365      0.000014
      3.68576      0.25418     15.51481        -0.000510      0.000830      0.000970
      1.10315      8.01995      5.12553         0.000979      0.002155      0.001213
      1.19111      8.00272     12.04068        -0.003209      0.000242      0.000866
      1.10553      8.02001     18.95494        -0.000040      0.000775      0.000413
      7.50009      3.04766      1.67153         0.000381      0.000621      0.000311
      7.47499      3.07465      8.55909         0.000083      0.001664      0.000407
      7.49028      3.06848     15.49885         0.000255     -0.000262     -0.000053
     -2.71219      5.20657      5.11044         0.001110      0.000733     -0.000342
     -2.74491      5.26241     12.05168         0.001528     -0.001798      0.000529
     -2.72140      5.21402     18.96114        -0.000004      0.000100      0.000593
      3.15404      4.95896      1.67660         0.000571      0.000754      0.000518
      3.16502      4.99820      8.59599         0.001187      0.004245     -0.000754
      3.14232      4.94981     15.50788        -0.000336      0.000303      0.000821
      1.61293      3.28712      5.13804         0.000662      0.000463      0.001644
      1.60663      3.21698     12.00123         0.001589      0.001132     -0.001331
      1.61660      3.29946     18.95169         0.000382      0.000031     -0.000090
      4.76563      8.22755      6.34621         0.000934      0.000464     -0.000725
      0.41054      1.08334     12.40886        -0.001283     -0.006841     -0.025418
     -4.76989      8.26990     20.14190         0.000218      0.000583      0.000058
      4.77583      8.26057      2.88961         0.000462      0.000849      0.000795
      0.15026      0.45160     10.89306        -0.014801     -0.037259     -0.022153
     -4.77593      8.27230     16.83333         0.000081      0.000433      0.001744
      4.41694      7.50755      9.63507        -0.015824     -0.037909     -0.014966
 -----------------------------------------------------------------------------------
    total drift:                                0.003273      0.000223     -0.003332


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.68614006 eV

  energy  without entropy=     -941.68614006  energy(sigma->0) =     -941.68614006
 
 d Force = 0.1509706E-03[ 0.149E-03, 0.153E-03]  d Energy = 0.1502273E-03 0.743E-06
 d Force = 0.8989101E-01[ 0.899E-01, 0.899E-01]  d Ewald  = 0.8989051E-01 0.501E-06


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


    POTLOK:  cpu time    0.06: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.48352     -4.09317     -0.07173
     -4.09317    -51.12029      0.21397
     -0.07173      0.21397    -49.72718
  FORCES: max atom, RMS     0.045805    0.007423
  FORCE total and by dimension    0.085604    0.037909
  Stress total and by dimension   86.431116   51.120292
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.354E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4789
 eigenvalue spectrum of G is  0.0499  0.9078


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


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

 real space projection operators:
  total allocation   :      61451.14 KBytes
  max/ min on nodes  :       5759.26       4790.56

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.02: real time    7.05


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.58: real time    1.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.70

 eigenvalue-minimisations  :  4473
 total energy-change (2. order) :-0.2679746E-03  (-0.2675260E-02)
 number of electron     864.0000046 magnetization 
 augmentation part      122.8826132 magnetization 

 Broyden mixing:
  rms(total) = 0.32021E-02    rms(broyden)= 0.31794E-02
  rms(prec ) = 0.32699E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.40161798
  -Hartree energ DENC   =    -17324.27723532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96846104
  PAW double counting   =    101785.80015215  -101782.29753856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.54703007
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68640826 eV

  energy without entropy =     -941.68640826  energy(sigma->0) =     -941.68640826


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4156
 total energy-change (2. order) :-0.5509245E-04  (-0.6099576E-04)
 number of electron     864.0000046 magnetization 
 augmentation part      122.8825835 magnetization 

 Broyden mixing:
  rms(total) = 0.16841E-02    rms(broyden)= 0.16790E-02
  rms(prec ) = 0.17592E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9660
  0.9660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.40161798
  -Hartree energ DENC   =    -17324.28471117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96908450
  PAW double counting   =    101786.31175685  -101782.80926726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.54010877
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68646336 eV

  energy without entropy =     -941.68646336  energy(sigma->0) =     -941.68646336


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  4229
 total energy-change (2. order) : 0.4808491E-05  (-0.1813317E-05)
 number of electron     864.0000046 magnetization 
 augmentation part      122.8826305 magnetization 

 Broyden mixing:
  rms(total) = 0.10423E-02    rms(broyden)= 0.10417E-02
  rms(prec ) = 0.10912E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6356
  1.0172  2.2539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.40161798
  -Hartree energ DENC   =    -17324.27777024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96873352
  PAW double counting   =    101786.35869564  -101782.85653536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.54636460
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68645855 eV

  energy without entropy =     -941.68645855  energy(sigma->0) =     -941.68645855


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.63: real time    0.64
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    1.05

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.8808856E-06  (-0.1368965E-05)
 number of electron     864.0000046 magnetization 
 augmentation part      122.8827137 magnetization 

 Broyden mixing:
  rms(total) = 0.29847E-03    rms(broyden)= 0.29799E-03
  rms(prec ) = 0.31759E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4294
  2.2692  1.0095  1.0095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.40161798
  -Hartree energ DENC   =    -17324.27078323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96849283
  PAW double counting   =    101786.41786194  -101782.91638106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.55243065
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68645767 eV

  energy without entropy =     -941.68645767  energy(sigma->0) =     -941.68645767


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.46: real time    0.46
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.82

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.3447203E-06  (-0.8273687E-07)
 number of electron     864.0000046 magnetization 
 augmentation part      122.8827137 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.40161798
  -Hartree energ DENC   =    -17324.27289923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96866702
  PAW double counting   =    101786.45157053  -101782.95019378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.55038436
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68645732 eV

  energy without entropy =     -941.68645732  energy(sigma->0) =     -941.68645732


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




 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 -71.2474       2 -71.6108       3 -71.5904       4 -71.3729       5 -71.8031
       6 -71.2433       7 -71.2382       8 -71.6063       9 -71.6171      10 -71.4026
      11 -71.7637      12 -71.2564      13 -71.2494      14 -71.5149      15 -71.5997
      16 -71.3687      17 -72.1146      18 -71.2445      19 -71.3288      20 -71.8145
      21 -71.3099      22 -71.2309      23 -71.6358      24 -71.4594      25 -71.3375
      26 -71.7360      27 -71.3197      28 -71.2244      29 -71.6939      30 -71.4391
      31 -71.3294      32 -71.7721      33 -71.3279      34 -71.2325      35 -71.6917
      36 -71.4554      37 -71.4627      38 -71.8056      39 -71.7835      40 -71.6020
      41 -72.0610      42 -71.5209      43 -71.4675      44 -71.7538      45 -71.7519
      46 -71.6067      47 -71.9935      48 -71.5193      49 -71.4661      50 -71.8020
      51 -71.7805      52 -71.5824      53 -72.1219      54 -71.5059      55 -71.4424
      56 -71.8456      57 -71.7176      58 -71.5553      59 -72.1392      60 -71.4898
      61 -71.4394      62 -71.8077      63 -71.7024      64 -71.5506      65 -72.0754
      66 -71.4993      67 -71.4472      68 -71.7665      69 -71.7435      70 -71.5663
      71 -72.0760      72 -71.4955      73 -70.9195      74 -71.4924      75 -71.0969
      76 -71.0689      77 -73.5613      78 -70.9760      79 -44.3395      80 -44.8688
      81 -44.6865      82 -44.4463      83 -45.2725      84 -44.3783      85 -44.3136
      86 -44.7300      87 -44.5313      88 -44.4544      89 -44.9553      90 -44.3802
      91 -44.3157      92 -44.7930      93 -44.5391      94 -44.4388      95 -45.0910
      96 -44.3699      97 -44.8602      98 -44.9295      99 -44.6433     100 -44.7130
     101 -45.0393     102 -44.5682     103 -44.7040     104 -45.0847     105 -44.8070
     106 -44.6065     107 -45.0425     108 -44.7304     109 -86.2814     110 -86.6535
     111 -86.5629     112 -86.3932     113 -86.8912     114 -86.3236     115 -86.2779
     116 -86.6535     117 -86.5669     118 -86.4073     119 -86.8325     120 -86.3335
     121 -86.2842     122 -86.6257     123 -86.5699     124 -86.4052     125 -86.9277
     126 -86.3334     127 -35.8160     128 -36.6212     129 -35.6927     130 -35.6486
     131 -36.7875     132 -35.7271     133 -36.3215
 
 
 
 E-fermi :   2.2734     XC(G=0): -10.0017     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3871      2.00000
      2     -36.2359      2.00000
      3     -36.1953      2.00000
      4     -36.1580      2.00000
      5     -36.1547      2.00000
      6     -36.0959      2.00000
      7     -36.0611      2.00000
      8     -35.9841      2.00000
      9     -35.9681      2.00000
     10     -35.9172      2.00000
     11     -35.9168      2.00000
     12     -35.8575      2.00000
     13     -35.8485      2.00000
     14     -35.8448      2.00000
     15     -35.8117      2.00000
     16     -35.8069      2.00000
     17     -35.7568      2.00000
     18     -35.7241      2.00000
     19     -35.6873      2.00000
     20     -35.6653      2.00000
     21     -35.6578      2.00000
     22     -35.5783      2.00000
     23     -35.5703      2.00000
     24     -35.5629      2.00000
     25     -35.5052      2.00000
     26     -35.5026      2.00000
     27     -35.4947      2.00000
     28     -35.4626      2.00000
     29     -35.4411      2.00000
     30     -35.4381      2.00000
     31     -18.6428      2.00000
     32     -18.6052      2.00000
     33     -18.5580      2.00000
     34     -18.3941      2.00000
     35     -18.3472      2.00000
     36     -18.3052      2.00000
     37     -18.2834      2.00000
     38     -18.2689      2.00000
     39     -18.2396      2.00000
     40     -18.2065      2.00000
     41     -18.1271      2.00000
     42     -18.0770      2.00000
     43     -18.0698      2.00000
     44     -18.0669      2.00000
     45     -18.0140      2.00000
     46     -18.0065      2.00000
     47     -17.9778      2.00000
     48     -17.8961      2.00000
     49     -17.8938      2.00000
     50     -17.6785      2.00000
     51     -17.5776      2.00000
     52     -17.5297      2.00000
     53     -17.5214      2.00000
     54     -17.4752      2.00000
     55     -17.4356      2.00000
     56     -17.4198      2.00000
     57     -17.3940      2.00000
     58     -17.3568      2.00000
     59     -17.3428      2.00000
     60     -17.3228      2.00000
     61     -17.3019      2.00000
     62     -17.2880      2.00000
     63     -17.2834      2.00000
     64     -17.2599      2.00000
     65     -17.2405      2.00000
     66     -17.2242      2.00000
     67     -17.1965      2.00000
     68     -17.1802      2.00000
     69     -17.1668      2.00000
     70     -17.1597      2.00000
     71     -17.1490      2.00000
     72     -17.1385      2.00000
     73     -17.1269      2.00000
     74     -17.1221      2.00000
     75     -17.0953      2.00000
     76     -17.0929      2.00000
     77     -17.0877      2.00000
     78     -17.0711      2.00000
     79     -17.0581      2.00000
     80     -17.0544      2.00000
     81     -17.0517      2.00000
     82     -17.0394      2.00000
     83     -17.0253      2.00000
     84     -17.0048      2.00000
     85     -16.9933      2.00000
     86     -16.9883      2.00000
     87     -16.9785      2.00000
     88     -16.9658      2.00000
     89     -16.9589      2.00000
     90     -16.9562      2.00000
     91     -16.9509      2.00000
     92     -16.9465      2.00000
     93     -16.9389      2.00000
     94     -16.9195      2.00000
     95     -16.9018      2.00000
     96     -16.8972      2.00000
     97     -16.8782      2.00000
     98     -16.8734      2.00000
     99     -16.8690      2.00000
    100     -16.8575      2.00000
    101     -16.8420      2.00000
    102     -16.8365      2.00000
    103     -16.8225      2.00000
    104     -16.8213      2.00000
    105     -16.8139      2.00000
    106     -16.8036      2.00000
    107     -16.7920      2.00000
    108     -16.7814      2.00000
    109     -16.7764      2.00000
    110     -16.7574      2.00000
    111     -16.7493      2.00000
    112     -16.7380      2.00000
    113     -16.7120      2.00000
    114     -16.7085      2.00000
    115     -16.7051      2.00000
    116     -16.7022      2.00000
    117     -16.6884      2.00000
    118     -16.6866      2.00000
    119     -16.6731      2.00000
    120     -16.6614      2.00000
    121     -16.6469      2.00000
    122     -16.6346      2.00000
    123     -16.6075      2.00000
    124     -16.6025      2.00000
    125     -16.6005      2.00000
    126     -16.5852      2.00000
    127     -16.5740      2.00000
    128     -16.5710      2.00000
    129     -16.5533      2.00000
    130     -16.5520      2.00000
    131     -16.5406      2.00000
    132     -16.4924      2.00000
    133     -16.4904      2.00000
    134     -16.4628      2.00000
    135     -16.4308      2.00000
    136     -16.4296      2.00000
    137     -16.4096      2.00000
    138     -16.3605      2.00000
    139     -16.3533      2.00000
    140     -15.7657      2.00000
    141     -15.6998      2.00000
    142     -15.6873      2.00000
    143     -15.6616      2.00000
    144     -15.5675      2.00000
    145     -15.5196      2.00000
    146     -15.4717      2.00000
    147     -15.4601      2.00000
    148     -15.4463      2.00000
    149     -15.4320      2.00000
    150     -15.3988      2.00000
    151     -15.3788      2.00000
    152     -15.3564      2.00000
    153     -15.3495      2.00000
    154     -15.3462      2.00000
    155     -15.3249      2.00000
    156     -15.3200      2.00000
    157     -15.2883      2.00000
    158     -15.2616      2.00000
    159     -15.2579      2.00000
    160     -15.2285      2.00000
    161     -15.2060      2.00000
    162     -15.1938      2.00000
    163     -15.1866      2.00000
    164     -15.1785      2.00000
    165     -15.1768      2.00000
    166     -15.1682      2.00000
    167     -15.1456      2.00000
    168     -15.1360      2.00000
    169     -15.1287      2.00000
    170     -15.1210      2.00000
    171     -15.1014      2.00000
    172     -15.0968      2.00000
    173     -15.0725      2.00000
    174     -15.0696      2.00000
    175     -15.0684      2.00000
    176     -15.0122      2.00000
    177     -14.9989      2.00000
    178     -14.9973      2.00000
    179     -14.9750      2.00000
    180     -14.9694      2.00000
    181     -14.9673      2.00000
    182     -14.9404      2.00000
    183     -14.9380      2.00000
    184     -14.9336      2.00000
    185     -14.9295      2.00000
    186     -14.9020      2.00000
    187     -14.8729      2.00000
    188     -14.8680      2.00000
    189     -14.8416      2.00000
    190     -14.8381      2.00000
    191     -14.8353      2.00000
    192     -14.7728      2.00000
    193     -14.7684      2.00000
    194     -14.7543      2.00000
    195     -14.6632      2.00000
    196     -14.6254      2.00000
    197     -14.5389      2.00000
    198     -14.4676      2.00000
    199      -6.2752      2.00000
    200      -5.4996      2.00000
    201      -5.2268      2.00000
    202      -5.1845      2.00000
    203      -5.1740      2.00000
    204      -5.1104      2.00000
    205      -5.0026      2.00000
    206      -4.9816      2.00000
    207      -4.9526      2.00000
    208      -4.9134      2.00000
    209      -4.9060      2.00000
    210      -4.8243      2.00000
    211      -4.7655      2.00000
    212      -4.7543      2.00000
    213      -4.6795      2.00000
    214      -4.6722      2.00000
    215      -4.6548      2.00000
    216      -4.6014      2.00000
    217      -4.5997      2.00000
    218      -3.3939      2.00000
    219      -3.3224      2.00000
    220      -3.3152      2.00000
    221      -3.1996      2.00000
    222      -3.1619      2.00000
    223      -3.0983      2.00000
    224      -3.0804      2.00000
    225      -3.0719      2.00000
    226      -3.0556      2.00000
    227      -2.9879      2.00000
    228      -2.9698      2.00000
    229      -2.9592      2.00000
    230      -2.9310      2.00000
    231      -2.9191      2.00000
    232      -2.9108      2.00000
    233      -2.8687      2.00000
    234      -2.8593      2.00000
    235      -2.8539      2.00000
    236      -2.8298      2.00000
    237      -2.8222      2.00000
    238      -2.7991      2.00000
    239      -2.7860      2.00000
    240      -2.7707      2.00000
    241      -2.7616      2.00000
    242      -2.7431      2.00000
    243      -2.7296      2.00000
    244      -2.7043      2.00000
    245      -2.6815      2.00000
    246      -2.6650      2.00000
    247      -2.6424      2.00000
    248      -2.6411      2.00000
    249      -2.6296      2.00000
    250      -2.6071      2.00000
    251      -2.6057      2.00000
    252      -2.5845      2.00000
    253      -2.5526      2.00000
    254      -2.5447      2.00000
    255      -2.5245      2.00000
    256      -2.5139      2.00000
    257      -2.4972      2.00000
    258      -2.4804      2.00000
    259      -2.4584      2.00000
    260      -2.4546      2.00000
    261      -2.4006      2.00000
    262      -2.3848      2.00000
    263      -2.3756      2.00000
    264      -2.3563      2.00000
    265      -2.3512      2.00000
    266      -2.3400      2.00000
    267      -2.3078      2.00000
    268      -2.2962      2.00000
    269      -2.2892      2.00000
    270      -2.2058      2.00000
    271      -2.2020      2.00000
    272      -2.1982      2.00000
    273      -2.1774      2.00000
    274      -2.1735      2.00000
    275      -2.1640      2.00000
    276      -1.9464      2.00000
    277      -1.6413      2.00000
    278      -1.3366      2.00000
    279      -1.3155      2.00000
    280      -1.2567      2.00000
    281      -1.0871      2.00000
    282      -1.0608      2.00000
    283      -1.0186      2.00000
    284      -0.9817      2.00000
    285      -0.9238      2.00000
    286      -0.9096      2.00000
    287      -0.8808      2.00000
    288      -0.8653      2.00000
    289      -0.8493      2.00000
    290      -0.8261      2.00000
    291      -0.7586      2.00000
    292      -0.7524      2.00000
    293      -0.7185      2.00000
    294      -0.7135      2.00000
    295      -0.6885      2.00000
    296      -0.6570      2.00000
    297      -0.6384      2.00000
    298      -0.6239      2.00000
    299      -0.6074      2.00000
    300      -0.5901      2.00000
    301      -0.5783      2.00000
    302      -0.5627      2.00000
    303      -0.5533      2.00000
    304      -0.5358      2.00000
    305      -0.5182      2.00000
    306      -0.5012      2.00000
    307      -0.4481      2.00000
    308      -0.4364      2.00000
    309      -0.4171      2.00000
    310      -0.4125      2.00000
    311      -0.4062      2.00000
    312      -0.3940      2.00000
    313      -0.3858      2.00000
    314      -0.3806      2.00000
    315      -0.3707      2.00000
    316      -0.3594      2.00000
    317      -0.3151      2.00000
    318      -0.3091      2.00000
    319      -0.2930      2.00000
    320      -0.2843      2.00000
    321      -0.2629      2.00000
    322      -0.2572      2.00000
    323      -0.2343      2.00000
    324      -0.2306      2.00000
    325      -0.1911      2.00000
    326      -0.1831      2.00000
    327      -0.1335      2.00000
    328      -0.1301      2.00000
    329      -0.1195      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0980      2.00000
    333      -0.0807      2.00000
    334      -0.0700      2.00000
    335      -0.0341      2.00000
    336      -0.0097      2.00000
    337      -0.0032      2.00000
    338       0.0151      2.00000
    339       0.0684      2.00000
    340       0.0778      2.00000
    341       0.1018      2.00000
    342       0.1435      2.00000
    343       0.1482      2.00000
    344       0.1536      2.00000
    345       0.1767      2.00000
    346       0.2077      2.00000
    347       0.2209      2.00000
    348       0.2256      2.00000
    349       0.2595      2.00000
    350       0.2635      2.00000
    351       0.2688      2.00000
    352       0.2784      2.00000
    353       0.2852      2.00000
    354       0.3079      2.00000
    355       0.3616      2.00000
    356       0.3676      2.00000
    357       0.3813      2.00000
    358       0.3906      2.00000
    359       0.4004      2.00000
    360       0.4313      2.00000
    361       0.4380      2.00000
    362       0.4437      2.00000
    363       0.5082      2.00000
    364       0.5119      2.00000
    365       0.5585      2.00000
    366       0.6360      2.00000
    367       0.6387      2.00000
    368       0.7430      2.00000
    369       0.7678      2.00000
    370       0.7982      2.00000
    371       0.8647      2.00000
    372       0.8881      2.00000
    373       0.9154      2.00000
    374       0.9745      2.00000
    375       0.9893      2.00000
    376       0.9999      2.00000
    377       1.0178      2.00000
    378       1.0279      2.00000
    379       1.0566      2.00000
    380       1.0651      2.00000
    381       1.0894      2.00000
    382       1.1050      2.00000
    383       1.1289      2.00000
    384       1.1533      2.00000
    385       1.1651      2.00000
    386       1.1712      2.00000
    387       1.1948      2.00000
    388       1.2024      2.00000
    389       1.2167      2.00000
    390       1.2316      2.00000
    391       1.2551      2.00000
    392       1.2698      2.00000
    393       1.2830      2.00000
    394       1.2931      2.00000
    395       1.3109      2.00000
    396       1.3230      2.00000
    397       1.3427      2.00000
    398       1.3601      2.00000
    399       1.3996      2.00000
    400       1.4202      2.00000
    401       1.4280      2.00000
    402       1.4469      2.00000
    403       1.4486      2.00000
    404       1.4672      2.00000
    405       1.4733      2.00000
    406       1.4776      2.00000
    407       1.4984      2.00000
    408       1.5129      2.00000
    409       1.5251      2.00000
    410       1.5604      2.00000
    411       1.5688      2.00000
    412       1.5749      2.00000
    413       1.5995      2.00000
    414       1.6092      2.00000
    415       1.6354      2.00000
    416       1.6428      2.00000
    417       1.6578      2.00000
    418       1.6884      2.00000
    419       1.7029      2.00000
    420       1.7282      2.00000
    421       1.7333      2.00000
    422       1.7648      2.00000
    423       1.7685      2.00000
    424       1.8202      2.00000
    425       1.8263      2.00000
    426       1.8521      2.00000
    427       1.9018      2.00000
    428       1.9026      2.00000
    429       1.9225      2.00000
    430       1.9776      2.00000
    431       1.9825      2.00000
    432       1.9967      2.00000
    433       7.0053      0.00000
    434       7.6774      0.00000
    435       7.7294      0.00000
    436       8.1078      0.00000
    437       8.1594      0.00000
    438       8.2565      0.00000
    439       8.3664      0.00000
    440       8.4128      0.00000
    441       8.4538      0.00000
    442       8.4879      0.00000
    443       8.5079      0.00000
    444       8.5344      0.00000
    445       8.5702      0.00000
    446       8.5870      0.00000
    447       8.6043      0.00000
    448       8.6279      0.00000
    449       8.6986      0.00000
    450       8.7003      0.00000
    451       8.7375      0.00000
    452       8.7559      0.00000
    453       8.7670      0.00000
    454       8.7908      0.00000
    455       8.8339      0.00000
    456       8.8483      0.00000
    457       8.8778      0.00000
    458       8.8917      0.00000
    459       8.9114      0.00000
    460       8.9287      0.00000
    461       8.9341      0.00000
    462       8.9400      0.00000
    463       8.9634      0.00000
    464       8.9711      0.00000
    465       8.9874      0.00000
    466       8.9941      0.00000
    467       9.0309      0.00000
    468       9.0558      0.00000
    469       9.0784      0.00000
    470       9.1092      0.00000
    471       9.1339      0.00000
    472       9.1797      0.00000
    473       9.1887      0.00000
    474       9.2103      0.00000
    475       9.2208      0.00000
    476       9.2350      0.00000
    477       9.2365      0.00000
    478       9.2641      0.00000
    479       9.2666      0.00000
    480       9.2932      0.00000
    481       9.2962      0.00000
    482       9.3014      0.00000
    483       9.3146      0.00000
    484       9.3274      0.00000
    485       9.3551      0.00000
    486       9.3856      0.00000
    487       9.3940      0.00000
    488       9.4110      0.00000
    489       9.4356      0.00000
    490       9.4448      0.00000
    491       9.4627      0.00000
    492       9.4687      0.00000
    493       9.4808      0.00000
    494       9.4920      0.00000
    495       9.5064      0.00000
    496       9.5196      0.00000
    497       9.5286      0.00000
    498       9.5525      0.00000
    499       9.5614      0.00000
    500       9.5976      0.00000
    501       9.6090      0.00000
    502       9.6188      0.00000
    503       9.6294      0.00000
    504       9.6447      0.00000
    505       9.6539      0.00000
    506       9.6679      0.00000
    507       9.6828      0.00000
    508       9.6892      0.00000
    509       9.6962      0.00000
    510       9.7259      0.00000
    511       9.7347      0.00000
    512       9.7479      0.00000
    513       9.7706      0.00000
    514       9.7828      0.00000
    515       9.7974      0.00000
    516       9.8171      0.00000
    517       9.8334      0.00000
    518       9.8439      0.00000
    519       9.8660      0.00000
    520       9.8814      0.00000
    521       9.9051      0.00000
    522       9.9448      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3871      2.00000
      2     -36.2359      2.00000
      3     -36.1953      2.00000
      4     -36.1580      2.00000
      5     -36.1547      2.00000
      6     -36.0959      2.00000
      7     -36.0611      2.00000
      8     -35.9841      2.00000
      9     -35.9681      2.00000
     10     -35.9172      2.00000
     11     -35.9168      2.00000
     12     -35.8575      2.00000
     13     -35.8485      2.00000
     14     -35.8448      2.00000
     15     -35.8117      2.00000
     16     -35.8069      2.00000
     17     -35.7568      2.00000
     18     -35.7241      2.00000
     19     -35.6873      2.00000
     20     -35.6653      2.00000
     21     -35.6578      2.00000
     22     -35.5783      2.00000
     23     -35.5703      2.00000
     24     -35.5629      2.00000
     25     -35.5052      2.00000
     26     -35.5025      2.00000
     27     -35.4947      2.00000
     28     -35.4626      2.00000
     29     -35.4411      2.00000
     30     -35.4381      2.00000
     31     -18.6719      2.00000
     32     -18.6358      2.00000
     33     -18.5138      2.00000
     34     -18.4184      2.00000
     35     -18.3374      2.00000
     36     -18.3330      2.00000
     37     -18.2678      2.00000
     38     -18.2547      2.00000
     39     -18.2115      2.00000
     40     -18.1615      2.00000
     41     -18.1434      2.00000
     42     -18.0858      2.00000
     43     -18.0818      2.00000
     44     -18.0490      2.00000
     45     -18.0220      2.00000
     46     -18.0107      2.00000
     47     -17.9761      2.00000
     48     -17.9188      2.00000
     49     -17.8639      2.00000
     50     -17.6411      2.00000
     51     -17.6083      2.00000
     52     -17.5127      2.00000
     53     -17.5021      2.00000
     54     -17.4729      2.00000
     55     -17.4522      2.00000
     56     -17.4374      2.00000
     57     -17.3833      2.00000
     58     -17.3618      2.00000
     59     -17.3355      2.00000
     60     -17.3168      2.00000
     61     -17.3029      2.00000
     62     -17.2838      2.00000
     63     -17.2685      2.00000
     64     -17.2560      2.00000
     65     -17.2246      2.00000
     66     -17.2177      2.00000
     67     -17.2047      2.00000
     68     -17.1972      2.00000
     69     -17.1800      2.00000
     70     -17.1646      2.00000
     71     -17.1545      2.00000
     72     -17.1325      2.00000
     73     -17.1318      2.00000
     74     -17.1204      2.00000
     75     -17.1140      2.00000
     76     -17.1047      2.00000
     77     -17.0875      2.00000
     78     -17.0814      2.00000
     79     -17.0663      2.00000
     80     -17.0575      2.00000
     81     -17.0515      2.00000
     82     -17.0282      2.00000
     83     -17.0218      2.00000
     84     -17.0202      2.00000
     85     -17.0046      2.00000
     86     -16.9889      2.00000
     87     -16.9802      2.00000
     88     -16.9738      2.00000
     89     -16.9639      2.00000
     90     -16.9612      2.00000
     91     -16.9508      2.00000
     92     -16.9414      2.00000
     93     -16.9344      2.00000
     94     -16.9218      2.00000
     95     -16.9046      2.00000
     96     -16.8978      2.00000
     97     -16.8856      2.00000
     98     -16.8719      2.00000
     99     -16.8580      2.00000
    100     -16.8436      2.00000
    101     -16.8380      2.00000
    102     -16.8342      2.00000
    103     -16.8284      2.00000
    104     -16.8188      2.00000
    105     -16.8179      2.00000
    106     -16.8057      2.00000
    107     -16.7913      2.00000
    108     -16.7779      2.00000
    109     -16.7699      2.00000
    110     -16.7603      2.00000
    111     -16.7482      2.00000
    112     -16.7380      2.00000
    113     -16.7297      2.00000
    114     -16.7205      2.00000
    115     -16.7136      2.00000
    116     -16.7091      2.00000
    117     -16.6988      2.00000
    118     -16.6775      2.00000
    119     -16.6667      2.00000
    120     -16.6522      2.00000
    121     -16.6323      2.00000
    122     -16.6247      2.00000
    123     -16.6070      2.00000
    124     -16.6011      2.00000
    125     -16.5983      2.00000
    126     -16.5852      2.00000
    127     -16.5814      2.00000
    128     -16.5682      2.00000
    129     -16.5575      2.00000
    130     -16.5503      2.00000
    131     -16.5374      2.00000
    132     -16.5071      2.00000
    133     -16.4827      2.00000
    134     -16.4648      2.00000
    135     -16.4412      2.00000
    136     -16.4139      2.00000
    137     -16.3976      2.00000
    138     -16.3749      2.00000
    139     -16.3544      2.00000
    140     -15.7581      2.00000
    141     -15.7175      2.00000
    142     -15.6929      2.00000
    143     -15.6181      2.00000
    144     -15.5551      2.00000
    145     -15.5107      2.00000
    146     -15.4941      2.00000
    147     -15.4837      2.00000
    148     -15.4535      2.00000
    149     -15.4158      2.00000
    150     -15.4049      2.00000
    151     -15.3757      2.00000
    152     -15.3698      2.00000
    153     -15.3599      2.00000
    154     -15.3401      2.00000
    155     -15.3236      2.00000
    156     -15.3078      2.00000
    157     -15.2927      2.00000
    158     -15.2621      2.00000
    159     -15.2504      2.00000
    160     -15.2288      2.00000
    161     -15.2224      2.00000
    162     -15.2048      2.00000
    163     -15.1955      2.00000
    164     -15.1907      2.00000
    165     -15.1797      2.00000
    166     -15.1552      2.00000
    167     -15.1541      2.00000
    168     -15.1447      2.00000
    169     -15.1272      2.00000
    170     -15.1172      2.00000
    171     -15.0917      2.00000
    172     -15.0788      2.00000
    173     -15.0644      2.00000
    174     -15.0612      2.00000
    175     -15.0562      2.00000
    176     -15.0458      2.00000
    177     -15.0209      2.00000
    178     -15.0113      2.00000
    179     -15.0029      2.00000
    180     -14.9778      2.00000
    181     -14.9595      2.00000
    182     -14.9500      2.00000
    183     -14.9351      2.00000
    184     -14.9222      2.00000
    185     -14.9009      2.00000
    186     -14.8949      2.00000
    187     -14.8752      2.00000
    188     -14.8624      2.00000
    189     -14.8443      2.00000
    190     -14.8361      2.00000
    191     -14.8022      2.00000
    192     -14.7819      2.00000
    193     -14.7661      2.00000
    194     -14.7439      2.00000
    195     -14.6494      2.00000
    196     -14.6151      2.00000
    197     -14.5282      2.00000
    198     -14.4715      2.00000
    199      -6.2834      2.00000
    200      -5.3911      2.00000
    201      -5.2921      2.00000
    202      -5.2080      2.00000
    203      -5.1180      2.00000
    204      -5.0553      2.00000
    205      -5.0187      2.00000
    206      -4.9866      2.00000
    207      -4.9540      2.00000
    208      -4.9231      2.00000
    209      -4.9002      2.00000
    210      -4.8168      2.00000
    211      -4.8008      2.00000
    212      -4.7726      2.00000
    213      -4.7119      2.00000
    214      -4.6846      2.00000
    215      -4.6670      2.00000
    216      -4.6122      2.00000
    217      -4.5454      2.00000
    218      -3.5979      2.00000
    219      -3.4164      2.00000
    220      -3.3558      2.00000
    221      -3.2759      2.00000
    222      -3.1556      2.00000
    223      -3.1362      2.00000
    224      -3.1224      2.00000
    225      -3.1086      2.00000
    226      -3.0802      2.00000
    227      -3.0356      2.00000
    228      -3.0154      2.00000
    229      -2.9786      2.00000
    230      -2.9725      2.00000
    231      -2.9529      2.00000
    232      -2.9269      2.00000
    233      -2.9107      2.00000
    234      -2.8812      2.00000
    235      -2.8532      2.00000
    236      -2.8387      2.00000
    237      -2.8100      2.00000
    238      -2.7910      2.00000
    239      -2.7671      2.00000
    240      -2.7562      2.00000
    241      -2.7439      2.00000
    242      -2.7394      2.00000
    243      -2.7185      2.00000
    244      -2.7085      2.00000
    245      -2.6783      2.00000
    246      -2.6764      2.00000
    247      -2.6508      2.00000
    248      -2.6217      2.00000
    249      -2.6076      2.00000
    250      -2.6012      2.00000
    251      -2.5808      2.00000
    252      -2.5676      2.00000
    253      -2.5438      2.00000
    254      -2.5257      2.00000
    255      -2.5112      2.00000
    256      -2.5042      2.00000
    257      -2.4994      2.00000
    258      -2.4749      2.00000
    259      -2.4498      2.00000
    260      -2.4059      2.00000
    261      -2.3898      2.00000
    262      -2.3813      2.00000
    263      -2.3602      2.00000
    264      -2.3419      2.00000
    265      -2.3304      2.00000
    266      -2.2893      2.00000
    267      -2.2682      2.00000
    268      -2.2362      2.00000
    269      -2.2236      2.00000
    270      -2.2183      2.00000
    271      -2.1794      2.00000
    272      -2.1460      2.00000
    273      -2.1261      2.00000
    274      -2.0954      2.00000
    275      -2.0623      2.00000
    276      -1.9464      2.00000
    277      -1.6348      2.00000
    278      -1.3603      2.00000
    279      -1.2033      2.00000
    280      -1.0916      2.00000
    281      -1.0776      2.00000
    282      -1.0115      2.00000
    283      -0.9819      2.00000
    284      -0.9596      2.00000
    285      -0.9301      2.00000
    286      -0.8681      2.00000
    287      -0.8270      2.00000
    288      -0.8191      2.00000
    289      -0.8089      2.00000
    290      -0.7752      2.00000
    291      -0.7705      2.00000
    292      -0.7400      2.00000
    293      -0.7197      2.00000
    294      -0.7158      2.00000
    295      -0.6785      2.00000
    296      -0.6700      2.00000
    297      -0.6588      2.00000
    298      -0.6384      2.00000
    299      -0.6180      2.00000
    300      -0.6063      2.00000
    301      -0.5912      2.00000
    302      -0.5695      2.00000
    303      -0.5532      2.00000
    304      -0.5366      2.00000
    305      -0.5196      2.00000
    306      -0.4870      2.00000
    307      -0.4773      2.00000
    308      -0.4558      2.00000
    309      -0.4476      2.00000
    310      -0.4263      2.00000
    311      -0.3918      2.00000
    312      -0.3910      2.00000
    313      -0.3713      2.00000
    314      -0.3664      2.00000
    315      -0.3553      2.00000
    316      -0.3256      2.00000
    317      -0.3166      2.00000
    318      -0.3116      2.00000
    319      -0.3004      2.00000
    320      -0.2915      2.00000
    321      -0.2642      2.00000
    322      -0.2384      2.00000
    323      -0.2343      2.00000
    324      -0.2284      2.00000
    325      -0.2176      2.00000
    326      -0.2072      2.00000
    327      -0.1811      2.00000
    328      -0.1612      2.00000
    329      -0.1570      2.00000
    330      -0.1317      2.00000
    331      -0.1257      2.00000
    332      -0.1129      2.00000
    333      -0.0769      2.00000
    334      -0.0629      2.00000
    335      -0.0524      2.00000
    336      -0.0145      2.00000
    337      -0.0012      2.00000
    338       0.0071      2.00000
    339       0.0353      2.00000
    340       0.0377      2.00000
    341       0.0545      2.00000
    342       0.0818      2.00000
    343       0.0871      2.00000
    344       0.1182      2.00000
    345       0.1509      2.00000
    346       0.1598      2.00000
    347       0.1959      2.00000
    348       0.2114      2.00000
    349       0.2139      2.00000
    350       0.2322      2.00000
    351       0.2483      2.00000
    352       0.2765      2.00000
    353       0.2944      2.00000
    354       0.3242      2.00000
    355       0.3299      2.00000
    356       0.3720      2.00000
    357       0.4060      2.00000
    358       0.4150      2.00000
    359       0.4472      2.00000
    360       0.4641      2.00000
    361       0.4783      2.00000
    362       0.5172      2.00000
    363       0.5383      2.00000
    364       0.5668      2.00000
    365       0.6285      2.00000
    366       0.6717      2.00000
    367       0.6919      2.00000
    368       0.7029      2.00000
    369       0.7099      2.00000
    370       0.7472      2.00000
    371       0.8270      2.00000
    372       0.8703      2.00000
    373       0.9129      2.00000
    374       0.9483      2.00000
    375       0.9731      2.00000
    376       0.9901      2.00000
    377       1.0457      2.00000
    378       1.0572      2.00000
    379       1.0749      2.00000
    380       1.0928      2.00000
    381       1.1030      2.00000
    382       1.1201      2.00000
    383       1.1328      2.00000
    384       1.1634      2.00000
    385       1.1957      2.00000
    386       1.2118      2.00000
    387       1.2218      2.00000
    388       1.2384      2.00000
    389       1.2444      2.00000
    390       1.2607      2.00000
    391       1.2668      2.00000
    392       1.2801      2.00000
    393       1.2950      2.00000
    394       1.3114      2.00000
    395       1.3231      2.00000
    396       1.3306      2.00000
    397       1.3523      2.00000
    398       1.3705      2.00000
    399       1.3973      2.00000
    400       1.4025      2.00000
    401       1.4059      2.00000
    402       1.4263      2.00000
    403       1.4468      2.00000
    404       1.4509      2.00000
    405       1.4615      2.00000
    406       1.4690      2.00000
    407       1.4855      2.00000
    408       1.5015      2.00000
    409       1.5090      2.00000
    410       1.5164      2.00000
    411       1.5581      2.00000
    412       1.5638      2.00000
    413       1.5861      2.00000
    414       1.5907      2.00000
    415       1.6035      2.00000
    416       1.6134      2.00000
    417       1.6287      2.00000
    418       1.6486      2.00000
    419       1.6791      2.00000
    420       1.7126      2.00000
    421       1.7221      2.00000
    422       1.7371      2.00000
    423       1.7497      2.00000
    424       1.7642      2.00000
    425       1.7763      2.00000
    426       1.7999      2.00000
    427       1.8295      2.00000
    428       1.8796      2.00000
    429       1.9239      2.00000
    430       1.9404      2.00000
    431       1.9923      2.00000
    432       2.0316      2.00000
    433       7.5829      0.00000
    434       7.9529      0.00000
    435       8.0523      0.00000
    436       8.0965      0.00000
    437       8.1681      0.00000
    438       8.1986      0.00000
    439       8.2781      0.00000
    440       8.3835      0.00000
    441       8.3938      0.00000
    442       8.4503      0.00000
    443       8.4802      0.00000
    444       8.4945      0.00000
    445       8.5561      0.00000
    446       8.5937      0.00000
    447       8.6177      0.00000
    448       8.6396      0.00000
    449       8.6522      0.00000
    450       8.6754      0.00000
    451       8.6888      0.00000
    452       8.7483      0.00000
    453       8.7735      0.00000
    454       8.8073      0.00000
    455       8.8132      0.00000
    456       8.8202      0.00000
    457       8.8501      0.00000
    458       8.8723      0.00000
    459       8.8911      0.00000
    460       8.9092      0.00000
    461       8.9249      0.00000
    462       8.9669      0.00000
    463       8.9886      0.00000
    464       8.9977      0.00000
    465       9.0185      0.00000
    466       9.0517      0.00000
    467       9.0780      0.00000
    468       9.0922      0.00000
    469       9.1137      0.00000
    470       9.1223      0.00000
    471       9.1504      0.00000
    472       9.1632      0.00000
    473       9.1670      0.00000
    474       9.1718      0.00000
    475       9.2012      0.00000
    476       9.2164      0.00000
    477       9.2424      0.00000
    478       9.2487      0.00000
    479       9.2588      0.00000
    480       9.2853      0.00000
    481       9.2901      0.00000
    482       9.2978      0.00000
    483       9.3060      0.00000
    484       9.3283      0.00000
    485       9.3508      0.00000
    486       9.3598      0.00000
    487       9.3700      0.00000
    488       9.3881      0.00000
    489       9.3977      0.00000
    490       9.4112      0.00000
    491       9.4293      0.00000
    492       9.4382      0.00000
    493       9.4556      0.00000
    494       9.4732      0.00000
    495       9.4967      0.00000
    496       9.5075      0.00000
    497       9.5259      0.00000
    498       9.5369      0.00000
    499       9.5401      0.00000
    500       9.5666      0.00000
    501       9.5768      0.00000
    502       9.5843      0.00000
    503       9.5945      0.00000
    504       9.5987      0.00000
    505       9.6208      0.00000
    506       9.6325      0.00000
    507       9.6554      0.00000
    508       9.6624      0.00000
    509       9.6758      0.00000
    510       9.6840      0.00000
    511       9.6923      0.00000
    512       9.7077      0.00000
    513       9.7153      0.00000
    514       9.7314      0.00000
    515       9.7713      0.00000
    516       9.7908      0.00000
    517       9.8064      0.00000
    518       9.8266      0.00000
    519       9.8502      0.00000
    520       9.8673      0.00000
    521       9.9015      0.00000
    522       9.9370      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3871      2.00000
      2     -36.2359      2.00000
      3     -36.1953      2.00000
      4     -36.1580      2.00000
      5     -36.1547      2.00000
      6     -36.0959      2.00000
      7     -36.0611      2.00000
      8     -35.9841      2.00000
      9     -35.9681      2.00000
     10     -35.9172      2.00000
     11     -35.9168      2.00000
     12     -35.8575      2.00000
     13     -35.8485      2.00000
     14     -35.8448      2.00000
     15     -35.8117      2.00000
     16     -35.8069      2.00000
     17     -35.7568      2.00000
     18     -35.7241      2.00000
     19     -35.6873      2.00000
     20     -35.6653      2.00000
     21     -35.6578      2.00000
     22     -35.5783      2.00000
     23     -35.5703      2.00000
     24     -35.5629      2.00000
     25     -35.5052      2.00000
     26     -35.5025      2.00000
     27     -35.4947      2.00000
     28     -35.4626      2.00000
     29     -35.4411      2.00000
     30     -35.4381      2.00000
     31     -18.6862      2.00000
     32     -18.5841      2.00000
     33     -18.5536      2.00000
     34     -18.4073      2.00000
     35     -18.3573      2.00000
     36     -18.3296      2.00000
     37     -18.2681      2.00000
     38     -18.2515      2.00000
     39     -18.2101      2.00000
     40     -18.1608      2.00000
     41     -18.1537      2.00000
     42     -18.0886      2.00000
     43     -18.0736      2.00000
     44     -18.0489      2.00000
     45     -18.0223      2.00000
     46     -18.0056      2.00000
     47     -17.9771      2.00000
     48     -17.9254      2.00000
     49     -17.8631      2.00000
     50     -17.6186      2.00000
     51     -17.5892      2.00000
     52     -17.5345      2.00000
     53     -17.5101      2.00000
     54     -17.4530      2.00000
     55     -17.4358      2.00000
     56     -17.4133      2.00000
     57     -17.4089      2.00000
     58     -17.3669      2.00000
     59     -17.3536      2.00000
     60     -17.3318      2.00000
     61     -17.3144      2.00000
     62     -17.2945      2.00000
     63     -17.2671      2.00000
     64     -17.2456      2.00000
     65     -17.2299      2.00000
     66     -17.2146      2.00000
     67     -17.2035      2.00000
     68     -17.2005      2.00000
     69     -17.1931      2.00000
     70     -17.1666      2.00000
     71     -17.1485      2.00000
     72     -17.1375      2.00000
     73     -17.1231      2.00000
     74     -17.1151      2.00000
     75     -17.1084      2.00000
     76     -17.1013      2.00000
     77     -17.0826      2.00000
     78     -17.0736      2.00000
     79     -17.0660      2.00000
     80     -17.0637      2.00000
     81     -17.0449      2.00000
     82     -17.0308      2.00000
     83     -17.0254      2.00000
     84     -17.0163      2.00000
     85     -16.9994      2.00000
     86     -16.9957      2.00000
     87     -16.9895      2.00000
     88     -16.9777      2.00000
     89     -16.9645      2.00000
     90     -16.9568      2.00000
     91     -16.9492      2.00000
     92     -16.9391      2.00000
     93     -16.9342      2.00000
     94     -16.9216      2.00000
     95     -16.9087      2.00000
     96     -16.8916      2.00000
     97     -16.8855      2.00000
     98     -16.8838      2.00000
     99     -16.8686      2.00000
    100     -16.8495      2.00000
    101     -16.8394      2.00000
    102     -16.8301      2.00000
    103     -16.8230      2.00000
    104     -16.8212      2.00000
    105     -16.8126      2.00000
    106     -16.8015      2.00000
    107     -16.7964      2.00000
    108     -16.7689      2.00000
    109     -16.7664      2.00000
    110     -16.7519      2.00000
    111     -16.7455      2.00000
    112     -16.7401      2.00000
    113     -16.7275      2.00000
    114     -16.7175      2.00000
    115     -16.7093      2.00000
    116     -16.7054      2.00000
    117     -16.7004      2.00000
    118     -16.6937      2.00000
    119     -16.6714      2.00000
    120     -16.6505      2.00000
    121     -16.6369      2.00000
    122     -16.6234      2.00000
    123     -16.6115      2.00000
    124     -16.5985      2.00000
    125     -16.5946      2.00000
    126     -16.5884      2.00000
    127     -16.5806      2.00000
    128     -16.5639      2.00000
    129     -16.5538      2.00000
    130     -16.5509      2.00000
    131     -16.5358      2.00000
    132     -16.5078      2.00000
    133     -16.4854      2.00000
    134     -16.4628      2.00000
    135     -16.4396      2.00000
    136     -16.4089      2.00000
    137     -16.3982      2.00000
    138     -16.3809      2.00000
    139     -16.3503      2.00000
    140     -15.7471      2.00000
    141     -15.7000      2.00000
    142     -15.6873      2.00000
    143     -15.6333      2.00000
    144     -15.5647      2.00000
    145     -15.5081      2.00000
    146     -15.5051      2.00000
    147     -15.4866      2.00000
    148     -15.4372      2.00000
    149     -15.4276      2.00000
    150     -15.4214      2.00000
    151     -15.3864      2.00000
    152     -15.3663      2.00000
    153     -15.3496      2.00000
    154     -15.3457      2.00000
    155     -15.3299      2.00000
    156     -15.3028      2.00000
    157     -15.2897      2.00000
    158     -15.2698      2.00000
    159     -15.2523      2.00000
    160     -15.2207      2.00000
    161     -15.2134      2.00000
    162     -15.2052      2.00000
    163     -15.1943      2.00000
    164     -15.1868      2.00000
    165     -15.1848      2.00000
    166     -15.1640      2.00000
    167     -15.1510      2.00000
    168     -15.1447      2.00000
    169     -15.1207      2.00000
    170     -15.1127      2.00000
    171     -15.0980      2.00000
    172     -15.0835      2.00000
    173     -15.0606      2.00000
    174     -15.0569      2.00000
    175     -15.0536      2.00000
    176     -15.0517      2.00000
    177     -15.0151      2.00000
    178     -15.0105      2.00000
    179     -15.0016      2.00000
    180     -14.9770      2.00000
    181     -14.9610      2.00000
    182     -14.9464      2.00000
    183     -14.9371      2.00000
    184     -14.9179      2.00000
    185     -14.9022      2.00000
    186     -14.8983      2.00000
    187     -14.8787      2.00000
    188     -14.8595      2.00000
    189     -14.8463      2.00000
    190     -14.8379      2.00000
    191     -14.8013      2.00000
    192     -14.7789      2.00000
    193     -14.7690      2.00000
    194     -14.7424      2.00000
    195     -14.6496      2.00000
    196     -14.6154      2.00000
    197     -14.5285      2.00000
    198     -14.4715      2.00000
    199      -6.2811      2.00000
    200      -5.3831      2.00000
    201      -5.2840      2.00000
    202      -5.2355      2.00000
    203      -5.1190      2.00000
    204      -5.0517      2.00000
    205      -5.0071      2.00000
    206      -4.9858      2.00000
    207      -4.9535      2.00000
    208      -4.9261      2.00000
    209      -4.9028      2.00000
    210      -4.8125      2.00000
    211      -4.8009      2.00000
    212      -4.7712      2.00000
    213      -4.7058      2.00000
    214      -4.6869      2.00000
    215      -4.6689      2.00000
    216      -4.6151      2.00000
    217      -4.5466      2.00000
    218      -3.5770      2.00000
    219      -3.3927      2.00000
    220      -3.3039      2.00000
    221      -3.2858      2.00000
    222      -3.1692      2.00000
    223      -3.1506      2.00000
    224      -3.1457      2.00000
    225      -3.1208      2.00000
    226      -3.0797      2.00000
    227      -3.0391      2.00000
    228      -3.0155      2.00000
    229      -2.9826      2.00000
    230      -2.9751      2.00000
    231      -2.9655      2.00000
    232      -2.9613      2.00000
    233      -2.9232      2.00000
    234      -2.8949      2.00000
    235      -2.8806      2.00000
    236      -2.8247      2.00000
    237      -2.8054      2.00000
    238      -2.8000      2.00000
    239      -2.7681      2.00000
    240      -2.7517      2.00000
    241      -2.7403      2.00000
    242      -2.7203      2.00000
    243      -2.7156      2.00000
    244      -2.7086      2.00000
    245      -2.6880      2.00000
    246      -2.6820      2.00000
    247      -2.6625      2.00000
    248      -2.6387      2.00000
    249      -2.6229      2.00000
    250      -2.5987      2.00000
    251      -2.5792      2.00000
    252      -2.5533      2.00000
    253      -2.5357      2.00000
    254      -2.5313      2.00000
    255      -2.5057      2.00000
    256      -2.4902      2.00000
    257      -2.4839      2.00000
    258      -2.4642      2.00000
    259      -2.4339      2.00000
    260      -2.4097      2.00000
    261      -2.3954      2.00000
    262      -2.3827      2.00000
    263      -2.3626      2.00000
    264      -2.3355      2.00000
    265      -2.3016      2.00000
    266      -2.2918      2.00000
    267      -2.2826      2.00000
    268      -2.2324      2.00000
    269      -2.2217      2.00000
    270      -2.2137      2.00000
    271      -2.1745      2.00000
    272      -2.1453      2.00000
    273      -2.1233      2.00000
    274      -2.0974      2.00000
    275      -2.0625      2.00000
    276      -1.9466      2.00000
    277      -1.6348      2.00000
    278      -1.3023      2.00000
    279      -1.2002      2.00000
    280      -1.1218      2.00000
    281      -1.0868      2.00000
    282      -1.0335      2.00000
    283      -0.9638      2.00000
    284      -0.9548      2.00000
    285      -0.9373      2.00000
    286      -0.8718      2.00000
    287      -0.8500      2.00000
    288      -0.8194      2.00000
    289      -0.8083      2.00000
    290      -0.7871      2.00000
    291      -0.7561      2.00000
    292      -0.7351      2.00000
    293      -0.7268      2.00000
    294      -0.7136      2.00000
    295      -0.6918      2.00000
    296      -0.6829      2.00000
    297      -0.6502      2.00000
    298      -0.6270      2.00000
    299      -0.6172      2.00000
    300      -0.6081      2.00000
    301      -0.5787      2.00000
    302      -0.5710      2.00000
    303      -0.5545      2.00000
    304      -0.5358      2.00000
    305      -0.5316      2.00000
    306      -0.4869      2.00000
    307      -0.4686      2.00000
    308      -0.4648      2.00000
    309      -0.4561      2.00000
    310      -0.4275      2.00000
    311      -0.4040      2.00000
    312      -0.3998      2.00000
    313      -0.3702      2.00000
    314      -0.3652      2.00000
    315      -0.3510      2.00000
    316      -0.3321      2.00000
    317      -0.3183      2.00000
    318      -0.3095      2.00000
    319      -0.2966      2.00000
    320      -0.2790      2.00000
    321      -0.2750      2.00000
    322      -0.2454      2.00000
    323      -0.2395      2.00000
    324      -0.2346      2.00000
    325      -0.2189      2.00000
    326      -0.2045      2.00000
    327      -0.1733      2.00000
    328      -0.1559      2.00000
    329      -0.1396      2.00000
    330      -0.1349      2.00000
    331      -0.1322      2.00000
    332      -0.1207      2.00000
    333      -0.0777      2.00000
    334      -0.0601      2.00000
    335      -0.0394      2.00000
    336      -0.0186      2.00000
    337      -0.0028      2.00000
    338       0.0033      2.00000
    339       0.0259      2.00000
    340       0.0449      2.00000
    341       0.0555      2.00000
    342       0.0741      2.00000
    343       0.0845      2.00000
    344       0.1293      2.00000
    345       0.1560      2.00000
    346       0.1738      2.00000
    347       0.1857      2.00000
    348       0.2058      2.00000
    349       0.2213      2.00000
    350       0.2387      2.00000
    351       0.2539      2.00000
    352       0.2717      2.00000
    353       0.3028      2.00000
    354       0.3260      2.00000
    355       0.3317      2.00000
    356       0.3699      2.00000
    357       0.3941      2.00000
    358       0.4166      2.00000
    359       0.4410      2.00000
    360       0.4665      2.00000
    361       0.4860      2.00000
    362       0.5106      2.00000
    363       0.5349      2.00000
    364       0.5629      2.00000
    365       0.6304      2.00000
    366       0.6761      2.00000
    367       0.6879      2.00000
    368       0.7095      2.00000
    369       0.7194      2.00000
    370       0.7626      2.00000
    371       0.8315      2.00000
    372       0.8553      2.00000
    373       0.9149      2.00000
    374       0.9616      2.00000
    375       0.9793      2.00000
    376       1.0170      2.00000
    377       1.0310      2.00000
    378       1.0513      2.00000
    379       1.0752      2.00000
    380       1.0789      2.00000
    381       1.1059      2.00000
    382       1.1162      2.00000
    383       1.1420      2.00000
    384       1.1645      2.00000
    385       1.1814      2.00000
    386       1.2063      2.00000
    387       1.2206      2.00000
    388       1.2291      2.00000
    389       1.2541      2.00000
    390       1.2614      2.00000
    391       1.2723      2.00000
    392       1.2855      2.00000
    393       1.2950      2.00000
    394       1.3192      2.00000
    395       1.3309      2.00000
    396       1.3410      2.00000
    397       1.3559      2.00000
    398       1.3862      2.00000
    399       1.3986      2.00000
    400       1.4034      2.00000
    401       1.4101      2.00000
    402       1.4206      2.00000
    403       1.4279      2.00000
    404       1.4478      2.00000
    405       1.4662      2.00000
    406       1.4726      2.00000
    407       1.4835      2.00000
    408       1.4902      2.00000
    409       1.4978      2.00000
    410       1.5085      2.00000
    411       1.5506      2.00000
    412       1.5581      2.00000
    413       1.5809      2.00000
    414       1.5888      2.00000
    415       1.5986      2.00000
    416       1.6207      2.00000
    417       1.6284      2.00000
    418       1.6679      2.00000
    419       1.6809      2.00000
    420       1.7168      2.00000
    421       1.7228      2.00000
    422       1.7295      2.00000
    423       1.7474      2.00000
    424       1.7639      2.00000
    425       1.7800      2.00000
    426       1.8020      2.00000
    427       1.8297      2.00000
    428       1.8816      2.00000
    429       1.9188      2.00000
    430       1.9421      2.00000
    431       1.9947      2.00000
    432       2.0321      2.00000
    433       7.6103      0.00000
    434       7.9445      0.00000
    435       8.0715      0.00000
    436       8.1005      0.00000
    437       8.1282      0.00000
    438       8.1806      0.00000
    439       8.3060      0.00000
    440       8.3852      0.00000
    441       8.4028      0.00000
    442       8.4299      0.00000
    443       8.4552      0.00000
    444       8.4785      0.00000
    445       8.5239      0.00000
    446       8.5833      0.00000
    447       8.6171      0.00000
    448       8.6241      0.00000
    449       8.6458      0.00000
    450       8.7083      0.00000
    451       8.7373      0.00000
    452       8.7660      0.00000
    453       8.7901      0.00000
    454       8.7938      0.00000
    455       8.8213      0.00000
    456       8.8305      0.00000
    457       8.8501      0.00000
    458       8.9011      0.00000
    459       8.9118      0.00000
    460       8.9176      0.00000
    461       8.9448      0.00000
    462       8.9574      0.00000
    463       8.9715      0.00000
    464       8.9976      0.00000
    465       9.0295      0.00000
    466       9.0420      0.00000
    467       9.0677      0.00000
    468       9.0791      0.00000
    469       9.1046      0.00000
    470       9.1245      0.00000
    471       9.1331      0.00000
    472       9.1402      0.00000
    473       9.1605      0.00000
    474       9.1837      0.00000
    475       9.1959      0.00000
    476       9.2063      0.00000
    477       9.2403      0.00000
    478       9.2447      0.00000
    479       9.2590      0.00000
    480       9.2800      0.00000
    481       9.2857      0.00000
    482       9.3045      0.00000
    483       9.3103      0.00000
    484       9.3261      0.00000
    485       9.3392      0.00000
    486       9.3564      0.00000
    487       9.3630      0.00000
    488       9.3799      0.00000
    489       9.3820      0.00000
    490       9.4092      0.00000
    491       9.4279      0.00000
    492       9.4534      0.00000
    493       9.4597      0.00000
    494       9.4723      0.00000
    495       9.4928      0.00000
    496       9.5060      0.00000
    497       9.5164      0.00000
    498       9.5344      0.00000
    499       9.5468      0.00000
    500       9.5533      0.00000
    501       9.5722      0.00000
    502       9.5818      0.00000
    503       9.5857      0.00000
    504       9.6007      0.00000
    505       9.6202      0.00000
    506       9.6272      0.00000
    507       9.6414      0.00000
    508       9.6560      0.00000
    509       9.6659      0.00000
    510       9.6696      0.00000
    511       9.6918      0.00000
    512       9.7008      0.00000
    513       9.7189      0.00000
    514       9.7452      0.00000
    515       9.7752      0.00000
    516       9.7921      0.00000
    517       9.8080      0.00000
    518       9.8309      0.00000
    519       9.8442      0.00000
    520       9.8838      0.00000
    521       9.9037      0.00000
    522       9.9290      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3871      2.00000
      2     -36.2359      2.00000
      3     -36.1953      2.00000
      4     -36.1580      2.00000
      5     -36.1547      2.00000
      6     -36.0959      2.00000
      7     -36.0611      2.00000
      8     -35.9841      2.00000
      9     -35.9681      2.00000
     10     -35.9172      2.00000
     11     -35.9168      2.00000
     12     -35.8575      2.00000
     13     -35.8485      2.00000
     14     -35.8448      2.00000
     15     -35.8117      2.00000
     16     -35.8069      2.00000
     17     -35.7568      2.00000
     18     -35.7241      2.00000
     19     -35.6873      2.00000
     20     -35.6653      2.00000
     21     -35.6578      2.00000
     22     -35.5783      2.00000
     23     -35.5703      2.00000
     24     -35.5629      2.00000
     25     -35.5052      2.00000
     26     -35.5025      2.00000
     27     -35.4947      2.00000
     28     -35.4626      2.00000
     29     -35.4411      2.00000
     30     -35.4381      2.00000
     31     -18.6637      2.00000
     32     -18.5876      2.00000
     33     -18.5642      2.00000
     34     -18.4211      2.00000
     35     -18.3320      2.00000
     36     -18.3257      2.00000
     37     -18.2732      2.00000
     38     -18.2538      2.00000
     39     -18.2173      2.00000
     40     -18.1850      2.00000
     41     -18.1570      2.00000
     42     -18.0878      2.00000
     43     -18.0727      2.00000
     44     -18.0517      2.00000
     45     -18.0240      2.00000
     46     -18.0056      2.00000
     47     -17.9806      2.00000
     48     -17.9249      2.00000
     49     -17.8610      2.00000
     50     -17.6377      2.00000
     51     -17.5444      2.00000
     52     -17.5176      2.00000
     53     -17.5088      2.00000
     54     -17.5001      2.00000
     55     -17.4577      2.00000
     56     -17.3885      2.00000
     57     -17.3744      2.00000
     58     -17.3496      2.00000
     59     -17.3294      2.00000
     60     -17.3238      2.00000
     61     -17.3031      2.00000
     62     -17.2978      2.00000
     63     -17.2805      2.00000
     64     -17.2759      2.00000
     65     -17.2391      2.00000
     66     -17.2238      2.00000
     67     -17.2038      2.00000
     68     -17.1996      2.00000
     69     -17.1908      2.00000
     70     -17.1748      2.00000
     71     -17.1525      2.00000
     72     -17.1346      2.00000
     73     -17.1306      2.00000
     74     -17.1226      2.00000
     75     -17.1030      2.00000
     76     -17.0946      2.00000
     77     -17.0888      2.00000
     78     -17.0749      2.00000
     79     -17.0618      2.00000
     80     -17.0515      2.00000
     81     -17.0491      2.00000
     82     -17.0422      2.00000
     83     -17.0263      2.00000
     84     -17.0135      2.00000
     85     -17.0006      2.00000
     86     -16.9917      2.00000
     87     -16.9791      2.00000
     88     -16.9751      2.00000
     89     -16.9623      2.00000
     90     -16.9594      2.00000
     91     -16.9563      2.00000
     92     -16.9416      2.00000
     93     -16.9327      2.00000
     94     -16.9232      2.00000
     95     -16.8960      2.00000
     96     -16.8886      2.00000
     97     -16.8856      2.00000
     98     -16.8777      2.00000
     99     -16.8679      2.00000
    100     -16.8599      2.00000
    101     -16.8412      2.00000
    102     -16.8401      2.00000
    103     -16.8314      2.00000
    104     -16.8217      2.00000
    105     -16.8092      2.00000
    106     -16.8037      2.00000
    107     -16.7868      2.00000
    108     -16.7722      2.00000
    109     -16.7626      2.00000
    110     -16.7543      2.00000
    111     -16.7469      2.00000
    112     -16.7417      2.00000
    113     -16.7244      2.00000
    114     -16.7176      2.00000
    115     -16.7124      2.00000
    116     -16.7087      2.00000
    117     -16.7016      2.00000
    118     -16.6836      2.00000
    119     -16.6680      2.00000
    120     -16.6404      2.00000
    121     -16.6388      2.00000
    122     -16.6261      2.00000
    123     -16.6126      2.00000
    124     -16.6027      2.00000
    125     -16.5951      2.00000
    126     -16.5865      2.00000
    127     -16.5822      2.00000
    128     -16.5691      2.00000
    129     -16.5513      2.00000
    130     -16.5492      2.00000
    131     -16.5381      2.00000
    132     -16.5081      2.00000
    133     -16.4808      2.00000
    134     -16.4617      2.00000
    135     -16.4453      2.00000
    136     -16.4111      2.00000
    137     -16.3973      2.00000
    138     -16.3777      2.00000
    139     -16.3518      2.00000
    140     -15.7741      2.00000
    141     -15.6938      2.00000
    142     -15.6678      2.00000
    143     -15.6239      2.00000
    144     -15.5658      2.00000
    145     -15.5142      2.00000
    146     -15.5069      2.00000
    147     -15.4766      2.00000
    148     -15.4543      2.00000
    149     -15.4371      2.00000
    150     -15.4081      2.00000
    151     -15.3769      2.00000
    152     -15.3529      2.00000
    153     -15.3450      2.00000
    154     -15.3355      2.00000
    155     -15.3287      2.00000
    156     -15.3168      2.00000
    157     -15.2900      2.00000
    158     -15.2616      2.00000
    159     -15.2499      2.00000
    160     -15.2298      2.00000
    161     -15.2214      2.00000
    162     -15.2075      2.00000
    163     -15.1931      2.00000
    164     -15.1902      2.00000
    165     -15.1873      2.00000
    166     -15.1612      2.00000
    167     -15.1489      2.00000
    168     -15.1439      2.00000
    169     -15.1283      2.00000
    170     -15.1187      2.00000
    171     -15.0926      2.00000
    172     -15.0825      2.00000
    173     -15.0647      2.00000
    174     -15.0563      2.00000
    175     -15.0532      2.00000
    176     -15.0513      2.00000
    177     -15.0171      2.00000
    178     -15.0112      2.00000
    179     -15.0051      2.00000
    180     -14.9774      2.00000
    181     -14.9640      2.00000
    182     -14.9460      2.00000
    183     -14.9316      2.00000
    184     -14.9243      2.00000
    185     -14.8982      2.00000
    186     -14.8958      2.00000
    187     -14.8805      2.00000
    188     -14.8637      2.00000
    189     -14.8417      2.00000
    190     -14.8374      2.00000
    191     -14.8028      2.00000
    192     -14.7774      2.00000
    193     -14.7701      2.00000
    194     -14.7432      2.00000
    195     -14.6489      2.00000
    196     -14.6151      2.00000
    197     -14.5282      2.00000
    198     -14.4715      2.00000
    199      -6.2762      2.00000
    200      -5.4059      2.00000
    201      -5.2905      2.00000
    202      -5.1975      2.00000
    203      -5.1298      2.00000
    204      -5.0523      2.00000
    205      -5.0019      2.00000
    206      -4.9934      2.00000
    207      -4.9557      2.00000
    208      -4.9247      2.00000
    209      -4.8997      2.00000
    210      -4.8144      2.00000
    211      -4.7956      2.00000
    212      -4.7793      2.00000
    213      -4.7083      2.00000
    214      -4.6880      2.00000
    215      -4.6641      2.00000
    216      -4.6131      2.00000
    217      -4.5460      2.00000
    218      -3.5568      2.00000
    219      -3.3786      2.00000
    220      -3.3043      2.00000
    221      -3.2633      2.00000
    222      -3.1685      2.00000
    223      -3.1464      2.00000
    224      -3.1190      2.00000
    225      -3.0991      2.00000
    226      -3.0702      2.00000
    227      -3.0484      2.00000
    228      -3.0382      2.00000
    229      -3.0078      2.00000
    230      -2.9771      2.00000
    231      -2.9734      2.00000
    232      -2.9395      2.00000
    233      -2.9321      2.00000
    234      -2.8826      2.00000
    235      -2.8554      2.00000
    236      -2.8250      2.00000
    237      -2.8079      2.00000
    238      -2.7746      2.00000
    239      -2.7642      2.00000
    240      -2.7532      2.00000
    241      -2.7455      2.00000
    242      -2.7329      2.00000
    243      -2.7249      2.00000
    244      -2.7016      2.00000
    245      -2.6874      2.00000
    246      -2.6744      2.00000
    247      -2.6499      2.00000
    248      -2.6397      2.00000
    249      -2.6200      2.00000
    250      -2.6042      2.00000
    251      -2.5928      2.00000
    252      -2.5773      2.00000
    253      -2.5524      2.00000
    254      -2.5374      2.00000
    255      -2.5255      2.00000
    256      -2.5112      2.00000
    257      -2.4871      2.00000
    258      -2.4525      2.00000
    259      -2.4375      2.00000
    260      -2.4236      2.00000
    261      -2.4012      2.00000
    262      -2.3876      2.00000
    263      -2.3600      2.00000
    264      -2.3565      2.00000
    265      -2.3320      2.00000
    266      -2.2889      2.00000
    267      -2.2758      2.00000
    268      -2.2385      2.00000
    269      -2.2183      2.00000
    270      -2.2130      2.00000
    271      -2.1788      2.00000
    272      -2.1454      2.00000
    273      -2.1259      2.00000
    274      -2.0942      2.00000
    275      -2.0575      2.00000
    276      -1.9482      2.00000
    277      -1.6347      2.00000
    278      -1.3998      2.00000
    279      -1.2092      2.00000
    280      -1.1055      2.00000
    281      -1.0547      2.00000
    282      -1.0023      2.00000
    283      -0.9907      2.00000
    284      -0.9482      2.00000
    285      -0.9235      2.00000
    286      -0.8598      2.00000
    287      -0.8586      2.00000
    288      -0.8150      2.00000
    289      -0.7993      2.00000
    290      -0.7732      2.00000
    291      -0.7538      2.00000
    292      -0.7367      2.00000
    293      -0.7293      2.00000
    294      -0.7023      2.00000
    295      -0.6951      2.00000
    296      -0.6787      2.00000
    297      -0.6503      2.00000
    298      -0.6432      2.00000
    299      -0.6264      2.00000
    300      -0.6081      2.00000
    301      -0.6044      2.00000
    302      -0.5754      2.00000
    303      -0.5570      2.00000
    304      -0.5383      2.00000
    305      -0.5128      2.00000
    306      -0.4932      2.00000
    307      -0.4669      2.00000
    308      -0.4566      2.00000
    309      -0.4438      2.00000
    310      -0.4419      2.00000
    311      -0.4009      2.00000
    312      -0.3905      2.00000
    313      -0.3669      2.00000
    314      -0.3499      2.00000
    315      -0.3442      2.00000
    316      -0.3285      2.00000
    317      -0.3178      2.00000
    318      -0.3107      2.00000
    319      -0.2948      2.00000
    320      -0.2831      2.00000
    321      -0.2662      2.00000
    322      -0.2475      2.00000
    323      -0.2324      2.00000
    324      -0.2215      2.00000
    325      -0.2193      2.00000
    326      -0.1973      2.00000
    327      -0.1784      2.00000
    328      -0.1649      2.00000
    329      -0.1419      2.00000
    330      -0.1321      2.00000
    331      -0.1222      2.00000
    332      -0.1044      2.00000
    333      -0.0831      2.00000
    334      -0.0722      2.00000
    335      -0.0430      2.00000
    336      -0.0192      2.00000
    337      -0.0080      2.00000
    338       0.0037      2.00000
    339       0.0390      2.00000
    340       0.0549      2.00000
    341       0.0588      2.00000
    342       0.0868      2.00000
    343       0.0974      2.00000
    344       0.1154      2.00000
    345       0.1486      2.00000
    346       0.1835      2.00000
    347       0.1875      2.00000
    348       0.2056      2.00000
    349       0.2181      2.00000
    350       0.2375      2.00000
    351       0.2465      2.00000
    352       0.2740      2.00000
    353       0.3001      2.00000
    354       0.3275      2.00000
    355       0.3327      2.00000
    356       0.3737      2.00000
    357       0.3974      2.00000
    358       0.4170      2.00000
    359       0.4393      2.00000
    360       0.4690      2.00000
    361       0.4849      2.00000
    362       0.5130      2.00000
    363       0.5356      2.00000
    364       0.5611      2.00000
    365       0.6293      2.00000
    366       0.6711      2.00000
    367       0.6927      2.00000
    368       0.7003      2.00000
    369       0.7142      2.00000
    370       0.8022      2.00000
    371       0.8491      2.00000
    372       0.8816      2.00000
    373       0.9160      2.00000
    374       0.9262      2.00000
    375       0.9563      2.00000
    376       1.0093      2.00000
    377       1.0423      2.00000
    378       1.0653      2.00000
    379       1.0760      2.00000
    380       1.0858      2.00000
    381       1.0950      2.00000
    382       1.1127      2.00000
    383       1.1235      2.00000
    384       1.1506      2.00000
    385       1.1954      2.00000
    386       1.2043      2.00000
    387       1.2224      2.00000
    388       1.2281      2.00000
    389       1.2432      2.00000
    390       1.2604      2.00000
    391       1.2680      2.00000
    392       1.2876      2.00000
    393       1.3060      2.00000
    394       1.3199      2.00000
    395       1.3295      2.00000
    396       1.3328      2.00000
    397       1.3426      2.00000
    398       1.3698      2.00000
    399       1.3874      2.00000
    400       1.4042      2.00000
    401       1.4059      2.00000
    402       1.4113      2.00000
    403       1.4337      2.00000
    404       1.4464      2.00000
    405       1.4693      2.00000
    406       1.4795      2.00000
    407       1.4846      2.00000
    408       1.4950      2.00000
    409       1.5088      2.00000
    410       1.5161      2.00000
    411       1.5610      2.00000
    412       1.5629      2.00000
    413       1.5824      2.00000
    414       1.5913      2.00000
    415       1.5988      2.00000
    416       1.6188      2.00000
    417       1.6339      2.00000
    418       1.6496      2.00000
    419       1.6816      2.00000
    420       1.7127      2.00000
    421       1.7141      2.00000
    422       1.7295      2.00000
    423       1.7503      2.00000
    424       1.7655      2.00000
    425       1.7820      2.00000
    426       1.7998      2.00000
    427       1.8261      2.00000
    428       1.8840      2.00000
    429       1.9225      2.00000
    430       1.9420      2.00000
    431       1.9942      2.00000
    432       2.0298      2.00000
    433       7.5399      0.00000
    434       7.9473      0.00000
    435       8.0412      0.00000
    436       8.0936      0.00000
    437       8.1328      0.00000
    438       8.1618      0.00000
    439       8.3288      0.00000
    440       8.3456      0.00000
    441       8.4009      0.00000
    442       8.4364      0.00000
    443       8.4902      0.00000
    444       8.5180      0.00000
    445       8.5422      0.00000
    446       8.5740      0.00000
    447       8.6322      0.00000
    448       8.6489      0.00000
    449       8.6523      0.00000
    450       8.6905      0.00000
    451       8.7425      0.00000
    452       8.7460      0.00000
    453       8.7633      0.00000
    454       8.8024      0.00000
    455       8.8213      0.00000
    456       8.8332      0.00000
    457       8.8513      0.00000
    458       8.8777      0.00000
    459       8.9050      0.00000
    460       8.9311      0.00000
    461       8.9506      0.00000
    462       8.9790      0.00000
    463       8.9878      0.00000
    464       9.0061      0.00000
    465       9.0235      0.00000
    466       9.0457      0.00000
    467       9.0590      0.00000
    468       9.0999      0.00000
    469       9.1019      0.00000
    470       9.1220      0.00000
    471       9.1485      0.00000
    472       9.1562      0.00000
    473       9.1743      0.00000
    474       9.1808      0.00000
    475       9.2000      0.00000
    476       9.2238      0.00000
    477       9.2268      0.00000
    478       9.2374      0.00000
    479       9.2661      0.00000
    480       9.2777      0.00000
    481       9.2977      0.00000
    482       9.3003      0.00000
    483       9.3082      0.00000
    484       9.3281      0.00000
    485       9.3345      0.00000
    486       9.3578      0.00000
    487       9.3708      0.00000
    488       9.3817      0.00000
    489       9.3974      0.00000
    490       9.4186      0.00000
    491       9.4254      0.00000
    492       9.4392      0.00000
    493       9.4558      0.00000
    494       9.4731      0.00000
    495       9.4845      0.00000
    496       9.5091      0.00000
    497       9.5296      0.00000
    498       9.5370      0.00000
    499       9.5521      0.00000
    500       9.5649      0.00000
    501       9.5712      0.00000
    502       9.5778      0.00000
    503       9.5926      0.00000
    504       9.6063      0.00000
    505       9.6181      0.00000
    506       9.6376      0.00000
    507       9.6627      0.00000
    508       9.6744      0.00000
    509       9.6800      0.00000
    510       9.6889      0.00000
    511       9.7080      0.00000
    512       9.7275      0.00000
    513       9.7335      0.00000
    514       9.7582      0.00000
    515       9.7699      0.00000
    516       9.7808      0.00000
    517       9.7965      0.00000
    518       9.8251      0.00000
    519       9.8468      0.00000
    520       9.8860      0.00000
    521       9.9058      0.00000
    522       9.9544      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.591  -0.053  -0.035  10.338   0.070
 -0.043   0.054   0.020  -0.053  -8.543  -0.026   0.070  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.148   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.273   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.038   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.037  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.038  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16960.14788-16748.84955-15821.87158    24.88185    10.19954     0.26083
  Hartree  5552.75682  5649.67542  6121.84009     9.13767    15.51183     4.91751
  E(xc)   -4053.95458 -4053.17474 -4048.91990     0.21227     0.08441    -0.00282
  Local   -1870.23147 -2152.25298 -3508.84747   -24.37394   -31.61527    -7.55910
  n-local -2182.93299 -2181.55939 -2199.66479     0.85325     0.16086     0.39165
  augment  1164.27510  1162.65554  1165.99644    -0.76107     0.42653     0.09963
  Kinetic 15137.85089 15108.47828 15077.83267   -14.04812     5.44296     1.81698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.48063   -51.12394   -49.73106    -4.09810     0.21085    -0.07531
  in kB     -47.40790   -49.99272   -48.63066    -4.00742     0.20618    -0.07365
  external pressure =      -48.68 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
 -----------------------------------------------------------------------------------------------
   0.940E+02 0.411E+01 0.101E+03   -.112E+03 0.538E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   0.105E-03 0.652E-04 0.954E-04
   0.996E+02 0.406E+01 0.105E+03   -.119E+03 0.343E+01 -.132E+03   0.193E+02 -.748E+01 0.269E+02   -.243E-03 -.128E-03 -.137E-03
   0.105E+03 0.815E+01 0.907E+02   -.122E+03 0.162E+01 -.117E+03   0.170E+02 -.977E+01 0.263E+02   0.270E-03 0.558E-04 0.459E-03
   -.896E+02 0.233E+01 -.973E+02   0.106E+03 -.134E+02 0.124E+03   -.161E+02 0.111E+02 -.266E+02   0.164E-03 0.116E-03 0.104E-03
   -.108E+03 -.632E+01 -.110E+03   0.126E+03 -.253E+01 0.138E+03   -.174E+02 0.885E+01 -.283E+02   -.352E-03 -.510E-05 -.491E-04
   -.874E+02 -.141E+01 -.101E+03   0.104E+03 -.913E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.267E-04 0.506E-04 -.890E-05
   -.509E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.633E+00 0.199E+02 0.267E+02   0.251E-04 0.125E-03 0.158E-03
   -.631E+02 0.839E+02 0.102E+03   0.661E+02 -.105E+03 -.129E+03   -.299E+01 0.208E+02 0.268E+02   0.124E-03 0.124E-03 0.736E-05
   -.673E+02 0.904E+02 0.824E+02   0.674E+02 -.111E+03 -.107E+03   -.174E-01 0.207E+02 0.249E+02   -.293E-03 0.143E-03 0.526E-03
   0.444E+02 -.767E+02 -.914E+02   -.427E+02 0.962E+02 0.118E+03   -.167E+01 -.195E+02 -.261E+02   0.662E-04 0.127E-03 0.156E-03
   0.694E+02 -.919E+02 -.108E+03   -.720E+02 0.113E+03 0.136E+03   0.264E+01 -.207E+02 -.274E+02   0.917E-04 -.265E-03 0.866E-05
   0.454E+02 -.760E+02 -.100E+03   -.446E+02 0.958E+02 0.128E+03   -.775E+00 -.198E+02 -.274E+02   0.232E-04 0.367E-04 -.111E-04
   -.426E+02 -.833E+02 0.100E+03   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.486E-04 0.235E-04 0.113E-03
   -.420E+02 -.895E+02 0.101E+03   0.592E+02 0.101E+03 -.128E+03   -.172E+02 -.118E+02 0.269E+02   0.992E-04 0.287E-03 -.689E-04
   -.503E+02 -.932E+02 0.985E+02   0.678E+02 0.104E+03 -.124E+03   -.175E+02 -.103E+02 0.252E+02   -.844E-04 -.819E-05 0.530E-03
   0.432E+02 0.745E+02 -.102E+03   -.606E+02 -.828E+02 0.129E+03   0.174E+02 0.833E+01 -.268E+02   0.132E-03 0.177E-03 0.886E-04
   0.566E+02 0.809E+02 -.118E+03   -.726E+02 -.924E+02 0.144E+03   0.160E+02 0.115E+02 -.254E+02   0.537E-03 0.141E-03 -.831E-03
   0.420E+02 0.775E+02 -.101E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.955E+01 -.275E+02   0.868E-05 -.733E-04 -.777E-04
   -.935E+02 -.387E+01 0.101E+03   0.111E+03 -.547E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.513E-04 0.165E-03 0.413E-03
   -.933E+02 0.571E+01 0.974E+02   0.111E+03 -.153E+02 -.125E+03   -.178E+02 0.956E+01 0.280E+02   -.294E-03 -.227E-03 -.684E-03
   -.917E+02 -.141E+01 0.102E+03   0.109E+03 -.823E+01 -.128E+03   -.174E+02 0.964E+01 0.263E+02   0.404E-04 0.536E-04 0.148E-03
   0.875E+02 -.766E+00 -.101E+03   -.104E+03 0.114E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.837E-04 0.952E-04 0.211E-03
   0.860E+02 -.213E+01 -.928E+02   -.101E+03 0.137E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   0.332E-03 0.230E-03 -.349E-03
   0.878E+02 0.182E+01 -.988E+02   -.105E+03 0.863E+01 0.127E+03   0.173E+02 -.104E+02 -.279E+02   0.131E-06 0.129E-03 0.335E-03
   0.523E+02 -.783E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.625E+00 -.200E+02 0.273E+02   0.125E-03 0.927E-04 0.163E-03
   0.541E+02 -.763E+02 0.939E+02   -.547E+02 0.958E+02 -.122E+03   0.598E+00 -.195E+02 0.284E+02   0.282E-03 -.320E-03 -.771E-03
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.965E+02 -.132E+03   0.118E+00 -.195E+02 0.266E+02   -.143E-04 -.104E-04 0.131E-03
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.945E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   0.167E-04 0.105E-03 0.169E-03
   -.512E+02 0.777E+02 -.845E+02   0.492E+02 -.968E+02 0.111E+03   0.200E+01 0.191E+02 -.261E+02   -.486E-03 0.233E-03 -.437E-03
   -.461E+02 0.707E+02 -.987E+02   0.455E+02 -.901E+02 0.127E+03   0.542E+00 0.194E+02 -.284E+02   -.457E-04 0.184E-03 0.139E-03
   0.401E+02 0.826E+02 0.102E+03   -.569E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.666E-04 -.316E-04 0.496E-03
   0.518E+02 0.586E+02 0.929E+02   -.695E+02 -.639E+02 -.122E+03   0.176E+02 0.526E+01 0.287E+02   0.605E-03 0.139E-02 -.102E-02
   0.430E+02 0.784E+02 0.106E+03   -.599E+02 -.880E+02 -.132E+03   0.169E+02 0.961E+01 0.265E+02   0.131E-04 0.430E-04 0.775E-04
   -.429E+02 -.756E+02 -.102E+03   0.604E+02 0.843E+02 0.129E+03   -.175E+02 -.868E+01 -.271E+02   -.331E-04 0.183E-04 0.202E-03
   -.466E+02 -.675E+02 -.107E+03   0.633E+02 0.751E+02 0.133E+03   -.168E+02 -.760E+01 -.263E+02   0.296E-03 0.133E-02 -.364E-03
   -.402E+02 -.746E+02 -.979E+02   0.577E+02 0.828E+02 0.126E+03   -.175E+02 -.816E+01 -.283E+02   -.110E-03 -.378E-03 0.276E-03
   -.650E+02 -.238E+02 0.661E+00   0.907E+02 0.429E+02 -.606E+00   -.258E+02 -.191E+02 -.549E-01   0.874E-05 -.504E-04 0.140E-03
   -.666E+02 -.244E+02 0.175E+01   0.923E+02 0.444E+02 -.142E+01   -.257E+02 -.200E+02 -.330E+00   -.555E-04 0.469E-03 -.394E-03
   -.735E+02 -.204E+02 0.106E+02   0.996E+02 0.387E+02 -.111E+02   -.261E+02 -.183E+02 0.575E+00   -.243E-04 -.127E-03 0.379E-03
   0.666E+02 0.234E+02 0.165E+01   -.926E+02 -.421E+02 -.164E+01   0.260E+02 0.187E+02 -.120E-01   0.420E-04 0.784E-04 0.294E-03
   0.773E+02 0.174E+02 -.226E+01   -.101E+03 -.390E+02 0.205E+01   0.237E+02 0.216E+02 0.217E+00   -.234E-03 0.879E-04 -.391E-03
   0.618E+02 0.237E+02 -.458E+00   -.875E+02 -.429E+02 0.837E+00   0.257E+02 0.192E+02 -.378E+00   0.328E-04 -.692E-05 0.273E-04
   0.520E+02 -.414E+02 -.116E+01   -.815E+02 0.541E+02 0.127E+01   0.295E+02 -.127E+02 -.113E+00   0.133E-03 0.125E-04 0.165E-03
   0.529E+02 -.413E+02 0.146E+01   -.826E+02 0.539E+02 -.183E+01   0.297E+02 -.127E+02 0.366E+00   0.236E-03 0.433E-03 -.471E-03
   0.517E+02 -.420E+02 0.922E+00   -.808E+02 0.555E+02 -.163E+00   0.291E+02 -.136E+02 -.758E+00   0.103E-03 0.916E-04 0.491E-03
   -.514E+02 0.440E+02 0.589E+00   0.806E+02 -.568E+02 -.105E+01   -.292E+02 0.128E+02 0.458E+00   0.547E-04 0.413E-04 0.361E-03
   -.570E+02 0.233E+02 -.712E+01   0.874E+02 -.351E+02 0.706E+01   -.304E+02 0.118E+02 0.598E-01   0.205E-03 0.394E-03 -.527E-03
   -.518E+02 0.438E+02 0.176E+01   0.813E+02 -.565E+02 -.168E+01   -.295E+02 0.127E+02 -.829E-01   0.540E-04 0.831E-05 -.444E-04
   0.108E+02 0.666E+02 -.231E-01   -.705E+01 -.985E+02 0.122E+00   -.377E+01 0.319E+02 -.991E-01   0.360E-04 0.205E-03 0.126E-03
   -.293E+01 0.676E+02 -.679E+01   0.797E+01 -.999E+02 0.772E+01   -.504E+01 0.323E+02 -.922E+00   0.300E-04 0.682E-05 -.459E-03
   0.174E+02 0.701E+02 -.241E+01   -.142E+02 -.102E+03 0.330E+01   -.323E+01 0.317E+02 -.889E+00   -.552E-04 0.360E-04 0.505E-03
   -.964E+01 -.680E+02 -.141E+01   0.601E+01 0.999E+02 0.149E+01   0.363E+01 -.319E+02 -.817E-01   0.853E-04 0.198E-03 0.341E-03
   0.138E+02 -.560E+02 -.302E+01   -.210E+02 0.872E+02 0.277E+01   0.715E+01 -.312E+02 0.248E+00   -.145E-03 0.203E-04 -.339E-03
   -.963E+01 -.667E+02 0.318E+01   0.577E+01 0.986E+02 -.318E+01   0.385E+01 -.319E+02 -.597E-02   -.181E-04 0.564E-04 -.986E-06
   -.858E+02 0.132E+02 0.221E+01   0.114E+03 0.164E+01 -.286E+01   -.285E+02 -.148E+02 0.648E+00   -.232E-04 0.811E-04 0.106E-03
   -.798E+02 0.925E+01 0.156E+02   0.107E+03 0.631E+01 -.185E+02   -.277E+02 -.156E+02 0.287E+01   0.101E-03 0.196E-03 -.627E-03
   -.876E+02 0.137E+02 -.295E+01   0.116E+03 0.117E+01 0.310E+01   -.289E+02 -.148E+02 -.153E+00   -.573E-04 0.515E-04 0.357E-03
   0.844E+02 -.134E+02 0.241E+01   -.113E+03 -.144E+01 -.321E+01   0.285E+02 0.149E+02 0.802E+00   0.184E-03 0.240E-03 0.410E-03
   0.694E+02 0.783E+01 0.335E+01   -.959E+02 -.245E+02 -.399E+01   0.265E+02 0.167E+02 0.640E+00   -.902E-04 0.784E-04 0.259E-04
   0.853E+02 -.126E+02 0.664E+01   -.114E+03 -.224E+01 -.737E+01   0.283E+02 0.149E+02 0.729E+00   0.238E-04 0.661E-04 -.343E-04
   0.319E+02 -.811E+02 0.381E+01   -.589E+02 0.983E+02 -.465E+01   0.270E+02 -.172E+02 0.847E+00   0.135E-03 -.658E-04 0.953E-04
   0.398E+02 -.764E+02 0.725E+01   -.674E+02 0.931E+02 -.951E+01   0.276E+02 -.167E+02 0.225E+01   -.869E-04 0.169E-03 -.567E-03
   0.318E+02 -.851E+02 0.524E+01   -.591E+02 0.103E+03 -.596E+01   0.273E+02 -.177E+02 0.725E+00   0.206E-03 -.101E-03 0.269E-03
   -.348E+02 0.828E+02 0.189E+01   0.620E+02 -.100E+03 -.250E+01   -.272E+02 0.176E+02 0.608E+00   0.119E-03 -.638E-04 0.289E-03
   -.558E+02 0.544E+02 -.169E+02   0.840E+02 -.681E+02 0.184E+02   -.282E+02 0.136E+02 -.148E+01   0.131E-04 -.786E-04 0.111E-03
   -.317E+02 0.804E+02 0.305E+01   0.587E+02 -.977E+02 -.320E+01   -.270E+02 0.173E+02 0.150E+00   0.892E-05 -.149E-04 -.293E-04
   0.554E+02 0.674E+02 0.225E+01   -.568E+02 -.995E+02 -.305E+01   0.141E+01 0.321E+02 0.798E+00   0.197E-04 0.175E-03 0.126E-03
   0.575E+02 0.672E+02 0.105E+02   -.594E+02 -.991E+02 -.121E+02   0.190E+01 0.319E+02 0.155E+01   0.230E-03 0.695E-03 -.216E-03
   0.625E+02 0.678E+02 0.906E+01   -.646E+02 -.999E+02 -.103E+02   0.210E+01 0.321E+02 0.120E+01   -.527E-04 0.250E-03 0.120E-03
   -.546E+02 -.672E+02 0.326E+01   0.561E+02 0.992E+02 -.436E+01   -.144E+01 -.320E+02 0.111E+01   0.104E-03 0.149E-04 0.374E-03
   -.450E+02 -.647E+02 -.280E+02   0.457E+02 0.964E+02 0.338E+02   -.735E+00 -.317E+02 -.574E+01   0.200E-03 -.176E-03 0.431E-03
   -.533E+02 -.676E+02 0.202E+01   0.546E+02 0.996E+02 -.200E+01   -.136E+01 -.320E+02 -.997E-02   -.264E-05 0.132E-04 -.676E-05
   -.561E-01 0.136E+00 0.302E+02   0.317E-01 0.241E-02 -.631E+02   0.248E-01 -.138E+00 0.329E+02   0.195E-04 0.704E-04 0.281E-03
   -.157E+02 -.336E+02 0.268E+02   0.266E+02 0.577E+02 -.465E+02   -.109E+02 -.240E+02 0.197E+02   -.112E-02 -.230E-02 0.321E-02
   0.103E+00 0.216E+01 0.508E+02   -.475E+00 -.253E+01 -.833E+02   0.372E+00 0.371E+00 0.325E+02   -.302E-04 -.402E-04 0.787E-03
   0.144E-01 -.218E+01 0.235E+02   0.336E+00 0.310E+01 -.564E+02   -.349E+00 -.920E+00 0.329E+02   0.342E-04 0.378E-04 -.147E-03
   0.360E+02 0.819E+02 -.474E+02   -.478E+02 -.112E+03 0.636E+02   0.118E+02 0.300E+02 -.162E+02   -.902E-03 -.188E-02 -.283E-02
   0.417E-01 0.286E+00 0.305E+02   -.267E+00 -.487E+00 -.633E+02   0.225E+00 0.201E+00 0.328E+02   0.852E-05 0.239E-04 -.663E-04
   0.107E+03 0.458E+02 0.302E+01   -.105E+03 -.466E+02 -.301E+01   -.195E+01 0.807E+00 -.126E-01   -.677E-05 -.317E-04 0.185E-03
   0.111E+03 0.563E+02 0.108E+02   -.109E+03 -.559E+02 -.110E+02   -.251E+01 -.365E+00 0.184E+00   0.317E-03 0.614E-03 -.793E-03
   0.115E+03 0.363E+02 0.422E+02   -.113E+03 -.375E+02 -.406E+02   -.189E+01 0.127E+01 -.159E+01   0.208E-03 0.174E-03 0.115E-02
   -.105E+03 -.443E+02 -.386E+01   0.103E+03 0.451E+02 0.348E+01   0.190E+01 -.841E+00 0.373E+00   -.218E-04 -.632E-04 0.492E-03
   -.127E+03 -.687E+02 -.587E+01   0.123E+03 0.677E+02 0.678E+01   0.322E+01 0.987E+00 -.898E+00   0.351E-04 -.338E-03 -.124E-02
   -.107E+03 -.482E+02 0.115E+02   0.105E+03 0.489E+02 -.111E+02   0.201E+01 -.731E+00 -.452E+00   0.239E-05 -.542E-04 0.791E-05
   -.964E+02 0.703E+02 0.307E+01   0.961E+02 -.682E+02 -.306E+01   0.327E+00 -.210E+01 -.440E-02   -.148E-04 0.563E-04 0.193E-03
   -.998E+02 0.656E+02 -.447E+00   0.988E+02 -.636E+02 -.357E+00   0.957E+00 -.202E+01 0.807E+00   -.149E-03 -.488E-03 -.464E-03
   -.103E+03 0.726E+02 0.287E+02   0.103E+03 -.706E+02 -.278E+02   0.251E-01 -.202E+01 -.953E+00   -.207E-03 0.532E-04 0.712E-03
   0.936E+02 -.748E+02 -.342E+01   -.933E+02 0.727E+02 0.302E+01   -.282E+00 0.215E+01 0.402E+00   -.905E-04 0.818E-04 0.338E-03
   0.108E+03 -.430E+02 -.163E+02   -.106E+03 0.411E+02 0.163E+02   -.213E+01 0.195E+01 -.461E-01   0.733E-03 -.120E-03 -.740E-03
   0.929E+02 -.691E+02 0.122E+02   -.925E+02 0.670E+02 -.117E+02   -.345E+00 0.208E+01 -.451E+00   0.169E-04 0.544E-04 -.470E-04
   -.106E+02 -.118E+03 0.392E+01   0.894E+01 0.116E+03 -.390E+01   0.161E+01 0.132E+01 -.212E-01   -.623E-04 -.957E-05 0.215E-03
   0.137E+02 -.116E+03 -.733E+01   -.142E+02 0.114E+03 0.646E+01   0.587E+00 0.205E+01 0.874E+00   -.520E-03 -.335E-03 -.334E-03
   -.140E+02 -.125E+03 0.312E+02   0.122E+02 0.123E+03 -.305E+02   0.182E+01 0.120E+01 -.776E+00   0.673E-04 -.228E-03 0.726E-03
   0.107E+02 0.118E+03 -.564E+01   -.908E+01 -.116E+03 0.521E+01   -.166E+01 -.138E+01 0.429E+00   -.192E-04 -.225E-04 0.254E-03
   -.537E+02 0.106E+03 -.999E+01   0.526E+02 -.103E+03 0.104E+02   0.104E+01 -.255E+01 -.383E+00   -.790E-03 0.419E-03 -.684E-03
   0.119E+02 0.116E+03 0.121E+02   -.103E+02 -.114E+03 -.116E+02   -.160E+01 -.138E+01 -.488E+00   -.149E-04 0.221E-04 -.197E-04
   -.724E+01 0.281E+01 -.588E+02   0.730E+01 -.282E+01 0.585E+02   -.562E-01 0.144E-01 0.324E+00   0.573E-04 -.917E-04 -.405E-04
   0.252E+01 0.178E+02 -.437E+02   -.224E+01 -.178E+02 0.443E+02   -.285E+00 -.331E-01 -.514E+00   0.622E-04 0.459E-05 0.239E-03
   0.219E+00 0.216E+01 -.485E+02   -.177E+00 -.211E+01 0.488E+02   -.422E-01 -.459E-01 -.308E+00   0.737E-05 -.744E-04 -.572E-04
   0.109E+02 0.519E+01 0.437E+02   -.108E+02 -.499E+01 -.443E+02   -.132E+00 -.202E+00 0.616E+00   0.870E-04 -.821E-04 -.148E-03
   0.938E+01 -.129E+02 0.551E+02   -.961E+01 0.128E+02 -.544E+02   0.232E+00 0.636E-01 -.771E+00   0.125E-05 0.384E-04 0.188E-03
   0.923E+00 -.334E+00 0.554E+02   -.887E+00 0.316E+00 -.554E+02   -.360E-01 0.185E-01 -.147E-01   0.588E-05 -.674E-04 -.437E-04
   0.280E+01 -.557E+00 -.620E+02   -.274E+01 0.524E+00 0.617E+02   -.642E-01 0.342E-01 0.293E+00   -.339E-04 -.119E-03 0.477E-03
   0.639E+01 -.170E+02 -.591E+02   -.683E+01 0.169E+02 0.587E+02   0.441E+00 0.151E+00 0.404E+00   0.601E-05 0.969E-04 -.777E-03
   0.215E+01 0.354E+01 -.315E+02   -.204E+01 -.343E+01 0.326E+02   -.115E+00 -.108E+00 -.104E+01   0.111E-04 -.536E-04 0.339E-03
   -.511E+01 0.193E+01 0.438E+02   0.505E+01 -.192E+01 -.444E+02   0.649E-01 -.614E-02 0.522E+00   0.306E-04 -.162E-03 0.415E-03
   -.121E+02 -.110E+02 0.257E+02   0.118E+02 0.105E+02 -.269E+02   0.225E+00 0.515E+00 0.114E+01   0.879E-04 -.242E-04 -.104E-02
   0.275E+01 0.299E+01 0.737E+02   -.265E+01 -.292E+01 -.731E+02   -.102E+00 -.692E-01 -.655E+00   0.768E-06 -.463E-04 0.297E-03
   0.101E+02 0.413E+02 0.102E+01   -.111E+02 -.406E+02 -.904E+00   0.997E+00 -.745E+00 -.117E+00   0.315E-04 0.125E-03 0.112E-03
   0.715E+01 0.376E+02 0.511E+01   -.829E+01 -.372E+02 -.504E+01   0.113E+01 -.449E+00 -.612E-01   0.687E-04 0.869E-04 -.351E-03
   0.114E+02 0.433E+02 -.747E+00   -.124E+02 -.424E+02 0.124E+01   0.100E+01 -.934E+00 -.491E+00   0.309E-04 0.808E-04 0.368E-03
   -.870E+01 -.417E+02 0.155E+01   0.973E+01 0.408E+02 -.164E+01   -.103E+01 0.824E+00 0.984E-01   0.809E-04 0.170E-03 0.262E-03
   -.149E+02 -.308E+02 -.112E+01   0.166E+02 0.298E+02 0.116E+01   -.179E+01 0.100E+01 -.364E-01   -.162E-03 0.564E-04 -.264E-03
   -.866E+01 -.415E+02 0.346E+01   0.973E+01 0.407E+02 -.315E+01   -.106E+01 0.771E+00 -.308E+00   -.123E-04 0.842E-04 0.238E-04
   -.411E+02 -.130E+02 0.148E+01   0.410E+02 0.117E+02 -.137E+01   0.148E+00 0.129E+01 -.103E+00   0.131E-04 -.139E-05 0.113E-03
   -.439E+02 -.810E+01 0.528E+01   0.439E+02 0.718E+01 -.543E+01   0.646E-01 0.924E+00 0.154E+00   -.168E-03 0.150E-03 -.333E-03
   -.463E+02 -.174E+02 0.102E+01   0.458E+02 0.160E+02 -.379E+00   0.539E+00 0.144E+01 -.639E+00   -.608E-04 0.237E-04 0.326E-03
   0.422E+02 0.141E+02 0.323E+01   -.418E+02 -.129E+02 -.341E+01   -.328E+00 -.127E+01 0.177E+00   0.302E-04 0.134E-06 0.197E-03
   0.461E+02 -.140E+01 -.594E+01   -.462E+02 0.346E+01 0.574E+01   0.724E-01 -.206E+01 0.201E+00   -.490E-04 -.152E-03 -.257E-03
   0.403E+02 0.121E+02 0.315E+01   -.401E+02 -.108E+02 -.284E+01   -.138E+00 -.128E+01 -.306E+00   -.140E-04 -.281E-04 0.182E-04
   0.315E+02 -.287E+02 0.368E+00   -.304E+02 0.292E+02 -.247E+00   -.114E+01 -.506E+00 -.120E+00   0.439E-04 0.297E-04 0.131E-03
   0.258E+02 -.261E+02 -.134E+01   -.252E+02 0.267E+02 0.587E+00   -.602E+00 -.667E+00 0.757E+00   0.202E-03 0.417E-03 -.275E-03
   0.327E+02 -.290E+02 0.457E+01   -.316E+02 0.294E+02 -.393E+01   -.112E+01 -.411E+00 -.636E+00   0.521E-05 -.422E-04 0.320E-03
   -.311E+02 0.277E+02 -.478E+00   0.298E+02 -.283E+02 0.349E+00   0.123E+01 0.546E+00 0.131E+00   0.829E-04 0.212E-04 0.276E-03
   -.179E+02 0.173E+02 -.152E+02   0.177E+02 -.176E+02 0.134E+02   0.263E+00 0.235E+00 0.175E+01   0.446E-03 0.380E-03 -.496E-03
   -.308E+02 0.295E+02 0.315E+01   0.296E+02 -.300E+02 -.275E+01   0.116E+01 0.507E+00 -.405E+00   0.420E-04 -.115E-04 -.941E-05
   0.777E+00 0.925E+00 -.773E+02   -.861E+00 -.113E+01 0.851E+02   0.845E-01 0.207E+00 -.783E+01   -.827E-05 -.198E-04 -.534E-04
   -.103E+02 -.165E+02 -.355E+02   0.122E+02 0.212E+02 0.389E+02   -.190E+01 -.474E+01 -.340E+01   0.356E-05 -.127E-04 -.981E-04
   -.274E+00 -.255E+00 -.754E+02   0.319E+00 0.300E+00 0.833E+02   -.441E-01 -.436E-01 -.785E+01   0.320E-06 0.284E-05 -.417E-05
   0.136E-01 0.356E+00 -.751E+02   -.132E-01 -.389E+00 0.830E+02   0.121E-03 0.335E-01 -.786E+01   0.394E-07 0.389E-05 0.591E-04
   -.164E+01 -.746E+01 0.580E+02   0.199E+01 0.862E+01 -.652E+02   -.362E+00 -.119E+01 0.721E+01   -.783E-04 -.187E-03 -.111E-03
   -.563E+00 -.141E+00 -.713E+02   0.630E+00 0.191E+00 0.792E+02   -.672E-01 -.499E-01 -.787E+01   0.688E-06 0.110E-05 0.732E-04
   0.190E+02 0.399E+02 -.438E+02   -.216E+02 -.457E+02 0.483E+02   0.258E+01 0.576E+01 -.458E+01   -.574E-04 -.135E-03 0.796E-04
 -----------------------------------------------------------------------------------------------
   -.171E+01 -.303E+01 -.100E+03   -.181E-12 -.604E-12 0.448E-12   0.171E+01 0.302E+01 0.100E+03   0.133E-02 0.374E-02 0.278E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84428      0.67925      0.43174         0.000190      0.000848      0.000239
      2.73703      0.59920      7.40050        -0.005407     -0.001240      0.002652
      2.89826      0.69475     14.24408        -0.000441     -0.000123      0.000427
      1.86529      7.53429      6.39147         0.002062      0.002387      0.000531
      2.00196      7.57900     13.29158        -0.001325      0.001074     -0.000129
      1.87175      7.54786     20.21823        -0.000489      0.000545      0.000534
      7.54582      2.10744      0.43562         0.000819      0.000368      0.000363
      7.60663      2.08556      7.37345         0.004646     -0.000743      0.002505
      7.48690      2.11558     14.26582         0.000277     -0.000880      0.000244
     -2.66048      6.11521      6.37133         0.001029      0.001393     -0.001045
     -2.84778      6.21958     13.26511        -0.000477     -0.000052     -0.001021
     -2.70542      6.12941     20.21251         0.000567      0.000260      0.000345
      3.94331      5.46777      0.43875         0.000340      0.001202      0.000471
      3.96551      5.54376      7.38519         0.002547      0.003860     -0.000402
      3.95438      5.45996     14.27967         0.000660      0.003003      0.002374
      0.82178      2.87214      6.41116         0.001555      0.000969      0.002316
      0.77573      2.46007     13.10345         0.000148     -0.009425     -0.009795
      0.82344      2.84116     20.20212         0.000265     -0.000755     -0.000587
      1.94119      7.59017      3.89277         0.000051      0.001626      0.000818
      2.01309      7.57072     10.80049        -0.006738     -0.002350     -0.000313
      1.94375      7.58439     17.71944         0.000582      0.000799      0.000988
      2.90276      0.72017      2.93352         0.000645      0.001224      0.000646
      2.96316      0.74478      9.88477         0.002222      0.002101      0.001133
      2.87977      0.71913     16.75007        -0.000782      0.001690      0.000577
     -2.75295      6.14341      3.87526         0.002368      0.000416     -0.000444
     -2.76865      6.14559     10.78154         0.007249     -0.003643     -0.000787
     -2.74960      6.13811     17.71011        -0.000391     -0.000004      0.000664
      7.46660      2.14629      2.93590         0.000254      0.000797      0.000737
      7.37030      2.21792      9.85428        -0.002382      0.003230      0.001443
      7.48152      2.17935     16.76392        -0.000246      0.000245      0.000607
      0.82635      2.76768      3.90631         0.000461     -0.000095      0.002058
      0.84683      2.97329     10.67428         0.004659      0.013219     -0.005093
      0.82505      2.82575     17.69748         0.000702      0.000647     -0.000505
      3.95189      5.38231      2.94004         0.000675      0.000600      0.000823
      3.94147      5.41620      9.88975         0.000537      0.009083     -0.001505
      3.94156      5.33368     16.77733        -0.000028     -0.003468      0.002320
     -0.84316      4.01816      1.68315         0.000411      0.000325      0.000595
     -0.89188      4.06578      8.59867        -0.001830      0.002559      0.000889
     -0.82524      4.00768     15.45191         0.001255     -0.001579     -0.000741
      5.61808      4.25312      5.13656         0.000351      0.001300     -0.000413
      5.69446      4.17582     12.05046        -0.001480      0.000932     -0.000703
      5.62466      4.24138     18.96810        -0.000104     -0.000054      0.000900
      1.70855      5.51706      1.68891         0.000752      0.000663      0.000856
      1.71740      5.55121      8.60939         0.001529      0.003496     -0.001104
      1.71185      5.54356     15.51559         0.000572      0.001798      0.001618
      3.05820      2.72302      5.15262         0.000849      0.000116      0.001098
      3.06284      2.68874     11.99854         0.002249      0.001623     -0.002194
      3.06311      2.74284     18.94860         0.000637      0.000235      0.000030
     -0.86032      6.98812      1.68124         0.000654      0.001474      0.000396
     -0.85019      6.97839      8.63686         0.000477      0.002163      0.000083
     -0.86394      6.99312     15.51254        -0.001213      0.000964      0.001998
      5.64744      1.28044      5.14709         0.001093      0.002484      0.001194
      5.65875      1.25319     12.03797        -0.000459      0.001112     -0.000170
      5.63926      1.27868     18.95510        -0.000037      0.001022      0.000197
      5.02687      1.02726      1.64302         0.000656      0.001270      0.000195
      4.99704      1.03264      8.47604        -0.001291      0.002196     -0.004050
      5.04074      1.02893     15.50199        -0.000154      0.000493      0.000427
     -0.25203      7.24409      5.09511         0.001086      0.002008      0.002043
     -0.14269      7.18709     12.03911        -0.003597      0.001330      0.003583
     -0.24702      7.23813     18.91459         0.000177      0.000510     -0.000178
      6.14861      3.83109      1.63410         0.000361      0.000826      0.000020
      6.11934      3.84161      8.45519        -0.000105      0.001043     -0.003037
      6.15088      3.86638     15.46216         0.000616      0.000643     -0.000891
     -1.36955      4.41113      5.08515         0.000810      0.000486      0.000807
     -1.35122      4.54313     12.11144         0.000361     -0.003121      0.004409
     -1.36938      4.43092     18.93993         0.000039      0.000280      0.000286
      3.15183      3.39688      1.64044         0.000344      0.000614      0.000257
      3.15985      3.43522      8.53920         0.001762      0.003730      0.002181
      3.10478      3.39061     15.42365        -0.001666      0.000301     -0.003097
      1.62130      4.84923      5.09935         0.000757      0.000371      0.000985
      1.60383      4.75409     12.26087         0.000777     -0.000833      0.009289
      1.61581      4.86222     18.94232        -0.000093      0.000012      0.000759
      4.77574      8.26480      1.91139         0.000478      0.000797      0.000722
      4.73957      8.23059      9.05926        -0.003885     -0.006691      0.026892
      4.76741      8.26562     15.85381        -0.000422     -0.000365      0.001722
      4.77611      8.25337      5.36858         0.000933      0.000815     -0.000547
      0.08939      0.26049     11.87626        -0.005952     -0.011173     -0.012499
      4.77650      8.26434     19.16305         0.000039      0.000057      0.000239
      1.19314      2.06342      1.66181         0.000049      0.001008      0.000275
      1.18434      2.03691      8.55645        -0.000185      0.000146      0.004057
      1.17283      2.02226     15.52476        -0.001481     -0.000727     -0.003199
      3.57518      6.19123      5.10188         0.000341      0.001423     -0.000055
      3.55908      6.11856     12.11706         0.000310      0.003444      0.003582
      3.57407      6.19023     18.96629        -0.000039      0.000185      0.000083
      2.38430      8.26730      1.66223         0.000402      0.000658      0.000095
      7.10830      0.01944      8.52926        -0.002627      0.002448      0.003068
      7.18810      0.01069     15.54460        -0.000208     -0.000251      0.000119
     -2.38939      8.26396      5.09192         0.000717      0.001149     -0.000065
     -2.15771      8.24475     12.04818        -0.004997     -0.000016      0.000450
     -2.37776      8.26706     18.96003         0.000041      0.000630     -0.000175
      5.96821      6.19354      1.65776         0.000553      0.000862     -0.000172
     -3.46862      6.18630      8.50946         0.008604      0.000258      0.001305
      5.94191      6.22285     15.53655         0.000051      0.000462     -0.000036
      8.35606      2.05101      5.09487         0.000376      0.000664      0.000559
      7.97127      2.28122     12.04581         0.003879     -0.004393      0.000671
      8.35327      2.06983     18.96285         0.000169      0.000184     -0.000350
      0.00961      5.51306      6.83376         0.001715      0.000875      0.001164
      0.01136      5.57719     13.84972        -0.001369      0.002130      0.001793
      0.00165      5.51870     20.69378         0.000227      0.000974      0.000139
      4.75696      2.77685      6.78678        -0.000514      0.003896     -0.000253
      4.74248      2.73372     13.78942         0.000300     -0.000096     -0.000922
      4.77155      2.74786     20.66599         0.000161      0.000484     -0.000159
      4.77751      2.75134      3.38215         0.000712      0.000899     -0.000147
      4.75362      2.74680     10.25205         0.001682     -0.000397      0.000957
      4.77596      2.77966     17.25725        -0.000500      0.001271     -0.000500
     -0.00422      5.51033      3.36846         0.000326      0.001584      0.000546
      0.04710      5.44065     10.29801         0.001217      0.000664      0.002833
     -0.00329      5.49378     17.24256         0.000260     -0.000470      0.000258
      3.67401      0.24612      1.67197         0.000571      0.000036      0.000066
      3.66101      0.23107      8.59224        -0.000452     -0.000355      0.000313
      3.68573      0.25422     15.51485        -0.000558     -0.000264      0.000442
      1.10319      8.02005      5.12558         0.001220      0.000867      0.001157
      1.19097      8.00273     12.04072        -0.002377     -0.001015      0.000872
      1.10553      8.02004     18.95495         0.000285     -0.000454     -0.000024
      7.50011      3.04769      1.67155         0.001214      0.001224      0.000270
      7.47499      3.07472      8.55911         0.001797      0.002887      0.000885
      7.49029      3.06846     15.49884         0.001041      0.000099     -0.000883
     -2.71214      5.20661      5.11043         0.001914      0.001708     -0.000109
     -2.74485      5.26234     12.05170         0.001920     -0.000579      0.000389
     -2.72140      5.21402     18.96116         0.000754      0.001008      0.000224
      3.15407      4.95899      1.67663        -0.000565      0.000942      0.000295
      3.16508      4.99838      8.59596         0.000522      0.005074      0.001229
      3.14231      4.94982     15.50792        -0.001286      0.000689      0.000152
      1.61296      3.28713      5.13811        -0.000407      0.000539      0.001601
      1.60671      3.21703     12.00117         0.000371      0.002132     -0.001991
      1.61662      3.29946     18.95168        -0.000751      0.000080     -0.000581
      4.76567      8.22757      6.34618         0.000955      0.000472     -0.000777
      0.41049      1.08304     12.40775        -0.001357     -0.007165     -0.025248
     -4.76988      8.26992     20.14190         0.000223      0.000575     -0.000056
      4.77585      8.26061      2.88965         0.000464      0.000846      0.000912
      0.14961      0.44998     10.89211        -0.014703     -0.037049     -0.020777
     -4.77593      8.27231     16.83341         0.000093      0.000446      0.001705
      4.41625      7.50590      9.63442        -0.015601     -0.037733     -0.015227
 -----------------------------------------------------------------------------------
    total drift:                                0.002667      0.000847     -0.003238


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.68645732 eV

  energy  without entropy=     -941.68645732  energy(sigma->0) =     -941.68645732
 
 d Force = 0.3168179E-03[ 0.315E-03, 0.319E-03]  d Energy = 0.3172627E-03-0.445E-06
 d Force = 0.3493815E-01[ 0.350E-01, 0.349E-01]  d Ewald  = 0.3493804E-01 0.108E-06


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.48063     -4.09810     -0.07531
     -4.09810    -51.12394      0.21085
     -0.07531      0.21085    -49.73106
  FORCES: max atom, RMS     0.044950    0.007368
  FORCE total and by dimension    0.084973    0.037733
  Stress total and by dimension   86.434342   51.123938
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.348E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8689
 eigenvalue spectrum of G is  0.4009  2.6028  2.6028


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


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

 real space projection operators:
  total allocation   :      61454.25 KBytes
  max/ min on nodes  :       5758.67       4790.39

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.25: real time    8.30


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.57: real time    1.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.69

 eigenvalue-minimisations  :  4446
 total energy-change (2. order) :-0.4629549E-03  (-0.4003055E-01)
 number of electron     864.0000049 magnetization 
 augmentation part      122.8828202 magnetization 

 Broyden mixing:
  rms(total) = 0.12430E-01    rms(broyden)= 0.12343E-01
  rms(prec ) = 0.12686E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.54839347
  -Hartree energ DENC   =    -17324.11106042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96851965
  PAW double counting   =    101786.48554109  -101782.98423517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.56569277
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68692062 eV

  energy without entropy =     -941.68692062  energy(sigma->0) =     -941.68692062


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8265099E-03  (-0.9158524E-03)
 number of electron     864.0000049 magnetization 
 augmentation part      122.8827378 magnetization 

 Broyden mixing:
  rms(total) = 0.65140E-02    rms(broyden)= 0.64938E-02
  rms(prec ) = 0.67970E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9700
  0.9700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.54839347
  -Hartree energ DENC   =    -17324.13137710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97026003
  PAW double counting   =    101787.70835987  -101784.20804892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.54694802
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68774713 eV

  energy without entropy =     -941.68774713  energy(sigma->0) =     -941.68774713


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4951
 total energy-change (2. order) : 0.6954078E-04  (-0.2669110E-04)
 number of electron     864.0000049 magnetization 
 augmentation part      122.8828619 magnetization 

 Broyden mixing:
  rms(total) = 0.40214E-02    rms(broyden)= 0.40188E-02
  rms(prec ) = 0.42030E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6353
  1.0205  2.2501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.54839347
  -Hartree energ DENC   =    -17324.11091642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96929528
  PAW double counting   =    101787.79438498  -101784.29540796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.56504048
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68767759 eV

  energy without entropy =     -941.68767759  energy(sigma->0) =     -941.68767759


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4131
 total energy-change (2. order) : 0.1207554E-04  (-0.1964099E-04)
 number of electron     864.0000049 magnetization 
 augmentation part      122.8830698 magnetization 

 Broyden mixing:
  rms(total) = 0.11218E-02    rms(broyden)= 0.11199E-02
  rms(prec ) = 0.11913E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4212
  2.2529  1.0054  1.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.54839347
  -Hartree energ DENC   =    -17324.09066469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96870447
  PAW double counting   =    101787.87472309  -101784.37815809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.58227729
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68766551 eV

  energy without entropy =     -941.68766551  energy(sigma->0) =     -941.68766551


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.94: real time    0.94
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  4988
 total energy-change (2. order) : 0.4815913E-05  (-0.1185690E-05)
 number of electron     864.0000049 magnetization 
 augmentation part      122.8830370 magnetization 

 Broyden mixing:
  rms(total) = 0.45032E-03    rms(broyden)= 0.45004E-03
  rms(prec ) = 0.47718E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3986
  2.3265  1.1704  1.1704  0.9271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.54839347
  -Hartree energ DENC   =    -17324.09646024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96917208
  PAW double counting   =    101787.95057287  -101784.45424404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.57670836
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68766070 eV

  energy without entropy =     -941.68766070  energy(sigma->0) =     -941.68766070


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.65: real time    0.65
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    1.01

 eigenvalue-minimisations  :  3247
 total energy-change (2. order) : 0.9124051E-08  (-0.3383997E-06)
 number of electron     864.0000049 magnetization 
 augmentation part      122.8830370 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.54839347
  -Hartree energ DENC   =    -17324.09813152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96934741
  PAW double counting   =    101788.01448260  -101784.51826414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.57510205
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68766069 eV

  energy without entropy =     -941.68766069  energy(sigma->0) =     -941.68766069


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




 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 -71.2468       2 -71.6122       3 -71.5909       4 -71.3727       5 -71.8040
       6 -71.2424       7 -71.2374       8 -71.6063       9 -71.6179      10 -71.4036
      11 -71.7640      12 -71.2557      13 -71.2487      14 -71.5143      15 -71.6002
      16 -71.3692      17 -72.1135      18 -71.2434      19 -71.3286      20 -71.8149
      21 -71.3103      22 -71.2303      23 -71.6373      24 -71.4590      25 -71.3376
      26 -71.7363      27 -71.3202      28 -71.2237      29 -71.6956      30 -71.4383
      31 -71.3294      32 -71.7720      33 -71.3285      34 -71.2315      35 -71.6961
      36 -71.4549      37 -71.4624      38 -71.8076      39 -71.7842      40 -71.6010
      41 -72.0604      42 -71.5197      43 -71.4673      44 -71.7541      45 -71.7521
      46 -71.6065      47 -71.9925      48 -71.5181      49 -71.4658      50 -71.8040
      51 -71.7809      52 -71.5818      53 -72.1217      54 -71.5047      55 -71.4418
      56 -71.8468      57 -71.7176      58 -71.5553      59 -72.1389      60 -71.4894
      61 -71.4384      62 -71.8088      63 -71.7024      64 -71.5506      65 -72.0745
      66 -71.4988      67 -71.4466      68 -71.7664      69 -71.7437      70 -71.5660
      71 -72.0756      72 -71.4948      73 -70.9190      74 -71.4932      75 -71.0971
      76 -71.0696      77 -73.5534      78 -70.9757      79 -44.3394      80 -44.8738
      81 -44.6880      82 -44.4457      83 -45.2732      84 -44.3778      85 -44.3132
      86 -44.7314      87 -44.5317      88 -44.4546      89 -44.9558      90 -44.3800
      91 -44.3152      92 -44.7956      93 -44.5395      94 -44.4388      95 -45.0912
      96 -44.3695      97 -44.8607      98 -44.9286      99 -44.6431     100 -44.7123
     101 -45.0396     102 -44.5671     103 -44.7034     104 -45.0851     105 -44.8066
     106 -44.6068     107 -45.0433     108 -44.7306     109 -86.2808     110 -86.6550
     111 -86.5630     112 -86.3929     113 -86.8911     114 -86.3231     115 -86.2772
     116 -86.6547     117 -86.5671     118 -86.4072     119 -86.8322     120 -86.3330
     121 -86.2835     122 -86.6268     123 -86.5699     124 -86.4053     125 -86.9269
     126 -86.3329     127 -35.8177     128 -36.6227     129 -35.6923     130 -35.6480
     131 -36.7645     132 -35.7270     133 -36.3181
 
 
 
 E-fermi :   2.2843     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3878      2.00000
      2     -36.2360      2.00000
      3     -36.1957      2.00000
      4     -36.1588      2.00000
      5     -36.1550      2.00000
      6     -36.0963      2.00000
      7     -36.0604      2.00000
      8     -35.9888      2.00000
      9     -35.9686      2.00000
     10     -35.9195      2.00000
     11     -35.9167      2.00000
     12     -35.8589      2.00000
     13     -35.8487      2.00000
     14     -35.8442      2.00000
     15     -35.8111      2.00000
     16     -35.8083      2.00000
     17     -35.7566      2.00000
     18     -35.7243      2.00000
     19     -35.6863      2.00000
     20     -35.6657      2.00000
     21     -35.6581      2.00000
     22     -35.5785      2.00000
     23     -35.5697      2.00000
     24     -35.5629      2.00000
     25     -35.5050      2.00000
     26     -35.5021      2.00000
     27     -35.4943      2.00000
     28     -35.4624      2.00000
     29     -35.4406      2.00000
     30     -35.4377      2.00000
     31     -18.6419      2.00000
     32     -18.6042      2.00000
     33     -18.5578      2.00000
     34     -18.3950      2.00000
     35     -18.3485      2.00000
     36     -18.3054      2.00000
     37     -18.2819      2.00000
     38     -18.2680      2.00000
     39     -18.2399      2.00000
     40     -18.2059      2.00000
     41     -18.1271      2.00000
     42     -18.0770      2.00000
     43     -18.0693      2.00000
     44     -18.0667      2.00000
     45     -18.0135      2.00000
     46     -18.0061      2.00000
     47     -17.9773      2.00000
     48     -17.8957      2.00000
     49     -17.8933      2.00000
     50     -17.6786      2.00000
     51     -17.5779      2.00000
     52     -17.5298      2.00000
     53     -17.5221      2.00000
     54     -17.4757      2.00000
     55     -17.4358      2.00000
     56     -17.4201      2.00000
     57     -17.3945      2.00000
     58     -17.3573      2.00000
     59     -17.3431      2.00000
     60     -17.3232      2.00000
     61     -17.3022      2.00000
     62     -17.2884      2.00000
     63     -17.2840      2.00000
     64     -17.2607      2.00000
     65     -17.2411      2.00000
     66     -17.2251      2.00000
     67     -17.1972      2.00000
     68     -17.1805      2.00000
     69     -17.1672      2.00000
     70     -17.1602      2.00000
     71     -17.1497      2.00000
     72     -17.1386      2.00000
     73     -17.1281      2.00000
     74     -17.1233      2.00000
     75     -17.0970      2.00000
     76     -17.0940      2.00000
     77     -17.0883      2.00000
     78     -17.0716      2.00000
     79     -17.0584      2.00000
     80     -17.0545      2.00000
     81     -17.0516      2.00000
     82     -17.0392      2.00000
     83     -17.0255      2.00000
     84     -17.0051      2.00000
     85     -16.9940      2.00000
     86     -16.9885      2.00000
     87     -16.9786      2.00000
     88     -16.9662      2.00000
     89     -16.9594      2.00000
     90     -16.9564      2.00000
     91     -16.9511      2.00000
     92     -16.9467      2.00000
     93     -16.9392      2.00000
     94     -16.9199      2.00000
     95     -16.9021      2.00000
     96     -16.8977      2.00000
     97     -16.8785      2.00000
     98     -16.8734      2.00000
     99     -16.8691      2.00000
    100     -16.8575      2.00000
    101     -16.8421      2.00000
    102     -16.8366      2.00000
    103     -16.8230      2.00000
    104     -16.8214      2.00000
    105     -16.8140      2.00000
    106     -16.8039      2.00000
    107     -16.7925      2.00000
    108     -16.7813      2.00000
    109     -16.7763      2.00000
    110     -16.7574      2.00000
    111     -16.7493      2.00000
    112     -16.7377      2.00000
    113     -16.7119      2.00000
    114     -16.7084      2.00000
    115     -16.7050      2.00000
    116     -16.7022      2.00000
    117     -16.6884      2.00000
    118     -16.6866      2.00000
    119     -16.6730      2.00000
    120     -16.6612      2.00000
    121     -16.6468      2.00000
    122     -16.6345      2.00000
    123     -16.6073      2.00000
    124     -16.6024      2.00000
    125     -16.6003      2.00000
    126     -16.5849      2.00000
    127     -16.5737      2.00000
    128     -16.5707      2.00000
    129     -16.5530      2.00000
    130     -16.5517      2.00000
    131     -16.5403      2.00000
    132     -16.4922      2.00000
    133     -16.4903      2.00000
    134     -16.4625      2.00000
    135     -16.4304      2.00000
    136     -16.4292      2.00000
    137     -16.4093      2.00000
    138     -16.3602      2.00000
    139     -16.3529      2.00000
    140     -15.7657      2.00000
    141     -15.6996      2.00000
    142     -15.6869      2.00000
    143     -15.6612      2.00000
    144     -15.5680      2.00000
    145     -15.5196      2.00000
    146     -15.4718      2.00000
    147     -15.4615      2.00000
    148     -15.4472      2.00000
    149     -15.4334      2.00000
    150     -15.4002      2.00000
    151     -15.3795      2.00000
    152     -15.3567      2.00000
    153     -15.3500      2.00000
    154     -15.3462      2.00000
    155     -15.3258      2.00000
    156     -15.3209      2.00000
    157     -15.2894      2.00000
    158     -15.2619      2.00000
    159     -15.2586      2.00000
    160     -15.2281      2.00000
    161     -15.2063      2.00000
    162     -15.1935      2.00000
    163     -15.1865      2.00000
    164     -15.1782      2.00000
    165     -15.1765      2.00000
    166     -15.1677      2.00000
    167     -15.1457      2.00000
    168     -15.1359      2.00000
    169     -15.1284      2.00000
    170     -15.1213      2.00000
    171     -15.1015      2.00000
    172     -15.0969      2.00000
    173     -15.0723      2.00000
    174     -15.0693      2.00000
    175     -15.0679      2.00000
    176     -15.0122      2.00000
    177     -14.9989      2.00000
    178     -14.9973      2.00000
    179     -14.9754      2.00000
    180     -14.9695      2.00000
    181     -14.9672      2.00000
    182     -14.9398      2.00000
    183     -14.9383      2.00000
    184     -14.9338      2.00000
    185     -14.9299      2.00000
    186     -14.9016      2.00000
    187     -14.8726      2.00000
    188     -14.8675      2.00000
    189     -14.8413      2.00000
    190     -14.8376      2.00000
    191     -14.8350      2.00000
    192     -14.7723      2.00000
    193     -14.7680      2.00000
    194     -14.7539      2.00000
    195     -14.6634      2.00000
    196     -14.6259      2.00000
    197     -14.5386      2.00000
    198     -14.4671      2.00000
    199      -6.2739      2.00000
    200      -5.4995      2.00000
    201      -5.2266      2.00000
    202      -5.1842      2.00000
    203      -5.1746      2.00000
    204      -5.1102      2.00000
    205      -5.0036      2.00000
    206      -4.9826      2.00000
    207      -4.9526      2.00000
    208      -4.9136      2.00000
    209      -4.9061      2.00000
    210      -4.8240      2.00000
    211      -4.7654      2.00000
    212      -4.7541      2.00000
    213      -4.6791      2.00000
    214      -4.6718      2.00000
    215      -4.6543      2.00000
    216      -4.6008      2.00000
    217      -4.5991      2.00000
    218      -3.3921      2.00000
    219      -3.3227      2.00000
    220      -3.3149      2.00000
    221      -3.2018      2.00000
    222      -3.1616      2.00000
    223      -3.0990      2.00000
    224      -3.0811      2.00000
    225      -3.0714      2.00000
    226      -3.0561      2.00000
    227      -2.9875      2.00000
    228      -2.9697      2.00000
    229      -2.9603      2.00000
    230      -2.9311      2.00000
    231      -2.9191      2.00000
    232      -2.9108      2.00000
    233      -2.8686      2.00000
    234      -2.8592      2.00000
    235      -2.8539      2.00000
    236      -2.8296      2.00000
    237      -2.8222      2.00000
    238      -2.7988      2.00000
    239      -2.7857      2.00000
    240      -2.7707      2.00000
    241      -2.7615      2.00000
    242      -2.7436      2.00000
    243      -2.7293      2.00000
    244      -2.7046      2.00000
    245      -2.6807      2.00000
    246      -2.6646      2.00000
    247      -2.6424      2.00000
    248      -2.6411      2.00000
    249      -2.6298      2.00000
    250      -2.6073      2.00000
    251      -2.6059      2.00000
    252      -2.5851      2.00000
    253      -2.5520      2.00000
    254      -2.5441      2.00000
    255      -2.5245      2.00000
    256      -2.5140      2.00000
    257      -2.4968      2.00000
    258      -2.4803      2.00000
    259      -2.4584      2.00000
    260      -2.4542      2.00000
    261      -2.4000      2.00000
    262      -2.3845      2.00000
    263      -2.3754      2.00000
    264      -2.3561      2.00000
    265      -2.3510      2.00000
    266      -2.3395      2.00000
    267      -2.3074      2.00000
    268      -2.2958      2.00000
    269      -2.2888      2.00000
    270      -2.2053      2.00000
    271      -2.2016      2.00000
    272      -2.1979      2.00000
    273      -2.1770      2.00000
    274      -2.1731      2.00000
    275      -2.1641      2.00000
    276      -1.9464      2.00000
    277      -1.6411      2.00000
    278      -1.3371      2.00000
    279      -1.3132      2.00000
    280      -1.2569      2.00000
    281      -1.0868      2.00000
    282      -1.0612      2.00000
    283      -1.0187      2.00000
    284      -0.9810      2.00000
    285      -0.9240      2.00000
    286      -0.9102      2.00000
    287      -0.8812      2.00000
    288      -0.8653      2.00000
    289      -0.8491      2.00000
    290      -0.8260      2.00000
    291      -0.7589      2.00000
    292      -0.7529      2.00000
    293      -0.7186      2.00000
    294      -0.7138      2.00000
    295      -0.6885      2.00000
    296      -0.6569      2.00000
    297      -0.6383      2.00000
    298      -0.6239      2.00000
    299      -0.6074      2.00000
    300      -0.5902      2.00000
    301      -0.5783      2.00000
    302      -0.5627      2.00000
    303      -0.5532      2.00000
    304      -0.5359      2.00000
    305      -0.5181      2.00000
    306      -0.5013      2.00000
    307      -0.4486      2.00000
    308      -0.4367      2.00000
    309      -0.4170      2.00000
    310      -0.4125      2.00000
    311      -0.4060      2.00000
    312      -0.3940      2.00000
    313      -0.3856      2.00000
    314      -0.3805      2.00000
    315      -0.3704      2.00000
    316      -0.3591      2.00000
    317      -0.3151      2.00000
    318      -0.3090      2.00000
    319      -0.2928      2.00000
    320      -0.2841      2.00000
    321      -0.2627      2.00000
    322      -0.2570      2.00000
    323      -0.2339      2.00000
    324      -0.2301      2.00000
    325      -0.1908      2.00000
    326      -0.1828      2.00000
    327      -0.1338      2.00000
    328      -0.1309      2.00000
    329      -0.1192      2.00000
    330      -0.1131      2.00000
    331      -0.1021      2.00000
    332      -0.0976      2.00000
    333      -0.0810      2.00000
    334      -0.0702      2.00000
    335      -0.0347      2.00000
    336      -0.0096      2.00000
    337      -0.0031      2.00000
    338       0.0153      2.00000
    339       0.0679      2.00000
    340       0.0774      2.00000
    341       0.1015      2.00000
    342       0.1437      2.00000
    343       0.1484      2.00000
    344       0.1538      2.00000
    345       0.1765      2.00000
    346       0.2078      2.00000
    347       0.2212      2.00000
    348       0.2256      2.00000
    349       0.2598      2.00000
    350       0.2637      2.00000
    351       0.2690      2.00000
    352       0.2785      2.00000
    353       0.2854      2.00000
    354       0.3080      2.00000
    355       0.3619      2.00000
    356       0.3679      2.00000
    357       0.3813      2.00000
    358       0.3907      2.00000
    359       0.4007      2.00000
    360       0.4317      2.00000
    361       0.4384      2.00000
    362       0.4441      2.00000
    363       0.5085      2.00000
    364       0.5122      2.00000
    365       0.5589      2.00000
    366       0.6364      2.00000
    367       0.6391      2.00000
    368       0.7420      2.00000
    369       0.7681      2.00000
    370       0.7974      2.00000
    371       0.8654      2.00000
    372       0.8883      2.00000
    373       0.9152      2.00000
    374       0.9741      2.00000
    375       0.9890      2.00000
    376       0.9999      2.00000
    377       1.0175      2.00000
    378       1.0279      2.00000
    379       1.0563      2.00000
    380       1.0648      2.00000
    381       1.0892      2.00000
    382       1.1046      2.00000
    383       1.1290      2.00000
    384       1.1534      2.00000
    385       1.1654      2.00000
    386       1.1712      2.00000
    387       1.1946      2.00000
    388       1.2022      2.00000
    389       1.2161      2.00000
    390       1.2314      2.00000
    391       1.2549      2.00000
    392       1.2697      2.00000
    393       1.2829      2.00000
    394       1.2931      2.00000
    395       1.3107      2.00000
    396       1.3225      2.00000
    397       1.3419      2.00000
    398       1.3599      2.00000
    399       1.3992      2.00000
    400       1.4199      2.00000
    401       1.4279      2.00000
    402       1.4468      2.00000
    403       1.4484      2.00000
    404       1.4674      2.00000
    405       1.4735      2.00000
    406       1.4777      2.00000
    407       1.4985      2.00000
    408       1.5128      2.00000
    409       1.5246      2.00000
    410       1.5604      2.00000
    411       1.5688      2.00000
    412       1.5753      2.00000
    413       1.5996      2.00000
    414       1.6095      2.00000
    415       1.6351      2.00000
    416       1.6427      2.00000
    417       1.6580      2.00000
    418       1.6885      2.00000
    419       1.7031      2.00000
    420       1.7284      2.00000
    421       1.7335      2.00000
    422       1.7646      2.00000
    423       1.7685      2.00000
    424       1.8205      2.00000
    425       1.8267      2.00000
    426       1.8521      2.00000
    427       1.9023      2.00000
    428       1.9031      2.00000
    429       1.9229      2.00000
    430       1.9781      2.00000
    431       1.9831      2.00000
    432       1.9973      2.00000
    433       7.0067      0.00000
    434       7.6777      0.00000
    435       7.7294      0.00000
    436       8.1074      0.00000
    437       8.1590      0.00000
    438       8.2559      0.00000
    439       8.3656      0.00000
    440       8.4133      0.00000
    441       8.4520      0.00000
    442       8.4877      0.00000
    443       8.5080      0.00000
    444       8.5337      0.00000
    445       8.5696      0.00000
    446       8.5870      0.00000
    447       8.6043      0.00000
    448       8.6284      0.00000
    449       8.6985      0.00000
    450       8.7004      0.00000
    451       8.7376      0.00000
    452       8.7561      0.00000
    453       8.7672      0.00000
    454       8.7915      0.00000
    455       8.8342      0.00000
    456       8.8488      0.00000
    457       8.8775      0.00000
    458       8.8913      0.00000
    459       8.9114      0.00000
    460       8.9285      0.00000
    461       8.9343      0.00000
    462       8.9403      0.00000
    463       8.9633      0.00000
    464       8.9710      0.00000
    465       8.9873      0.00000
    466       8.9940      0.00000
    467       9.0311      0.00000
    468       9.0554      0.00000
    469       9.0778      0.00000
    470       9.1087      0.00000
    471       9.1337      0.00000
    472       9.1795      0.00000
    473       9.1888      0.00000
    474       9.2103      0.00000
    475       9.2205      0.00000
    476       9.2347      0.00000
    477       9.2358      0.00000
    478       9.2637      0.00000
    479       9.2663      0.00000
    480       9.2932      0.00000
    481       9.2964      0.00000
    482       9.3013      0.00000
    483       9.3144      0.00000
    484       9.3275      0.00000
    485       9.3553      0.00000
    486       9.3850      0.00000
    487       9.3939      0.00000
    488       9.4111      0.00000
    489       9.4351      0.00000
    490       9.4444      0.00000
    491       9.4626      0.00000
    492       9.4684      0.00000
    493       9.4805      0.00000
    494       9.4913      0.00000
    495       9.5060      0.00000
    496       9.5194      0.00000
    497       9.5282      0.00000
    498       9.5523      0.00000
    499       9.5611      0.00000
    500       9.5967      0.00000
    501       9.6089      0.00000
    502       9.6184      0.00000
    503       9.6283      0.00000
    504       9.6437      0.00000
    505       9.6526      0.00000
    506       9.6662      0.00000
    507       9.6777      0.00000
    508       9.6864      0.00000
    509       9.6894      0.00000
    510       9.7161      0.00000
    511       9.7284      0.00000
    512       9.7385      0.00000
    513       9.7633      0.00000
    514       9.7702      0.00000
    515       9.7871      0.00000
    516       9.8039      0.00000
    517       9.8177      0.00000
    518       9.8347      0.00000
    519       9.8558      0.00000
    520       9.8658      0.00000
    521       9.8830      0.00000
    522       9.9083      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3878      2.00000
      2     -36.2360      2.00000
      3     -36.1957      2.00000
      4     -36.1588      2.00000
      5     -36.1550      2.00000
      6     -36.0963      2.00000
      7     -36.0604      2.00000
      8     -35.9888      2.00000
      9     -35.9686      2.00000
     10     -35.9195      2.00000
     11     -35.9167      2.00000
     12     -35.8589      2.00000
     13     -35.8487      2.00000
     14     -35.8442      2.00000
     15     -35.8111      2.00000
     16     -35.8083      2.00000
     17     -35.7566      2.00000
     18     -35.7243      2.00000
     19     -35.6863      2.00000
     20     -35.6657      2.00000
     21     -35.6581      2.00000
     22     -35.5785      2.00000
     23     -35.5697      2.00000
     24     -35.5629      2.00000
     25     -35.5050      2.00000
     26     -35.5021      2.00000
     27     -35.4943      2.00000
     28     -35.4624      2.00000
     29     -35.4406      2.00000
     30     -35.4376      2.00000
     31     -18.6714      2.00000
     32     -18.6342      2.00000
     33     -18.5138      2.00000
     34     -18.4194      2.00000
     35     -18.3384      2.00000
     36     -18.3333      2.00000
     37     -18.2680      2.00000
     38     -18.2542      2.00000
     39     -18.2114      2.00000
     40     -18.1600      2.00000
     41     -18.1424      2.00000
     42     -18.0853      2.00000
     43     -18.0818      2.00000
     44     -18.0486      2.00000
     45     -18.0216      2.00000
     46     -18.0102      2.00000
     47     -17.9756      2.00000
     48     -17.9183      2.00000
     49     -17.8635      2.00000
     50     -17.6414      2.00000
     51     -17.6086      2.00000
     52     -17.5133      2.00000
     53     -17.5024      2.00000
     54     -17.4732      2.00000
     55     -17.4525      2.00000
     56     -17.4378      2.00000
     57     -17.3839      2.00000
     58     -17.3623      2.00000
     59     -17.3358      2.00000
     60     -17.3174      2.00000
     61     -17.3037      2.00000
     62     -17.2841      2.00000
     63     -17.2689      2.00000
     64     -17.2563      2.00000
     65     -17.2255      2.00000
     66     -17.2183      2.00000
     67     -17.2052      2.00000
     68     -17.1977      2.00000
     69     -17.1802      2.00000
     70     -17.1651      2.00000
     71     -17.1549      2.00000
     72     -17.1331      2.00000
     73     -17.1327      2.00000
     74     -17.1217      2.00000
     75     -17.1145      2.00000
     76     -17.1057      2.00000
     77     -17.0888      2.00000
     78     -17.0813      2.00000
     79     -17.0666      2.00000
     80     -17.0583      2.00000
     81     -17.0518      2.00000
     82     -17.0288      2.00000
     83     -17.0222      2.00000
     84     -17.0204      2.00000
     85     -17.0048      2.00000
     86     -16.9891      2.00000
     87     -16.9803      2.00000
     88     -16.9740      2.00000
     89     -16.9640      2.00000
     90     -16.9614      2.00000
     91     -16.9512      2.00000
     92     -16.9417      2.00000
     93     -16.9348      2.00000
     94     -16.9220      2.00000
     95     -16.9050      2.00000
     96     -16.8981      2.00000
     97     -16.8857      2.00000
     98     -16.8723      2.00000
     99     -16.8581      2.00000
    100     -16.8434      2.00000
    101     -16.8381      2.00000
    102     -16.8343      2.00000
    103     -16.8288      2.00000
    104     -16.8193      2.00000
    105     -16.8183      2.00000
    106     -16.8056      2.00000
    107     -16.7918      2.00000
    108     -16.7781      2.00000
    109     -16.7700      2.00000
    110     -16.7602      2.00000
    111     -16.7479      2.00000
    112     -16.7380      2.00000
    113     -16.7293      2.00000
    114     -16.7205      2.00000
    115     -16.7134      2.00000
    116     -16.7091      2.00000
    117     -16.6988      2.00000
    118     -16.6774      2.00000
    119     -16.6667      2.00000
    120     -16.6523      2.00000
    121     -16.6323      2.00000
    122     -16.6244      2.00000
    123     -16.6066      2.00000
    124     -16.6009      2.00000
    125     -16.5983      2.00000
    126     -16.5850      2.00000
    127     -16.5811      2.00000
    128     -16.5679      2.00000
    129     -16.5573      2.00000
    130     -16.5500      2.00000
    131     -16.5371      2.00000
    132     -16.5069      2.00000
    133     -16.4824      2.00000
    134     -16.4646      2.00000
    135     -16.4409      2.00000
    136     -16.4136      2.00000
    137     -16.3972      2.00000
    138     -16.3745      2.00000
    139     -16.3540      2.00000
    140     -15.7579      2.00000
    141     -15.7173      2.00000
    142     -15.6927      2.00000
    143     -15.6177      2.00000
    144     -15.5558      2.00000
    145     -15.5115      2.00000
    146     -15.4949      2.00000
    147     -15.4845      2.00000
    148     -15.4538      2.00000
    149     -15.4164      2.00000
    150     -15.4064      2.00000
    151     -15.3769      2.00000
    152     -15.3702      2.00000
    153     -15.3608      2.00000
    154     -15.3406      2.00000
    155     -15.3244      2.00000
    156     -15.3086      2.00000
    157     -15.2930      2.00000
    158     -15.2622      2.00000
    159     -15.2508      2.00000
    160     -15.2289      2.00000
    161     -15.2224      2.00000
    162     -15.2043      2.00000
    163     -15.1953      2.00000
    164     -15.1907      2.00000
    165     -15.1794      2.00000
    166     -15.1551      2.00000
    167     -15.1536      2.00000
    168     -15.1444      2.00000
    169     -15.1270      2.00000
    170     -15.1171      2.00000
    171     -15.0917      2.00000
    172     -15.0789      2.00000
    173     -15.0650      2.00000
    174     -15.0612      2.00000
    175     -15.0561      2.00000
    176     -15.0458      2.00000
    177     -15.0207      2.00000
    178     -15.0109      2.00000
    179     -15.0028      2.00000
    180     -14.9776      2.00000
    181     -14.9599      2.00000
    182     -14.9504      2.00000
    183     -14.9353      2.00000
    184     -14.9223      2.00000
    185     -14.9009      2.00000
    186     -14.8949      2.00000
    187     -14.8746      2.00000
    188     -14.8621      2.00000
    189     -14.8437      2.00000
    190     -14.8357      2.00000
    191     -14.8019      2.00000
    192     -14.7813      2.00000
    193     -14.7657      2.00000
    194     -14.7436      2.00000
    195     -14.6496      2.00000
    196     -14.6156      2.00000
    197     -14.5279      2.00000
    198     -14.4710      2.00000
    199      -6.2821      2.00000
    200      -5.3908      2.00000
    201      -5.2918      2.00000
    202      -5.2079      2.00000
    203      -5.1188      2.00000
    204      -5.0554      2.00000
    205      -5.0195      2.00000
    206      -4.9875      2.00000
    207      -4.9541      2.00000
    208      -4.9231      2.00000
    209      -4.9001      2.00000
    210      -4.8167      2.00000
    211      -4.8005      2.00000
    212      -4.7724      2.00000
    213      -4.7115      2.00000
    214      -4.6840      2.00000
    215      -4.6666      2.00000
    216      -4.6116      2.00000
    217      -4.5448      2.00000
    218      -3.5969      2.00000
    219      -3.4176      2.00000
    220      -3.3554      2.00000
    221      -3.2756      2.00000
    222      -3.1558      2.00000
    223      -3.1371      2.00000
    224      -3.1228      2.00000
    225      -3.1090      2.00000
    226      -3.0802      2.00000
    227      -3.0354      2.00000
    228      -3.0153      2.00000
    229      -2.9783      2.00000
    230      -2.9724      2.00000
    231      -2.9529      2.00000
    232      -2.9270      2.00000
    233      -2.9111      2.00000
    234      -2.8809      2.00000
    235      -2.8524      2.00000
    236      -2.8389      2.00000
    237      -2.8101      2.00000
    238      -2.7915      2.00000
    239      -2.7670      2.00000
    240      -2.7562      2.00000
    241      -2.7441      2.00000
    242      -2.7395      2.00000
    243      -2.7185      2.00000
    244      -2.7085      2.00000
    245      -2.6786      2.00000
    246      -2.6760      2.00000
    247      -2.6509      2.00000
    248      -2.6219      2.00000
    249      -2.6076      2.00000
    250      -2.6011      2.00000
    251      -2.5808      2.00000
    252      -2.5671      2.00000
    253      -2.5438      2.00000
    254      -2.5256      2.00000
    255      -2.5110      2.00000
    256      -2.5050      2.00000
    257      -2.4989      2.00000
    258      -2.4730      2.00000
    259      -2.4495      2.00000
    260      -2.4058      2.00000
    261      -2.3897      2.00000
    262      -2.3813      2.00000
    263      -2.3602      2.00000
    264      -2.3414      2.00000
    265      -2.3300      2.00000
    266      -2.2889      2.00000
    267      -2.2678      2.00000
    268      -2.2360      2.00000
    269      -2.2233      2.00000
    270      -2.2180      2.00000
    271      -2.1789      2.00000
    272      -2.1455      2.00000
    273      -2.1257      2.00000
    274      -2.0950      2.00000
    275      -2.0622      2.00000
    276      -1.9464      2.00000
    277      -1.6346      2.00000
    278      -1.3583      2.00000
    279      -1.2036      2.00000
    280      -1.0912      2.00000
    281      -1.0782      2.00000
    282      -1.0116      2.00000
    283      -0.9819      2.00000
    284      -0.9594      2.00000
    285      -0.9300      2.00000
    286      -0.8685      2.00000
    287      -0.8269      2.00000
    288      -0.8191      2.00000
    289      -0.8089      2.00000
    290      -0.7753      2.00000
    291      -0.7704      2.00000
    292      -0.7404      2.00000
    293      -0.7200      2.00000
    294      -0.7159      2.00000
    295      -0.6784      2.00000
    296      -0.6700      2.00000
    297      -0.6588      2.00000
    298      -0.6384      2.00000
    299      -0.6179      2.00000
    300      -0.6063      2.00000
    301      -0.5916      2.00000
    302      -0.5694      2.00000
    303      -0.5535      2.00000
    304      -0.5365      2.00000
    305      -0.5195      2.00000
    306      -0.4871      2.00000
    307      -0.4775      2.00000
    308      -0.4555      2.00000
    309      -0.4478      2.00000
    310      -0.4262      2.00000
    311      -0.3917      2.00000
    312      -0.3909      2.00000
    313      -0.3713      2.00000
    314      -0.3664      2.00000
    315      -0.3553      2.00000
    316      -0.3256      2.00000
    317      -0.3165      2.00000
    318      -0.3115      2.00000
    319      -0.3004      2.00000
    320      -0.2916      2.00000
    321      -0.2640      2.00000
    322      -0.2384      2.00000
    323      -0.2343      2.00000
    324      -0.2284      2.00000
    325      -0.2175      2.00000
    326      -0.2069      2.00000
    327      -0.1809      2.00000
    328      -0.1611      2.00000
    329      -0.1569      2.00000
    330      -0.1314      2.00000
    331      -0.1255      2.00000
    332      -0.1127      2.00000
    333      -0.0769      2.00000
    334      -0.0630      2.00000
    335      -0.0524      2.00000
    336      -0.0144      2.00000
    337      -0.0012      2.00000
    338       0.0070      2.00000
    339       0.0354      2.00000
    340       0.0379      2.00000
    341       0.0544      2.00000
    342       0.0818      2.00000
    343       0.0873      2.00000
    344       0.1179      2.00000
    345       0.1508      2.00000
    346       0.1597      2.00000
    347       0.1958      2.00000
    348       0.2112      2.00000
    349       0.2141      2.00000
    350       0.2322      2.00000
    351       0.2483      2.00000
    352       0.2766      2.00000
    353       0.2944      2.00000
    354       0.3243      2.00000
    355       0.3301      2.00000
    356       0.3721      2.00000
    357       0.4061      2.00000
    358       0.4149      2.00000
    359       0.4475      2.00000
    360       0.4643      2.00000
    361       0.4786      2.00000
    362       0.5175      2.00000
    363       0.5385      2.00000
    364       0.5672      2.00000
    365       0.6287      2.00000
    366       0.6721      2.00000
    367       0.6923      2.00000
    368       0.7028      2.00000
    369       0.7103      2.00000
    370       0.7464      2.00000
    371       0.8261      2.00000
    372       0.8708      2.00000
    373       0.9125      2.00000
    374       0.9478      2.00000
    375       0.9731      2.00000
    376       0.9894      2.00000
    377       1.0455      2.00000
    378       1.0571      2.00000
    379       1.0745      2.00000
    380       1.0920      2.00000
    381       1.1031      2.00000
    382       1.1201      2.00000
    383       1.1328      2.00000
    384       1.1634      2.00000
    385       1.1956      2.00000
    386       1.2114      2.00000
    387       1.2216      2.00000
    388       1.2382      2.00000
    389       1.2441      2.00000
    390       1.2604      2.00000
    391       1.2668      2.00000
    392       1.2800      2.00000
    393       1.2951      2.00000
    394       1.3114      2.00000
    395       1.3229      2.00000
    396       1.3305      2.00000
    397       1.3522      2.00000
    398       1.3702      2.00000
    399       1.3972      2.00000
    400       1.4026      2.00000
    401       1.4059      2.00000
    402       1.4259      2.00000
    403       1.4467      2.00000
    404       1.4510      2.00000
    405       1.4616      2.00000
    406       1.4687      2.00000
    407       1.4856      2.00000
    408       1.5016      2.00000
    409       1.5089      2.00000
    410       1.5164      2.00000
    411       1.5583      2.00000
    412       1.5635      2.00000
    413       1.5862      2.00000
    414       1.5909      2.00000
    415       1.6036      2.00000
    416       1.6134      2.00000
    417       1.6289      2.00000
    418       1.6488      2.00000
    419       1.6793      2.00000
    420       1.7128      2.00000
    421       1.7223      2.00000
    422       1.7374      2.00000
    423       1.7499      2.00000
    424       1.7645      2.00000
    425       1.7763      2.00000
    426       1.8003      2.00000
    427       1.8300      2.00000
    428       1.8800      2.00000
    429       1.9245      2.00000
    430       1.9406      2.00000
    431       1.9928      2.00000
    432       2.0322      2.00000
    433       7.5851      0.00000
    434       7.9524      0.00000
    435       8.0520      0.00000
    436       8.0969      0.00000
    437       8.1689      0.00000
    438       8.1994      0.00000
    439       8.2780      0.00000
    440       8.3841      0.00000
    441       8.3935      0.00000
    442       8.4502      0.00000
    443       8.4795      0.00000
    444       8.4946      0.00000
    445       8.5558      0.00000
    446       8.5944      0.00000
    447       8.6168      0.00000
    448       8.6395      0.00000
    449       8.6517      0.00000
    450       8.6749      0.00000
    451       8.6891      0.00000
    452       8.7483      0.00000
    453       8.7732      0.00000
    454       8.8070      0.00000
    455       8.8123      0.00000
    456       8.8200      0.00000
    457       8.8497      0.00000
    458       8.8720      0.00000
    459       8.8909      0.00000
    460       8.9092      0.00000
    461       8.9247      0.00000
    462       8.9670      0.00000
    463       8.9883      0.00000
    464       8.9975      0.00000
    465       9.0185      0.00000
    466       9.0517      0.00000
    467       9.0778      0.00000
    468       9.0918      0.00000
    469       9.1134      0.00000
    470       9.1221      0.00000
    471       9.1502      0.00000
    472       9.1623      0.00000
    473       9.1668      0.00000
    474       9.1715      0.00000
    475       9.2013      0.00000
    476       9.2160      0.00000
    477       9.2422      0.00000
    478       9.2488      0.00000
    479       9.2589      0.00000
    480       9.2851      0.00000
    481       9.2897      0.00000
    482       9.2977      0.00000
    483       9.3060      0.00000
    484       9.3281      0.00000
    485       9.3505      0.00000
    486       9.3597      0.00000
    487       9.3700      0.00000
    488       9.3875      0.00000
    489       9.3974      0.00000
    490       9.4110      0.00000
    491       9.4294      0.00000
    492       9.4379      0.00000
    493       9.4553      0.00000
    494       9.4729      0.00000
    495       9.4965      0.00000
    496       9.5072      0.00000
    497       9.5258      0.00000
    498       9.5369      0.00000
    499       9.5401      0.00000
    500       9.5669      0.00000
    501       9.5769      0.00000
    502       9.5843      0.00000
    503       9.5945      0.00000
    504       9.5987      0.00000
    505       9.6195      0.00000
    506       9.6315      0.00000
    507       9.6516      0.00000
    508       9.6586      0.00000
    509       9.6734      0.00000
    510       9.6799      0.00000
    511       9.6859      0.00000
    512       9.7049      0.00000
    513       9.7120      0.00000
    514       9.7283      0.00000
    515       9.7662      0.00000
    516       9.7681      0.00000
    517       9.7972      0.00000
    518       9.8164      0.00000
    519       9.8378      0.00000
    520       9.8521      0.00000
    521       9.8672      0.00000
    522       9.9039      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3878      2.00000
      2     -36.2360      2.00000
      3     -36.1957      2.00000
      4     -36.1588      2.00000
      5     -36.1550      2.00000
      6     -36.0963      2.00000
      7     -36.0604      2.00000
      8     -35.9888      2.00000
      9     -35.9686      2.00000
     10     -35.9195      2.00000
     11     -35.9167      2.00000
     12     -35.8589      2.00000
     13     -35.8487      2.00000
     14     -35.8442      2.00000
     15     -35.8111      2.00000
     16     -35.8083      2.00000
     17     -35.7566      2.00000
     18     -35.7243      2.00000
     19     -35.6863      2.00000
     20     -35.6657      2.00000
     21     -35.6581      2.00000
     22     -35.5785      2.00000
     23     -35.5697      2.00000
     24     -35.5629      2.00000
     25     -35.5050      2.00000
     26     -35.5021      2.00000
     27     -35.4943      2.00000
     28     -35.4624      2.00000
     29     -35.4406      2.00000
     30     -35.4376      2.00000
     31     -18.6850      2.00000
     32     -18.5830      2.00000
     33     -18.5537      2.00000
     34     -18.4083      2.00000
     35     -18.3585      2.00000
     36     -18.3297      2.00000
     37     -18.2677      2.00000
     38     -18.2520      2.00000
     39     -18.2096      2.00000
     40     -18.1589      2.00000
     41     -18.1534      2.00000
     42     -18.0881      2.00000
     43     -18.0734      2.00000
     44     -18.0486      2.00000
     45     -18.0220      2.00000
     46     -18.0051      2.00000
     47     -17.9766      2.00000
     48     -17.9250      2.00000
     49     -17.8627      2.00000
     50     -17.6189      2.00000
     51     -17.5894      2.00000
     52     -17.5346      2.00000
     53     -17.5108      2.00000
     54     -17.4533      2.00000
     55     -17.4359      2.00000
     56     -17.4137      2.00000
     57     -17.4097      2.00000
     58     -17.3670      2.00000
     59     -17.3545      2.00000
     60     -17.3321      2.00000
     61     -17.3152      2.00000
     62     -17.2949      2.00000
     63     -17.2676      2.00000
     64     -17.2464      2.00000
     65     -17.2303      2.00000
     66     -17.2149      2.00000
     67     -17.2039      2.00000
     68     -17.2010      2.00000
     69     -17.1939      2.00000
     70     -17.1669      2.00000
     71     -17.1482      2.00000
     72     -17.1379      2.00000
     73     -17.1240      2.00000
     74     -17.1166      2.00000
     75     -17.1091      2.00000
     76     -17.1021      2.00000
     77     -17.0837      2.00000
     78     -17.0745      2.00000
     79     -17.0668      2.00000
     80     -17.0643      2.00000
     81     -17.0449      2.00000
     82     -17.0313      2.00000
     83     -17.0256      2.00000
     84     -17.0166      2.00000
     85     -16.9998      2.00000
     86     -16.9963      2.00000
     87     -16.9897      2.00000
     88     -16.9779      2.00000
     89     -16.9647      2.00000
     90     -16.9573      2.00000
     91     -16.9494      2.00000
     92     -16.9395      2.00000
     93     -16.9343      2.00000
     94     -16.9219      2.00000
     95     -16.9091      2.00000
     96     -16.8916      2.00000
     97     -16.8859      2.00000
     98     -16.8839      2.00000
     99     -16.8688      2.00000
    100     -16.8494      2.00000
    101     -16.8391      2.00000
    102     -16.8302      2.00000
    103     -16.8239      2.00000
    104     -16.8216      2.00000
    105     -16.8128      2.00000
    106     -16.8016      2.00000
    107     -16.7967      2.00000
    108     -16.7688      2.00000
    109     -16.7663      2.00000
    110     -16.7516      2.00000
    111     -16.7456      2.00000
    112     -16.7401      2.00000
    113     -16.7272      2.00000
    114     -16.7173      2.00000
    115     -16.7094      2.00000
    116     -16.7054      2.00000
    117     -16.7006      2.00000
    118     -16.6937      2.00000
    119     -16.6713      2.00000
    120     -16.6504      2.00000
    121     -16.6369      2.00000
    122     -16.6232      2.00000
    123     -16.6111      2.00000
    124     -16.5985      2.00000
    125     -16.5944      2.00000
    126     -16.5882      2.00000
    127     -16.5803      2.00000
    128     -16.5635      2.00000
    129     -16.5536      2.00000
    130     -16.5506      2.00000
    131     -16.5356      2.00000
    132     -16.5075      2.00000
    133     -16.4852      2.00000
    134     -16.4626      2.00000
    135     -16.4393      2.00000
    136     -16.4085      2.00000
    137     -16.3978      2.00000
    138     -16.3806      2.00000
    139     -16.3499      2.00000
    140     -15.7466      2.00000
    141     -15.7001      2.00000
    142     -15.6870      2.00000
    143     -15.6327      2.00000
    144     -15.5651      2.00000
    145     -15.5087      2.00000
    146     -15.5052      2.00000
    147     -15.4877      2.00000
    148     -15.4383      2.00000
    149     -15.4284      2.00000
    150     -15.4229      2.00000
    151     -15.3872      2.00000
    152     -15.3668      2.00000
    153     -15.3498      2.00000
    154     -15.3471      2.00000
    155     -15.3302      2.00000
    156     -15.3042      2.00000
    157     -15.2900      2.00000
    158     -15.2698      2.00000
    159     -15.2528      2.00000
    160     -15.2205      2.00000
    161     -15.2135      2.00000
    162     -15.2049      2.00000
    163     -15.1944      2.00000
    164     -15.1867      2.00000
    165     -15.1842      2.00000
    166     -15.1634      2.00000
    167     -15.1507      2.00000
    168     -15.1445      2.00000
    169     -15.1203      2.00000
    170     -15.1127      2.00000
    171     -15.0983      2.00000
    172     -15.0836      2.00000
    173     -15.0609      2.00000
    174     -15.0571      2.00000
    175     -15.0535      2.00000
    176     -15.0519      2.00000
    177     -15.0146      2.00000
    178     -15.0104      2.00000
    179     -15.0015      2.00000
    180     -14.9770      2.00000
    181     -14.9611      2.00000
    182     -14.9470      2.00000
    183     -14.9374      2.00000
    184     -14.9178      2.00000
    185     -14.9023      2.00000
    186     -14.8982      2.00000
    187     -14.8781      2.00000
    188     -14.8590      2.00000
    189     -14.8459      2.00000
    190     -14.8377      2.00000
    191     -14.8008      2.00000
    192     -14.7781      2.00000
    193     -14.7687      2.00000
    194     -14.7421      2.00000
    195     -14.6498      2.00000
    196     -14.6159      2.00000
    197     -14.5281      2.00000
    198     -14.4711      2.00000
    199      -6.2799      2.00000
    200      -5.3828      2.00000
    201      -5.2842      2.00000
    202      -5.2349      2.00000
    203      -5.1200      2.00000
    204      -5.0518      2.00000
    205      -5.0080      2.00000
    206      -4.9866      2.00000
    207      -4.9536      2.00000
    208      -4.9262      2.00000
    209      -4.9027      2.00000
    210      -4.8123      2.00000
    211      -4.8007      2.00000
    212      -4.7710      2.00000
    213      -4.7054      2.00000
    214      -4.6865      2.00000
    215      -4.6685      2.00000
    216      -4.6145      2.00000
    217      -4.5460      2.00000
    218      -3.5766      2.00000
    219      -3.3934      2.00000
    220      -3.3017      2.00000
    221      -3.2867      2.00000
    222      -3.1686      2.00000
    223      -3.1518      2.00000
    224      -3.1460      2.00000
    225      -3.1214      2.00000
    226      -3.0799      2.00000
    227      -3.0392      2.00000
    228      -3.0152      2.00000
    229      -2.9816      2.00000
    230      -2.9749      2.00000
    231      -2.9658      2.00000
    232      -2.9615      2.00000
    233      -2.9235      2.00000
    234      -2.8949      2.00000
    235      -2.8809      2.00000
    236      -2.8246      2.00000
    237      -2.8054      2.00000
    238      -2.8000      2.00000
    239      -2.7680      2.00000
    240      -2.7521      2.00000
    241      -2.7403      2.00000
    242      -2.7202      2.00000
    243      -2.7154      2.00000
    244      -2.7087      2.00000
    245      -2.6881      2.00000
    246      -2.6824      2.00000
    247      -2.6624      2.00000
    248      -2.6389      2.00000
    249      -2.6232      2.00000
    250      -2.5984      2.00000
    251      -2.5793      2.00000
    252      -2.5531      2.00000
    253      -2.5356      2.00000
    254      -2.5311      2.00000
    255      -2.5057      2.00000
    256      -2.4904      2.00000
    257      -2.4839      2.00000
    258      -2.4625      2.00000
    259      -2.4328      2.00000
    260      -2.4098      2.00000
    261      -2.3953      2.00000
    262      -2.3826      2.00000
    263      -2.3624      2.00000
    264      -2.3351      2.00000
    265      -2.3011      2.00000
    266      -2.2915      2.00000
    267      -2.2823      2.00000
    268      -2.2320      2.00000
    269      -2.2212      2.00000
    270      -2.2134      2.00000
    271      -2.1740      2.00000
    272      -2.1449      2.00000
    273      -2.1230      2.00000
    274      -2.0969      2.00000
    275      -2.0625      2.00000
    276      -1.9466      2.00000
    277      -1.6347      2.00000
    278      -1.2997      2.00000
    279      -1.2005      2.00000
    280      -1.1218      2.00000
    281      -1.0873      2.00000
    282      -1.0335      2.00000
    283      -0.9638      2.00000
    284      -0.9547      2.00000
    285      -0.9371      2.00000
    286      -0.8721      2.00000
    287      -0.8504      2.00000
    288      -0.8193      2.00000
    289      -0.8080      2.00000
    290      -0.7869      2.00000
    291      -0.7566      2.00000
    292      -0.7356      2.00000
    293      -0.7269      2.00000
    294      -0.7137      2.00000
    295      -0.6918      2.00000
    296      -0.6831      2.00000
    297      -0.6503      2.00000
    298      -0.6267      2.00000
    299      -0.6173      2.00000
    300      -0.6081      2.00000
    301      -0.5784      2.00000
    302      -0.5712      2.00000
    303      -0.5546      2.00000
    304      -0.5357      2.00000
    305      -0.5317      2.00000
    306      -0.4869      2.00000
    307      -0.4690      2.00000
    308      -0.4648      2.00000
    309      -0.4561      2.00000
    310      -0.4277      2.00000
    311      -0.4042      2.00000
    312      -0.3997      2.00000
    313      -0.3702      2.00000
    314      -0.3648      2.00000
    315      -0.3510      2.00000
    316      -0.3320      2.00000
    317      -0.3184      2.00000
    318      -0.3094      2.00000
    319      -0.2963      2.00000
    320      -0.2789      2.00000
    321      -0.2749      2.00000
    322      -0.2454      2.00000
    323      -0.2396      2.00000
    324      -0.2346      2.00000
    325      -0.2188      2.00000
    326      -0.2043      2.00000
    327      -0.1731      2.00000
    328      -0.1559      2.00000
    329      -0.1395      2.00000
    330      -0.1347      2.00000
    331      -0.1321      2.00000
    332      -0.1207      2.00000
    333      -0.0774      2.00000
    334      -0.0600      2.00000
    335      -0.0395      2.00000
    336      -0.0189      2.00000
    337      -0.0028      2.00000
    338       0.0033      2.00000
    339       0.0259      2.00000
    340       0.0447      2.00000
    341       0.0557      2.00000
    342       0.0742      2.00000
    343       0.0846      2.00000
    344       0.1292      2.00000
    345       0.1560      2.00000
    346       0.1740      2.00000
    347       0.1854      2.00000
    348       0.2059      2.00000
    349       0.2213      2.00000
    350       0.2387      2.00000
    351       0.2540      2.00000
    352       0.2717      2.00000
    353       0.3028      2.00000
    354       0.3261      2.00000
    355       0.3320      2.00000
    356       0.3699      2.00000
    357       0.3941      2.00000
    358       0.4167      2.00000
    359       0.4412      2.00000
    360       0.4667      2.00000
    361       0.4864      2.00000
    362       0.5109      2.00000
    363       0.5351      2.00000
    364       0.5632      2.00000
    365       0.6306      2.00000
    366       0.6765      2.00000
    367       0.6883      2.00000
    368       0.7099      2.00000
    369       0.7183      2.00000
    370       0.7626      2.00000
    371       0.8305      2.00000
    372       0.8555      2.00000
    373       0.9148      2.00000
    374       0.9612      2.00000
    375       0.9792      2.00000
    376       1.0167      2.00000
    377       1.0304      2.00000
    378       1.0513      2.00000
    379       1.0752      2.00000
    380       1.0787      2.00000
    381       1.1060      2.00000
    382       1.1165      2.00000
    383       1.1420      2.00000
    384       1.1641      2.00000
    385       1.1814      2.00000
    386       1.2059      2.00000
    387       1.2201      2.00000
    388       1.2289      2.00000
    389       1.2541      2.00000
    390       1.2611      2.00000
    391       1.2721      2.00000
    392       1.2856      2.00000
    393       1.2948      2.00000
    394       1.3190      2.00000
    395       1.3308      2.00000
    396       1.3409      2.00000
    397       1.3555      2.00000
    398       1.3858      2.00000
    399       1.3987      2.00000
    400       1.4033      2.00000
    401       1.4100      2.00000
    402       1.4204      2.00000
    403       1.4277      2.00000
    404       1.4477      2.00000
    405       1.4661      2.00000
    406       1.4726      2.00000
    407       1.4837      2.00000
    408       1.4901      2.00000
    409       1.4977      2.00000
    410       1.5086      2.00000
    411       1.5505      2.00000
    412       1.5579      2.00000
    413       1.5808      2.00000
    414       1.5889      2.00000
    415       1.5989      2.00000
    416       1.6210      2.00000
    417       1.6286      2.00000
    418       1.6681      2.00000
    419       1.6812      2.00000
    420       1.7171      2.00000
    421       1.7230      2.00000
    422       1.7297      2.00000
    423       1.7478      2.00000
    424       1.7642      2.00000
    425       1.7801      2.00000
    426       1.8023      2.00000
    427       1.8302      2.00000
    428       1.8821      2.00000
    429       1.9194      2.00000
    430       1.9424      2.00000
    431       1.9952      2.00000
    432       2.0327      2.00000
    433       7.6124      0.00000
    434       7.9444      0.00000
    435       8.0713      0.00000
    436       8.1030      0.00000
    437       8.1276      0.00000
    438       8.1806      0.00000
    439       8.3055      0.00000
    440       8.3855      0.00000
    441       8.4025      0.00000
    442       8.4297      0.00000
    443       8.4554      0.00000
    444       8.4782      0.00000
    445       8.5242      0.00000
    446       8.5827      0.00000
    447       8.6165      0.00000
    448       8.6234      0.00000
    449       8.6455      0.00000
    450       8.7082      0.00000
    451       8.7371      0.00000
    452       8.7662      0.00000
    453       8.7899      0.00000
    454       8.7936      0.00000
    455       8.8209      0.00000
    456       8.8302      0.00000
    457       8.8499      0.00000
    458       8.9012      0.00000
    459       8.9117      0.00000
    460       8.9174      0.00000
    461       8.9450      0.00000
    462       8.9570      0.00000
    463       8.9713      0.00000
    464       8.9970      0.00000
    465       9.0295      0.00000
    466       9.0420      0.00000
    467       9.0677      0.00000
    468       9.0789      0.00000
    469       9.1045      0.00000
    470       9.1241      0.00000
    471       9.1324      0.00000
    472       9.1399      0.00000
    473       9.1604      0.00000
    474       9.1837      0.00000
    475       9.1958      0.00000
    476       9.2061      0.00000
    477       9.2405      0.00000
    478       9.2445      0.00000
    479       9.2587      0.00000
    480       9.2799      0.00000
    481       9.2859      0.00000
    482       9.3039      0.00000
    483       9.3101      0.00000
    484       9.3260      0.00000
    485       9.3392      0.00000
    486       9.3562      0.00000
    487       9.3630      0.00000
    488       9.3797      0.00000
    489       9.3819      0.00000
    490       9.4089      0.00000
    491       9.4279      0.00000
    492       9.4532      0.00000
    493       9.4596      0.00000
    494       9.4719      0.00000
    495       9.4924      0.00000
    496       9.5058      0.00000
    497       9.5164      0.00000
    498       9.5338      0.00000
    499       9.5464      0.00000
    500       9.5533      0.00000
    501       9.5721      0.00000
    502       9.5819      0.00000
    503       9.5854      0.00000
    504       9.6003      0.00000
    505       9.6188      0.00000
    506       9.6260      0.00000
    507       9.6384      0.00000
    508       9.6554      0.00000
    509       9.6620      0.00000
    510       9.6657      0.00000
    511       9.6872      0.00000
    512       9.6963      0.00000
    513       9.7148      0.00000
    514       9.7397      0.00000
    515       9.7591      0.00000
    516       9.7813      0.00000
    517       9.7991      0.00000
    518       9.8132      0.00000
    519       9.8246      0.00000
    520       9.8619      0.00000
    521       9.8821      0.00000
    522       9.8923      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3878      2.00000
      2     -36.2360      2.00000
      3     -36.1957      2.00000
      4     -36.1587      2.00000
      5     -36.1550      2.00000
      6     -36.0963      2.00000
      7     -36.0604      2.00000
      8     -35.9888      2.00000
      9     -35.9686      2.00000
     10     -35.9195      2.00000
     11     -35.9167      2.00000
     12     -35.8589      2.00000
     13     -35.8487      2.00000
     14     -35.8442      2.00000
     15     -35.8111      2.00000
     16     -35.8083      2.00000
     17     -35.7566      2.00000
     18     -35.7243      2.00000
     19     -35.6863      2.00000
     20     -35.6657      2.00000
     21     -35.6581      2.00000
     22     -35.5785      2.00000
     23     -35.5697      2.00000
     24     -35.5629      2.00000
     25     -35.5050      2.00000
     26     -35.5021      2.00000
     27     -35.4943      2.00000
     28     -35.4624      2.00000
     29     -35.4406      2.00000
     30     -35.4376      2.00000
     31     -18.6629      2.00000
     32     -18.5861      2.00000
     33     -18.5642      2.00000
     34     -18.4222      2.00000
     35     -18.3326      2.00000
     36     -18.3266      2.00000
     37     -18.2734      2.00000
     38     -18.2529      2.00000
     39     -18.2168      2.00000
     40     -18.1837      2.00000
     41     -18.1570      2.00000
     42     -18.0874      2.00000
     43     -18.0725      2.00000
     44     -18.0514      2.00000
     45     -18.0237      2.00000
     46     -18.0051      2.00000
     47     -17.9802      2.00000
     48     -17.9244      2.00000
     49     -17.8606      2.00000
     50     -17.6380      2.00000
     51     -17.5448      2.00000
     52     -17.5180      2.00000
     53     -17.5091      2.00000
     54     -17.5005      2.00000
     55     -17.4581      2.00000
     56     -17.3890      2.00000
     57     -17.3748      2.00000
     58     -17.3499      2.00000
     59     -17.3301      2.00000
     60     -17.3242      2.00000
     61     -17.3033      2.00000
     62     -17.2985      2.00000
     63     -17.2809      2.00000
     64     -17.2764      2.00000
     65     -17.2397      2.00000
     66     -17.2244      2.00000
     67     -17.2043      2.00000
     68     -17.2001      2.00000
     69     -17.1912      2.00000
     70     -17.1751      2.00000
     71     -17.1527      2.00000
     72     -17.1362      2.00000
     73     -17.1307      2.00000
     74     -17.1230      2.00000
     75     -17.1035      2.00000
     76     -17.0950      2.00000
     77     -17.0903      2.00000
     78     -17.0750      2.00000
     79     -17.0626      2.00000
     80     -17.0518      2.00000
     81     -17.0500      2.00000
     82     -17.0421      2.00000
     83     -17.0267      2.00000
     84     -17.0142      2.00000
     85     -17.0011      2.00000
     86     -16.9919      2.00000
     87     -16.9792      2.00000
     88     -16.9753      2.00000
     89     -16.9625      2.00000
     90     -16.9597      2.00000
     91     -16.9565      2.00000
     92     -16.9418      2.00000
     93     -16.9335      2.00000
     94     -16.9232      2.00000
     95     -16.8964      2.00000
     96     -16.8891      2.00000
     97     -16.8858      2.00000
     98     -16.8781      2.00000
     99     -16.8680      2.00000
    100     -16.8600      2.00000
    101     -16.8414      2.00000
    102     -16.8406      2.00000
    103     -16.8314      2.00000
    104     -16.8218      2.00000
    105     -16.8095      2.00000
    106     -16.8042      2.00000
    107     -16.7870      2.00000
    108     -16.7722      2.00000
    109     -16.7625      2.00000
    110     -16.7539      2.00000
    111     -16.7471      2.00000
    112     -16.7416      2.00000
    113     -16.7241      2.00000
    114     -16.7176      2.00000
    115     -16.7122      2.00000
    116     -16.7087      2.00000
    117     -16.7016      2.00000
    118     -16.6837      2.00000
    119     -16.6680      2.00000
    120     -16.6403      2.00000
    121     -16.6389      2.00000
    122     -16.6259      2.00000
    123     -16.6122      2.00000
    124     -16.6026      2.00000
    125     -16.5949      2.00000
    126     -16.5861      2.00000
    127     -16.5819      2.00000
    128     -16.5689      2.00000
    129     -16.5511      2.00000
    130     -16.5491      2.00000
    131     -16.5378      2.00000
    132     -16.5079      2.00000
    133     -16.4805      2.00000
    134     -16.4615      2.00000
    135     -16.4449      2.00000
    136     -16.4108      2.00000
    137     -16.3969      2.00000
    138     -16.3773      2.00000
    139     -16.3515      2.00000
    140     -15.7741      2.00000
    141     -15.6936      2.00000
    142     -15.6672      2.00000
    143     -15.6236      2.00000
    144     -15.5663      2.00000
    145     -15.5148      2.00000
    146     -15.5071      2.00000
    147     -15.4777      2.00000
    148     -15.4554      2.00000
    149     -15.4383      2.00000
    150     -15.4087      2.00000
    151     -15.3775      2.00000
    152     -15.3537      2.00000
    153     -15.3452      2.00000
    154     -15.3370      2.00000
    155     -15.3295      2.00000
    156     -15.3175      2.00000
    157     -15.2908      2.00000
    158     -15.2617      2.00000
    159     -15.2502      2.00000
    160     -15.2297      2.00000
    161     -15.2212      2.00000
    162     -15.2074      2.00000
    163     -15.1932      2.00000
    164     -15.1901      2.00000
    165     -15.1873      2.00000
    166     -15.1607      2.00000
    167     -15.1485      2.00000
    168     -15.1437      2.00000
    169     -15.1287      2.00000
    170     -15.1187      2.00000
    171     -15.0926      2.00000
    172     -15.0825      2.00000
    173     -15.0650      2.00000
    174     -15.0566      2.00000
    175     -15.0532      2.00000
    176     -15.0511      2.00000
    177     -15.0168      2.00000
    178     -15.0110      2.00000
    179     -15.0050      2.00000
    180     -14.9772      2.00000
    181     -14.9643      2.00000
    182     -14.9461      2.00000
    183     -14.9320      2.00000
    184     -14.9245      2.00000
    185     -14.8981      2.00000
    186     -14.8957      2.00000
    187     -14.8801      2.00000
    188     -14.8632      2.00000
    189     -14.8412      2.00000
    190     -14.8371      2.00000
    191     -14.8025      2.00000
    192     -14.7768      2.00000
    193     -14.7695      2.00000
    194     -14.7429      2.00000
    195     -14.6491      2.00000
    196     -14.6156      2.00000
    197     -14.5278      2.00000
    198     -14.4711      2.00000
    199      -6.2749      2.00000
    200      -5.4058      2.00000
    201      -5.2901      2.00000
    202      -5.1971      2.00000
    203      -5.1308      2.00000
    204      -5.0523      2.00000
    205      -5.0028      2.00000
    206      -4.9942      2.00000
    207      -4.9557      2.00000
    208      -4.9249      2.00000
    209      -4.8996      2.00000
    210      -4.8142      2.00000
    211      -4.7953      2.00000
    212      -4.7792      2.00000
    213      -4.7079      2.00000
    214      -4.6875      2.00000
    215      -4.6637      2.00000
    216      -4.6125      2.00000
    217      -4.5455      2.00000
    218      -3.5557      2.00000
    219      -3.3791      2.00000
    220      -3.3036      2.00000
    221      -3.2644      2.00000
    222      -3.1690      2.00000
    223      -3.1467      2.00000
    224      -3.1193      2.00000
    225      -3.0993      2.00000
    226      -3.0702      2.00000
    227      -3.0478      2.00000
    228      -3.0381      2.00000
    229      -3.0076      2.00000
    230      -2.9773      2.00000
    231      -2.9736      2.00000
    232      -2.9402      2.00000
    233      -2.9324      2.00000
    234      -2.8827      2.00000
    235      -2.8556      2.00000
    236      -2.8243      2.00000
    237      -2.8078      2.00000
    238      -2.7739      2.00000
    239      -2.7644      2.00000
    240      -2.7532      2.00000
    241      -2.7455      2.00000
    242      -2.7330      2.00000
    243      -2.7248      2.00000
    244      -2.7011      2.00000
    245      -2.6874      2.00000
    246      -2.6744      2.00000
    247      -2.6497      2.00000
    248      -2.6398      2.00000
    249      -2.6200      2.00000
    250      -2.6036      2.00000
    251      -2.5926      2.00000
    252      -2.5774      2.00000
    253      -2.5522      2.00000
    254      -2.5368      2.00000
    255      -2.5255      2.00000
    256      -2.5112      2.00000
    257      -2.4873      2.00000
    258      -2.4523      2.00000
    259      -2.4369      2.00000
    260      -2.4239      2.00000
    261      -2.4012      2.00000
    262      -2.3878      2.00000
    263      -2.3596      2.00000
    264      -2.3561      2.00000
    265      -2.3316      2.00000
    266      -2.2885      2.00000
    267      -2.2756      2.00000
    268      -2.2382      2.00000
    269      -2.2180      2.00000
    270      -2.2127      2.00000
    271      -2.1784      2.00000
    272      -2.1450      2.00000
    273      -2.1256      2.00000
    274      -2.0937      2.00000
    275      -2.0574      2.00000
    276      -1.9482      2.00000
    277      -1.6345      2.00000
    278      -1.3982      2.00000
    279      -1.2096      2.00000
    280      -1.1055      2.00000
    281      -1.0549      2.00000
    282      -1.0028      2.00000
    283      -0.9909      2.00000
    284      -0.9482      2.00000
    285      -0.9233      2.00000
    286      -0.8596      2.00000
    287      -0.8579      2.00000
    288      -0.8150      2.00000
    289      -0.7994      2.00000
    290      -0.7729      2.00000
    291      -0.7539      2.00000
    292      -0.7369      2.00000
    293      -0.7295      2.00000
    294      -0.7027      2.00000
    295      -0.6948      2.00000
    296      -0.6787      2.00000
    297      -0.6502      2.00000
    298      -0.6433      2.00000
    299      -0.6263      2.00000
    300      -0.6081      2.00000
    301      -0.6047      2.00000
    302      -0.5758      2.00000
    303      -0.5568      2.00000
    304      -0.5382      2.00000
    305      -0.5129      2.00000
    306      -0.4932      2.00000
    307      -0.4671      2.00000
    308      -0.4566      2.00000
    309      -0.4440      2.00000
    310      -0.4417      2.00000
    311      -0.4010      2.00000
    312      -0.3903      2.00000
    313      -0.3667      2.00000
    314      -0.3498      2.00000
    315      -0.3442      2.00000
    316      -0.3285      2.00000
    317      -0.3177      2.00000
    318      -0.3107      2.00000
    319      -0.2948      2.00000
    320      -0.2830      2.00000
    321      -0.2661      2.00000
    322      -0.2475      2.00000
    323      -0.2323      2.00000
    324      -0.2213      2.00000
    325      -0.2192      2.00000
    326      -0.1971      2.00000
    327      -0.1782      2.00000
    328      -0.1648      2.00000
    329      -0.1419      2.00000
    330      -0.1321      2.00000
    331      -0.1220      2.00000
    332      -0.1044      2.00000
    333      -0.0830      2.00000
    334      -0.0722      2.00000
    335      -0.0430      2.00000
    336      -0.0194      2.00000
    337      -0.0081      2.00000
    338       0.0038      2.00000
    339       0.0391      2.00000
    340       0.0548      2.00000
    341       0.0590      2.00000
    342       0.0868      2.00000
    343       0.0974      2.00000
    344       0.1156      2.00000
    345       0.1485      2.00000
    346       0.1835      2.00000
    347       0.1876      2.00000
    348       0.2056      2.00000
    349       0.2179      2.00000
    350       0.2376      2.00000
    351       0.2465      2.00000
    352       0.2742      2.00000
    353       0.3001      2.00000
    354       0.3276      2.00000
    355       0.3329      2.00000
    356       0.3738      2.00000
    357       0.3973      2.00000
    358       0.4171      2.00000
    359       0.4395      2.00000
    360       0.4691      2.00000
    361       0.4852      2.00000
    362       0.5133      2.00000
    363       0.5357      2.00000
    364       0.5615      2.00000
    365       0.6295      2.00000
    366       0.6715      2.00000
    367       0.6931      2.00000
    368       0.7004      2.00000
    369       0.7146      2.00000
    370       0.8016      2.00000
    371       0.8483      2.00000
    372       0.8813      2.00000
    373       0.9157      2.00000
    374       0.9258      2.00000
    375       0.9562      2.00000
    376       1.0091      2.00000
    377       1.0420      2.00000
    378       1.0651      2.00000
    379       1.0760      2.00000
    380       1.0856      2.00000
    381       1.0946      2.00000
    382       1.1129      2.00000
    383       1.1231      2.00000
    384       1.1507      2.00000
    385       1.1947      2.00000
    386       1.2041      2.00000
    387       1.2218      2.00000
    388       1.2280      2.00000
    389       1.2428      2.00000
    390       1.2602      2.00000
    391       1.2681      2.00000
    392       1.2876      2.00000
    393       1.3059      2.00000
    394       1.3198      2.00000
    395       1.3295      2.00000
    396       1.3328      2.00000
    397       1.3424      2.00000
    398       1.3693      2.00000
    399       1.3871      2.00000
    400       1.4043      2.00000
    401       1.4059      2.00000
    402       1.4111      2.00000
    403       1.4337      2.00000
    404       1.4462      2.00000
    405       1.4694      2.00000
    406       1.4796      2.00000
    407       1.4845      2.00000
    408       1.4947      2.00000
    409       1.5085      2.00000
    410       1.5163      2.00000
    411       1.5611      2.00000
    412       1.5631      2.00000
    413       1.5824      2.00000
    414       1.5914      2.00000
    415       1.5991      2.00000
    416       1.6189      2.00000
    417       1.6340      2.00000
    418       1.6497      2.00000
    419       1.6819      2.00000
    420       1.7130      2.00000
    421       1.7143      2.00000
    422       1.7297      2.00000
    423       1.7507      2.00000
    424       1.7659      2.00000
    425       1.7819      2.00000
    426       1.8001      2.00000
    427       1.8266      2.00000
    428       1.8846      2.00000
    429       1.9230      2.00000
    430       1.9422      2.00000
    431       1.9946      2.00000
    432       2.0304      2.00000
    433       7.5424      0.00000
    434       7.9471      0.00000
    435       8.0408      0.00000
    436       8.0945      0.00000
    437       8.1329      0.00000
    438       8.1616      0.00000
    439       8.3286      0.00000
    440       8.3457      0.00000
    441       8.4009      0.00000
    442       8.4353      0.00000
    443       8.4900      0.00000
    444       8.5167      0.00000
    445       8.5420      0.00000
    446       8.5740      0.00000
    447       8.6323      0.00000
    448       8.6489      0.00000
    449       8.6522      0.00000
    450       8.6899      0.00000
    451       8.7418      0.00000
    452       8.7461      0.00000
    453       8.7632      0.00000
    454       8.8019      0.00000
    455       8.8214      0.00000
    456       8.8330      0.00000
    457       8.8513      0.00000
    458       8.8774      0.00000
    459       8.9052      0.00000
    460       8.9309      0.00000
    461       8.9506      0.00000
    462       8.9792      0.00000
    463       8.9872      0.00000
    464       9.0058      0.00000
    465       9.0232      0.00000
    466       9.0458      0.00000
    467       9.0588      0.00000
    468       9.0991      0.00000
    469       9.1016      0.00000
    470       9.1217      0.00000
    471       9.1481      0.00000
    472       9.1562      0.00000
    473       9.1740      0.00000
    474       9.1808      0.00000
    475       9.1999      0.00000
    476       9.2239      0.00000
    477       9.2267      0.00000
    478       9.2371      0.00000
    479       9.2659      0.00000
    480       9.2778      0.00000
    481       9.2974      0.00000
    482       9.2997      0.00000
    483       9.3083      0.00000
    484       9.3277      0.00000
    485       9.3343      0.00000
    486       9.3579      0.00000
    487       9.3709      0.00000
    488       9.3814      0.00000
    489       9.3973      0.00000
    490       9.4188      0.00000
    491       9.4254      0.00000
    492       9.4391      0.00000
    493       9.4556      0.00000
    494       9.4729      0.00000
    495       9.4845      0.00000
    496       9.5084      0.00000
    497       9.5292      0.00000
    498       9.5366      0.00000
    499       9.5512      0.00000
    500       9.5645      0.00000
    501       9.5706      0.00000
    502       9.5771      0.00000
    503       9.5903      0.00000
    504       9.6044      0.00000
    505       9.6164      0.00000
    506       9.6365      0.00000
    507       9.6612      0.00000
    508       9.6711      0.00000
    509       9.6730      0.00000
    510       9.6865      0.00000
    511       9.7026      0.00000
    512       9.7248      0.00000
    513       9.7297      0.00000
    514       9.7487      0.00000
    515       9.7553      0.00000
    516       9.7644      0.00000
    517       9.7844      0.00000
    518       9.7974      0.00000
    519       9.8249      0.00000
    520       9.8632      0.00000
    521       9.8772      0.00000
    522       9.8842      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.591  -0.053  -0.035  10.337   0.070
 -0.043   0.054   0.020  -0.053  -8.543  -0.026   0.070  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.148   0.047   0.036
  0.083  -0.105  -0.035  10.337   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.273   0.036  -0.095 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.038   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.037  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.038  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16960.39252-16748.22094-15822.40232    25.13387    10.92473     0.58717
  Hartree  5552.53676  5649.78788  6121.76859     9.19545    15.71105     4.98795
  E(xc)   -4053.95525 -4053.17319 -4048.92208     0.21293     0.08719    -0.00139
  Local   -1869.73798 -2152.80179 -3508.50469   -24.59251   -32.37046    -7.87948
  n-local -2182.92772 -2181.54048 -2199.64525     0.86322     0.16646     0.39520
  augment  1164.27693  1162.64641  1166.01944    -0.76874     0.41641     0.09592
  Kinetic 15137.80248 15108.24752 15078.07324   -14.16046     5.27182     1.73812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.49381   -51.15110   -49.70958    -4.11624     0.20721    -0.07652
  in kB     -47.42079   -50.01929   -48.60966    -4.02516     0.20262    -0.07483
  external pressure =      -48.68 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
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.411E+01 0.101E+03   -.112E+03 0.538E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   0.424E-04 0.912E-04 -.193E-03
   0.997E+02 0.399E+01 0.105E+03   -.119E+03 0.348E+01 -.132E+03   0.193E+02 -.747E+01 0.269E+02   -.424E-03 -.172E-03 0.312E-03
   0.105E+03 0.810E+01 0.906E+02   -.122E+03 0.167E+01 -.117E+03   0.170E+02 -.977E+01 0.263E+02   0.341E-03 0.153E-03 0.791E-03
   -.896E+02 0.230E+01 -.973E+02   0.106E+03 -.133E+02 0.124E+03   -.162E+02 0.110E+02 -.266E+02   0.241E-03 0.222E-03 0.470E-03
   -.108E+03 -.635E+01 -.110E+03   0.126E+03 -.249E+01 0.138E+03   -.174E+02 0.884E+01 -.283E+02   -.567E-03 -.108E-03 0.394E-04
   -.873E+02 -.141E+01 -.101E+03   0.104E+03 -.912E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.649E-04 0.388E-04 -.341E-03
   -.509E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.633E+00 0.199E+02 0.267E+02   0.187E-03 0.909E-04 -.133E-03
   -.632E+02 0.839E+02 0.102E+03   0.662E+02 -.105E+03 -.129E+03   -.300E+01 0.208E+02 0.268E+02   0.361E-03 -.326E-04 0.262E-03
   -.673E+02 0.904E+02 0.823E+02   0.674E+02 -.111E+03 -.107E+03   -.140E-01 0.207E+02 0.249E+02   -.347E-03 0.219E-03 0.810E-03
   0.445E+02 -.767E+02 -.913E+02   -.428E+02 0.962E+02 0.117E+03   -.167E+01 -.195E+02 -.261E+02   0.194E-03 0.155E-03 0.424E-03
   0.694E+02 -.918E+02 -.108E+03   -.721E+02 0.113E+03 0.136E+03   0.265E+01 -.207E+02 -.274E+02   0.187E-03 -.536E-03 0.992E-04
   0.454E+02 -.760E+02 -.100E+03   -.446E+02 0.957E+02 0.128E+03   -.776E+00 -.198E+02 -.274E+02   0.118E-03 0.630E-04 -.359E-03
   -.425E+02 -.833E+02 0.999E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.599E-04 0.172E-03 -.169E-03
   -.420E+02 -.895E+02 0.101E+03   0.592E+02 0.101E+03 -.128E+03   -.172E+02 -.118E+02 0.269E+02   0.824E-04 0.430E-03 0.227E-03
   -.504E+02 -.932E+02 0.984E+02   0.678E+02 0.103E+03 -.124E+03   -.175E+02 -.103E+02 0.251E+02   -.683E-04 0.701E-04 0.711E-03
   0.432E+02 0.745E+02 -.102E+03   -.606E+02 -.829E+02 0.129E+03   0.174E+02 0.833E+01 -.268E+02   0.332E-03 0.314E-03 0.496E-03
   0.566E+02 0.812E+02 -.118E+03   -.726E+02 -.927E+02 0.144E+03   0.160E+02 0.115E+02 -.254E+02   0.296E-03 -.181E-03 -.546E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.955E+01 -.275E+02   -.658E-05 -.116E-03 -.454E-03
   -.934E+02 -.385E+01 0.101E+03   0.111E+03 -.549E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.692E-04 0.214E-03 0.851E-03
   -.931E+02 0.576E+01 0.974E+02   0.111E+03 -.153E+02 -.125E+03   -.178E+02 0.958E+01 0.280E+02   -.505E-03 -.410E-03 -.128E-02
   -.917E+02 -.142E+01 0.102E+03   0.109E+03 -.822E+01 -.128E+03   -.174E+02 0.964E+01 0.263E+02   0.634E-04 0.118E-03 0.142E-04
   0.875E+02 -.783E+00 -.101E+03   -.104E+03 0.115E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.373E-04 0.163E-03 0.542E-03
   0.859E+02 -.221E+01 -.927E+02   -.101E+03 0.138E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   0.473E-03 0.366E-03 -.844E-03
   0.878E+02 0.177E+01 -.988E+02   -.105E+03 0.868E+01 0.127E+03   0.173E+02 -.104E+02 -.279E+02   -.225E-04 0.203E-03 0.306E-03
   0.523E+02 -.783E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.623E+00 -.200E+02 0.273E+02   0.362E-03 0.772E-04 0.631E-03
   0.540E+02 -.762E+02 0.939E+02   -.545E+02 0.956E+02 -.122E+03   0.576E+00 -.195E+02 0.284E+02   0.586E-03 -.538E-03 -.129E-02
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.965E+02 -.132E+03   0.121E+00 -.196E+02 0.266E+02   -.418E-04 -.642E-04 -.358E-04
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.945E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   0.156E-03 0.122E-03 0.465E-03
   -.511E+02 0.776E+02 -.845E+02   0.491E+02 -.966E+02 0.111E+03   0.201E+01 0.191E+02 -.261E+02   -.669E-03 0.253E-03 -.777E-03
   -.461E+02 0.706E+02 -.987E+02   0.455E+02 -.900E+02 0.127E+03   0.548E+00 0.194E+02 -.284E+02   -.265E-04 0.915E-04 0.257E-03
   0.401E+02 0.826E+02 0.102E+03   -.569E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.648E-04 -.688E-04 0.920E-03
   0.518E+02 0.586E+02 0.928E+02   -.694E+02 -.638E+02 -.122E+03   0.176E+02 0.522E+01 0.287E+02   0.926E-03 0.201E-02 -.172E-02
   0.430E+02 0.784E+02 0.106E+03   -.599E+02 -.880E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   0.857E-04 0.170E-03 -.214E-04
   -.429E+02 -.756E+02 -.102E+03   0.604E+02 0.843E+02 0.129E+03   -.175E+02 -.868E+01 -.271E+02   -.315E-04 0.116E-03 0.560E-03
   -.466E+02 -.672E+02 -.107E+03   0.633E+02 0.748E+02 0.133E+03   -.168E+02 -.760E+01 -.263E+02   0.132E-04 0.183E-02 -.105E-02
   -.402E+02 -.745E+02 -.979E+02   0.577E+02 0.827E+02 0.126E+03   -.175E+02 -.814E+01 -.283E+02   -.477E-04 -.577E-03 0.398E-03
   -.650E+02 -.238E+02 0.647E+00   0.908E+02 0.429E+02 -.591E+00   -.258E+02 -.191E+02 -.561E-01   0.785E-04 -.594E-04 0.162E-03
   -.666E+02 -.243E+02 0.184E+01   0.924E+02 0.444E+02 -.150E+01   -.257E+02 -.200E+02 -.329E+00   -.370E-03 0.509E-03 -.431E-03
   -.735E+02 -.204E+02 0.105E+02   0.997E+02 0.387E+02 -.111E+02   -.261E+02 -.183E+02 0.573E+00   0.160E-03 -.119E-03 0.421E-03
   0.666E+02 0.234E+02 0.170E+01   -.925E+02 -.421E+02 -.169E+01   0.259E+02 0.187E+02 -.734E-02   -.930E-04 0.986E-04 0.819E-03
   0.773E+02 0.174E+02 -.228E+01   -.101E+03 -.390E+02 0.206E+01   0.238E+02 0.216E+02 0.220E+00   -.426E-03 0.599E-04 -.555E-03
   0.618E+02 0.237E+02 -.487E+00   -.875E+02 -.429E+02 0.870E+00   0.257E+02 0.192E+02 -.382E+00   0.969E-06 0.166E-07 -.350E-03
   0.521E+02 -.414E+02 -.118E+01   -.816E+02 0.541E+02 0.129E+01   0.295E+02 -.127E+02 -.115E+00   0.855E-04 0.812E-04 0.202E-03
   0.529E+02 -.412E+02 0.156E+01   -.826E+02 0.538E+02 -.194E+01   0.297E+02 -.127E+02 0.375E+00   0.435E-03 0.673E-03 -.486E-03
   0.517E+02 -.419E+02 0.871E+00   -.808E+02 0.555E+02 -.108E+00   0.291E+02 -.136E+02 -.763E+00   0.330E-04 0.178E-03 0.650E-03
   -.513E+02 0.441E+02 0.622E+00   0.805E+02 -.568E+02 -.109E+01   -.292E+02 0.128E+02 0.463E+00   0.126E-04 0.938E-04 0.999E-03
   -.570E+02 0.233E+02 -.717E+01   0.874E+02 -.351E+02 0.711E+01   -.304E+02 0.118E+02 0.611E-01   0.538E-03 0.559E-03 -.831E-03
   -.518E+02 0.438E+02 0.172E+01   0.813E+02 -.564E+02 -.163E+01   -.295E+02 0.127E+02 -.888E-01   0.351E-04 0.301E-04 -.440E-03
   0.108E+02 0.666E+02 -.254E-01   -.703E+01 -.985E+02 0.125E+00   -.377E+01 0.319E+02 -.997E-01   0.112E-03 0.182E-03 0.136E-03
   -.305E+01 0.675E+02 -.672E+01   0.811E+01 -.998E+02 0.765E+01   -.505E+01 0.323E+02 -.923E+00   0.149E-04 0.124E-03 -.516E-03
   0.174E+02 0.701E+02 -.251E+01   -.142E+02 -.102E+03 0.341E+01   -.322E+01 0.317E+02 -.899E+00   -.512E-04 -.848E-04 0.710E-03
   -.963E+01 -.680E+02 -.141E+01   0.600E+01 0.999E+02 0.149E+01   0.363E+01 -.319E+02 -.832E-01   0.191E-03 0.184E-03 0.913E-03
   0.138E+02 -.560E+02 -.304E+01   -.209E+02 0.873E+02 0.279E+01   0.714E+01 -.312E+02 0.252E+00   -.219E-03 0.806E-04 -.555E-03
   -.962E+01 -.667E+02 0.317E+01   0.577E+01 0.986E+02 -.316E+01   0.385E+01 -.319E+02 -.769E-02   0.314E-04 0.650E-04 -.387E-03
   -.858E+02 0.132E+02 0.220E+01   0.114E+03 0.164E+01 -.285E+01   -.285E+02 -.148E+02 0.648E+00   -.109E-04 0.801E-04 0.878E-04
   -.797E+02 0.916E+01 0.158E+02   0.107E+03 0.641E+01 -.187E+02   -.277E+02 -.156E+02 0.290E+01   0.838E-04 0.362E-03 -.716E-03
   -.876E+02 0.136E+02 -.300E+01   0.116E+03 0.121E+01 0.315E+01   -.289E+02 -.148E+02 -.155E+00   0.138E-04 0.123E-03 0.491E-03
   0.844E+02 -.134E+02 0.242E+01   -.113E+03 -.144E+01 -.322E+01   0.285E+02 0.149E+02 0.799E+00   0.127E-03 0.266E-03 0.948E-03
   0.694E+02 0.778E+01 0.328E+01   -.960E+02 -.245E+02 -.391E+01   0.265E+02 0.167E+02 0.632E+00   0.277E-04 0.124E-03 -.220E-04
   0.853E+02 -.126E+02 0.663E+01   -.114E+03 -.224E+01 -.736E+01   0.283E+02 0.149E+02 0.727E+00   0.197E-04 0.421E-04 -.374E-03
   0.319E+02 -.811E+02 0.381E+01   -.589E+02 0.983E+02 -.466E+01   0.270E+02 -.172E+02 0.849E+00   0.170E-03 0.209E-04 0.685E-04
   0.399E+02 -.763E+02 0.736E+01   -.675E+02 0.930E+02 -.963E+01   0.276E+02 -.167E+02 0.227E+01   -.166E-03 0.182E-03 -.667E-03
   0.318E+02 -.850E+02 0.521E+01   -.591E+02 0.103E+03 -.593E+01   0.273E+02 -.177E+02 0.723E+00   0.503E-04 0.502E-04 0.317E-03
   -.349E+02 0.828E+02 0.190E+01   0.620E+02 -.100E+03 -.251E+01   -.272E+02 0.176E+02 0.606E+00   0.160E-03 0.127E-04 0.762E-03
   -.558E+02 0.546E+02 -.171E+02   0.840E+02 -.682E+02 0.186E+02   -.282E+02 0.136E+02 -.150E+01   -.122E-03 -.445E-04 0.190E-03
   -.317E+02 0.804E+02 0.301E+01   0.587E+02 -.977E+02 -.316E+01   -.270E+02 0.173E+02 0.146E+00   0.522E-04 0.518E-05 -.387E-03
   0.554E+02 0.674E+02 0.224E+01   -.568E+02 -.995E+02 -.304E+01   0.141E+01 0.321E+02 0.798E+00   -.920E-04 0.934E-04 0.122E-03
   0.575E+02 0.672E+02 0.106E+02   -.594E+02 -.991E+02 -.121E+02   0.191E+01 0.319E+02 0.155E+01   0.355E-03 0.479E-03 -.180E-03
   0.626E+02 0.679E+02 0.910E+01   -.647E+02 -.100E+03 -.103E+02   0.210E+01 0.321E+02 0.121E+01   -.129E-03 0.235E-03 0.486E-04
   -.546E+02 -.672E+02 0.332E+01   0.561E+02 0.992E+02 -.443E+01   -.145E+01 -.320E+02 0.111E+01   0.130E-03 0.279E-04 0.900E-03
   -.450E+02 -.646E+02 -.283E+02   0.457E+02 0.964E+02 0.341E+02   -.738E+00 -.317E+02 -.579E+01   0.363E-03 -.109E-03 0.629E-03
   -.533E+02 -.675E+02 0.195E+01   0.546E+02 0.995E+02 -.193E+01   -.136E+01 -.320E+02 -.188E-01   -.526E-04 0.264E-07 -.336E-03
   -.580E-01 0.138E+00 0.301E+02   0.334E-01 -.523E-03 -.631E+02   0.250E-01 -.137E+00 0.329E+02   0.520E-04 0.159E-03 0.349E-03
   -.160E+02 -.341E+02 0.271E+02   0.269E+02 0.583E+02 -.465E+02   -.110E+02 -.242E+02 0.194E+02   -.133E-02 -.245E-02 0.406E-02
   0.887E-01 0.213E+01 0.507E+02   -.464E+00 -.251E+01 -.832E+02   0.375E+00 0.376E+00 0.325E+02   -.763E-04 -.840E-04 0.116E-02
   0.143E-01 -.220E+01 0.234E+02   0.335E+00 0.313E+01 -.564E+02   -.348E+00 -.922E+00 0.329E+02   0.564E-04 0.853E-04 0.134E-03
   0.357E+02 0.813E+02 -.477E+02   -.475E+02 -.111E+03 0.639E+02   0.118E+02 0.299E+02 -.162E+02   -.119E-02 -.221E-02 -.471E-02
   0.390E-01 0.285E+00 0.305E+02   -.266E+00 -.489E+00 -.632E+02   0.227E+00 0.204E+00 0.328E+02   0.690E-05 0.502E-04 -.418E-03
   0.107E+03 0.458E+02 0.297E+01   -.105E+03 -.466E+02 -.296E+01   -.195E+01 0.808E+00 -.108E-01   -.438E-04 0.109E-03 0.277E-03
   0.112E+03 0.565E+02 0.111E+02   -.109E+03 -.561E+02 -.112E+02   -.252E+01 -.383E+00 0.185E+00   0.284E-03 0.193E-03 -.704E-03
   0.115E+03 0.362E+02 0.422E+02   -.113E+03 -.374E+02 -.406E+02   -.189E+01 0.127E+01 -.159E+01   0.908E-04 0.408E-03 0.920E-03
   -.105E+03 -.443E+02 -.380E+01   0.103E+03 0.451E+02 0.343E+01   0.190E+01 -.841E+00 0.373E+00   -.835E-04 0.435E-04 0.126E-02
   -.127E+03 -.683E+02 -.596E+01   0.123E+03 0.673E+02 0.687E+01   0.322E+01 0.979E+00 -.906E+00   -.384E-03 -.912E-03 -.167E-02
   -.107E+03 -.482E+02 0.114E+02   0.105E+03 0.489E+02 -.110E+02   0.201E+01 -.730E+00 -.452E+00   -.469E-04 0.453E-04 -.676E-03
   -.964E+02 0.703E+02 0.304E+01   0.961E+02 -.682E+02 -.304E+01   0.327E+00 -.210E+01 -.325E-02   0.612E-04 -.466E-04 0.205E-03
   -.998E+02 0.655E+02 -.989E-01   0.989E+02 -.634E+02 -.704E+00   0.963E+00 -.202E+01 0.805E+00   0.301E-03 -.531E-03 -.220E-04
   -.103E+03 0.725E+02 0.286E+02   0.103E+03 -.705E+02 -.276E+02   0.248E-01 -.202E+01 -.954E+00   -.312E-03 -.357E-04 0.910E-03
   0.936E+02 -.749E+02 -.341E+01   -.933E+02 0.727E+02 0.301E+01   -.281E+00 0.215E+01 0.404E+00   0.336E-04 0.777E-04 0.117E-02
   0.108E+03 -.432E+02 -.164E+02   -.106E+03 0.412E+02 0.164E+02   -.213E+01 0.196E+01 -.479E-01   0.120E-02 -.185E-03 -.104E-02
   0.929E+02 -.691E+02 0.121E+02   -.925E+02 0.670E+02 -.117E+02   -.346E+00 0.208E+01 -.450E+00   -.207E-04 -.161E-04 -.608E-03
   -.105E+02 -.118E+03 0.389E+01   0.893E+01 0.116E+03 -.387E+01   0.161E+01 0.132E+01 -.200E-01   0.657E-04 0.118E-03 0.132E-03
   0.139E+02 -.116E+03 -.700E+01   -.145E+02 0.114E+03 0.612E+01   0.577E+00 0.206E+01 0.872E+00   -.696E-03 0.911E-04 -.101E-03
   -.140E+02 -.125E+03 0.311E+02   0.122E+02 0.123E+03 -.303E+02   0.182E+01 0.120E+01 -.775E+00   0.118E-03 -.352E-03 0.922E-03
   0.107E+02 0.118E+03 -.567E+01   -.906E+01 -.116E+03 0.524E+01   -.166E+01 -.138E+01 0.431E+00   0.170E-03 -.351E-05 0.109E-02
   -.537E+02 0.106E+03 -.100E+02   0.526E+02 -.103E+03 0.104E+02   0.104E+01 -.255E+01 -.387E+00   -.108E-02 0.780E-03 -.949E-03
   0.119E+02 0.116E+03 0.120E+02   -.103E+02 -.114E+03 -.115E+02   -.160E+01 -.138E+01 -.489E+00   0.106E-03 0.346E-04 -.657E-03
   -.727E+01 0.286E+01 -.586E+02   0.733E+01 -.287E+01 0.583E+02   -.593E-01 0.145E-01 0.325E+00   0.581E-04 0.907E-04 0.635E-03
   0.254E+01 0.179E+02 -.439E+02   -.225E+01 -.179E+02 0.444E+02   -.286E+00 -.318E-01 -.511E+00   0.121E-03 -.347E-04 0.860E-03
   0.212E+00 0.220E+01 -.485E+02   -.170E+00 -.215E+01 0.488E+02   -.424E-01 -.465E-01 -.307E+00   0.216E-04 -.128E-04 -.548E-03
   0.110E+02 0.525E+01 0.437E+02   -.108E+02 -.504E+01 -.443E+02   -.133E+00 -.204E+00 0.616E+00   -.227E-03 0.130E-03 0.895E-03
   0.940E+01 -.129E+02 0.550E+02   -.963E+01 0.128E+02 -.542E+02   0.232E+00 0.643E-01 -.768E+00   0.278E-04 0.222E-03 0.536E-03
   0.930E+00 -.338E+00 0.553E+02   -.893E+00 0.320E+00 -.553E+02   -.365E-01 0.186E-01 -.129E-01   -.548E-04 -.592E-05 -.574E-03
   0.283E+01 -.553E+00 -.620E+02   -.277E+01 0.520E+00 0.617E+02   -.654E-01 0.338E-01 0.294E+00   -.115E-03 -.132E-04 0.102E-02
   0.643E+01 -.171E+02 -.589E+02   -.687E+01 0.170E+02 0.585E+02   0.442E+00 0.155E+00 0.398E+00   -.178E-03 0.348E-03 -.169E-02
   0.213E+01 0.358E+01 -.315E+02   -.201E+01 -.347E+01 0.326E+02   -.115E+00 -.109E+00 -.105E+01   0.124E-04 0.410E-04 -.277E-03
   -.516E+01 0.195E+01 0.438E+02   0.510E+01 -.195E+01 -.443E+02   0.653E-01 -.608E-02 0.523E+00   0.864E-04 -.123E-04 0.982E-03
   -.121E+02 -.111E+02 0.257E+02   0.119E+02 0.105E+02 -.269E+02   0.225E+00 0.520E+00 0.114E+01   0.247E-03 0.258E-03 -.173E-02
   0.279E+01 0.302E+01 0.737E+02   -.269E+01 -.295E+01 -.730E+02   -.103E+00 -.695E-01 -.657E+00   -.251E-04 -.724E-04 -.153E-03
   0.101E+02 0.413E+02 0.101E+01   -.111E+02 -.405E+02 -.897E+00   0.997E+00 -.742E+00 -.115E+00   -.504E-04 -.772E-04 0.553E-04
   0.714E+01 0.375E+02 0.521E+01   -.827E+01 -.370E+02 -.515E+01   0.114E+01 -.441E+00 -.685E-01   0.131E-03 -.590E-04 -.400E-03
   0.114E+02 0.433E+02 -.803E+00   -.124E+02 -.424E+02 0.129E+01   0.100E+01 -.934E+00 -.486E+00   0.155E-03 -.272E-04 0.382E-03
   -.869E+01 -.417E+02 0.157E+01   0.972E+01 0.408E+02 -.166E+01   -.103E+01 0.827E+00 0.986E-01   -.654E-05 -.152E-03 0.524E-03
   -.148E+02 -.309E+02 -.118E+01   0.166E+02 0.299E+02 0.121E+01   -.180E+01 0.101E+01 -.311E-01   0.206E-03 -.195E-04 -.605E-03
   -.865E+01 -.415E+02 0.342E+01   0.971E+01 0.408E+02 -.311E+01   -.107E+01 0.775E+00 -.300E+00   0.173E-04 -.733E-04 -.365E-03
   -.411E+02 -.130E+02 0.148E+01   0.410E+02 0.118E+02 -.137E+01   0.146E+00 0.129E+01 -.103E+00   0.885E-04 -.541E-04 0.553E-04
   -.439E+02 -.800E+01 0.537E+01   0.438E+02 0.708E+01 -.553E+01   0.570E-01 0.914E+00 0.145E+00   -.197E-03 -.866E-05 -.392E-03
   -.463E+02 -.174E+02 0.961E+00   0.458E+02 0.160E+02 -.325E+00   0.537E+00 0.144E+01 -.630E+00   -.710E-04 0.137E-03 0.408E-03
   0.422E+02 0.142E+02 0.328E+01   -.419E+02 -.129E+02 -.346E+01   -.333E+00 -.128E+01 0.174E+00   0.147E-04 0.361E-06 0.641E-03
   0.461E+02 -.128E+01 -.600E+01   -.462E+02 0.335E+01 0.579E+01   0.704E-01 -.207E+01 0.204E+00   -.268E-03 -.581E-04 -.470E-03
   0.403E+02 0.121E+02 0.311E+01   -.401E+02 -.108E+02 -.280E+01   -.140E+00 -.129E+01 -.298E+00   0.478E-04 0.179E-04 -.413E-03
   0.315E+02 -.287E+02 0.350E+00   -.304E+02 0.292E+02 -.230E+00   -.113E+01 -.505E+00 -.117E+00   -.122E-03 -.276E-04 0.407E-04
   0.258E+02 -.259E+02 -.121E+01   -.252E+02 0.266E+02 0.451E+00   -.600E+00 -.674E+00 0.741E+00   0.259E-04 -.544E-04 -.153E-03
   0.327E+02 -.289E+02 0.451E+01   -.316E+02 0.293E+02 -.388E+01   -.112E+01 -.409E+00 -.631E+00   0.377E-05 -.138E-03 0.268E-03
   -.310E+02 0.277E+02 -.468E+00   0.298E+02 -.283E+02 0.337E+00   0.123E+01 0.550E+00 0.131E+00   -.425E-04 -.373E-04 0.505E-03
   -.179E+02 0.174E+02 -.153E+02   0.176E+02 -.176E+02 0.135E+02   0.268E+00 0.226E+00 0.175E+01   0.164E-03 0.223E-03 -.246E-03
   -.308E+02 0.295E+02 0.310E+01   0.297E+02 -.300E+02 -.270E+01   0.116E+01 0.510E+00 -.394E+00   -.101E-03 -.143E-04 -.354E-03
   0.778E+00 0.921E+00 -.773E+02   -.861E+00 -.113E+01 0.851E+02   0.845E-01 0.208E+00 -.784E+01   -.956E-05 -.204E-04 0.497E-04
   -.104E+02 -.167E+02 -.354E+02   0.123E+02 0.214E+02 0.388E+02   -.191E+01 -.475E+01 -.340E+01   0.134E-03 0.404E-03 0.643E-04
   -.276E+00 -.261E+00 -.754E+02   0.321E+00 0.306E+00 0.833E+02   -.443E-01 -.443E-01 -.785E+01   0.123E-05 0.844E-05 -.739E-04
   0.132E-01 0.357E+00 -.751E+02   -.129E-01 -.389E+00 0.830E+02   0.136E-03 0.334E-01 -.786E+01   0.142E-05 0.171E-04 0.101E-03
   -.162E+01 -.736E+01 0.577E+02   0.195E+01 0.849E+01 -.650E+02   -.349E+00 -.116E+01 0.719E+01   -.101E-03 -.194E-03 -.593E-03
   -.570E+00 -.152E+00 -.713E+02   0.638E+00 0.203E+00 0.792E+02   -.678E-01 -.510E-01 -.787E+01   -.422E-05 -.146E-05 0.334E-04
   0.191E+02 0.401E+02 -.432E+02   -.217E+02 -.459E+02 0.477E+02   0.260E+01 0.580E+01 -.452E+01   0.448E-04 0.156E-03 -.169E-03
 -----------------------------------------------------------------------------------------------
   -.159E+01 -.286E+01 -.100E+03   0.302E-12 0.142E-13 -.135E-12   0.159E+01 0.286E+01 0.100E+03   0.121E-02 0.581E-02 0.259E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84433      0.67938      0.43182        -0.000325      0.000781     -0.000582
      2.73612      0.59898      7.40095        -0.004003     -0.002354      0.005108
      2.89820      0.69471     14.24418        -0.001842      0.000363     -0.001929
      1.86566      7.53468      6.39158         0.001993      0.002238      0.001170
      2.00173      7.57917     13.29155         0.000826      0.000046      0.002664
      1.87168      7.54794     20.21835        -0.001473      0.000619     -0.001694
      7.54596      2.10753      0.43572         0.000975     -0.000142     -0.000377
      7.60743      2.08544      7.37387         0.004451      0.002999      0.008157
      7.48694      2.11546     14.26590         0.000677     -0.003327     -0.003513
     -2.66030      6.11546      6.37116         0.001383      0.004144      0.003283
     -2.84786      6.21958     13.26495        -0.001070      0.001795      0.000816
     -2.70533      6.12949     20.21260         0.000899     -0.000175     -0.001500
      3.94335      5.46796      0.43887         0.000407      0.001405     -0.000381
      3.96592      5.54441      7.38514        -0.000803      0.001596      0.006742
      3.95446      5.46046     14.28011         0.001486      0.003925     -0.000081
      0.82203      2.87230      6.41157         0.000591      0.000481      0.003623
      0.77578      2.45851     13.10173        -0.000888     -0.009847     -0.008515
      0.82346      2.84101     20.20207         0.001124      0.000022     -0.003394
      1.94121      7.59044      3.89289         0.000344      0.001171      0.000003
      2.01195      7.57031     10.80045        -0.004908     -0.003965     -0.003310
      1.94385      7.58452     17.71960         0.002791     -0.000634     -0.003103
      2.90290      0.72035      2.93358         0.000625      0.000932      0.000376
      2.96355      0.74513      9.88496         0.001388      0.001423      0.001919
      2.87966      0.71940     16.75014        -0.000021      0.001040     -0.001703
     -2.75254      6.14349      3.87517         0.002654      0.001492     -0.000912
     -2.76741      6.14498     10.78140         0.007119     -0.001897     -0.003123
     -2.74966      6.13811     17.71022        -0.000375      0.002873     -0.003569
      7.46665      2.14646      2.93598         0.000459      0.000558      0.001083
      7.36991      2.21849      9.85451        -0.001599      0.002804      0.003102
      7.48148      2.17942     16.76398        -0.000055      0.001917     -0.002754
      0.82641      2.76766      3.90664        -0.000275     -0.000491      0.001350
      0.84761      2.97554     10.67342         0.002699      0.011639     -0.007918
      0.82516      2.82586     17.69739        -0.002113     -0.000993     -0.005615
      3.95198      5.38240      2.94014        -0.000291      0.000195     -0.000760
      3.94155      5.41774      9.88949         0.004520      0.011587      0.007274
      3.94152      5.33308     16.77766        -0.001143     -0.003820     -0.000627
     -0.84306      4.01824      1.68325         0.001834      0.001500      0.000595
     -0.89208      4.06631      8.59883         0.001396      0.005391      0.001900
     -0.82501      4.00743     15.45178         0.002726     -0.000307     -0.001215
      5.61818      4.25337      5.13649         0.003522      0.003923     -0.000233
      5.69427      4.17604     12.05035        -0.000966      0.002321     -0.000936
      5.62469      4.24140     18.96825         0.001937      0.001893      0.000279
      1.70865      5.51719      1.68906        -0.002031      0.001426      0.000748
      1.71757      5.55184      8.60921         0.001986      0.003307      0.000353
      1.71190      5.54388     15.51586        -0.000189      0.002075      0.001128
      3.05830      2.72306      5.15281        -0.000872      0.000295      0.001084
      3.06309      2.68906     11.99817         0.001619      0.002282     -0.001955
      3.06318      2.74289     18.94860        -0.002648      0.001171     -0.000632
     -0.86020      6.98833      1.68131         0.001086     -0.000894      0.000269
     -0.85009      6.97863      8.63688         0.000758     -0.000240      0.000779
     -0.86413      6.99321     15.51288        -0.001214      0.000402      0.001465
      5.64763      1.28079      5.14729         0.001363      0.000444      0.000975
      5.65870      1.25327     12.03795         0.000218      0.000139      0.000003
      5.63927      1.27880     18.95514         0.000488     -0.001795     -0.000309
      5.02693      1.02744      1.64305         0.000757      0.000965      0.000055
      4.99682      1.03299      8.47536        -0.003620      0.000344     -0.002747
      5.04068      1.02899     15.50206        -0.000809     -0.000065     -0.000233
     -0.25186      7.24442      5.09546         0.000738      0.001313      0.002184
     -0.14329      7.18730     12.03972        -0.002983      0.001649      0.004003
     -0.24701      7.23820     18.91456         0.000232      0.000095     -0.000849
      6.14871      3.83121      1.63410         0.000643      0.000916     -0.000093
      6.11935      3.84178      8.45468         0.001825      0.000615     -0.001766
      6.15104      3.86646     15.46201         0.000984      0.000826     -0.001640
     -1.36939      4.41120      5.08529         0.000823      0.001216      0.001279
     -1.35115      4.54261     12.11218        -0.000367     -0.003132      0.004332
     -1.36936      4.43096     18.93998         0.000468      0.000699     -0.000326
      3.15189      3.39703      1.64048        -0.000157     -0.000682      0.000028
      3.16014      3.43590      8.53957         0.001763      0.006577      0.003674
      3.10450      3.39074     15.42313        -0.002063     -0.001223     -0.003710
      1.62143      4.84933      5.09951         0.000121     -0.001697      0.001087
      1.60396      4.75394     12.26244         0.001050      0.003501      0.009561
      1.61579      4.86225     18.94245        -0.000662     -0.001085      0.000076
      4.77582      8.26494      1.91153         0.000478      0.000797      0.000822
      4.73888      8.22938      9.06388        -0.003773     -0.006861      0.025876
      4.76734      8.26556     15.85410        -0.000310     -0.000233      0.001663
      4.77627      8.25351      5.36848         0.001152      0.001102     -0.001723
      0.08837      0.25858     11.87413        -0.006436     -0.013005     -0.003698
      4.77650      8.26435     19.16307         0.000109      0.000088     -0.000101
      1.19315      2.06358      1.66186         0.000273      0.000899      0.000252
      1.18433      2.03692      8.55713         0.000226      0.000191      0.002675
      1.17259      2.02213     15.52423        -0.001185     -0.000682     -0.002761
      3.57525      6.19147      5.10188         0.000346      0.000841     -0.000155
      3.55915      6.11913     12.11765         0.000447      0.003487      0.003506
      3.57408      6.19026     18.96630         0.000098     -0.000287      0.000989
      2.38437      8.26742      1.66224         0.000333      0.000890      0.000165
      7.10786      0.01987      8.52977        -0.002868      0.002816      0.001918
      7.18807      0.01067     15.54463        -0.000362      0.000013      0.001009
     -2.38927      8.26417      5.09192         0.000816      0.001439     -0.000518
     -2.15855      8.24477     12.04825        -0.004647      0.000429      0.000269
     -2.37776      8.26718     18.96000         0.000352      0.000954      0.000748
      5.96829      6.19368      1.65773         0.000121      0.000478      0.000081
     -3.46719      6.18633      8.50968         0.008572     -0.000186      0.000084
      5.94191      6.22292     15.53654        -0.000080      0.000144      0.000694
      8.35611      2.05112      5.09496        -0.000249      0.000668      0.000325
      7.97190      2.28047     12.04592         0.003306     -0.003982      0.000661
      8.35329      2.06986     18.96279        -0.000425      0.000220      0.000595
      0.00989      5.51320      6.83395         0.002209      0.000817     -0.000173
      0.01112      5.57755     13.85001        -0.001346      0.001807      0.001729
      0.00169      5.51886     20.69379         0.000262      0.000831      0.000437
      4.75687      2.77750      6.78674        -0.000358      0.003954     -0.000975
      4.74253      2.73370     13.78926         0.000215     -0.000074     -0.000952
      4.77158      2.74794     20.66595         0.000266      0.000527     -0.000004
      4.77763      2.75149      3.38213         0.000788      0.001144      0.000016
      4.75391      2.74673     10.25221         0.001509     -0.001028      0.000436
      4.77587      2.77987     17.25717        -0.000189      0.001256      0.000612
     -0.00417      5.51060      3.36856         0.000381      0.001446      0.000638
      0.04730      5.44076     10.29850         0.000968      0.001266      0.002588
     -0.00325      5.49370     17.24262         0.000219     -0.000363      0.001050
      3.67409      0.24626      1.67199         0.000675      0.002801      0.001158
      3.66090      0.23119      8.59230        -0.000030      0.005354     -0.003279
      3.68562      0.25432     15.51492         0.000339      0.000802      0.005131
      1.10338      8.02033      5.12578         0.000914      0.004077      0.001649
      1.19055      8.00270     12.04086        -0.008678      0.002348      0.001306
      1.10557      8.02008     18.95491        -0.001534      0.004106      0.006873
      7.50022      3.04781      1.67160        -0.000633      0.000808      0.000540
      7.47511      3.07510      8.55930        -0.002681     -0.003730     -0.006919
      7.49038      3.06842     15.49870        -0.001020     -0.000603      0.006590
     -2.71190      5.20686      5.11043        -0.001952     -0.005369     -0.003743
     -2.74461      5.26215     12.05177         0.003111     -0.006330      0.001239
     -2.72135      5.21413     18.96115        -0.001812     -0.003568      0.006879
      3.15408      4.95911      1.67667         0.003307      0.001866      0.002856
      3.16531      4.99916      8.59616        -0.001164      0.001859     -0.016878
      3.14222      4.94985     15.50797        -0.000053      0.002171      0.005314
      1.61299      3.28717      5.13839         0.003229      0.003538      0.001056
      1.60690      3.21730     12.00090         0.004104     -0.001662     -0.000156
      1.61657      3.29944     18.95152         0.004877      0.001405      0.008173
      4.76583      8.22765      6.34604         0.000899      0.000470      0.000262
      0.41026      1.08184     12.40348        -0.001762     -0.008663     -0.025445
     -4.76985      8.27002     20.14191         0.000217      0.000604      0.000011
      4.77593      8.26075      2.88979         0.000458      0.000843      0.000692
      0.14712      0.44370     10.88858        -0.013398     -0.033255     -0.027955
     -4.77591      8.27239     16.83370         0.000104      0.000526      0.001406
      4.41363      7.49956      9.63179        -0.014719     -0.036772     -0.016062
 -----------------------------------------------------------------------------------
    total drift:                                0.001894     -0.002358     -0.005155


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.68766069 eV

  energy  without entropy=     -941.68766069  energy(sigma->0) =     -941.68766069
 
 d Force = 0.1194105E-02[ 0.117E-02, 0.122E-02]  d Energy = 0.1203368E-02-0.926E-05
 d Force = 0.1467691E+00[ 0.147E+00, 0.146E+00]  d Ewald  = 0.1467755E+00-0.637E-05


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


    POTLOK:  cpu time    0.06: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.49381     -4.11624     -0.07652
     -4.11624    -51.15110      0.20721
     -0.07652      0.20721    -49.70958
  FORCES: max atom, RMS     0.045463    0.007983
  FORCE total and by dimension    0.092060    0.036772
  Stress total and by dimension   86.447162   51.151104
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.409E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.8475
 eigenvalue spectrum of G is  7.1261  7.1261  0.5689  0.5689


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


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

 real space projection operators:
  total allocation   :      61449.91 KBytes
  max/ min on nodes  :       5757.62       4789.47

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.99: real time   10.04


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.2009421E-01  (-0.1480598E+01)
 number of electron     864.0000035 magnetization 
 augmentation part      122.8845504 magnetization 

 Broyden mixing:
  rms(total) = 0.73433E-01    rms(broyden)= 0.72903E-01
  rms(prec ) = 0.75027E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.07562565
  -Hartree energ DENC   =    -17322.74796855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95419023
  PAW double counting   =    101788.02332890  -101784.52708529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.36280659
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66756648 eV

  energy without entropy =     -941.66756648  energy(sigma->0) =     -941.66756648


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2993983E-01  (-0.3327416E-01)
 number of electron     864.0000035 magnetization 
 augmentation part      122.8850405 magnetization 

 Broyden mixing:
  rms(total) = 0.39056E-01    rms(broyden)= 0.38933E-01
  rms(prec ) = 0.40767E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9710
  0.9710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.07562565
  -Hartree energ DENC   =    -17322.49550900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93940788
  PAW double counting   =    101793.19797062  -101789.72064015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61151049
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69750631 eV

  energy without entropy =     -941.69750631  energy(sigma->0) =     -941.69750631


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  5021
 total energy-change (2. order) : 0.2490934E-02  (-0.9675215E-03)
 number of electron     864.0000035 magnetization 
 augmentation part      122.8844806 magnetization 

 Broyden mixing:
  rms(total) = 0.24257E-01    rms(broyden)= 0.24242E-01
  rms(prec ) = 0.25379E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6502
  1.0276  2.2728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.07562565
  -Hartree energ DENC   =    -17322.54160976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94574781
  PAW double counting   =    101789.54745797  -101786.07985250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.55953372
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69501538 eV

  energy without entropy =     -941.69501538  energy(sigma->0) =     -941.69501538


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) : 0.4717965E-03  (-0.7229444E-03)
 number of electron     864.0000035 magnetization 
 augmentation part      122.8838522 magnetization 

 Broyden mixing:
  rms(total) = 0.67318E-02    rms(broyden)= 0.67202E-02
  rms(prec ) = 0.71579E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4135
  2.2727  0.9839  0.9839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.07562565
  -Hartree energ DENC   =    -17322.57412584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95363877
  PAW double counting   =    101782.93229350  -101779.47331759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.52580725
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69454358 eV

  energy without entropy =     -941.69454358  energy(sigma->0) =     -941.69454358


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




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


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

 eigenvalue-minimisations  :  6609
 total energy-change (2. order) : 0.1769474E-03  (-0.4087198E-04)
 number of electron     864.0000035 magnetization 
 augmentation part      122.8836425 magnetization 

 Broyden mixing:
  rms(total) = 0.28855E-02    rms(broyden)= 0.28840E-02
  rms(prec ) = 0.30720E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4036
  2.3206  0.9088  1.1926  1.1926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.07562565
  -Hartree energ DENC   =    -17322.53158753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95092009
  PAW double counting   =    101782.69991458  -101779.23828669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.56810191
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69436664 eV

  energy without entropy =     -941.69436664  energy(sigma->0) =     -941.69436664


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




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


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

 eigenvalue-minimisations  :  6800
 total energy-change (2. order) :-0.1007138E-06  (-0.1769310E-04)
 number of electron     864.0000035 magnetization 
 augmentation part      122.8834509 magnetization 

 Broyden mixing:
  rms(total) = 0.13490E-02    rms(broyden)= 0.13477E-02
  rms(prec ) = 0.14501E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4857
  2.5169  0.9984  1.0670  1.4230  1.4230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.07562565
  -Hartree energ DENC   =    -17322.51892725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95021961
  PAW double counting   =    101782.35085257  -101778.88458793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.58469857
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69436674 eV

  energy without entropy =     -941.69436674  energy(sigma->0) =     -941.69436674


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




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


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

 eigenvalue-minimisations  :  6452
 total energy-change (2. order) :-0.4899674E-05  (-0.8340903E-05)
 number of electron     864.0000035 magnetization 
 augmentation part      122.8833216 magnetization 

 Broyden mixing:
  rms(total) = 0.11973E-02    rms(broyden)= 0.11968E-02
  rms(prec ) = 0.12871E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4405
  2.5994  2.0640  0.9738  0.9738  1.0159  1.0159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.07562565
  -Hartree energ DENC   =    -17322.52977282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95126961
  PAW double counting   =    101782.26498179  -101778.79516370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.57846134
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69437164 eV

  energy without entropy =     -941.69437164  energy(sigma->0) =     -941.69437164


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




----------------------------------------- Iteration    7(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.09: real time    1.09
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.51

 eigenvalue-minimisations  :  6151
 total energy-change (2. order) : 0.1366687E-05  (-0.3519254E-05)
 number of electron     864.0000035 magnetization 
 augmentation part      122.8832254 magnetization 

 Broyden mixing:
  rms(total) = 0.21237E-03    rms(broyden)= 0.21134E-03
  rms(prec ) = 0.23996E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4383
  2.6056  1.8729  1.5186  1.0148  1.0148  1.1410  0.9003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.07562565
  -Hartree energ DENC   =    -17322.52600223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95104847
  PAW double counting   =    101782.25150399  -101778.77900946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.58468586
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69437027 eV

  energy without entropy =     -941.69437027  energy(sigma->0) =     -941.69437027


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




----------------------------------------- Iteration    7(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.67: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.03

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2965098E-06  (-0.5220266E-06)
 number of electron     864.0000035 magnetization 
 augmentation part      122.8832254 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.07562565
  -Hartree energ DENC   =    -17322.52415794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95100052
  PAW double counting   =    101782.25738015  -101778.78400976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.58735837
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69437057 eV

  energy without entropy =     -941.69437057  energy(sigma->0) =     -941.69437057


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




 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 -71.2489       2 -71.6235       3 -71.5845       4 -71.3762       5 -71.7990
       6 -71.2427       7 -71.2388       8 -71.6163       9 -71.6127      10 -71.4080
      11 -71.7562      12 -71.2565      13 -71.2511      14 -71.5213      15 -71.5944
      16 -71.3738      17 -72.1017      18 -71.2429      19 -71.3333      20 -71.8076
      21 -71.3072      22 -71.2339      23 -71.6421      24 -71.4548      25 -71.3431
      26 -71.7279      27 -71.3170      28 -71.2265      29 -71.7008      30 -71.4356
      31 -71.3340      32 -71.7655      33 -71.3231      34 -71.2359      35 -71.7072
      36 -71.4523      37 -71.4652      38 -71.8112      39 -71.7820      40 -71.6086
      41 -72.0515      42 -71.5192      43 -71.4701      44 -71.7553      45 -71.7475
      46 -71.6135      47 -71.9831      48 -71.5168      49 -71.4688      50 -71.8100
      51 -71.7775      52 -71.5867      53 -72.1168      54 -71.5036      55 -71.4446
      56 -71.8575      57 -71.7135      58 -71.5601      59 -72.1319      60 -71.4882
      61 -71.4412      62 -71.8159      63 -71.6992      64 -71.5561      65 -72.0637
      66 -71.4979      67 -71.4498      68 -71.7717      69 -71.7387      70 -71.5725
      71 -72.0634      72 -71.4933      73 -70.9218      74 -71.4987      75 -71.0928
      76 -71.0786      77 -73.4871      78 -70.9750      79 -44.3442      80 -44.9022
      81 -44.6897      82 -44.4510      83 -45.2641      84 -44.3771      85 -44.3163
      86 -44.7408      87 -44.5268      88 -44.4603      89 -44.9500      90 -44.3798
      91 -44.3183      92 -44.8084      93 -44.5354      94 -44.4455      95 -45.0839
      96 -44.3691      97 -44.8641      98 -44.9159      99 -44.6448     100 -44.7165
     101 -45.0359     102 -44.5679     103 -44.7085     104 -45.0853     105 -44.8060
     106 -44.6131     107 -45.0413     108 -44.7281     109 -86.2837     110 -86.6629
     111 -86.5585     112 -86.3975     113 -86.8845     114 -86.3218     115 -86.2799
     116 -86.6609     117 -86.5639     118 -86.4128     119 -86.8236     120 -86.3320
     121 -86.2867     122 -86.6330     123 -86.5658     124 -86.4112     125 -86.9172
     126 -86.3309     127 -35.8303     128 -36.6204     129 -35.6922     130 -35.6507
     131 -36.5893     132 -35.7217     133 -36.2716
 
 
 
 E-fermi :   2.2826     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3785      2.00000
      2     -36.2285      2.00000
      3     -36.1958      2.00000
      4     -36.1564      2.00000
      5     -36.1512      2.00000
      6     -36.0901      2.00000
      7     -36.0483      2.00000
      8     -36.0162      2.00000
      9     -35.9722      2.00000
     10     -35.9322      2.00000
     11     -35.9160      2.00000
     12     -35.8682      2.00000
     13     -35.8489      2.00000
     14     -35.8462      2.00000
     15     -35.8162      2.00000
     16     -35.8093      2.00000
     17     -35.7585      2.00000
     18     -35.7301      2.00000
     19     -35.6872      2.00000
     20     -35.6616      2.00000
     21     -35.6533      2.00000
     22     -35.5842      2.00000
     23     -35.5752      2.00000
     24     -35.5696      2.00000
     25     -35.5047      2.00000
     26     -35.5015      2.00000
     27     -35.4939      2.00000
     28     -35.4671      2.00000
     29     -35.4437      2.00000
     30     -35.4408      2.00000
     31     -18.6303      2.00000
     32     -18.5866      2.00000
     33     -18.5490      2.00000
     34     -18.4000      2.00000
     35     -18.3561      2.00000
     36     -18.3016      2.00000
     37     -18.2747      2.00000
     38     -18.2505      2.00000
     39     -18.2364      2.00000
     40     -18.1897      2.00000
     41     -18.1313      2.00000
     42     -18.0816      2.00000
     43     -18.0709      2.00000
     44     -18.0685      2.00000
     45     -18.0128      2.00000
     46     -18.0057      2.00000
     47     -17.9792      2.00000
     48     -17.8974      2.00000
     49     -17.8949      2.00000
     50     -17.6743      2.00000
     51     -17.5694      2.00000
     52     -17.5206      2.00000
     53     -17.5171      2.00000
     54     -17.4725      2.00000
     55     -17.4330      2.00000
     56     -17.4152      2.00000
     57     -17.3926      2.00000
     58     -17.3562      2.00000
     59     -17.3416      2.00000
     60     -17.3202      2.00000
     61     -17.3003      2.00000
     62     -17.2885      2.00000
     63     -17.2842      2.00000
     64     -17.2598      2.00000
     65     -17.2402      2.00000
     66     -17.2284      2.00000
     67     -17.1961      2.00000
     68     -17.1778      2.00000
     69     -17.1688      2.00000
     70     -17.1583      2.00000
     71     -17.1521      2.00000
     72     -17.1418      2.00000
     73     -17.1327      2.00000
     74     -17.1296      2.00000
     75     -17.1065      2.00000
     76     -17.0975      2.00000
     77     -17.0884      2.00000
     78     -17.0748      2.00000
     79     -17.0587      2.00000
     80     -17.0544      2.00000
     81     -17.0502      2.00000
     82     -17.0337      2.00000
     83     -17.0217      2.00000
     84     -17.0061      2.00000
     85     -17.0000      2.00000
     86     -16.9873      2.00000
     87     -16.9814      2.00000
     88     -16.9709      2.00000
     89     -16.9624      2.00000
     90     -16.9594      2.00000
     91     -16.9522      2.00000
     92     -16.9466      2.00000
     93     -16.9408      2.00000
     94     -16.9240      2.00000
     95     -16.9065      2.00000
     96     -16.8999      2.00000
     97     -16.8814      2.00000
     98     -16.8750      2.00000
     99     -16.8699      2.00000
    100     -16.8577      2.00000
    101     -16.8421      2.00000
    102     -16.8399      2.00000
    103     -16.8266      2.00000
    104     -16.8244      2.00000
    105     -16.8156      2.00000
    106     -16.8070      2.00000
    107     -16.7968      2.00000
    108     -16.7851      2.00000
    109     -16.7787      2.00000
    110     -16.7576      2.00000
    111     -16.7491      2.00000
    112     -16.7380      2.00000
    113     -16.7146      2.00000
    114     -16.7118      2.00000
    115     -16.7090      2.00000
    116     -16.7053      2.00000
    117     -16.6907      2.00000
    118     -16.6885      2.00000
    119     -16.6734      2.00000
    120     -16.6614      2.00000
    121     -16.6466      2.00000
    122     -16.6337      2.00000
    123     -16.6091      2.00000
    124     -16.6060      2.00000
    125     -16.6018      2.00000
    126     -16.5874      2.00000
    127     -16.5768      2.00000
    128     -16.5735      2.00000
    129     -16.5546      2.00000
    130     -16.5533      2.00000
    131     -16.5403      2.00000
    132     -16.4969      2.00000
    133     -16.4954      2.00000
    134     -16.4656      2.00000
    135     -16.4309      2.00000
    136     -16.4300      2.00000
    137     -16.4115      2.00000
    138     -16.3631      2.00000
    139     -16.3554      2.00000
    140     -15.7586      2.00000
    141     -15.6926      2.00000
    142     -15.6812      2.00000
    143     -15.6529      2.00000
    144     -15.5634      2.00000
    145     -15.5130      2.00000
    146     -15.4674      2.00000
    147     -15.4619      2.00000
    148     -15.4467      2.00000
    149     -15.4344      2.00000
    150     -15.4014      2.00000
    151     -15.3798      2.00000
    152     -15.3535      2.00000
    153     -15.3475      2.00000
    154     -15.3440      2.00000
    155     -15.3285      2.00000
    156     -15.3253      2.00000
    157     -15.2911      2.00000
    158     -15.2656      2.00000
    159     -15.2621      2.00000
    160     -15.2322      2.00000
    161     -15.2057      2.00000
    162     -15.1929      2.00000
    163     -15.1876      2.00000
    164     -15.1817      2.00000
    165     -15.1802      2.00000
    166     -15.1657      2.00000
    167     -15.1449      2.00000
    168     -15.1351      2.00000
    169     -15.1283      2.00000
    170     -15.1196      2.00000
    171     -15.1017      2.00000
    172     -15.0978      2.00000
    173     -15.0748      2.00000
    174     -15.0702      2.00000
    175     -15.0692      2.00000
    176     -15.0158      2.00000
    177     -15.0024      2.00000
    178     -15.0008      2.00000
    179     -14.9789      2.00000
    180     -14.9724      2.00000
    181     -14.9697      2.00000
    182     -14.9418      2.00000
    183     -14.9378      2.00000
    184     -14.9333      2.00000
    185     -14.9295      2.00000
    186     -14.9033      2.00000
    187     -14.8757      2.00000
    188     -14.8705      2.00000
    189     -14.8419      2.00000
    190     -14.8386      2.00000
    191     -14.8367      2.00000
    192     -14.7745      2.00000
    193     -14.7701      2.00000
    194     -14.7556      2.00000
    195     -14.6598      2.00000
    196     -14.6335      2.00000
    197     -14.5382      2.00000
    198     -14.4696      2.00000
    199      -6.2443      2.00000
    200      -5.4937      2.00000
    201      -5.2204      2.00000
    202      -5.1758      2.00000
    203      -5.1756      2.00000
    204      -5.1074      2.00000
    205      -5.0084      2.00000
    206      -4.9882      2.00000
    207      -4.9547      2.00000
    208      -4.9106      2.00000
    209      -4.9022      2.00000
    210      -4.8253      2.00000
    211      -4.7703      2.00000
    212      -4.7580      2.00000
    213      -4.6789      2.00000
    214      -4.6719      2.00000
    215      -4.6561      2.00000
    216      -4.6029      2.00000
    217      -4.6012      2.00000
    218      -3.3760      2.00000
    219      -3.3194      2.00000
    220      -3.3039      2.00000
    221      -3.2126      2.00000
    222      -3.1558      2.00000
    223      -3.0997      2.00000
    224      -3.0819      2.00000
    225      -3.0632      2.00000
    226      -3.0542      2.00000
    227      -2.9806      2.00000
    228      -2.9651      2.00000
    229      -2.9625      2.00000
    230      -2.9305      2.00000
    231      -2.9166      2.00000
    232      -2.9063      2.00000
    233      -2.8718      2.00000
    234      -2.8580      2.00000
    235      -2.8537      2.00000
    236      -2.8317      2.00000
    237      -2.8185      2.00000
    238      -2.7983      2.00000
    239      -2.7854      2.00000
    240      -2.7729      2.00000
    241      -2.7637      2.00000
    242      -2.7464      2.00000
    243      -2.7291      2.00000
    244      -2.7082      2.00000
    245      -2.6767      2.00000
    246      -2.6616      2.00000
    247      -2.6419      2.00000
    248      -2.6394      2.00000
    249      -2.6280      2.00000
    250      -2.6114      2.00000
    251      -2.6027      2.00000
    252      -2.5885      2.00000
    253      -2.5495      2.00000
    254      -2.5340      2.00000
    255      -2.5209      2.00000
    256      -2.5115      2.00000
    257      -2.4970      2.00000
    258      -2.4808      2.00000
    259      -2.4605      2.00000
    260      -2.4544      2.00000
    261      -2.3966      2.00000
    262      -2.3850      2.00000
    263      -2.3791      2.00000
    264      -2.3572      2.00000
    265      -2.3528      2.00000
    266      -2.3380      2.00000
    267      -2.3081      2.00000
    268      -2.2958      2.00000
    269      -2.2888      2.00000
    270      -2.2073      2.00000
    271      -2.2033      2.00000
    272      -2.1982      2.00000
    273      -2.1783      2.00000
    274      -2.1743      2.00000
    275      -2.1687      2.00000
    276      -1.9480      2.00000
    277      -1.6418      2.00000
    278      -1.3344      2.00000
    279      -1.2896      2.00000
    280      -1.2507      2.00000
    281      -1.0790      2.00000
    282      -1.0658      2.00000
    283      -1.0147      2.00000
    284      -0.9700      2.00000
    285      -0.9210      2.00000
    286      -0.9116      2.00000
    287      -0.8815      2.00000
    288      -0.8660      2.00000
    289      -0.8496      2.00000
    290      -0.8260      2.00000
    291      -0.7576      2.00000
    292      -0.7536      2.00000
    293      -0.7177      2.00000
    294      -0.7127      2.00000
    295      -0.6838      2.00000
    296      -0.6539      2.00000
    297      -0.6399      2.00000
    298      -0.6249      2.00000
    299      -0.6080      2.00000
    300      -0.5896      2.00000
    301      -0.5753      2.00000
    302      -0.5632      2.00000
    303      -0.5539      2.00000
    304      -0.5363      2.00000
    305      -0.5182      2.00000
    306      -0.4990      2.00000
    307      -0.4507      2.00000
    308      -0.4362      2.00000
    309      -0.4143      2.00000
    310      -0.4103      2.00000
    311      -0.4042      2.00000
    312      -0.3917      2.00000
    313      -0.3855      2.00000
    314      -0.3782      2.00000
    315      -0.3706      2.00000
    316      -0.3566      2.00000
    317      -0.3170      2.00000
    318      -0.3097      2.00000
    319      -0.2938      2.00000
    320      -0.2845      2.00000
    321      -0.2652      2.00000
    322      -0.2585      2.00000
    323      -0.2331      2.00000
    324      -0.2291      2.00000
    325      -0.1920      2.00000
    326      -0.1838      2.00000
    327      -0.1342      2.00000
    328      -0.1294      2.00000
    329      -0.1201      2.00000
    330      -0.1133      2.00000
    331      -0.1022      2.00000
    332      -0.0975      2.00000
    333      -0.0783      2.00000
    334      -0.0676      2.00000
    335      -0.0360      2.00000
    336      -0.0083      2.00000
    337      -0.0011      2.00000
    338       0.0175      2.00000
    339       0.0645      2.00000
    340       0.0752      2.00000
    341       0.0972      2.00000
    342       0.1451      2.00000
    343       0.1509      2.00000
    344       0.1570      2.00000
    345       0.1753      2.00000
    346       0.2077      2.00000
    347       0.2208      2.00000
    348       0.2262      2.00000
    349       0.2601      2.00000
    350       0.2651      2.00000
    351       0.2700      2.00000
    352       0.2759      2.00000
    353       0.2835      2.00000
    354       0.3080      2.00000
    355       0.3610      2.00000
    356       0.3672      2.00000
    357       0.3780      2.00000
    358       0.3896      2.00000
    359       0.4001      2.00000
    360       0.4310      2.00000
    361       0.4376      2.00000
    362       0.4436      2.00000
    363       0.5074      2.00000
    364       0.5111      2.00000
    365       0.5571      2.00000
    366       0.6347      2.00000
    367       0.6374      2.00000
    368       0.7394      2.00000
    369       0.7672      2.00000
    370       0.7952      2.00000
    371       0.8729      2.00000
    372       0.8952      2.00000
    373       0.9199      2.00000
    374       0.9782      2.00000
    375       0.9923      2.00000
    376       1.0025      2.00000
    377       1.0211      2.00000
    378       1.0302      2.00000
    379       1.0594      2.00000
    380       1.0635      2.00000
    381       1.0884      2.00000
    382       1.1051      2.00000
    383       1.1305      2.00000
    384       1.1539      2.00000
    385       1.1654      2.00000
    386       1.1718      2.00000
    387       1.1921      2.00000
    388       1.1993      2.00000
    389       1.2118      2.00000
    390       1.2301      2.00000
    391       1.2530      2.00000
    392       1.2733      2.00000
    393       1.2830      2.00000
    394       1.2963      2.00000
    395       1.3089      2.00000
    396       1.3170      2.00000
    397       1.3383      2.00000
    398       1.3588      2.00000
    399       1.3984      2.00000
    400       1.4172      2.00000
    401       1.4268      2.00000
    402       1.4430      2.00000
    403       1.4485      2.00000
    404       1.4673      2.00000
    405       1.4727      2.00000
    406       1.4757      2.00000
    407       1.4977      2.00000
    408       1.5118      2.00000
    409       1.5226      2.00000
    410       1.5593      2.00000
    411       1.5673      2.00000
    412       1.5746      2.00000
    413       1.6004      2.00000
    414       1.6100      2.00000
    415       1.6299      2.00000
    416       1.6407      2.00000
    417       1.6580      2.00000
    418       1.6875      2.00000
    419       1.7041      2.00000
    420       1.7258      2.00000
    421       1.7302      2.00000
    422       1.7610      2.00000
    423       1.7656      2.00000
    424       1.8213      2.00000
    425       1.8276      2.00000
    426       1.8481      2.00000
    427       1.8999      2.00000
    428       1.9008      2.00000
    429       1.9234      2.00000
    430       1.9762      2.00000
    431       1.9815      2.00000
    432       1.9953      2.00000
    433       7.0165      0.00000
    434       7.6781      0.00000
    435       7.7302      0.00000
    436       8.1139      0.00000
    437       8.1604      0.00000
    438       8.2586      0.00000
    439       8.3652      0.00000
    440       8.4168      0.00000
    441       8.4424      0.00000
    442       8.4884      0.00000
    443       8.5122      0.00000
    444       8.5339      0.00000
    445       8.5697      0.00000
    446       8.5894      0.00000
    447       8.6077      0.00000
    448       8.6338      0.00000
    449       8.7002      0.00000
    450       8.7037      0.00000
    451       8.7360      0.00000
    452       8.7527      0.00000
    453       8.7693      0.00000
    454       8.7977      0.00000
    455       8.8358      0.00000
    456       8.8500      0.00000
    457       8.8795      0.00000
    458       8.8916      0.00000
    459       8.9154      0.00000
    460       8.9285      0.00000
    461       8.9334      0.00000
    462       8.9382      0.00000
    463       8.9638      0.00000
    464       8.9726      0.00000
    465       8.9876      0.00000
    466       8.9953      0.00000
    467       9.0309      0.00000
    468       9.0526      0.00000
    469       9.0760      0.00000
    470       9.1070      0.00000
    471       9.1340      0.00000
    472       9.1805      0.00000
    473       9.1897      0.00000
    474       9.2106      0.00000
    475       9.2189      0.00000
    476       9.2324      0.00000
    477       9.2344      0.00000
    478       9.2621      0.00000
    479       9.2686      0.00000
    480       9.2917      0.00000
    481       9.2977      0.00000
    482       9.3014      0.00000
    483       9.3136      0.00000
    484       9.3266      0.00000
    485       9.3549      0.00000
    486       9.3843      0.00000
    487       9.3923      0.00000
    488       9.4131      0.00000
    489       9.4341      0.00000
    490       9.4439      0.00000
    491       9.4626      0.00000
    492       9.4679      0.00000
    493       9.4802      0.00000
    494       9.4879      0.00000
    495       9.5048      0.00000
    496       9.5182      0.00000
    497       9.5268      0.00000
    498       9.5531      0.00000
    499       9.5619      0.00000
    500       9.5923      0.00000
    501       9.6096      0.00000
    502       9.6179      0.00000
    503       9.6274      0.00000
    504       9.6418      0.00000
    505       9.6530      0.00000
    506       9.6661      0.00000
    507       9.6781      0.00000
    508       9.6840      0.00000
    509       9.6879      0.00000
    510       9.7167      0.00000
    511       9.7266      0.00000
    512       9.7359      0.00000
    513       9.7629      0.00000
    514       9.7665      0.00000
    515       9.7841      0.00000
    516       9.8013      0.00000
    517       9.8138      0.00000
    518       9.8303      0.00000
    519       9.8509      0.00000
    520       9.8603      0.00000
    521       9.8769      0.00000
    522       9.9045      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3785      2.00000
      2     -36.2285      2.00000
      3     -36.1958      2.00000
      4     -36.1564      2.00000
      5     -36.1512      2.00000
      6     -36.0901      2.00000
      7     -36.0483      2.00000
      8     -36.0162      2.00000
      9     -35.9722      2.00000
     10     -35.9322      2.00000
     11     -35.9160      2.00000
     12     -35.8682      2.00000
     13     -35.8489      2.00000
     14     -35.8462      2.00000
     15     -35.8162      2.00000
     16     -35.8093      2.00000
     17     -35.7585      2.00000
     18     -35.7301      2.00000
     19     -35.6872      2.00000
     20     -35.6616      2.00000
     21     -35.6533      2.00000
     22     -35.5842      2.00000
     23     -35.5752      2.00000
     24     -35.5695      2.00000
     25     -35.5047      2.00000
     26     -35.5014      2.00000
     27     -35.4938      2.00000
     28     -35.4671      2.00000
     29     -35.4437      2.00000
     30     -35.4407      2.00000
     31     -18.6610      2.00000
     32     -18.6127      2.00000
     33     -18.5060      2.00000
     34     -18.4256      2.00000
     35     -18.3443      2.00000
     36     -18.3290      2.00000
     37     -18.2670      2.00000
     38     -18.2466      2.00000
     39     -18.2059      2.00000
     40     -18.1568      2.00000
     41     -18.1228      2.00000
     42     -18.0856      2.00000
     43     -18.0824      2.00000
     44     -18.0512      2.00000
     45     -18.0251      2.00000
     46     -18.0093      2.00000
     47     -17.9759      2.00000
     48     -17.9197      2.00000
     49     -17.8652      2.00000
     50     -17.6339      2.00000
     51     -17.6015      2.00000
     52     -17.5080      2.00000
     53     -17.4953      2.00000
     54     -17.4679      2.00000
     55     -17.4494      2.00000
     56     -17.4340      2.00000
     57     -17.3829      2.00000
     58     -17.3607      2.00000
     59     -17.3331      2.00000
     60     -17.3162      2.00000
     61     -17.3041      2.00000
     62     -17.2802      2.00000
     63     -17.2672      2.00000
     64     -17.2562      2.00000
     65     -17.2288      2.00000
     66     -17.2209      2.00000
     67     -17.2040      2.00000
     68     -17.2013      2.00000
     69     -17.1796      2.00000
     70     -17.1639      2.00000
     71     -17.1543      2.00000
     72     -17.1403      2.00000
     73     -17.1341      2.00000
     74     -17.1277      2.00000
     75     -17.1150      2.00000
     76     -17.1088      2.00000
     77     -17.0975      2.00000
     78     -17.0771      2.00000
     79     -17.0672      2.00000
     80     -17.0596      2.00000
     81     -17.0543      2.00000
     82     -17.0309      2.00000
     83     -17.0252      2.00000
     84     -17.0195      2.00000
     85     -17.0043      2.00000
     86     -16.9894      2.00000
     87     -16.9820      2.00000
     88     -16.9767      2.00000
     89     -16.9669      2.00000
     90     -16.9621      2.00000
     91     -16.9519      2.00000
     92     -16.9416      2.00000
     93     -16.9372      2.00000
     94     -16.9258      2.00000
     95     -16.9100      2.00000
     96     -16.8996      2.00000
     97     -16.8885      2.00000
     98     -16.8757      2.00000
     99     -16.8590      2.00000
    100     -16.8446      2.00000
    101     -16.8413      2.00000
    102     -16.8359      2.00000
    103     -16.8316      2.00000
    104     -16.8220      2.00000
    105     -16.8199      2.00000
    106     -16.8078      2.00000
    107     -16.7960      2.00000
    108     -16.7760      2.00000
    109     -16.7695      2.00000
    110     -16.7635      2.00000
    111     -16.7497      2.00000
    112     -16.7400      2.00000
    113     -16.7316      2.00000
    114     -16.7228      2.00000
    115     -16.7158      2.00000
    116     -16.7119      2.00000
    117     -16.7022      2.00000
    118     -16.6801      2.00000
    119     -16.6666      2.00000
    120     -16.6538      2.00000
    121     -16.6318      2.00000
    122     -16.6265      2.00000
    123     -16.6090      2.00000
    124     -16.6038      2.00000
    125     -16.6001      2.00000
    126     -16.5863      2.00000
    127     -16.5835      2.00000
    128     -16.5708      2.00000
    129     -16.5588      2.00000
    130     -16.5508      2.00000
    131     -16.5381      2.00000
    132     -16.5107      2.00000
    133     -16.4851      2.00000
    134     -16.4697      2.00000
    135     -16.4429      2.00000
    136     -16.4151      2.00000
    137     -16.3976      2.00000
    138     -16.3771      2.00000
    139     -16.3574      2.00000
    140     -15.7515      2.00000
    141     -15.7086      2.00000
    142     -15.6859      2.00000
    143     -15.6105      2.00000
    144     -15.5520      2.00000
    145     -15.5111      2.00000
    146     -15.4929      2.00000
    147     -15.4810      2.00000
    148     -15.4485      2.00000
    149     -15.4145      2.00000
    150     -15.4069      2.00000
    151     -15.3796      2.00000
    152     -15.3723      2.00000
    153     -15.3595      2.00000
    154     -15.3382      2.00000
    155     -15.3236      2.00000
    156     -15.3100      2.00000
    157     -15.2910      2.00000
    158     -15.2675      2.00000
    159     -15.2549      2.00000
    160     -15.2323      2.00000
    161     -15.2216      2.00000
    162     -15.2098      2.00000
    163     -15.1977      2.00000
    164     -15.1900      2.00000
    165     -15.1793      2.00000
    166     -15.1547      2.00000
    167     -15.1525      2.00000
    168     -15.1448      2.00000
    169     -15.1279      2.00000
    170     -15.1182      2.00000
    171     -15.0941      2.00000
    172     -15.0799      2.00000
    173     -15.0662      2.00000
    174     -15.0620      2.00000
    175     -15.0575      2.00000
    176     -15.0482      2.00000
    177     -15.0231      2.00000
    178     -15.0128      2.00000
    179     -15.0051      2.00000
    180     -14.9785      2.00000
    181     -14.9611      2.00000
    182     -14.9529      2.00000
    183     -14.9376      2.00000
    184     -14.9244      2.00000
    185     -14.9009      2.00000
    186     -14.8963      2.00000
    187     -14.8767      2.00000
    188     -14.8640      2.00000
    189     -14.8441      2.00000
    190     -14.8376      2.00000
    191     -14.8035      2.00000
    192     -14.7837      2.00000
    193     -14.7676      2.00000
    194     -14.7457      2.00000
    195     -14.6458      2.00000
    196     -14.6233      2.00000
    197     -14.5273      2.00000
    198     -14.4738      2.00000
    199      -6.2535      2.00000
    200      -5.3835      2.00000
    201      -5.2852      2.00000
    202      -5.2005      2.00000
    203      -5.1223      2.00000
    204      -5.0518      2.00000
    205      -5.0233      2.00000
    206      -4.9921      2.00000
    207      -4.9515      2.00000
    208      -4.9193      2.00000
    209      -4.9034      2.00000
    210      -4.8201      2.00000
    211      -4.8015      2.00000
    212      -4.7762      2.00000
    213      -4.7132      2.00000
    214      -4.6852      2.00000
    215      -4.6671      2.00000
    216      -4.6136      2.00000
    217      -4.5465      2.00000
    218      -3.5846      2.00000
    219      -3.4229      2.00000
    220      -3.3468      2.00000
    221      -3.2668      2.00000
    222      -3.1558      2.00000
    223      -3.1400      2.00000
    224      -3.1210      2.00000
    225      -3.1083      2.00000
    226      -3.0772      2.00000
    227      -3.0329      2.00000
    228      -3.0106      2.00000
    229      -2.9774      2.00000
    230      -2.9736      2.00000
    231      -2.9511      2.00000
    232      -2.9244      2.00000
    233      -2.9090      2.00000
    234      -2.8767      2.00000
    235      -2.8446      2.00000
    236      -2.8375      2.00000
    237      -2.8111      2.00000
    238      -2.7944      2.00000
    239      -2.7666      2.00000
    240      -2.7583      2.00000
    241      -2.7465      2.00000
    242      -2.7402      2.00000
    243      -2.7188      2.00000
    244      -2.7061      2.00000
    245      -2.6802      2.00000
    246      -2.6732      2.00000
    247      -2.6499      2.00000
    248      -2.6217      2.00000
    249      -2.6076      2.00000
    250      -2.6027      2.00000
    251      -2.5820      2.00000
    252      -2.5633      2.00000
    253      -2.5428      2.00000
    254      -2.5281      2.00000
    255      -2.5132      2.00000
    256      -2.5107      2.00000
    257      -2.4962      2.00000
    258      -2.4530      2.00000
    259      -2.4495      2.00000
    260      -2.4039      2.00000
    261      -2.3905      2.00000
    262      -2.3822      2.00000
    263      -2.3629      2.00000
    264      -2.3378      2.00000
    265      -2.3279      2.00000
    266      -2.2897      2.00000
    267      -2.2674      2.00000
    268      -2.2393      2.00000
    269      -2.2256      2.00000
    270      -2.2206      2.00000
    271      -2.1796      2.00000
    272      -2.1464      2.00000
    273      -2.1264      2.00000
    274      -2.0974      2.00000
    275      -2.0647      2.00000
    276      -1.9481      2.00000
    277      -1.6354      2.00000
    278      -1.3372      2.00000
    279      -1.1999      2.00000
    280      -1.0820      2.00000
    281      -1.0769      2.00000
    282      -1.0113      2.00000
    283      -0.9768      2.00000
    284      -0.9540      2.00000
    285      -0.9244      2.00000
    286      -0.8680      2.00000
    287      -0.8256      2.00000
    288      -0.8143      2.00000
    289      -0.8095      2.00000
    290      -0.7747      2.00000
    291      -0.7701      2.00000
    292      -0.7414      2.00000
    293      -0.7177      2.00000
    294      -0.7141      2.00000
    295      -0.6765      2.00000
    296      -0.6680      2.00000
    297      -0.6581      2.00000
    298      -0.6360      2.00000
    299      -0.6172      2.00000
    300      -0.6045      2.00000
    301      -0.5909      2.00000
    302      -0.5713      2.00000
    303      -0.5531      2.00000
    304      -0.5329      2.00000
    305      -0.5168      2.00000
    306      -0.4879      2.00000
    307      -0.4798      2.00000
    308      -0.4544      2.00000
    309      -0.4467      2.00000
    310      -0.4251      2.00000
    311      -0.3929      2.00000
    312      -0.3926      2.00000
    313      -0.3700      2.00000
    314      -0.3660      2.00000
    315      -0.3555      2.00000
    316      -0.3269      2.00000
    317      -0.3180      2.00000
    318      -0.3127      2.00000
    319      -0.3021      2.00000
    320      -0.2930      2.00000
    321      -0.2635      2.00000
    322      -0.2402      2.00000
    323      -0.2354      2.00000
    324      -0.2279      2.00000
    325      -0.2176      2.00000
    326      -0.2065      2.00000
    327      -0.1804      2.00000
    328      -0.1603      2.00000
    329      -0.1552      2.00000
    330      -0.1325      2.00000
    331      -0.1262      2.00000
    332      -0.1103      2.00000
    333      -0.0763      2.00000
    334      -0.0618      2.00000
    335      -0.0520      2.00000
    336      -0.0153      2.00000
    337       0.0002      2.00000
    338       0.0083      2.00000
    339       0.0346      2.00000
    340       0.0388      2.00000
    341       0.0538      2.00000
    342       0.0814      2.00000
    343       0.0890      2.00000
    344       0.1156      2.00000
    345       0.1511      2.00000
    346       0.1590      2.00000
    347       0.1953      2.00000
    348       0.2090      2.00000
    349       0.2151      2.00000
    350       0.2316      2.00000
    351       0.2480      2.00000
    352       0.2764      2.00000
    353       0.2935      2.00000
    354       0.3231      2.00000
    355       0.3288      2.00000
    356       0.3709      2.00000
    357       0.4056      2.00000
    358       0.4140      2.00000
    359       0.4465      2.00000
    360       0.4626      2.00000
    361       0.4772      2.00000
    362       0.5157      2.00000
    363       0.5368      2.00000
    364       0.5684      2.00000
    365       0.6252      2.00000
    366       0.6711      2.00000
    367       0.6910      2.00000
    368       0.7052      2.00000
    369       0.7095      2.00000
    370       0.7443      2.00000
    371       0.8249      2.00000
    372       0.8792      2.00000
    373       0.9155      2.00000
    374       0.9514      2.00000
    375       0.9773      2.00000
    376       0.9870      2.00000
    377       1.0448      2.00000
    378       1.0606      2.00000
    379       1.0736      2.00000
    380       1.0883      2.00000
    381       1.1064      2.00000
    382       1.1206      2.00000
    383       1.1326      2.00000
    384       1.1650      2.00000
    385       1.1956      2.00000
    386       1.2110      2.00000
    387       1.2200      2.00000
    388       1.2380      2.00000
    389       1.2449      2.00000
    390       1.2606      2.00000
    391       1.2682      2.00000
    392       1.2800      2.00000
    393       1.2952      2.00000
    394       1.3135      2.00000
    395       1.3222      2.00000
    396       1.3287      2.00000
    397       1.3497      2.00000
    398       1.3694      2.00000
    399       1.3948      2.00000
    400       1.4027      2.00000
    401       1.4065      2.00000
    402       1.4246      2.00000
    403       1.4444      2.00000
    404       1.4518      2.00000
    405       1.4602      2.00000
    406       1.4643      2.00000
    407       1.4856      2.00000
    408       1.4997      2.00000
    409       1.5088      2.00000
    410       1.5146      2.00000
    411       1.5583      2.00000
    412       1.5613      2.00000
    413       1.5842      2.00000
    414       1.5882      2.00000
    415       1.6018      2.00000
    416       1.6141      2.00000
    417       1.6262      2.00000
    418       1.6469      2.00000
    419       1.6778      2.00000
    420       1.7109      2.00000
    421       1.7216      2.00000
    422       1.7396      2.00000
    423       1.7482      2.00000
    424       1.7621      2.00000
    425       1.7721      2.00000
    426       1.7987      2.00000
    427       1.8286      2.00000
    428       1.8805      2.00000
    429       1.9227      2.00000
    430       1.9368      2.00000
    431       1.9928      2.00000
    432       2.0299      2.00000
    433       7.5966      0.00000
    434       7.9543      0.00000
    435       8.0523      0.00000
    436       8.1013      0.00000
    437       8.1792      0.00000
    438       8.2075      0.00000
    439       8.2849      0.00000
    440       8.3924      0.00000
    441       8.3955      0.00000
    442       8.4504      0.00000
    443       8.4766      0.00000
    444       8.4989      0.00000
    445       8.5518      0.00000
    446       8.6007      0.00000
    447       8.6107      0.00000
    448       8.6421      0.00000
    449       8.6531      0.00000
    450       8.6738      0.00000
    451       8.6946      0.00000
    452       8.7489      0.00000
    453       8.7729      0.00000
    454       8.8054      0.00000
    455       8.8096      0.00000
    456       8.8198      0.00000
    457       8.8478      0.00000
    458       8.8702      0.00000
    459       8.8907      0.00000
    460       8.9113      0.00000
    461       8.9226      0.00000
    462       8.9680      0.00000
    463       8.9880      0.00000
    464       8.9982      0.00000
    465       9.0183      0.00000
    466       9.0525      0.00000
    467       9.0794      0.00000
    468       9.0905      0.00000
    469       9.1113      0.00000
    470       9.1226      0.00000
    471       9.1504      0.00000
    472       9.1577      0.00000
    473       9.1643      0.00000
    474       9.1721      0.00000
    475       9.2024      0.00000
    476       9.2141      0.00000
    477       9.2426      0.00000
    478       9.2504      0.00000
    479       9.2596      0.00000
    480       9.2843      0.00000
    481       9.2891      0.00000
    482       9.2958      0.00000
    483       9.3059      0.00000
    484       9.3285      0.00000
    485       9.3489      0.00000
    486       9.3586      0.00000
    487       9.3679      0.00000
    488       9.3850      0.00000
    489       9.3951      0.00000
    490       9.4107      0.00000
    491       9.4297      0.00000
    492       9.4386      0.00000
    493       9.4525      0.00000
    494       9.4703      0.00000
    495       9.4974      0.00000
    496       9.5052      0.00000
    497       9.5224      0.00000
    498       9.5380      0.00000
    499       9.5403      0.00000
    500       9.5663      0.00000
    501       9.5772      0.00000
    502       9.5837      0.00000
    503       9.5941      0.00000
    504       9.5978      0.00000
    505       9.6197      0.00000
    506       9.6311      0.00000
    507       9.6503      0.00000
    508       9.6586      0.00000
    509       9.6726      0.00000
    510       9.6779      0.00000
    511       9.6881      0.00000
    512       9.7041      0.00000
    513       9.7105      0.00000
    514       9.7310      0.00000
    515       9.7615      0.00000
    516       9.7639      0.00000
    517       9.7960      0.00000
    518       9.8134      0.00000
    519       9.8319      0.00000
    520       9.8478      0.00000
    521       9.8622      0.00000
    522       9.8988      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3785      2.00000
      2     -36.2285      2.00000
      3     -36.1958      2.00000
      4     -36.1564      2.00000
      5     -36.1512      2.00000
      6     -36.0901      2.00000
      7     -36.0483      2.00000
      8     -36.0162      2.00000
      9     -35.9722      2.00000
     10     -35.9322      2.00000
     11     -35.9160      2.00000
     12     -35.8682      2.00000
     13     -35.8489      2.00000
     14     -35.8462      2.00000
     15     -35.8162      2.00000
     16     -35.8093      2.00000
     17     -35.7585      2.00000
     18     -35.7301      2.00000
     19     -35.6872      2.00000
     20     -35.6616      2.00000
     21     -35.6533      2.00000
     22     -35.5842      2.00000
     23     -35.5752      2.00000
     24     -35.5695      2.00000
     25     -35.5047      2.00000
     26     -35.5014      2.00000
     27     -35.4938      2.00000
     28     -35.4671      2.00000
     29     -35.4437      2.00000
     30     -35.4407      2.00000
     31     -18.6696      2.00000
     32     -18.5661      2.00000
     33     -18.5456      2.00000
     34     -18.4143      2.00000
     35     -18.3655      2.00000
     36     -18.3248      2.00000
     37     -18.2598      2.00000
     38     -18.2525      2.00000
     39     -18.2031      2.00000
     40     -18.1597      2.00000
     41     -18.1296      2.00000
     42     -18.0866      2.00000
     43     -18.0756      2.00000
     44     -18.0518      2.00000
     45     -18.0253      2.00000
     46     -18.0046      2.00000
     47     -17.9767      2.00000
     48     -17.9265      2.00000
     49     -17.8644      2.00000
     50     -17.6127      2.00000
     51     -17.5828      2.00000
     52     -17.5252      2.00000
     53     -17.5051      2.00000
     54     -17.4479      2.00000
     55     -17.4298      2.00000
     56     -17.4107      2.00000
     57     -17.4094      2.00000
     58     -17.3618      2.00000
     59     -17.3567      2.00000
     60     -17.3293      2.00000
     61     -17.3152      2.00000
     62     -17.2935      2.00000
     63     -17.2653      2.00000
     64     -17.2480      2.00000
     65     -17.2322      2.00000
     66     -17.2160      2.00000
     67     -17.2047      2.00000
     68     -17.2039      2.00000
     69     -17.1954      2.00000
     70     -17.1647      2.00000
     71     -17.1425      2.00000
     72     -17.1384      2.00000
     73     -17.1324      2.00000
     74     -17.1190      2.00000
     75     -17.1128      2.00000
     76     -17.1047      2.00000
     77     -17.0889      2.00000
     78     -17.0804      2.00000
     79     -17.0706      2.00000
     80     -17.0657      2.00000
     81     -17.0425      2.00000
     82     -17.0357      2.00000
     83     -17.0280      2.00000
     84     -17.0170      2.00000
     85     -17.0008      2.00000
     86     -17.0002      2.00000
     87     -16.9895      2.00000
     88     -16.9790      2.00000
     89     -16.9662      2.00000
     90     -16.9606      2.00000
     91     -16.9480      2.00000
     92     -16.9426      2.00000
     93     -16.9347      2.00000
     94     -16.9241      2.00000
     95     -16.9102      2.00000
     96     -16.8936      2.00000
     97     -16.8890      2.00000
     98     -16.8843      2.00000
     99     -16.8712      2.00000
    100     -16.8512      2.00000
    101     -16.8401      2.00000
    102     -16.8336      2.00000
    103     -16.8315      2.00000
    104     -16.8233      2.00000
    105     -16.8148      2.00000
    106     -16.8057      2.00000
    107     -16.7972      2.00000
    108     -16.7703      2.00000
    109     -16.7669      2.00000
    110     -16.7527      2.00000
    111     -16.7468      2.00000
    112     -16.7416      2.00000
    113     -16.7299      2.00000
    114     -16.7191      2.00000
    115     -16.7119      2.00000
    116     -16.7068      2.00000
    117     -16.7026      2.00000
    118     -16.6938      2.00000
    119     -16.6740      2.00000
    120     -16.6514      2.00000
    121     -16.6379      2.00000
    122     -16.6253      2.00000
    123     -16.6138      2.00000
    124     -16.6018      2.00000
    125     -16.5953      2.00000
    126     -16.5901      2.00000
    127     -16.5829      2.00000
    128     -16.5662      2.00000
    129     -16.5544      2.00000
    130     -16.5521      2.00000
    131     -16.5363      2.00000
    132     -16.5109      2.00000
    133     -16.4889      2.00000
    134     -16.4667      2.00000
    135     -16.4413      2.00000
    136     -16.4098      2.00000
    137     -16.3988      2.00000
    138     -16.3831      2.00000
    139     -16.3531      2.00000
    140     -15.7388      2.00000
    141     -15.6933      2.00000
    142     -15.6798      2.00000
    143     -15.6251      2.00000
    144     -15.5599      2.00000
    145     -15.5063      2.00000
    146     -15.4993      2.00000
    147     -15.4872      2.00000
    148     -15.4393      2.00000
    149     -15.4297      2.00000
    150     -15.4247      2.00000
    151     -15.3855      2.00000
    152     -15.3631      2.00000
    153     -15.3507      2.00000
    154     -15.3466      2.00000
    155     -15.3314      2.00000
    156     -15.3071      2.00000
    157     -15.2876      2.00000
    158     -15.2735      2.00000
    159     -15.2571      2.00000
    160     -15.2243      2.00000
    161     -15.2130      2.00000
    162     -15.2083      2.00000
    163     -15.1939      2.00000
    164     -15.1864      2.00000
    165     -15.1855      2.00000
    166     -15.1627      2.00000
    167     -15.1515      2.00000
    168     -15.1444      2.00000
    169     -15.1216      2.00000
    170     -15.1134      2.00000
    171     -15.1017      2.00000
    172     -15.0841      2.00000
    173     -15.0616      2.00000
    174     -15.0593      2.00000
    175     -15.0551      2.00000
    176     -15.0535      2.00000
    177     -15.0161      2.00000
    178     -15.0129      2.00000
    179     -15.0042      2.00000
    180     -14.9765      2.00000
    181     -14.9633      2.00000
    182     -14.9488      2.00000
    183     -14.9399      2.00000
    184     -14.9198      2.00000
    185     -14.9025      2.00000
    186     -14.9001      2.00000
    187     -14.8798      2.00000
    188     -14.8606      2.00000
    189     -14.8469      2.00000
    190     -14.8392      2.00000
    191     -14.8024      2.00000
    192     -14.7806      2.00000
    193     -14.7706      2.00000
    194     -14.7441      2.00000
    195     -14.6460      2.00000
    196     -14.6237      2.00000
    197     -14.5275      2.00000
    198     -14.4738      2.00000
    199      -6.2511      2.00000
    200      -5.3751      2.00000
    201      -5.2801      2.00000
    202      -5.2250      2.00000
    203      -5.1238      2.00000
    204      -5.0486      2.00000
    205      -5.0124      2.00000
    206      -4.9907      2.00000
    207      -4.9502      2.00000
    208      -4.9229      2.00000
    209      -4.9061      2.00000
    210      -4.8151      2.00000
    211      -4.8016      2.00000
    212      -4.7752      2.00000
    213      -4.7072      2.00000
    214      -4.6875      2.00000
    215      -4.6691      2.00000
    216      -4.6165      2.00000
    217      -4.5479      2.00000
    218      -3.5675      2.00000
    219      -3.3951      2.00000
    220      -3.2883      2.00000
    221      -3.2829      2.00000
    222      -3.1671      2.00000
    223      -3.1506      2.00000
    224      -3.1468      2.00000
    225      -3.1192      2.00000
    226      -3.0776      2.00000
    227      -3.0376      2.00000
    228      -3.0131      2.00000
    229      -2.9769      2.00000
    230      -2.9704      2.00000
    231      -2.9642      2.00000
    232      -2.9617      2.00000
    233      -2.9204      2.00000
    234      -2.8906      2.00000
    235      -2.8800      2.00000
    236      -2.8277      2.00000
    237      -2.8064      2.00000
    238      -2.7970      2.00000
    239      -2.7683      2.00000
    240      -2.7546      2.00000
    241      -2.7411      2.00000
    242      -2.7219      2.00000
    243      -2.7153      2.00000
    244      -2.7076      2.00000
    245      -2.6879      2.00000
    246      -2.6832      2.00000
    247      -2.6620      2.00000
    248      -2.6394      2.00000
    249      -2.6250      2.00000
    250      -2.5984      2.00000
    251      -2.5808      2.00000
    252      -2.5524      2.00000
    253      -2.5351      2.00000
    254      -2.5316      2.00000
    255      -2.5056      2.00000
    256      -2.4937      2.00000
    257      -2.4844      2.00000
    258      -2.4543      2.00000
    259      -2.4205      2.00000
    260      -2.4103      2.00000
    261      -2.3897      2.00000
    262      -2.3847      2.00000
    263      -2.3653      2.00000
    264      -2.3347      2.00000
    265      -2.2977      2.00000
    266      -2.2924      2.00000
    267      -2.2822      2.00000
    268      -2.2342      2.00000
    269      -2.2238      2.00000
    270      -2.2161      2.00000
    271      -2.1745      2.00000
    272      -2.1458      2.00000
    273      -2.1238      2.00000
    274      -2.0994      2.00000
    275      -2.0648      2.00000
    276      -1.9483      2.00000
    277      -1.6354      2.00000
    278      -1.2742      2.00000
    279      -1.1960      2.00000
    280      -1.1148      2.00000
    281      -1.0852      2.00000
    282      -1.0273      2.00000
    283      -0.9625      2.00000
    284      -0.9501      2.00000
    285      -0.9318      2.00000
    286      -0.8700      2.00000
    287      -0.8484      2.00000
    288      -0.8164      2.00000
    289      -0.8110      2.00000
    290      -0.7870      2.00000
    291      -0.7586      2.00000
    292      -0.7356      2.00000
    293      -0.7249      2.00000
    294      -0.7112      2.00000
    295      -0.6927      2.00000
    296      -0.6824      2.00000
    297      -0.6480      2.00000
    298      -0.6236      2.00000
    299      -0.6173      2.00000
    300      -0.6063      2.00000
    301      -0.5741      2.00000
    302      -0.5732      2.00000
    303      -0.5552      2.00000
    304      -0.5333      2.00000
    305      -0.5286      2.00000
    306      -0.4874      2.00000
    307      -0.4692      2.00000
    308      -0.4644      2.00000
    309      -0.4569      2.00000
    310      -0.4283      2.00000
    311      -0.4062      2.00000
    312      -0.4010      2.00000
    313      -0.3692      2.00000
    314      -0.3645      2.00000
    315      -0.3508      2.00000
    316      -0.3329      2.00000
    317      -0.3199      2.00000
    318      -0.3114      2.00000
    319      -0.2971      2.00000
    320      -0.2786      2.00000
    321      -0.2756      2.00000
    322      -0.2447      2.00000
    323      -0.2395      2.00000
    324      -0.2362      2.00000
    325      -0.2183      2.00000
    326      -0.2051      2.00000
    327      -0.1731      2.00000
    328      -0.1559      2.00000
    329      -0.1381      2.00000
    330      -0.1357      2.00000
    331      -0.1326      2.00000
    332      -0.1199      2.00000
    333      -0.0757      2.00000
    334      -0.0598      2.00000
    335      -0.0377      2.00000
    336      -0.0195      2.00000
    337      -0.0035      2.00000
    338       0.0027      2.00000
    339       0.0265      2.00000
    340       0.0435      2.00000
    341       0.0577      2.00000
    342       0.0746      2.00000
    343       0.0856      2.00000
    344       0.1286      2.00000
    345       0.1564      2.00000
    346       0.1752      2.00000
    347       0.1821      2.00000
    348       0.2057      2.00000
    349       0.2219      2.00000
    350       0.2385      2.00000
    351       0.2539      2.00000
    352       0.2717      2.00000
    353       0.3028      2.00000
    354       0.3238      2.00000
    355       0.3311      2.00000
    356       0.3681      2.00000
    357       0.3931      2.00000
    358       0.4162      2.00000
    359       0.4400      2.00000
    360       0.4646      2.00000
    361       0.4848      2.00000
    362       0.5091      2.00000
    363       0.5335      2.00000
    364       0.5645      2.00000
    365       0.6276      2.00000
    366       0.6753      2.00000
    367       0.6866      2.00000
    368       0.7084      2.00000
    369       0.7138      2.00000
    370       0.7673      2.00000
    371       0.8279      2.00000
    372       0.8625      2.00000
    373       0.9192      2.00000
    374       0.9632      2.00000
    375       0.9832      2.00000
    376       1.0159      2.00000
    377       1.0324      2.00000
    378       1.0536      2.00000
    379       1.0758      2.00000
    380       1.0815      2.00000
    381       1.1106      2.00000
    382       1.1178      2.00000
    383       1.1393      2.00000
    384       1.1634      2.00000
    385       1.1840      2.00000
    386       1.2027      2.00000
    387       1.2179      2.00000
    388       1.2310      2.00000
    389       1.2545      2.00000
    390       1.2624      2.00000
    391       1.2734      2.00000
    392       1.2853      2.00000
    393       1.2935      2.00000
    394       1.3173      2.00000
    395       1.3294      2.00000
    396       1.3399      2.00000
    397       1.3566      2.00000
    398       1.3810      2.00000
    399       1.3979      2.00000
    400       1.4023      2.00000
    401       1.4101      2.00000
    402       1.4190      2.00000
    403       1.4288      2.00000
    404       1.4456      2.00000
    405       1.4646      2.00000
    406       1.4733      2.00000
    407       1.4809      2.00000
    408       1.4884      2.00000
    409       1.4963      2.00000
    410       1.5063      2.00000
    411       1.5486      2.00000
    412       1.5569      2.00000
    413       1.5773      2.00000
    414       1.5864      2.00000
    415       1.5980      2.00000
    416       1.6187      2.00000
    417       1.6274      2.00000
    418       1.6684      2.00000
    419       1.6794      2.00000
    420       1.7150      2.00000
    421       1.7247      2.00000
    422       1.7305      2.00000
    423       1.7457      2.00000
    424       1.7611      2.00000
    425       1.7769      2.00000
    426       1.8004      2.00000
    427       1.8289      2.00000
    428       1.8824      2.00000
    429       1.9174      2.00000
    430       1.9388      2.00000
    431       1.9951      2.00000
    432       2.0304      2.00000
    433       7.6224      0.00000
    434       7.9495      0.00000
    435       8.0714      0.00000
    436       8.1173      0.00000
    437       8.1315      0.00000
    438       8.1865      0.00000
    439       8.3076      0.00000
    440       8.3898      0.00000
    441       8.4038      0.00000
    442       8.4320      0.00000
    443       8.4609      0.00000
    444       8.4805      0.00000
    445       8.5228      0.00000
    446       8.5790      0.00000
    447       8.6148      0.00000
    448       8.6189      0.00000
    449       8.6474      0.00000
    450       8.7079      0.00000
    451       8.7374      0.00000
    452       8.7686      0.00000
    453       8.7901      0.00000
    454       8.7959      0.00000
    455       8.8181      0.00000
    456       8.8300      0.00000
    457       8.8511      0.00000
    458       8.9026      0.00000
    459       8.9131      0.00000
    460       8.9174      0.00000
    461       8.9466      0.00000
    462       8.9556      0.00000
    463       8.9718      0.00000
    464       8.9944      0.00000
    465       9.0293      0.00000
    466       9.0430      0.00000
    467       9.0693      0.00000
    468       9.0793      0.00000
    469       9.1043      0.00000
    470       9.1224      0.00000
    471       9.1285      0.00000
    472       9.1403      0.00000
    473       9.1615      0.00000
    474       9.1823      0.00000
    475       9.1952      0.00000
    476       9.2055      0.00000
    477       9.2415      0.00000
    478       9.2441      0.00000
    479       9.2589      0.00000
    480       9.2810      0.00000
    481       9.2858      0.00000
    482       9.3015      0.00000
    483       9.3126      0.00000
    484       9.3270      0.00000
    485       9.3392      0.00000
    486       9.3522      0.00000
    487       9.3615      0.00000
    488       9.3785      0.00000
    489       9.3827      0.00000
    490       9.4081      0.00000
    491       9.4276      0.00000
    492       9.4532      0.00000
    493       9.4600      0.00000
    494       9.4710      0.00000
    495       9.4896      0.00000
    496       9.5039      0.00000
    497       9.5161      0.00000
    498       9.5311      0.00000
    499       9.5461      0.00000
    500       9.5523      0.00000
    501       9.5724      0.00000
    502       9.5830      0.00000
    503       9.5837      0.00000
    504       9.5982      0.00000
    505       9.6170      0.00000
    506       9.6241      0.00000
    507       9.6397      0.00000
    508       9.6546      0.00000
    509       9.6597      0.00000
    510       9.6676      0.00000
    511       9.6859      0.00000
    512       9.6942      0.00000
    513       9.7141      0.00000
    514       9.7369      0.00000
    515       9.7574      0.00000
    516       9.7790      0.00000
    517       9.7972      0.00000
    518       9.8075      0.00000
    519       9.8180      0.00000
    520       9.8579      0.00000
    521       9.8771      0.00000
    522       9.8838      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3785      2.00000
      2     -36.2285      2.00000
      3     -36.1958      2.00000
      4     -36.1564      2.00000
      5     -36.1512      2.00000
      6     -36.0901      2.00000
      7     -36.0483      2.00000
      8     -36.0161      2.00000
      9     -35.9722      2.00000
     10     -35.9322      2.00000
     11     -35.9160      2.00000
     12     -35.8682      2.00000
     13     -35.8489      2.00000
     14     -35.8462      2.00000
     15     -35.8162      2.00000
     16     -35.8094      2.00000
     17     -35.7585      2.00000
     18     -35.7301      2.00000
     19     -35.6872      2.00000
     20     -35.6616      2.00000
     21     -35.6533      2.00000
     22     -35.5842      2.00000
     23     -35.5752      2.00000
     24     -35.5695      2.00000
     25     -35.5047      2.00000
     26     -35.5014      2.00000
     27     -35.4938      2.00000
     28     -35.4671      2.00000
     29     -35.4437      2.00000
     30     -35.4407      2.00000
     31     -18.6505      2.00000
     32     -18.5672      2.00000
     33     -18.5546      2.00000
     34     -18.4288      2.00000
     35     -18.3362      2.00000
     36     -18.3249      2.00000
     37     -18.2702      2.00000
     38     -18.2450      2.00000
     39     -18.2082      2.00000
     40     -18.1621      2.00000
     41     -18.1599      2.00000
     42     -18.0861      2.00000
     43     -18.0769      2.00000
     44     -18.0554      2.00000
     45     -18.0268      2.00000
     46     -18.0036      2.00000
     47     -17.9808      2.00000
     48     -17.9261      2.00000
     49     -17.8622      2.00000
     50     -17.6306      2.00000
     51     -17.5419      2.00000
     52     -17.5115      2.00000
     53     -17.5011      2.00000
     54     -17.4945      2.00000
     55     -17.4543      2.00000
     56     -17.3882      2.00000
     57     -17.3723      2.00000
     58     -17.3461      2.00000
     59     -17.3294      2.00000
     60     -17.3220      2.00000
     61     -17.2994      2.00000
     62     -17.2980      2.00000
     63     -17.2786      2.00000
     64     -17.2736      2.00000
     65     -17.2413      2.00000
     66     -17.2276      2.00000
     67     -17.2068      2.00000
     68     -17.2028      2.00000
     69     -17.1915      2.00000
     70     -17.1727      2.00000
     71     -17.1523      2.00000
     72     -17.1423      2.00000
     73     -17.1306      2.00000
     74     -17.1225      2.00000
     75     -17.1063      2.00000
     76     -17.0994      2.00000
     77     -17.0955      2.00000
     78     -17.0735      2.00000
     79     -17.0671      2.00000
     80     -17.0552      2.00000
     81     -17.0528      2.00000
     82     -17.0396      2.00000
     83     -17.0309      2.00000
     84     -17.0169      2.00000
     85     -17.0044      2.00000
     86     -16.9915      2.00000
     87     -16.9820      2.00000
     88     -16.9756      2.00000
     89     -16.9646      2.00000
     90     -16.9614      2.00000
     91     -16.9580      2.00000
     92     -16.9414      2.00000
     93     -16.9386      2.00000
     94     -16.9239      2.00000
     95     -16.9006      2.00000
     96     -16.8934      2.00000
     97     -16.8856      2.00000
     98     -16.8815      2.00000
     99     -16.8695      2.00000
    100     -16.8610      2.00000
    101     -16.8453      2.00000
    102     -16.8421      2.00000
    103     -16.8318      2.00000
    104     -16.8236      2.00000
    105     -16.8147      2.00000
    106     -16.8085      2.00000
    107     -16.7874      2.00000
    108     -16.7728      2.00000
    109     -16.7641      2.00000
    110     -16.7556      2.00000
    111     -16.7449      2.00000
    112     -16.7437      2.00000
    113     -16.7269      2.00000
    114     -16.7196      2.00000
    115     -16.7145      2.00000
    116     -16.7111      2.00000
    117     -16.7048      2.00000
    118     -16.6861      2.00000
    119     -16.6690      2.00000
    120     -16.6401      2.00000
    121     -16.6398      2.00000
    122     -16.6284      2.00000
    123     -16.6149      2.00000
    124     -16.6053      2.00000
    125     -16.5968      2.00000
    126     -16.5872      2.00000
    127     -16.5843      2.00000
    128     -16.5721      2.00000
    129     -16.5523      2.00000
    130     -16.5492      2.00000
    131     -16.5392      2.00000
    132     -16.5124      2.00000
    133     -16.4838      2.00000
    134     -16.4654      2.00000
    135     -16.4469      2.00000
    136     -16.4122      2.00000
    137     -16.3981      2.00000
    138     -16.3795      2.00000
    139     -16.3547      2.00000
    140     -15.7672      2.00000
    141     -15.6871      2.00000
    142     -15.6589      2.00000
    143     -15.6166      2.00000
    144     -15.5618      2.00000
    145     -15.5118      2.00000
    146     -15.5007      2.00000
    147     -15.4801      2.00000
    148     -15.4528      2.00000
    149     -15.4393      2.00000
    150     -15.4062      2.00000
    151     -15.3753      2.00000
    152     -15.3545      2.00000
    153     -15.3436      2.00000
    154     -15.3383      2.00000
    155     -15.3325      2.00000
    156     -15.3169      2.00000
    157     -15.2896      2.00000
    158     -15.2644      2.00000
    159     -15.2558      2.00000
    160     -15.2347      2.00000
    161     -15.2231      2.00000
    162     -15.2099      2.00000
    163     -15.1924      2.00000
    164     -15.1917      2.00000
    165     -15.1866      2.00000
    166     -15.1598      2.00000
    167     -15.1469      2.00000
    168     -15.1450      2.00000
    169     -15.1300      2.00000
    170     -15.1205      2.00000
    171     -15.0943      2.00000
    172     -15.0836      2.00000
    173     -15.0680      2.00000
    174     -15.0572      2.00000
    175     -15.0536      2.00000
    176     -15.0531      2.00000
    177     -15.0188      2.00000
    178     -15.0133      2.00000
    179     -15.0082      2.00000
    180     -14.9770      2.00000
    181     -14.9665      2.00000
    182     -14.9487      2.00000
    183     -14.9341      2.00000
    184     -14.9258      2.00000
    185     -14.8990      2.00000
    186     -14.8965      2.00000
    187     -14.8825      2.00000
    188     -14.8645      2.00000
    189     -14.8421      2.00000
    190     -14.8389      2.00000
    191     -14.8041      2.00000
    192     -14.7789      2.00000
    193     -14.7717      2.00000
    194     -14.7449      2.00000
    195     -14.6452      2.00000
    196     -14.6233      2.00000
    197     -14.5273      2.00000
    198     -14.4738      2.00000
    199      -6.2454      2.00000
    200      -5.4001      2.00000
    201      -5.2823      2.00000
    202      -5.1886      2.00000
    203      -5.1358      2.00000
    204      -5.0481      2.00000
    205      -5.0072      2.00000
    206      -4.9983      2.00000
    207      -4.9526      2.00000
    208      -4.9222      2.00000
    209      -4.9029      2.00000
    210      -4.8174      2.00000
    211      -4.7955      2.00000
    212      -4.7840      2.00000
    213      -4.7084      2.00000
    214      -4.6894      2.00000
    215      -4.6643      2.00000
    216      -4.6145      2.00000
    217      -4.5473      2.00000
    218      -3.5430      2.00000
    219      -3.3781      2.00000
    220      -3.2943      2.00000
    221      -3.2661      2.00000
    222      -3.1708      2.00000
    223      -3.1477      2.00000
    224      -3.1168      2.00000
    225      -3.0959      2.00000
    226      -3.0662      2.00000
    227      -3.0431      2.00000
    228      -3.0296      2.00000
    229      -3.0058      2.00000
    230      -2.9782      2.00000
    231      -2.9753      2.00000
    232      -2.9435      2.00000
    233      -2.9302      2.00000
    234      -2.8797      2.00000
    235      -2.8571      2.00000
    236      -2.8200      2.00000
    237      -2.8075      2.00000
    238      -2.7700      2.00000
    239      -2.7646      2.00000
    240      -2.7547      2.00000
    241      -2.7439      2.00000
    242      -2.7341      2.00000
    243      -2.7236      2.00000
    244      -2.6979      2.00000
    245      -2.6863      2.00000
    246      -2.6751      2.00000
    247      -2.6493      2.00000
    248      -2.6399      2.00000
    249      -2.6217      2.00000
    250      -2.5982      2.00000
    251      -2.5907      2.00000
    252      -2.5798      2.00000
    253      -2.5500      2.00000
    254      -2.5333      2.00000
    255      -2.5269      2.00000
    256      -2.5115      2.00000
    257      -2.4875      2.00000
    258      -2.4514      2.00000
    259      -2.4338      2.00000
    260      -2.4250      2.00000
    261      -2.4040      2.00000
    262      -2.3853      2.00000
    263      -2.3611      2.00000
    264      -2.3527      2.00000
    265      -2.3313      2.00000
    266      -2.2889      2.00000
    267      -2.2756      2.00000
    268      -2.2413      2.00000
    269      -2.2198      2.00000
    270      -2.2156      2.00000
    271      -2.1791      2.00000
    272      -2.1458      2.00000
    273      -2.1266      2.00000
    274      -2.0960      2.00000
    275      -2.0601      2.00000
    276      -1.9498      2.00000
    277      -1.6352      2.00000
    278      -1.3792      2.00000
    279      -1.2061      2.00000
    280      -1.0999      2.00000
    281      -1.0509      2.00000
    282      -1.0057      2.00000
    283      -0.9880      2.00000
    284      -0.9437      2.00000
    285      -0.9183      2.00000
    286      -0.8579      2.00000
    287      -0.8461      2.00000
    288      -0.8165      2.00000
    289      -0.7960      2.00000
    290      -0.7730      2.00000
    291      -0.7535      2.00000
    292      -0.7360      2.00000
    293      -0.7293      2.00000
    294      -0.7018      2.00000
    295      -0.6888      2.00000
    296      -0.6768      2.00000
    297      -0.6489      2.00000
    298      -0.6428      2.00000
    299      -0.6236      2.00000
    300      -0.6055      2.00000
    301      -0.6029      2.00000
    302      -0.5778      2.00000
    303      -0.5568      2.00000
    304      -0.5373      2.00000
    305      -0.5104      2.00000
    306      -0.4934      2.00000
    307      -0.4685      2.00000
    308      -0.4571      2.00000
    309      -0.4444      2.00000
    310      -0.4410      2.00000
    311      -0.4019      2.00000
    312      -0.3906      2.00000
    313      -0.3664      2.00000
    314      -0.3499      2.00000
    315      -0.3448      2.00000
    316      -0.3291      2.00000
    317      -0.3181      2.00000
    318      -0.3118      2.00000
    319      -0.2966      2.00000
    320      -0.2833      2.00000
    321      -0.2655      2.00000
    322      -0.2472      2.00000
    323      -0.2328      2.00000
    324      -0.2221      2.00000
    325      -0.2193      2.00000
    326      -0.1964      2.00000
    327      -0.1780      2.00000
    328      -0.1642      2.00000
    329      -0.1406      2.00000
    330      -0.1331      2.00000
    331      -0.1214      2.00000
    332      -0.1031      2.00000
    333      -0.0842      2.00000
    334      -0.0714      2.00000
    335      -0.0411      2.00000
    336      -0.0194      2.00000
    337      -0.0103      2.00000
    338       0.0026      2.00000
    339       0.0399      2.00000
    340       0.0540      2.00000
    341       0.0598      2.00000
    342       0.0889      2.00000
    343       0.0970      2.00000
    344       0.1180      2.00000
    345       0.1483      2.00000
    346       0.1822      2.00000
    347       0.1885      2.00000
    348       0.2044      2.00000
    349       0.2170      2.00000
    350       0.2380      2.00000
    351       0.2461      2.00000
    352       0.2741      2.00000
    353       0.2995      2.00000
    354       0.3261      2.00000
    355       0.3315      2.00000
    356       0.3725      2.00000
    357       0.3944      2.00000
    358       0.4177      2.00000
    359       0.4379      2.00000
    360       0.4674      2.00000
    361       0.4840      2.00000
    362       0.5115      2.00000
    363       0.5338      2.00000
    364       0.5627      2.00000
    365       0.6262      2.00000
    366       0.6703      2.00000
    367       0.6924      2.00000
    368       0.7019      2.00000
    369       0.7149      2.00000
    370       0.7997      2.00000
    371       0.8475      2.00000
    372       0.8848      2.00000
    373       0.9189      2.00000
    374       0.9286      2.00000
    375       0.9615      2.00000
    376       1.0063      2.00000
    377       1.0464      2.00000
    378       1.0697      2.00000
    379       1.0814      2.00000
    380       1.0882      2.00000
    381       1.0955      2.00000
    382       1.1126      2.00000
    383       1.1212      2.00000
    384       1.1477      2.00000
    385       1.1931      2.00000
    386       1.1998      2.00000
    387       1.2198      2.00000
    388       1.2289      2.00000
    389       1.2401      2.00000
    390       1.2631      2.00000
    391       1.2706      2.00000
    392       1.2878      2.00000
    393       1.3064      2.00000
    394       1.3198      2.00000
    395       1.3289      2.00000
    396       1.3308      2.00000
    397       1.3431      2.00000
    398       1.3668      2.00000
    399       1.3866      2.00000
    400       1.4021      2.00000
    401       1.4050      2.00000
    402       1.4102      2.00000
    403       1.4346      2.00000
    404       1.4448      2.00000
    405       1.4680      2.00000
    406       1.4774      2.00000
    407       1.4833      2.00000
    408       1.4914      2.00000
    409       1.5083      2.00000
    410       1.5153      2.00000
    411       1.5602      2.00000
    412       1.5632      2.00000
    413       1.5788      2.00000
    414       1.5887      2.00000
    415       1.5975      2.00000
    416       1.6189      2.00000
    417       1.6310      2.00000
    418       1.6485      2.00000
    419       1.6803      2.00000
    420       1.7118      2.00000
    421       1.7143      2.00000
    422       1.7299      2.00000
    423       1.7491      2.00000
    424       1.7637      2.00000
    425       1.7777      2.00000
    426       1.7986      2.00000
    427       1.8248      2.00000
    428       1.8855      2.00000
    429       1.9211      2.00000
    430       1.9386      2.00000
    431       1.9948      2.00000
    432       2.0279      2.00000
    433       7.5568      0.00000
    434       7.9498      0.00000
    435       8.0393      0.00000
    436       8.1014      0.00000
    437       8.1391      0.00000
    438       8.1671      0.00000
    439       8.3325      0.00000
    440       8.3511      0.00000
    441       8.4031      0.00000
    442       8.4313      0.00000
    443       8.4933      0.00000
    444       8.5123      0.00000
    445       8.5386      0.00000
    446       8.5758      0.00000
    447       8.6345      0.00000
    448       8.6500      0.00000
    449       8.6539      0.00000
    450       8.6855      0.00000
    451       8.7418      0.00000
    452       8.7486      0.00000
    453       8.7649      0.00000
    454       8.8004      0.00000
    455       8.8229      0.00000
    456       8.8310      0.00000
    457       8.8513      0.00000
    458       8.8757      0.00000
    459       8.9093      0.00000
    460       8.9285      0.00000
    461       8.9510      0.00000
    462       8.9813      0.00000
    463       8.9844      0.00000
    464       9.0055      0.00000
    465       9.0235      0.00000
    466       9.0450      0.00000
    467       9.0610      0.00000
    468       9.0982      0.00000
    469       9.1004      0.00000
    470       9.1223      0.00000
    471       9.1459      0.00000
    472       9.1581      0.00000
    473       9.1733      0.00000
    474       9.1822      0.00000
    475       9.1979      0.00000
    476       9.2216      0.00000
    477       9.2284      0.00000
    478       9.2391      0.00000
    479       9.2656      0.00000
    480       9.2798      0.00000
    481       9.2957      0.00000
    482       9.2972      0.00000
    483       9.3076      0.00000
    484       9.3257      0.00000
    485       9.3335      0.00000
    486       9.3571      0.00000
    487       9.3711      0.00000
    488       9.3798      0.00000
    489       9.3990      0.00000
    490       9.4214      0.00000
    491       9.4263      0.00000
    492       9.4381      0.00000
    493       9.4537      0.00000
    494       9.4708      0.00000
    495       9.4839      0.00000
    496       9.5060      0.00000
    497       9.5280      0.00000
    498       9.5349      0.00000
    499       9.5500      0.00000
    500       9.5640      0.00000
    501       9.5692      0.00000
    502       9.5755      0.00000
    503       9.5899      0.00000
    504       9.6061      0.00000
    505       9.6155      0.00000
    506       9.6358      0.00000
    507       9.6609      0.00000
    508       9.6694      0.00000
    509       9.6709      0.00000
    510       9.6841      0.00000
    511       9.7022      0.00000
    512       9.7245      0.00000
    513       9.7307      0.00000
    514       9.7464      0.00000
    515       9.7508      0.00000
    516       9.7629      0.00000
    517       9.7811      0.00000
    518       9.7979      0.00000
    519       9.8215      0.00000
    520       9.8564      0.00000
    521       9.8712      0.00000
    522       9.8768      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.34314-16744.36425-15826.83579    26.61919    15.23875     2.06761
  Hartree  5551.01779  5650.23849  6121.26912     9.56858    16.90468     5.32882
  E(xc)   -4053.93496 -4053.13750 -4048.90564     0.21722     0.10566     0.00810
  Local   -1866.95805 -2155.89168 -3505.34799   -25.92586   -36.76810    -9.23762
  n-local -2182.80696 -2181.37173 -2199.60732     0.91829     0.15199     0.36531
  augment  1164.27305  1162.57905  1166.15598    -0.81427     0.35158     0.07183
  Kinetic 15137.32316 15106.68392 15079.53557   -14.83383     4.19896     1.26959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.52561   -51.36022   -49.83259    -4.25068     0.18352    -0.12635
  in kB     -47.45189   -50.22378   -48.72994    -4.15663     0.17946    -0.12355
  external pressure =      -48.80 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.415E+01 0.100E+03   -.112E+03 0.533E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   0.519E-05 0.305E-05 -.339E-03
   0.101E+03 0.361E+01 0.106E+03   -.120E+03 0.379E+01 -.132E+03   0.194E+02 -.741E+01 0.268E+02   0.250E-03 0.454E-03 -.778E-03
   0.105E+03 0.784E+01 0.905E+02   -.122E+03 0.191E+01 -.117E+03   0.170E+02 -.974E+01 0.263E+02   0.317E-03 0.322E-03 0.128E-02
   -.900E+02 0.210E+01 -.969E+02   0.106E+03 -.131E+02 0.123E+03   -.162E+02 0.110E+02 -.266E+02   -.696E-04 -.180E-03 -.147E-04
   -.108E+03 -.660E+01 -.110E+03   0.125E+03 -.221E+01 0.138E+03   -.174E+02 0.881E+01 -.283E+02   -.412E-03 -.325E-04 0.725E-03
   -.874E+02 -.138E+01 -.101E+03   0.104E+03 -.917E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   0.170E-04 -.597E-04 -.461E-03
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.988E+02 -.127E+03   -.643E+00 0.199E+02 0.267E+02   -.344E-04 -.145E-04 -.430E-03
   -.640E+02 0.845E+02 0.102E+03   0.671E+02 -.105E+03 -.129E+03   -.311E+01 0.209E+02 0.268E+02   -.976E-04 -.174E-03 -.903E-03
   -.674E+02 0.901E+02 0.821E+02   0.674E+02 -.111E+03 -.107E+03   -.295E-02 0.207E+02 0.249E+02   -.279E-03 0.357E-03 0.132E-02
   0.448E+02 -.768E+02 -.906E+02   -.432E+02 0.964E+02 0.117E+03   -.165E+01 -.195E+02 -.261E+02   -.598E-04 -.781E-04 -.119E-03
   0.695E+02 -.916E+02 -.109E+03   -.722E+02 0.112E+03 0.136E+03   0.270E+01 -.207E+02 -.274E+02   0.283E-03 -.403E-03 0.790E-03
   0.453E+02 -.760E+02 -.100E+03   -.445E+02 0.958E+02 0.128E+03   -.788E+00 -.198E+02 -.274E+02   0.987E-05 -.560E-04 -.515E-03
   -.425E+02 -.833E+02 0.998E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.104E-03 -.134E-03 -.373E-03
   -.426E+02 -.897E+02 0.102E+03   0.598E+02 0.101E+03 -.129E+03   -.173E+02 -.117E+02 0.269E+02   -.325E-03 -.431E-03 -.828E-03
   -.505E+02 -.928E+02 0.979E+02   0.679E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   -.110E-03 -.664E-03 0.134E-02
   0.431E+02 0.748E+02 -.102E+03   -.605E+02 -.832E+02 0.129E+03   0.174E+02 0.833E+01 -.269E+02   0.428E-04 -.726E-04 0.534E-04
   0.566E+02 0.824E+02 -.119E+03   -.725E+02 -.943E+02 0.144E+03   0.159E+02 0.119E+02 -.252E+02   -.465E-04 0.350E-03 0.859E-03
   0.420E+02 0.774E+02 -.102E+03   -.594E+02 -.870E+02 0.129E+03   0.173E+02 0.957E+01 -.275E+02   -.266E-04 0.931E-04 -.328E-03
   -.933E+02 -.375E+01 0.101E+03   0.111E+03 -.559E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   -.287E-04 -.203E-03 0.718E-03
   -.918E+02 0.602E+01 0.972E+02   0.110E+03 -.157E+02 -.125E+03   -.178E+02 0.966E+01 0.280E+02   -.321E-03 0.148E-03 -.163E-02
   -.916E+02 -.148E+01 0.102E+03   0.109E+03 -.815E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   -.137E-03 -.910E-04 0.485E-03
   0.875E+02 -.872E+00 -.101E+03   -.104E+03 0.116E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   -.454E-04 0.158E-04 0.570E-03
   0.854E+02 -.271E+01 -.925E+02   -.100E+03 0.143E+02 0.120E+03   0.150E+02 -.116E+02 -.271E+02   0.181E-03 0.355E-03 -.220E-02
   0.878E+02 0.145E+01 -.989E+02   -.105E+03 0.904E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.176E-03 -.313E-04 0.976E-03
   0.523E+02 -.783E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.593E+00 -.200E+02 0.273E+02   -.789E-04 -.877E-04 0.924E-03
   0.531E+02 -.753E+02 0.936E+02   -.536E+02 0.947E+02 -.122E+03   0.451E+00 -.194E+02 0.284E+02   -.863E-04 -.253E-03 -.145E-02
   0.467E+02 -.768E+02 0.105E+03   -.468E+02 0.964E+02 -.131E+03   0.131E+00 -.195E+02 0.266E+02   0.111E-03 -.150E-03 0.495E-03
   -.439E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   0.558E-04 -.555E-04 0.582E-03
   -.510E+02 0.769E+02 -.842E+02   0.490E+02 -.959E+02 0.110E+03   0.206E+01 0.190E+02 -.262E+02   -.132E-03 -.438E-04 -.209E-02
   -.459E+02 0.705E+02 -.990E+02   0.453E+02 -.898E+02 0.127E+03   0.566E+00 0.194E+02 -.284E+02   -.565E-04 0.795E-04 0.107E-02
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.105E-04 0.105E-03 0.640E-03
   0.514E+02 0.582E+02 0.925E+02   -.690E+02 -.631E+02 -.121E+03   0.176E+02 0.496E+01 0.288E+02   0.175E-03 -.582E-03 -.143E-02
   0.429E+02 0.784E+02 0.106E+03   -.598E+02 -.880E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   -.765E-04 0.106E-03 0.543E-03
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.867E+01 -.271E+02   -.171E-03 -.681E-04 0.598E-03
   -.465E+02 -.652E+02 -.106E+03   0.632E+02 0.727E+02 0.133E+03   -.167E+02 -.755E+01 -.263E+02   -.445E-03 -.156E-02 -.206E-02
   -.403E+02 -.742E+02 -.981E+02   0.578E+02 0.823E+02 0.126E+03   -.176E+02 -.806E+01 -.283E+02   -.801E-05 0.689E-04 0.890E-03
   -.652E+02 -.238E+02 0.566E+00   0.909E+02 0.429E+02 -.503E+00   -.258E+02 -.191E+02 -.620E-01   0.103E-03 -.547E-04 0.691E-04
   -.668E+02 -.239E+02 0.230E+01   0.925E+02 0.440E+02 -.194E+01   -.257E+02 -.201E+02 -.362E+00   0.114E-03 -.287E-03 -.163E-02
   -.737E+02 -.201E+02 0.104E+02   0.999E+02 0.383E+02 -.110E+02   -.261E+02 -.182E+02 0.585E+00   -.552E-04 0.804E-04 0.150E-02
   0.667E+02 0.234E+02 0.199E+01   -.926E+02 -.421E+02 -.200E+01   0.260E+02 0.187E+02 0.577E-02   -.144E-03 -.121E-03 0.696E-03
   0.775E+02 0.175E+02 -.234E+01   -.101E+03 -.390E+02 0.210E+01   0.238E+02 0.216E+02 0.238E+00   -.101E-03 -.377E-03 -.498E-03
   0.617E+02 0.238E+02 -.622E+00   -.874E+02 -.430E+02 0.100E+01   0.257E+02 0.192E+02 -.378E+00   0.255E-04 -.680E-04 -.194E-03
   0.521E+02 -.413E+02 -.126E+01   -.816E+02 0.540E+02 0.138E+01   0.295E+02 -.127E+02 -.116E+00   -.270E-04 -.105E-03 0.108E-03
   0.531E+02 -.406E+02 0.209E+01   -.828E+02 0.533E+02 -.245E+01   0.298E+02 -.127E+02 0.351E+00   0.502E-04 -.387E-03 -.156E-02
   0.517E+02 -.418E+02 0.584E+00   -.808E+02 0.554E+02 0.181E+00   0.291E+02 -.136E+02 -.764E+00   -.200E-04 -.210E-03 0.145E-02
   -.512E+02 0.442E+02 0.826E+00   0.804E+02 -.570E+02 -.132E+01   -.292E+02 0.128E+02 0.495E+00   -.418E-04 0.711E-04 0.718E-03
   -.567E+02 0.232E+02 -.743E+01   0.871E+02 -.350E+02 0.736E+01   -.304E+02 0.118E+02 0.665E-01   0.831E-04 0.899E-05 -.578E-03
   -.518E+02 0.438E+02 0.152E+01   0.812E+02 -.565E+02 -.143E+01   -.295E+02 0.127E+02 -.870E-01   0.259E-04 0.292E-04 -.106E-03
   0.108E+02 0.666E+02 -.377E-01   -.699E+01 -.985E+02 0.136E+00   -.377E+01 0.319E+02 -.985E-01   0.294E-04 -.643E-04 0.781E-04
   -.377E+01 0.672E+02 -.630E+01   0.890E+01 -.995E+02 0.725E+01   -.513E+01 0.323E+02 -.952E+00   0.174E-03 0.114E-03 -.159E-02
   0.176E+02 0.700E+02 -.307E+01   -.144E+02 -.102E+03 0.401E+01   -.321E+01 0.317E+02 -.936E+00   0.136E-03 -.607E-04 0.142E-02
   -.955E+01 -.680E+02 -.143E+01   0.592E+01 0.999E+02 0.152E+01   0.363E+01 -.319E+02 -.892E-01   -.116E-03 -.957E-04 0.635E-03
   0.137E+02 -.564E+02 -.320E+01   -.207E+02 0.876E+02 0.294E+01   0.706E+01 -.313E+02 0.267E+00   -.207E-03 0.153E-03 -.550E-03
   -.959E+01 -.668E+02 0.314E+01   0.574E+01 0.986E+02 -.315E+01   0.386E+01 -.319E+02 0.117E-01   0.852E-06 0.184E-04 -.150E-03
   -.858E+02 0.132E+02 0.214E+01   0.114E+03 0.164E+01 -.280E+01   -.285E+02 -.148E+02 0.651E+00   -.592E-04 -.743E-04 0.344E-04
   -.792E+02 0.857E+01 0.169E+02   0.107E+03 0.703E+01 -.199E+02   -.277E+02 -.156E+02 0.300E+01   -.537E-04 0.649E-04 -.104E-02
   -.875E+02 0.134E+02 -.329E+01   0.116E+03 0.147E+01 0.343E+01   -.289E+02 -.148E+02 -.143E+00   -.104E-04 0.884E-04 0.129E-02
   0.843E+02 -.134E+02 0.254E+01   -.113E+03 -.143E+01 -.332E+01   0.285E+02 0.149E+02 0.776E+00   -.161E-04 -.154E-03 0.491E-03
   0.697E+02 0.755E+01 0.286E+01   -.963E+02 -.242E+02 -.343E+01   0.266E+02 0.166E+02 0.579E+00   0.457E-03 0.118E-03 -.636E-03
   0.854E+02 -.126E+02 0.658E+01   -.114E+03 -.224E+01 -.733E+01   0.283E+02 0.149E+02 0.751E+00   0.220E-04 -.833E-04 -.145E-03
   0.319E+02 -.811E+02 0.386E+01   -.589E+02 0.983E+02 -.472E+01   0.270E+02 -.172E+02 0.864E+00   -.509E-04 -.712E-04 0.353E-05
   0.404E+02 -.757E+02 0.795E+01   -.680E+02 0.924E+02 -.103E+02   0.276E+02 -.166E+02 0.233E+01   -.339E-03 -.219E-03 -.112E-02
   0.318E+02 -.849E+02 0.508E+01   -.591E+02 0.103E+03 -.583E+01   0.273E+02 -.177E+02 0.746E+00   -.119E-03 -.807E-04 0.139E-02
   -.350E+02 0.830E+02 0.196E+01   0.622E+02 -.101E+03 -.254E+01   -.272E+02 0.176E+02 0.577E+00   0.530E-04 -.564E-04 0.569E-03
   -.560E+02 0.554E+02 -.177E+02   0.842E+02 -.691E+02 0.193E+02   -.282E+02 0.137E+02 -.158E+01   -.144E-03 0.468E-04 -.566E-03
   -.317E+02 0.805E+02 0.284E+01   0.587E+02 -.977E+02 -.299E+01   -.270E+02 0.173E+02 0.151E+00   0.138E-04 -.236E-04 -.205E-03
   0.555E+02 0.674E+02 0.219E+01   -.569E+02 -.994E+02 -.300E+01   0.141E+01 0.321E+02 0.808E+00   -.111E-03 0.122E-04 0.601E-04
   0.575E+02 0.675E+02 0.108E+02   -.594E+02 -.995E+02 -.122E+02   0.192E+01 0.319E+02 0.147E+01   -.409E-04 -.462E-03 -.145E-02
   0.627E+02 0.681E+02 0.933E+01   -.648E+02 -.100E+03 -.106E+02   0.213E+01 0.321E+02 0.130E+01   0.135E-03 -.773E-04 0.141E-02
   -.546E+02 -.671E+02 0.370E+01   0.561E+02 0.991E+02 -.484E+01   -.145E+01 -.320E+02 0.114E+01   0.904E-05 -.105E-04 0.558E-03
   -.449E+02 -.640E+02 -.294E+02   0.457E+02 0.957E+02 0.355E+02   -.757E+00 -.317E+02 -.606E+01   0.710E-04 -.174E-03 -.773E-03
   -.532E+02 -.675E+02 0.157E+01   0.546E+02 0.995E+02 -.154E+01   -.136E+01 -.320E+02 -.342E-01   -.357E-04 0.335E-04 -.152E-03
   -.694E-01 0.152E+00 0.301E+02   0.447E-01 -.155E-01 -.630E+02   0.253E-01 -.135E+00 0.329E+02   -.475E-04 0.165E-04 0.427E-04
   -.173E+02 -.371E+02 0.285E+02   0.285E+02 0.619E+02 -.463E+02   -.112E+02 -.249E+02 0.179E+02   0.475E-03 0.136E-02 -.417E-02
   0.268E-02 0.196E+01 0.502E+02   -.399E+00 -.236E+01 -.827E+02   0.396E+00 0.405E+00 0.325E+02   0.743E-05 0.586E-04 0.143E-02
   0.247E-01 -.232E+01 0.231E+02   0.327E+00 0.326E+01 -.560E+02   -.351E+00 -.939E+00 0.329E+02   -.810E-04 0.209E-04 0.787E-03
   0.341E+02 0.774E+02 -.493E+02   -.458E+02 -.107E+03 0.653E+02   0.117E+02 0.293E+02 -.160E+02   0.638E-03 0.153E-02 0.528E-03
   0.248E-01 0.277E+00 0.302E+02   -.258E+00 -.500E+00 -.630E+02   0.234E+00 0.223E+00 0.328E+02   -.323E-04 0.871E-05 -.124E-03
   0.107E+03 0.456E+02 0.271E+01   -.105E+03 -.464E+02 -.271E+01   -.195E+01 0.812E+00 -.974E-03   0.354E-04 0.268E-03 0.318E-03
   0.112E+03 0.580E+02 0.127E+02   -.110E+03 -.575E+02 -.129E+02   -.258E+01 -.488E+00 0.188E+00   0.319E-03 -.112E-04 -.244E-02
   0.115E+03 0.357E+02 0.425E+02   -.113E+03 -.370E+02 -.409E+02   -.189E+01 0.128E+01 -.160E+01   0.146E-04 0.506E-03 0.185E-02
   -.105E+03 -.443E+02 -.353E+01   0.103E+03 0.451E+02 0.315E+01   0.190E+01 -.845E+00 0.371E+00   -.988E-04 0.433E-04 0.993E-03
   -.126E+03 -.659E+02 -.647E+01   0.122E+03 0.649E+02 0.742E+01   0.318E+01 0.924E+00 -.950E+00   -.590E-03 -.108E-02 -.529E-03
   -.107E+03 -.483E+02 0.110E+02   0.105E+03 0.490E+02 -.106E+02   0.200E+01 -.729E+00 -.445E+00   -.925E-04 -.579E-04 -.855E-04
   -.964E+02 0.703E+02 0.290E+01   0.961E+02 -.682E+02 -.290E+01   0.328E+00 -.210E+01 0.296E-02   0.420E-04 -.398E-05 0.232E-03
   -.100E+03 0.644E+02 0.203E+01   0.993E+02 -.623E+02 -.280E+01   0.100E+01 -.202E+01 0.774E+00   -.262E-03 0.330E-03 -.246E-02
   -.103E+03 0.721E+02 0.279E+02   0.103E+03 -.701E+02 -.270E+02   0.233E-01 -.201E+01 -.953E+00   -.398E-03 0.377E-04 0.247E-02
   0.935E+02 -.751E+02 -.340E+01   -.932E+02 0.730E+02 0.298E+01   -.277E+00 0.215E+01 0.411E+00   0.932E-04 0.262E-03 0.106E-02
   0.108E+03 -.443E+02 -.168E+02   -.106E+03 0.423E+02 0.169E+02   -.214E+01 0.197E+01 -.638E-01   0.620E-03 0.567E-03 -.770E-03
   0.928E+02 -.690E+02 0.117E+02   -.924E+02 0.669E+02 -.113E+02   -.345E+00 0.208E+01 -.439E+00   0.944E-04 0.181E-04 -.430E-04
   -.104E+02 -.118E+03 0.372E+01   0.883E+01 0.116E+03 -.371E+01   0.161E+01 0.132E+01 -.127E-01   0.123E-05 0.687E-04 0.116E-03
   0.154E+02 -.116E+03 -.499E+01   -.159E+02 0.114E+03 0.415E+01   0.507E+00 0.209E+01 0.842E+00   0.276E-03 -.700E-04 -.259E-02
   -.142E+02 -.124E+03 0.303E+02   0.124E+02 0.123E+03 -.296E+02   0.182E+01 0.120E+01 -.765E+00   0.173E-03 -.391E-03 0.253E-02
   0.105E+02 0.118E+03 -.595E+01   -.888E+01 -.116E+03 0.550E+01   -.166E+01 -.138E+01 0.446E+00   0.202E-03 0.266E-04 0.113E-02
   -.538E+02 0.105E+03 -.102E+02   0.528E+02 -.103E+03 0.106E+02   0.101E+01 -.255E+01 -.418E+00   -.276E-03 0.398E-03 -.808E-03
   0.119E+02 0.116E+03 0.117E+02   -.103E+02 -.114E+03 -.112E+02   -.160E+01 -.138E+01 -.483E+00   -.346E-04 0.148E-03 -.109E-03
   -.744E+01 0.316E+01 -.575E+02   0.751E+01 -.317E+01 0.571E+02   -.696E-01 0.153E-01 0.314E+00   0.329E-03 0.701E-04 -.650E-03
   0.263E+01 0.185E+02 -.445E+02   -.234E+01 -.185E+02 0.450E+02   -.291E+00 -.216E-01 -.488E+00   -.381E-04 -.441E-04 0.220E-02
   0.170E+00 0.243E+01 -.489E+02   -.127E+00 -.238E+01 0.492E+02   -.433E-01 -.511E-01 -.298E+00   0.897E-04 0.174E-05 -.616E-03
   0.114E+02 0.558E+01 0.440E+02   -.113E+02 -.536E+01 -.446E+02   -.140E+00 -.212E+00 0.609E+00   -.460E-03 0.238E-03 -.156E-03
   0.949E+01 -.130E+02 0.542E+02   -.972E+01 0.129E+02 -.535E+02   0.234E+00 0.677E-01 -.754E+00   -.155E-05 0.829E-04 0.160E-02
   0.968E+00 -.368E+00 0.550E+02   -.930E+00 0.348E+00 -.550E+02   -.385E-01 0.199E-01 -.242E-02   -.287E-04 0.895E-04 -.657E-03
   0.303E+01 -.530E+00 -.621E+02   -.295E+01 0.496E+00 0.618E+02   -.704E-01 0.349E-01 0.306E+00   -.110E-03 0.147E-03 0.128E-02
   0.667E+01 -.178E+02 -.577E+02   -.712E+01 0.177E+02 0.574E+02   0.447E+00 0.172E+00 0.352E+00   -.211E-03 0.117E-03 -.326E-02
   0.201E+01 0.382E+01 -.315E+02   -.190E+01 -.371E+01 0.326E+02   -.111E+00 -.116E+00 -.105E+01   0.678E-04 0.534E-04 0.103E-02
   -.547E+01 0.210E+01 0.437E+02   0.540E+01 -.209E+01 -.442E+02   0.684E-01 -.721E-02 0.535E+00   0.268E-03 0.703E-04 0.135E-02
   -.124E+02 -.111E+02 0.258E+02   0.122E+02 0.105E+02 -.269E+02   0.228E+00 0.550E+00 0.113E+01   0.357E-03 0.201E-03 -.299E-02
   0.301E+01 0.318E+01 0.733E+02   -.290E+01 -.311E+01 -.726E+02   -.111E+00 -.699E-01 -.658E+00   -.462E-04 -.559E-04 0.128E-02
   0.102E+02 0.413E+02 0.983E+00   -.112E+02 -.405E+02 -.871E+00   0.994E+00 -.742E+00 -.112E+00   -.407E-04 -.404E-04 0.558E-04
   0.706E+01 0.369E+02 0.578E+01   -.821E+01 -.365E+02 -.569E+01   0.115E+01 -.431E+00 -.833E-01   0.158E-03 0.210E-03 -.122E-02
   0.113E+02 0.431E+02 -.103E+01   -.123E+02 -.421E+02 0.152E+01   0.101E+01 -.940E+00 -.497E+00   0.175E-03 0.345E-04 0.109E-02
   -.863E+01 -.416E+02 0.171E+01   0.966E+01 0.408E+02 -.180E+01   -.104E+01 0.825E+00 0.949E-01   -.800E-04 -.167E-03 0.392E-03
   -.144E+02 -.311E+02 -.149E+01   0.162E+02 0.301E+02 0.149E+01   -.178E+01 0.101E+01 -.407E-02   0.610E-04 0.159E-03 -.539E-03
   -.860E+01 -.415E+02 0.333E+01   0.967E+01 0.407E+02 -.303E+01   -.107E+01 0.766E+00 -.309E+00   -.274E-04 -.479E-04 -.111E-03
   -.412E+02 -.131E+02 0.148E+01   0.410E+02 0.118E+02 -.137E+01   0.148E+00 0.129E+01 -.103E+00   0.250E-04 -.600E-04 0.301E-04
   -.440E+02 -.757E+01 0.577E+01   0.439E+02 0.666E+01 -.592E+01   0.452E-01 0.910E+00 0.156E+00   -.106E-03 -.223E-03 -.122E-02
   -.463E+02 -.175E+02 0.827E+00   0.457E+02 0.161E+02 -.192E+00   0.542E+00 0.145E+01 -.642E+00   -.991E-04 0.133E-03 0.117E-02
   0.422E+02 0.142E+02 0.348E+01   -.419E+02 -.129E+02 -.366E+01   -.332E+00 -.127E+01 0.184E+00   -.802E-04 -.117E-03 0.469E-03
   0.461E+02 -.725E+00 -.630E+01   -.462E+02 0.277E+01 0.609E+01   0.514E-01 -.205E+01 0.212E+00   -.176E-03 -.203E-03 -.419E-03
   0.402E+02 0.121E+02 0.303E+01   -.401E+02 -.108E+02 -.273E+01   -.133E+00 -.128E+01 -.305E+00   0.378E-04 -.741E-04 -.149E-03
   0.316E+02 -.286E+02 0.305E+00   -.304E+02 0.291E+02 -.189E+00   -.113E+01 -.508E+00 -.117E+00   -.897E-04 -.746E-04 0.644E-04
   0.255E+02 -.250E+02 -.836E+00   -.250E+02 0.257E+02 0.451E-01   -.569E+00 -.699E+00 0.791E+00   -.201E-03 -.759E-03 -.129E-02
   0.328E+02 -.286E+02 0.431E+01   -.316E+02 0.290E+02 -.368E+01   -.112E+01 -.409E+00 -.639E+00   0.149E-04 -.188E-03 0.111E-02
   -.309E+02 0.278E+02 -.408E+00   0.297E+02 -.283E+02 0.273E+00   0.122E+01 0.547E+00 0.137E+00   0.134E-04 0.208E-05 0.396E-03
   -.177E+02 0.177E+02 -.157E+02   0.174E+02 -.179E+02 0.140E+02   0.260E+00 0.203E+00 0.175E+01   -.678E-04 -.356E-03 -.245E-03
   -.307E+02 0.295E+02 0.304E+01   0.295E+02 -.300E+02 -.264E+01   0.116E+01 0.515E+00 -.407E+00   -.232E-04 0.487E-04 -.471E-04
   0.786E+00 0.900E+00 -.775E+02   -.869E+00 -.111E+01 0.854E+02   0.843E-01 0.211E+00 -.783E+01   -.959E-05 0.167E-04 -.437E-07
   -.110E+02 -.179E+02 -.345E+02   0.129E+02 0.227E+02 0.378E+02   -.196E+01 -.485E+01 -.335E+01   0.122E-03 0.338E-03 0.119E-03
   -.289E+00 -.294E+00 -.755E+02   0.335E+00 0.343E+00 0.833E+02   -.457E-01 -.486E-01 -.785E+01   -.409E-05 0.419E-05 -.544E-04
   0.109E-01 0.358E+00 -.751E+02   -.106E-01 -.390E+00 0.829E+02   0.223E-03 0.329E-01 -.786E+01   -.704E-05 0.830E-05 0.110E-03
   -.147E+01 -.675E+01 0.558E+02   0.173E+01 0.767E+01 -.629E+02   -.273E+00 -.936E+00 0.705E+01   0.697E-04 0.193E-03 -.522E-03
   -.618E+00 -.221E+00 -.713E+02   0.690E+00 0.280E+00 0.792E+02   -.721E-01 -.578E-01 -.787E+01   -.559E-05 0.126E-05 0.182E-03
   0.196E+02 0.408E+02 -.393E+02   -.222E+02 -.467E+02 0.433E+02   0.265E+01 0.595E+01 -.412E+01   -.165E-04 0.358E-04 -.516E-03
 -----------------------------------------------------------------------------------------------
   -.962E+00 -.202E+01 -.989E+02   0.298E-12 0.469E-12 0.824E-12   0.967E+00 0.203E+01 0.989E+02   -.768E-03 -.154E-02 -.293E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84460      0.68018      0.43216         0.000724     -0.000142      0.001367
      2.73067      0.59753      7.40393        -0.006527     -0.002220      0.001229
      2.89770      0.69455     14.24455         0.000397     -0.000921      0.002224
      1.86787      7.53707      6.39232         0.002452      0.002541      0.001770
      2.00055      7.58015     13.29165        -0.002873      0.001080     -0.000147
      1.87121      7.54843     20.21890         0.000205     -0.001214      0.003355
      7.54682      2.10802      0.43622         0.000964      0.001539      0.002337
      7.61228      2.08501      7.37694         0.005701     -0.003230      0.000838
      7.48728      2.11450     14.26604         0.000625     -0.001309      0.002082
     -2.65919      6.11716      6.37048         0.000748      0.000085     -0.001513
     -2.84838      6.21975     13.26409        -0.001139      0.000489     -0.000646
     -2.70470      6.12987     20.21297         0.000896      0.002484      0.003264
      3.94358      5.46915      0.43947        -0.000474      0.000781      0.001447
      3.96819      5.54820      7.38544         0.003920      0.005384     -0.003603
      3.95508      5.46362     14.28254        -0.001723      0.003185      0.006747
      0.82347      2.87324      6.41419         0.001841      0.001810      0.000339
      0.77599      2.44888     13.09140         0.003059     -0.001979     -0.011215
      0.82364      2.84020     20.20147        -0.001435     -0.001773      0.002018
      1.94137      7.59203      3.89355         0.000734      0.000431      0.000203
      2.00510      7.56770     10.79995        -0.011375     -0.004716     -0.002298
      1.94467      7.58520     17.72024        -0.000600      0.000425      0.003151
      2.90370      0.72150      2.93400         0.000720      0.000718     -0.000129
      2.96582      0.74717      9.88616        -0.000369     -0.000160     -0.001775
      2.87900      0.72102     16.75039        -0.001743      0.002088      0.002230
     -2.75006      6.14408      3.87459         0.002236      0.001248     -0.002116
     -2.75988      6.14140     10.78033         0.008800     -0.005295     -0.001343
     -2.75005      6.13835     17.71056        -0.000203     -0.001131      0.003653
      7.46695      2.14742      2.93654         0.000040      0.001417      0.000705
      7.36756      2.22193      9.85601         0.000314      0.003934     -0.002508
      7.48126      2.17996     16.76408        -0.000626     -0.000331      0.002149
      0.82674      2.76749      3.90860         0.000608      0.000562      0.003794
      0.85222      2.98917     10.66787         0.002646      0.004397     -0.007531
      0.82565      2.82641     17.69645         0.001741      0.001683      0.002606
      3.95245      5.38292      2.94065         0.001401      0.000753      0.002041
      3.94239      5.42739      9.88866         0.001272      0.010838     -0.001618
      3.94120      5.32939     16.77951         0.001208     -0.003285      0.002655
     -0.84230      4.01884      1.68387         0.002200      0.001973      0.000815
     -0.89311      4.06971      8.59987        -0.000510      0.003346      0.000353
     -0.82347      4.00599     15.45097         0.000502     -0.000628      0.000232
      5.61902      4.25509      5.13608        -0.000740      0.000720     -0.000874
      5.69308      4.17743     12.04960        -0.001410      0.002456     -0.002198
      5.62498      4.24170     18.96913        -0.001163     -0.000611      0.001496
      1.70897      5.51803      1.68993        -0.000736      0.000798      0.001078
      1.71866      5.55565      8.60823         0.001473      0.003337     -0.002698
      1.71212      5.54591     15.51748        -0.000699      0.002660      0.002480
      3.05875      2.72330      5.15395         0.000530      0.000331      0.000725
      3.06469      2.69105     11.99591         0.004326      0.002920     -0.001919
      3.06339      2.74328     18.94858         0.000729      0.000196      0.000824
     -0.85945      6.98938      1.68171         0.001058     -0.000226      0.000310
     -0.84945      6.97999      8.63705         0.000662      0.003681      0.000117
     -0.86532      6.99374     15.51489        -0.000853     -0.000235      0.001862
      5.64886      1.28280      5.14850         0.001117      0.002575      0.001115
      5.65841      1.25375     12.03780        -0.000825      0.002514     -0.000293
      5.63933      1.27928     18.95530        -0.000520      0.001771      0.000884
      5.02738      1.02859      1.64325         0.001909      0.000880     -0.000198
      4.99523      1.03500      8.47129        -0.003295      0.001801     -0.003512
      5.04032      1.02932     15.50244        -0.001623     -0.000426     -0.000006
     -0.25088      7.24635      5.09759         0.003764      0.002056      0.002509
     -0.14694      7.18865     12.04348        -0.006830      0.001589      0.005854
     -0.24692      7.23862     18.91430         0.001748      0.001314      0.000278
      6.14930      3.83198      1.63412         0.000812      0.001331      0.000195
      6.11961      3.84279      8.45166         0.003344     -0.001509     -0.002357
      6.15196      3.86701     15.46102         0.002746     -0.000364     -0.001193
     -1.36843      4.41171      5.08616         0.000496      0.000080      0.001454
     -1.35077      4.53942     12.11675         0.002747     -0.008314      0.004410
     -1.36920      4.43126     18.94022         0.000292      0.000673      0.001054
      3.15219      3.39780      1.64074        -0.000401      0.001279      0.000384
      3.16193      3.44026      8.54197         0.002436      0.010080      0.001374
      3.10272      3.39131     15.41988        -0.002299      0.003052     -0.003433
      1.62215      4.84975      5.10054         0.000775      0.001065      0.000783
      1.60475      4.75344     12.27209         0.002299      0.001104      0.004757
      1.61564      4.86232     18.94317        -0.000465     -0.000638      0.001623
      4.77632      8.26577      1.91237         0.000451      0.000825      0.001887
      4.73468      8.22203      9.09208        -0.034314     -0.069555      0.057269
      4.76691      8.26520     15.85586        -0.000505     -0.000119      0.003132
      4.77726      8.25439      5.36781         0.000660      0.001692     -0.001874
      0.08212      0.24672     11.86183        -0.007505     -0.018443     -0.009452
      4.77655      8.26441     19.16315         0.000114      0.000045      0.001093
      1.19328      2.06455      1.66216         0.000304      0.000906     -0.000262
      1.18428      2.03699      8.56117         0.001048      0.002381     -0.000725
      1.17116      2.02135     15.52099        -0.000250     -0.000499     -0.003255
      3.57568      6.19285      5.10183        -0.000285      0.001527     -0.000547
      3.55958      6.12264     12.12132         0.001360      0.006973      0.001060
      3.57411      6.19037     18.96644        -0.000723      0.000086     -0.000189
      2.38480      8.26821      1.66235         0.000232      0.001194     -0.000224
      7.10513      0.02257      8.53284        -0.004087      0.001962      0.006709
      7.18785      0.01052     15.54485        -0.000473      0.000147      0.000428
     -2.38852      8.26546      5.09185         0.000981      0.000143     -0.000186
     -2.16369      8.24493     12.04869        -0.007213     -0.001019      0.001574
     -2.37769      8.26793     18.95985         0.000391      0.000181     -0.000866
      5.96874      6.19452      1.65758         0.000178      0.000523     -0.000119
     -3.45841      6.18652      8.51091         0.011705     -0.002856      0.003910
      5.94188      6.22335     15.53660         0.000014      0.000185     -0.000085
      8.35637      2.05176      5.09553         0.000402      0.000968      0.000224
      7.97575      2.27593     12.04658         0.002148     -0.005055      0.002484
      8.35336      2.07002     18.96248         0.000514      0.000695     -0.000671
      0.01169      5.51411      6.83496         0.001073      0.000821      0.000277
      0.00969      5.57971     13.85183        -0.000754      0.000527      0.001416
      0.00193      5.51985     20.69389         0.000343      0.000748     -0.000469
      4.75636      2.78151      6.78642        -0.000106      0.002943      0.000009
      4.74282      2.73359     13.78827        -0.000356      0.000417     -0.000728
      4.77176      2.74844     20.66576         0.000097      0.000372     -0.000535
      4.77836      2.75241      3.38205         0.000771      0.000627     -0.000759
      4.75566      2.74625     10.25316         0.001137     -0.000531      0.001916
      4.77537      2.78118     17.25677        -0.000338      0.000944     -0.000700
     -0.00383      5.51222      3.36918        -0.000064      0.001478      0.000391
      0.04853      5.44150     10.30144        -0.000463      0.004460      0.003235
     -0.00299      5.49320     17.24301         0.000112     -0.000571      0.000782
      3.67463      0.24728      1.67223        -0.000364      0.003064      0.000048
      3.66033      0.23232      8.59234        -0.002827      0.001962      0.005866
      3.68504      0.25498     15.51576        -0.000390      0.002468     -0.003381
      1.10449      8.02229      5.12702        -0.000747      0.001910      0.002580
      1.18741      8.00275     12.04175        -0.004393     -0.000072      0.002986
      1.10563      8.02065     18.95526        -0.000011      0.000148     -0.004662
      7.50079      3.04857      1.67194         0.000457     -0.001536     -0.001014
      7.47557      3.07689      8.55975        -0.000495      0.002227      0.008942
      7.49082      3.06813     15.49844        -0.000737      0.001067     -0.005088
     -2.71067      5.20780      5.11010         0.004459      0.004828      0.003459
     -2.74297      5.26056     12.05227         0.002864     -0.003933      0.002089
     -2.72122      5.21442     18.96170         0.001739      0.001089     -0.004991
      3.15445      4.95991      1.67719         0.001032      0.001367     -0.000682
      3.16655      5.00369      8.59587        -0.003123     -0.003446     -0.000972
      3.14174      4.95025     15.50869         0.001149     -0.000381     -0.005675
      1.61345      3.28764      5.14004        -0.000823     -0.001293      0.003137
      1.60832      3.21871     11.99931         0.002151     -0.000179      0.007747
      1.61671      3.29944     18.95132        -0.001080      0.001438     -0.005954
      4.76682      8.22814      6.34532         0.001289      0.000645     -0.002112
      0.40884      1.07435     12.37730        -0.004207     -0.018060     -0.022036
     -4.76961      8.27062     20.14199         0.000186      0.000583     -0.000435
      4.77641      8.26163      2.89064         0.000471      0.000910      0.000114
      0.13197      0.40556     10.86642        -0.007906     -0.018915     -0.022305
     -4.77582      8.27286     16.83547         0.000340      0.000940      0.000031
      4.39766      7.46081      9.61566         0.016612      0.025252     -0.057890
 -----------------------------------------------------------------------------------
    total drift:                                0.004758      0.000426     -0.005026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69437057 eV

  energy  without entropy=     -941.69437057  energy(sigma->0) =     -941.69437057
 
 d Force = 0.6570313E-02[ 0.585E-02, 0.729E-02]  d Energy = 0.6709876E-02-0.140E-03
 d Force = 0.1525137E+01[ 0.154E+01, 0.151E+01]  d Ewald  = 0.1527232E+01-0.210E-02


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


    POTLOK:  cpu time    0.06: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.52561     -4.25068     -0.12635
     -4.25068    -51.36022      0.18352
     -0.12635      0.18352    -49.83259
  FORCES: max atom, RMS     0.096411    0.011786
  FORCE total and by dimension    0.135925    0.069555
  Stress total and by dimension   86.672544   51.360222
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.891E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.7979
 eigenvalue spectrum of G is  6.4299  6.4299  1.5339


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


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

 real space projection operators:
  total allocation   :      61451.99 KBytes
  max/ min on nodes  :       5759.04       4790.41

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   14.82: real time   14.90


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.2462045E-01  (-0.1037373E+01)
 number of electron     864.0000050 magnetization 
 augmentation part      122.8858653 magnetization 

 Broyden mixing:
  rms(total) = 0.61897E-01    rms(broyden)= 0.61460E-01
  rms(prec ) = 0.63243E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.93259789
  -Hartree energ DENC   =    -17323.46113885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95827299
  PAW double counting   =    101782.28104943  -101778.80673597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.77700001
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66974982 eV

  energy without entropy =     -941.66974982  energy(sigma->0) =     -941.66974982


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2132226E-01  (-0.2366159E-01)
 number of electron     864.0000050 magnetization 
 augmentation part      122.8869316 magnetization 

 Broyden mixing:
  rms(total) = 0.33214E-01    rms(broyden)= 0.33116E-01
  rms(prec ) = 0.34718E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9504
  0.9504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.93259789
  -Hartree energ DENC   =    -17323.22297331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94039474
  PAW double counting   =    101786.15769882  -101782.69396272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8042.00803221
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69107208 eV

  energy without entropy =     -941.69107208  energy(sigma->0) =     -941.69107208


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4969
 total energy-change (2. order) : 0.1799954E-02  (-0.6874783E-03)
 number of electron     864.0000050 magnetization 
 augmentation part      122.8851417 magnetization 

 Broyden mixing:
  rms(total) = 0.20652E-01    rms(broyden)= 0.20640E-01
  rms(prec ) = 0.21617E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6024
  1.0119  2.1930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.93259789
  -Hartree energ DENC   =    -17323.51978470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95816423
  PAW double counting   =    101785.32906286  -101781.86394397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.72857314
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68927213 eV

  energy without entropy =     -941.68927213  energy(sigma->0) =     -941.68927213


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4259
 total energy-change (2. order) : 0.3307549E-03  (-0.5181780E-03)
 number of electron     864.0000050 magnetization 
 augmentation part      122.8826920 magnetization 

 Broyden mixing:
  rms(total) = 0.60610E-02    rms(broyden)= 0.60516E-02
  rms(prec ) = 0.64378E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4261
  2.2438  1.0173  1.0173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.93259789
  -Hartree energ DENC   =    -17323.79443075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97215137
  PAW double counting   =    101783.57603933  -101780.09804358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.48046032
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68894137 eV

  energy without entropy =     -941.68894137  energy(sigma->0) =     -941.68894137


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.09: real time    1.09
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.51

 eigenvalue-minimisations  :  6193
 total energy-change (2. order) : 0.1286459E-03  (-0.3363654E-04)
 number of electron     864.0000050 magnetization 
 augmentation part      122.8829095 magnetization 

 Broyden mixing:
  rms(total) = 0.22491E-02    rms(broyden)= 0.22476E-02
  rms(prec ) = 0.23892E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3905
  2.3429  1.1476  1.1476  0.9237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.93259789
  -Hartree energ DENC   =    -17323.70380394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96524376
  PAW double counting   =    101783.03456987  -101779.55134733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.56927768
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68881273 eV

  energy without entropy =     -941.68881273  energy(sigma->0) =     -941.68881273


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.16: real time    1.16
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.56: real time    1.57

 eigenvalue-minimisations  :  6680
 total energy-change (2. order) :-0.1139953E-05  (-0.9843411E-05)
 number of electron     864.0000050 magnetization 
 augmentation part      122.8831323 magnetization 

 Broyden mixing:
  rms(total) = 0.11282E-02    rms(broyden)= 0.11273E-02
  rms(prec ) = 0.12083E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4899
  2.5238  0.9948  1.0979  1.4165  1.4165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.93259789
  -Hartree energ DENC   =    -17323.68328747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96331727
  PAW double counting   =    101782.60884554  -101779.12135859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.59213320
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68881387 eV

  energy without entropy =     -941.68881387  energy(sigma->0) =     -941.68881387


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




----------------------------------------- Iteration    8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.11: real time    1.11
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.52

 eigenvalue-minimisations  :  6293
 total energy-change (2. order) :-0.3336347E-05  (-0.5094842E-05)
 number of electron     864.0000050 magnetization 
 augmentation part      122.8828796 magnetization 

 Broyden mixing:
  rms(total) = 0.97720E-03    rms(broyden)= 0.97680E-03
  rms(prec ) = 0.10520E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4462
  2.5937  2.0703  0.9879  0.9879  1.0187  1.0187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.93259789
  -Hartree energ DENC   =    -17323.71621000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96521755
  PAW double counting   =    101782.65762941  -101779.16690919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.56434757
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68881720 eV

  energy without entropy =     -941.68881720  energy(sigma->0) =     -941.68881720


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




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


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

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.1152817E-05  (-0.2411145E-05)
 number of electron     864.0000050 magnetization 
 augmentation part      122.8829995 magnetization 

 Broyden mixing:
  rms(total) = 0.18901E-03    rms(broyden)= 0.18808E-03
  rms(prec ) = 0.21153E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4651
  2.5899  1.8144  1.8144  1.0899  0.9422  1.0024  1.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.93259789
  -Hartree energ DENC   =    -17323.70102455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96400714
  PAW double counting   =    101782.55613099  -101779.06362374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.58010849
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68881605 eV

  energy without entropy =     -941.68881605  energy(sigma->0) =     -941.68881605


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




----------------------------------------- Iteration    8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.59: real time    0.59
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.95: real time    0.96

 eigenvalue-minimisations  :  3002
 total energy-change (2. order) :-0.1239678E-06  (-0.2951423E-06)
 number of electron     864.0000050 magnetization 
 augmentation part      122.8829995 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.93259789
  -Hartree energ DENC   =    -17323.70523627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96419903
  PAW double counting   =    101782.56846062  -101779.07541175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.57663039
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68881617 eV

  energy without entropy =     -941.68881617  energy(sigma->0) =     -941.68881617


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




 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 -71.2480       2 -71.6140       3 -71.5882       4 -71.3743       5 -71.8022
       6 -71.2437       7 -71.2386       8 -71.6089       9 -71.6154      10 -71.4043
      11 -71.7616      12 -71.2569      13 -71.2500      14 -71.5161      15 -71.5980
      16 -71.3706      17 -72.1113      18 -71.2446      19 -71.3305      20 -71.8126
      21 -71.3093      22 -71.2318      23 -71.6370      24 -71.4576      25 -71.3395
      26 -71.7337      27 -71.3190      28 -71.2250      29 -71.6950      30 -71.4380
      31 -71.3311      32 -71.7703      33 -71.3262      34 -71.2336      35 -71.6934
      36 -71.4542      37 -71.4644      38 -71.8081      39 -71.7837      40 -71.6036
      41 -72.0571      42 -71.5200      43 -71.4693      44 -71.7552      45 -71.7515
      46 -71.6081      47 -71.9894      48 -71.5181      49 -71.4679      50 -71.8052
      51 -71.7805      52 -71.5830      53 -72.1193      54 -71.5048      55 -71.4430
      56 -71.8483      57 -71.7160      58 -71.5574      59 -72.1375      60 -71.4899
      61 -71.4399      62 -71.8092      63 -71.7013      64 -71.5529      65 -72.0722
      66 -71.4994      67 -71.4479      68 -71.7678      69 -71.7415      70 -71.5689
      71 -72.0725      72 -71.4954      73 -70.9203      74 -71.4939      75 -71.0955
      76 -71.0719      77 -73.5416      78 -70.9758      79 -44.3411      80 -44.8787
      81 -44.6870      82 -44.4478      83 -45.2694      84 -44.3781      85 -44.3146
      86 -44.7329      87 -44.5300      88 -44.4562      89 -44.9534      90 -44.3801
      91 -44.3167      92 -44.7969      93 -44.5379      94 -44.4409      95 -45.0884
      96 -44.3698      97 -44.8623      98 -44.9261      99 -44.6445     100 -44.7135
     101 -45.0373     102 -44.5678     103 -44.7049     104 -45.0838     105 -44.8063
     106 -44.6091     107 -45.0429     108 -44.7304     109 -86.2826     110 -86.6557
     111 -86.5616     112 -86.3946     113 -86.8895     114 -86.3233     115 -86.2790
     116 -86.6551     117 -86.5663     118 -86.4091     119 -86.8298     120 -86.3333
     121 -86.2854     122 -86.6271     123 -86.5689     124 -86.4071     125 -86.9249
     126 -86.3327     127 -35.8201     128 -36.6221     129 -35.6930     130 -35.6492
     131 -36.7333     132 -35.7256     133 -36.3216
 
 
 
 E-fermi :   2.2764     XC(G=0): -10.0017     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3840      2.00000
      2     -36.2332      2.00000
      3     -36.1944      2.00000
      4     -36.1583      2.00000
      5     -36.1527      2.00000
      6     -36.0939      2.00000
      7     -36.0580      2.00000
      8     -35.9935      2.00000
      9     -35.9703      2.00000
     10     -35.9207      2.00000
     11     -35.9164      2.00000
     12     -35.8603      2.00000
     13     -35.8484      2.00000
     14     -35.8455      2.00000
     15     -35.8126      2.00000
     16     -35.8072      2.00000
     17     -35.7580      2.00000
     18     -35.7266      2.00000
     19     -35.6870      2.00000
     20     -35.6641      2.00000
     21     -35.6564      2.00000
     22     -35.5801      2.00000
     23     -35.5719      2.00000
     24     -35.5650      2.00000
     25     -35.5051      2.00000
     26     -35.5023      2.00000
     27     -35.4945      2.00000
     28     -35.4641      2.00000
     29     -35.4420      2.00000
     30     -35.4391      2.00000
     31     -18.6382      2.00000
     32     -18.5998      2.00000
     33     -18.5551      2.00000
     34     -18.3956      2.00000
     35     -18.3496      2.00000
     36     -18.3037      2.00000
     37     -18.2785      2.00000
     38     -18.2648      2.00000
     39     -18.2384      2.00000
     40     -18.2029      2.00000
     41     -18.1287      2.00000
     42     -18.0786      2.00000
     43     -18.0697      2.00000
     44     -18.0682      2.00000
     45     -18.0138      2.00000
     46     -18.0065      2.00000
     47     -17.9782      2.00000
     48     -17.8966      2.00000
     49     -17.8941      2.00000
     50     -17.6768      2.00000
     51     -17.5750      2.00000
     52     -17.5264      2.00000
     53     -17.5197      2.00000
     54     -17.4743      2.00000
     55     -17.4348      2.00000
     56     -17.4183      2.00000
     57     -17.3931      2.00000
     58     -17.3564      2.00000
     59     -17.3421      2.00000
     60     -17.3216      2.00000
     61     -17.3013      2.00000
     62     -17.2876      2.00000
     63     -17.2839      2.00000
     64     -17.2599      2.00000
     65     -17.2403      2.00000
     66     -17.2252      2.00000
     67     -17.1962      2.00000
     68     -17.1795      2.00000
     69     -17.1667      2.00000
     70     -17.1593      2.00000
     71     -17.1497      2.00000
     72     -17.1387      2.00000
     73     -17.1287      2.00000
     74     -17.1240      2.00000
     75     -17.0983      2.00000
     76     -17.0940      2.00000
     77     -17.0883      2.00000
     78     -17.0724      2.00000
     79     -17.0582      2.00000
     80     -17.0545      2.00000
     81     -17.0510      2.00000
     82     -17.0382      2.00000
     83     -17.0248      2.00000
     84     -17.0054      2.00000
     85     -16.9948      2.00000
     86     -16.9885      2.00000
     87     -16.9795      2.00000
     88     -16.9674      2.00000
     89     -16.9601      2.00000
     90     -16.9571      2.00000
     91     -16.9511      2.00000
     92     -16.9470      2.00000
     93     -16.9396      2.00000
     94     -16.9208      2.00000
     95     -16.9032      2.00000
     96     -16.8979      2.00000
     97     -16.8791      2.00000
     98     -16.8738      2.00000
     99     -16.8693      2.00000
    100     -16.8575      2.00000
    101     -16.8421      2.00000
    102     -16.8374      2.00000
    103     -16.8238      2.00000
    104     -16.8225      2.00000
    105     -16.8146      2.00000
    106     -16.8047      2.00000
    107     -16.7935      2.00000
    108     -16.7825      2.00000
    109     -16.7771      2.00000
    110     -16.7575      2.00000
    111     -16.7493      2.00000
    112     -16.7378      2.00000
    113     -16.7129      2.00000
    114     -16.7096      2.00000
    115     -16.7064      2.00000
    116     -16.7034      2.00000
    117     -16.6892      2.00000
    118     -16.6873      2.00000
    119     -16.6733      2.00000
    120     -16.6615      2.00000
    121     -16.6470      2.00000
    122     -16.6344      2.00000
    123     -16.6079      2.00000
    124     -16.6034      2.00000
    125     -16.6012      2.00000
    126     -16.5859      2.00000
    127     -16.5749      2.00000
    128     -16.5719      2.00000
    129     -16.5538      2.00000
    130     -16.5525      2.00000
    131     -16.5406      2.00000
    132     -16.4938      2.00000
    133     -16.4920      2.00000
    134     -16.4637      2.00000
    135     -16.4309      2.00000
    136     -16.4298      2.00000
    137     -16.4104      2.00000
    138     -16.3614      2.00000
    139     -16.3541      2.00000
    140     -15.7633      2.00000
    141     -15.6971      2.00000
    142     -15.6848      2.00000
    143     -15.6582      2.00000
    144     -15.5664      2.00000
    145     -15.5177      2.00000
    146     -15.4701      2.00000
    147     -15.4606      2.00000
    148     -15.4471      2.00000
    149     -15.4333      2.00000
    150     -15.3999      2.00000
    151     -15.3797      2.00000
    152     -15.3557      2.00000
    153     -15.3491      2.00000
    154     -15.3455      2.00000
    155     -15.3261      2.00000
    156     -15.3213      2.00000
    157     -15.2887      2.00000
    158     -15.2627      2.00000
    159     -15.2588      2.00000
    160     -15.2296      2.00000
    161     -15.2059      2.00000
    162     -15.1931      2.00000
    163     -15.1867      2.00000
    164     -15.1793      2.00000
    165     -15.1778      2.00000
    166     -15.1673      2.00000
    167     -15.1462      2.00000
    168     -15.1355      2.00000
    169     -15.1286      2.00000
    170     -15.1212      2.00000
    171     -15.1012      2.00000
    172     -15.0969      2.00000
    173     -15.0735      2.00000
    174     -15.0700      2.00000
    175     -15.0687      2.00000
    176     -15.0136      2.00000
    177     -15.0003      2.00000
    178     -14.9987      2.00000
    179     -14.9767      2.00000
    180     -14.9705      2.00000
    181     -14.9684      2.00000
    182     -14.9410      2.00000
    183     -14.9382      2.00000
    184     -14.9339      2.00000
    185     -14.9298      2.00000
    186     -14.9028      2.00000
    187     -14.8739      2.00000
    188     -14.8689      2.00000
    189     -14.8418      2.00000
    190     -14.8383      2.00000
    191     -14.8357      2.00000
    192     -14.7733      2.00000
    193     -14.7689      2.00000
    194     -14.7548      2.00000
    195     -14.6622      2.00000
    196     -14.6279      2.00000
    197     -14.5389      2.00000
    198     -14.4683      2.00000
    199      -6.2670      2.00000
    200      -5.4977      2.00000
    201      -5.2248      2.00000
    202      -5.1819      2.00000
    203      -5.1745      2.00000
    204      -5.1096      2.00000
    205      -5.0039      2.00000
    206      -4.9830      2.00000
    207      -4.9532      2.00000
    208      -4.9127      2.00000
    209      -4.9049      2.00000
    210      -4.8247      2.00000
    211      -4.7670      2.00000
    212      -4.7556      2.00000
    213      -4.6795      2.00000
    214      -4.6723      2.00000
    215      -4.6555      2.00000
    216      -4.6022      2.00000
    217      -4.6005      2.00000
    218      -3.3881      2.00000
    219      -3.3207      2.00000
    220      -3.3122      2.00000
    221      -3.2031      2.00000
    222      -3.1597      2.00000
    223      -3.0985      2.00000
    224      -3.0804      2.00000
    225      -3.0693      2.00000
    226      -3.0551      2.00000
    227      -2.9854      2.00000
    228      -2.9682      2.00000
    229      -2.9599      2.00000
    230      -2.9312      2.00000
    231      -2.9180      2.00000
    232      -2.9097      2.00000
    233      -2.8698      2.00000
    234      -2.8587      2.00000
    235      -2.8539      2.00000
    236      -2.8305      2.00000
    237      -2.8210      2.00000
    238      -2.7989      2.00000
    239      -2.7860      2.00000
    240      -2.7714      2.00000
    241      -2.7623      2.00000
    242      -2.7441      2.00000
    243      -2.7295      2.00000
    244      -2.7056      2.00000
    245      -2.6795      2.00000
    246      -2.6642      2.00000
    247      -2.6419      2.00000
    248      -2.6407      2.00000
    249      -2.6293      2.00000
    250      -2.6081      2.00000
    251      -2.6050      2.00000
    252      -2.5856      2.00000
    253      -2.5509      2.00000
    254      -2.5427      2.00000
    255      -2.5236      2.00000
    256      -2.5132      2.00000
    257      -2.4977      2.00000
    258      -2.4810      2.00000
    259      -2.4592      2.00000
    260      -2.4547      2.00000
    261      -2.3998      2.00000
    262      -2.3856      2.00000
    263      -2.3767      2.00000
    264      -2.3568      2.00000
    265      -2.3519      2.00000
    266      -2.3399      2.00000
    267      -2.3081      2.00000
    268      -2.2962      2.00000
    269      -2.2893      2.00000
    270      -2.2064      2.00000
    271      -2.2026      2.00000
    272      -2.1983      2.00000
    273      -2.1779      2.00000
    274      -2.1739      2.00000
    275      -2.1655      2.00000
    276      -1.9469      2.00000
    277      -1.6415      2.00000
    278      -1.3355      2.00000
    279      -1.3081      2.00000
    280      -1.2548      2.00000
    281      -1.0842      2.00000
    282      -1.0622      2.00000
    283      -1.0172      2.00000
    284      -0.9782      2.00000
    285      -0.9228      2.00000
    286      -0.9101      2.00000
    287      -0.8810      2.00000
    288      -0.8656      2.00000
    289      -0.8495      2.00000
    290      -0.8261      2.00000
    291      -0.7579      2.00000
    292      -0.7526      2.00000
    293      -0.7182      2.00000
    294      -0.7133      2.00000
    295      -0.6869      2.00000
    296      -0.6559      2.00000
    297      -0.6389      2.00000
    298      -0.6242      2.00000
    299      -0.6075      2.00000
    300      -0.5899      2.00000
    301      -0.5773      2.00000
    302      -0.5628      2.00000
    303      -0.5537      2.00000
    304      -0.5359      2.00000
    305      -0.5183      2.00000
    306      -0.5004      2.00000
    307      -0.4488      2.00000
    308      -0.4362      2.00000
    309      -0.4161      2.00000
    310      -0.4117      2.00000
    311      -0.4058      2.00000
    312      -0.3932      2.00000
    313      -0.3858      2.00000
    314      -0.3798      2.00000
    315      -0.3706      2.00000
    316      -0.3586      2.00000
    317      -0.3157      2.00000
    318      -0.3094      2.00000
    319      -0.2933      2.00000
    320      -0.2846      2.00000
    321      -0.2638      2.00000
    322      -0.2578      2.00000
    323      -0.2341      2.00000
    324      -0.2303      2.00000
    325      -0.1915      2.00000
    326      -0.1834      2.00000
    327      -0.1334      2.00000
    328      -0.1298      2.00000
    329      -0.1198      2.00000
    330      -0.1133      2.00000
    331      -0.1023      2.00000
    332      -0.0979      2.00000
    333      -0.0798      2.00000
    334      -0.0692      2.00000
    335      -0.0347      2.00000
    336      -0.0091      2.00000
    337      -0.0025      2.00000
    338       0.0160      2.00000
    339       0.0674      2.00000
    340       0.0772      2.00000
    341       0.1004      2.00000
    342       0.1441      2.00000
    343       0.1491      2.00000
    344       0.1546      2.00000
    345       0.1763      2.00000
    346       0.2077      2.00000
    347       0.2208      2.00000
    348       0.2258      2.00000
    349       0.2597      2.00000
    350       0.2639      2.00000
    351       0.2691      2.00000
    352       0.2775      2.00000
    353       0.2845      2.00000
    354       0.3079      2.00000
    355       0.3612      2.00000
    356       0.3673      2.00000
    357       0.3801      2.00000
    358       0.3902      2.00000
    359       0.4003      2.00000
    360       0.4311      2.00000
    361       0.4377      2.00000
    362       0.4436      2.00000
    363       0.5077      2.00000
    364       0.5115      2.00000
    365       0.5579      2.00000
    366       0.6354      2.00000
    367       0.6381      2.00000
    368       0.7422      2.00000
    369       0.7675      2.00000
    370       0.7972      2.00000
    371       0.8672      2.00000
    372       0.8901      2.00000
    373       0.9167      2.00000
    374       0.9757      2.00000
    375       0.9903      2.00000
    376       1.0009      2.00000
    377       1.0188      2.00000
    378       1.0286      2.00000
    379       1.0575      2.00000
    380       1.0645      2.00000
    381       1.0891      2.00000
    382       1.1050      2.00000
    383       1.1293      2.00000
    384       1.1534      2.00000
    385       1.1651      2.00000
    386       1.1713      2.00000
    387       1.1939      2.00000
    388       1.2016      2.00000
    389       1.2153      2.00000
    390       1.2310      2.00000
    391       1.2548      2.00000
    392       1.2709      2.00000
    393       1.2831      2.00000
    394       1.2941      2.00000
    395       1.3103      2.00000
    396       1.3213      2.00000
    397       1.3415      2.00000
    398       1.3596      2.00000
    399       1.3994      2.00000
    400       1.4195      2.00000
    401       1.4277      2.00000
    402       1.4457      2.00000
    403       1.4486      2.00000
    404       1.4671      2.00000
    405       1.4732      2.00000
    406       1.4768      2.00000
    407       1.4981      2.00000
    408       1.5125      2.00000
    409       1.5245      2.00000
    410       1.5601      2.00000
    411       1.5683      2.00000
    412       1.5747      2.00000
    413       1.5997      2.00000
    414       1.6094      2.00000
    415       1.6342      2.00000
    416       1.6422      2.00000
    417       1.6579      2.00000
    418       1.6882      2.00000
    419       1.7032      2.00000
    420       1.7273      2.00000
    421       1.7322      2.00000
    422       1.7635      2.00000
    423       1.7674      2.00000
    424       1.8203      2.00000
    425       1.8266      2.00000
    426       1.8506      2.00000
    427       1.9010      2.00000
    428       1.9018      2.00000
    429       1.9225      2.00000
    430       1.9770      2.00000
    431       1.9820      2.00000
    432       1.9961      2.00000
    433       7.0091      0.00000
    434       7.6777      0.00000
    435       7.7300      0.00000
    436       8.1101      0.00000
    437       8.1598      0.00000
    438       8.2577      0.00000
    439       8.3668      0.00000
    440       8.4153      0.00000
    441       8.4508      0.00000
    442       8.4882      0.00000
    443       8.5096      0.00000
    444       8.5338      0.00000
    445       8.5699      0.00000
    446       8.5877      0.00000
    447       8.6053      0.00000
    448       8.6297      0.00000
    449       8.6994      0.00000
    450       8.7014      0.00000
    451       8.7370      0.00000
    452       8.7549      0.00000
    453       8.7677      0.00000
    454       8.7929      0.00000
    455       8.8343      0.00000
    456       8.8487      0.00000
    457       8.8786      0.00000
    458       8.8919      0.00000
    459       8.9127      0.00000
    460       8.9286      0.00000
    461       8.9338      0.00000
    462       8.9393      0.00000
    463       8.9636      0.00000
    464       8.9717      0.00000
    465       8.9876      0.00000
    466       8.9945      0.00000
    467       9.0308      0.00000
    468       9.0550      0.00000
    469       9.0779      0.00000
    470       9.1087      0.00000
    471       9.1340      0.00000
    472       9.1801      0.00000
    473       9.1893      0.00000
    474       9.2105      0.00000
    475       9.2206      0.00000
    476       9.2345      0.00000
    477       9.2355      0.00000
    478       9.2635      0.00000
    479       9.2673      0.00000
    480       9.2928      0.00000
    481       9.2966      0.00000
    482       9.3012      0.00000
    483       9.3144      0.00000
    484       9.3271      0.00000
    485       9.3550      0.00000
    486       9.3854      0.00000
    487       9.3936      0.00000
    488       9.4115      0.00000
    489       9.4350      0.00000
    490       9.4444      0.00000
    491       9.4626      0.00000
    492       9.4683      0.00000
    493       9.4805      0.00000
    494       9.4908      0.00000
    495       9.5057      0.00000
    496       9.5192      0.00000
    497       9.5278      0.00000
    498       9.5526      0.00000
    499       9.5615      0.00000
    500       9.5959      0.00000
    501       9.6089      0.00000
    502       9.6183      0.00000
    503       9.6281      0.00000
    504       9.6432      0.00000
    505       9.6523      0.00000
    506       9.6660      0.00000
    507       9.6777      0.00000
    508       9.6860      0.00000
    509       9.6882      0.00000
    510       9.7154      0.00000
    511       9.7272      0.00000
    512       9.7375      0.00000
    513       9.7619      0.00000
    514       9.7660      0.00000
    515       9.7845      0.00000
    516       9.8007      0.00000
    517       9.8129      0.00000
    518       9.8267      0.00000
    519       9.8483      0.00000
    520       9.8567      0.00000
    521       9.8722      0.00000
    522       9.8981      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3840      2.00000
      2     -36.2332      2.00000
      3     -36.1944      2.00000
      4     -36.1583      2.00000
      5     -36.1527      2.00000
      6     -36.0939      2.00000
      7     -36.0580      2.00000
      8     -35.9935      2.00000
      9     -35.9703      2.00000
     10     -35.9207      2.00000
     11     -35.9164      2.00000
     12     -35.8603      2.00000
     13     -35.8484      2.00000
     14     -35.8455      2.00000
     15     -35.8126      2.00000
     16     -35.8072      2.00000
     17     -35.7580      2.00000
     18     -35.7266      2.00000
     19     -35.6870      2.00000
     20     -35.6641      2.00000
     21     -35.6564      2.00000
     22     -35.5801      2.00000
     23     -35.5719      2.00000
     24     -35.5650      2.00000
     25     -35.5051      2.00000
     26     -35.5023      2.00000
     27     -35.4945      2.00000
     28     -35.4641      2.00000
     29     -35.4420      2.00000
     30     -35.4391      2.00000
     31     -18.6680      2.00000
     32     -18.6290      2.00000
     33     -18.5112      2.00000
     34     -18.4203      2.00000
     35     -18.3391      2.00000
     36     -18.3316      2.00000
     37     -18.2668      2.00000
     38     -18.2520      2.00000
     39     -18.2095      2.00000
     40     -18.1584      2.00000
     41     -18.1404      2.00000
     42     -18.0856      2.00000
     43     -18.0830      2.00000
     44     -18.0497      2.00000
     45     -18.0230      2.00000
     46     -18.0105      2.00000
     47     -17.9762      2.00000
     48     -17.9192      2.00000
     49     -17.8643      2.00000
     50     -17.6385      2.00000
     51     -17.6061      2.00000
     52     -17.5107      2.00000
     53     -17.4997      2.00000
     54     -17.4713      2.00000
     55     -17.4509      2.00000
     56     -17.4362      2.00000
     57     -17.3830      2.00000
     58     -17.3612      2.00000
     59     -17.3346      2.00000
     60     -17.3165      2.00000
     61     -17.3030      2.00000
     62     -17.2826      2.00000
     63     -17.2679      2.00000
     64     -17.2563      2.00000
     65     -17.2256      2.00000
     66     -17.2184      2.00000
     67     -17.2042      2.00000
     68     -17.1984      2.00000
     69     -17.1797      2.00000
     70     -17.1641      2.00000
     71     -17.1543      2.00000
     72     -17.1342      2.00000
     73     -17.1325      2.00000
     74     -17.1224      2.00000
     75     -17.1138      2.00000
     76     -17.1059      2.00000
     77     -17.0902      2.00000
     78     -17.0802      2.00000
     79     -17.0668      2.00000
     80     -17.0585      2.00000
     81     -17.0523      2.00000
     82     -17.0291      2.00000
     83     -17.0227      2.00000
     84     -17.0204      2.00000
     85     -17.0046      2.00000
     86     -16.9891      2.00000
     87     -16.9808      2.00000
     88     -16.9747      2.00000
     89     -16.9647      2.00000
     90     -16.9618      2.00000
     91     -16.9512      2.00000
     92     -16.9415      2.00000
     93     -16.9354      2.00000
     94     -16.9231      2.00000
     95     -16.9061      2.00000
     96     -16.8983      2.00000
     97     -16.8866      2.00000
     98     -16.8729      2.00000
     99     -16.8583      2.00000
    100     -16.8438      2.00000
    101     -16.8392      2.00000
    102     -16.8346      2.00000
    103     -16.8289      2.00000
    104     -16.8200      2.00000
    105     -16.8187      2.00000
    106     -16.8065      2.00000
    107     -16.7927      2.00000
    108     -16.7773      2.00000
    109     -16.7699      2.00000
    110     -16.7613      2.00000
    111     -16.7488      2.00000
    112     -16.7389      2.00000
    113     -16.7301      2.00000
    114     -16.7212      2.00000
    115     -16.7143      2.00000
    116     -16.7101      2.00000
    117     -16.6999      2.00000
    118     -16.6784      2.00000
    119     -16.6668      2.00000
    120     -16.6528      2.00000
    121     -16.6323      2.00000
    122     -16.6254      2.00000
    123     -16.6077      2.00000
    124     -16.6019      2.00000
    125     -16.5990      2.00000
    126     -16.5856      2.00000
    127     -16.5821      2.00000
    128     -16.5691      2.00000
    129     -16.5580      2.00000
    130     -16.5505      2.00000
    131     -16.5377      2.00000
    132     -16.5082      2.00000
    133     -16.4835      2.00000
    134     -16.4663      2.00000
    135     -16.4418      2.00000
    136     -16.4144      2.00000
    137     -16.3977      2.00000
    138     -16.3757      2.00000
    139     -16.3554      2.00000
    140     -15.7554      2.00000
    141     -15.7147      2.00000
    142     -15.6900      2.00000
    143     -15.6150      2.00000
    144     -15.5541      2.00000
    145     -15.5111      2.00000
    146     -15.4940      2.00000
    147     -15.4832      2.00000
    148     -15.4523      2.00000
    149     -15.4156      2.00000
    150     -15.4060      2.00000
    151     -15.3768      2.00000
    152     -15.3707      2.00000
    153     -15.3605      2.00000
    154     -15.3396      2.00000
    155     -15.3236      2.00000
    156     -15.3080      2.00000
    157     -15.2924      2.00000
    158     -15.2635      2.00000
    159     -15.2515      2.00000
    160     -15.2298      2.00000
    161     -15.2221      2.00000
    162     -15.2057      2.00000
    163     -15.1962      2.00000
    164     -15.1902      2.00000
    165     -15.1792      2.00000
    166     -15.1544      2.00000
    167     -15.1533      2.00000
    168     -15.1448      2.00000
    169     -15.1273      2.00000
    170     -15.1183      2.00000
    171     -15.0926      2.00000
    172     -15.0791      2.00000
    173     -15.0659      2.00000
    174     -15.0613      2.00000
    175     -15.0567      2.00000
    176     -15.0472      2.00000
    177     -15.0218      2.00000
    178     -15.0121      2.00000
    179     -15.0039      2.00000
    180     -14.9783      2.00000
    181     -14.9603      2.00000
    182     -14.9513      2.00000
    183     -14.9362      2.00000
    184     -14.9231      2.00000
    185     -14.9010      2.00000
    186     -14.8957      2.00000
    187     -14.8759      2.00000
    188     -14.8632      2.00000
    189     -14.8446      2.00000
    190     -14.8367      2.00000
    191     -14.8025      2.00000
    192     -14.7825      2.00000
    193     -14.7666      2.00000
    194     -14.7445      2.00000
    195     -14.6483      2.00000
    196     -14.6176      2.00000
    197     -14.5283      2.00000
    198     -14.4722      2.00000
    199      -6.2755      2.00000
    200      -5.3888      2.00000
    201      -5.2900      2.00000
    202      -5.2057      2.00000
    203      -5.1189      2.00000
    204      -5.0543      2.00000
    205      -5.0198      2.00000
    206      -4.9879      2.00000
    207      -4.9534      2.00000
    208      -4.9220      2.00000
    209      -4.9012      2.00000
    210      -4.8178      2.00000
    211      -4.8012      2.00000
    212      -4.7739      2.00000
    213      -4.7125      2.00000
    214      -4.6850      2.00000
    215      -4.6672      2.00000
    216      -4.6129      2.00000
    217      -4.5460      2.00000
    218      -3.5936      2.00000
    219      -3.4177      2.00000
    220      -3.3531      2.00000
    221      -3.2734      2.00000
    222      -3.1553      2.00000
    223      -3.1367      2.00000
    224      -3.1219      2.00000
    225      -3.1085      2.00000
    226      -3.0793      2.00000
    227      -3.0346      2.00000
    228      -3.0139      2.00000
    229      -2.9781      2.00000
    230      -2.9730      2.00000
    231      -2.9522      2.00000
    232      -2.9260      2.00000
    233      -2.9100      2.00000
    234      -2.8797      2.00000
    235      -2.8503      2.00000
    236      -2.8390      2.00000
    237      -2.8104      2.00000
    238      -2.7920      2.00000
    239      -2.7670      2.00000
    240      -2.7569      2.00000
    241      -2.7448      2.00000
    242      -2.7397      2.00000
    243      -2.7186      2.00000
    244      -2.7078      2.00000
    245      -2.6788      2.00000
    246      -2.6756      2.00000
    247      -2.6506      2.00000
    248      -2.6216      2.00000
    249      -2.6075      2.00000
    250      -2.6018      2.00000
    251      -2.5812      2.00000
    252      -2.5662      2.00000
    253      -2.5434      2.00000
    254      -2.5265      2.00000
    255      -2.5118      2.00000
    256      -2.5062      2.00000
    257      -2.4983      2.00000
    258      -2.4696      2.00000
    259      -2.4499      2.00000
    260      -2.4055      2.00000
    261      -2.3902      2.00000
    262      -2.3817      2.00000
    263      -2.3612      2.00000
    264      -2.3414      2.00000
    265      -2.3301      2.00000
    266      -2.2896      2.00000
    267      -2.2681      2.00000
    268      -2.2373      2.00000
    269      -2.2244      2.00000
    270      -2.2192      2.00000
    271      -2.1796      2.00000
    272      -2.1463      2.00000
    273      -2.1263      2.00000
    274      -2.0963      2.00000
    275      -2.0631      2.00000
    276      -1.9470      2.00000
    277      -1.6350      2.00000
    278      -1.3536      2.00000
    279      -1.2021      2.00000
    280      -1.0885      2.00000
    281      -1.0771      2.00000
    282      -1.0111      2.00000
    283      -0.9802      2.00000
    284      -0.9580      2.00000
    285      -0.9282      2.00000
    286      -0.8681      2.00000
    287      -0.8263      2.00000
    288      -0.8176      2.00000
    289      -0.8092      2.00000
    290      -0.7749      2.00000
    291      -0.7704      2.00000
    292      -0.7403      2.00000
    293      -0.7190      2.00000
    294      -0.7151      2.00000
    295      -0.6779      2.00000
    296      -0.6694      2.00000
    297      -0.6585      2.00000
    298      -0.6377      2.00000
    299      -0.6178      2.00000
    300      -0.6057      2.00000
    301      -0.5911      2.00000
    302      -0.5701      2.00000
    303      -0.5531      2.00000
    304      -0.5355      2.00000
    305      -0.5188      2.00000
    306      -0.4872      2.00000
    307      -0.4781      2.00000
    308      -0.4554      2.00000
    309      -0.4472      2.00000
    310      -0.4260      2.00000
    311      -0.3922      2.00000
    312      -0.3915      2.00000
    313      -0.3708      2.00000
    314      -0.3662      2.00000
    315      -0.3554      2.00000
    316      -0.3260      2.00000
    317      -0.3171      2.00000
    318      -0.3120      2.00000
    319      -0.3010      2.00000
    320      -0.2919      2.00000
    321      -0.2640      2.00000
    322      -0.2389      2.00000
    323      -0.2348      2.00000
    324      -0.2282      2.00000
    325      -0.2176      2.00000
    326      -0.2069      2.00000
    327      -0.1810      2.00000
    328      -0.1610      2.00000
    329      -0.1565      2.00000
    330      -0.1320      2.00000
    331      -0.1258      2.00000
    332      -0.1122      2.00000
    333      -0.0767      2.00000
    334      -0.0626      2.00000
    335      -0.0523      2.00000
    336      -0.0147      2.00000
    337      -0.0008      2.00000
    338       0.0075      2.00000
    339       0.0352      2.00000
    340       0.0379      2.00000
    341       0.0543      2.00000
    342       0.0818      2.00000
    343       0.0877      2.00000
    344       0.1175      2.00000
    345       0.1510      2.00000
    346       0.1596      2.00000
    347       0.1956      2.00000
    348       0.2109      2.00000
    349       0.2142      2.00000
    350       0.2320      2.00000
    351       0.2482      2.00000
    352       0.2764      2.00000
    353       0.2942      2.00000
    354       0.3237      2.00000
    355       0.3295      2.00000
    356       0.3717      2.00000
    357       0.4058      2.00000
    358       0.4146      2.00000
    359       0.4468      2.00000
    360       0.4635      2.00000
    361       0.4779      2.00000
    362       0.5167      2.00000
    363       0.5376      2.00000
    364       0.5672      2.00000
    365       0.6274      2.00000
    366       0.6713      2.00000
    367       0.6915      2.00000
    368       0.7039      2.00000
    369       0.7096      2.00000
    370       0.7463      2.00000
    371       0.8265      2.00000
    372       0.8727      2.00000
    373       0.9136      2.00000
    374       0.9493      2.00000
    375       0.9745      2.00000
    376       0.9893      2.00000
    377       1.0457      2.00000
    378       1.0581      2.00000
    379       1.0750      2.00000
    380       1.0911      2.00000
    381       1.1041      2.00000
    382       1.1203      2.00000
    383       1.1328      2.00000
    384       1.1638      2.00000
    385       1.1958      2.00000
    386       1.2115      2.00000
    387       1.2214      2.00000
    388       1.2386      2.00000
    389       1.2443      2.00000
    390       1.2606      2.00000
    391       1.2673      2.00000
    392       1.2801      2.00000
    393       1.2951      2.00000
    394       1.3120      2.00000
    395       1.3229      2.00000
    396       1.3300      2.00000
    397       1.3516      2.00000
    398       1.3703      2.00000
    399       1.3966      2.00000
    400       1.4025      2.00000
    401       1.4061      2.00000
    402       1.4258      2.00000
    403       1.4461      2.00000
    404       1.4511      2.00000
    405       1.4611      2.00000
    406       1.4676      2.00000
    407       1.4856      2.00000
    408       1.5010      2.00000
    409       1.5089      2.00000
    410       1.5159      2.00000
    411       1.5580      2.00000
    412       1.5631      2.00000
    413       1.5854      2.00000
    414       1.5898      2.00000
    415       1.6029      2.00000
    416       1.6136      2.00000
    417       1.6279      2.00000
    418       1.6480      2.00000
    419       1.6787      2.00000
    420       1.7120      2.00000
    421       1.7217      2.00000
    422       1.7379      2.00000
    423       1.7491      2.00000
    424       1.7634      2.00000
    425       1.7749      2.00000
    426       1.7993      2.00000
    427       1.8290      2.00000
    428       1.8797      2.00000
    429       1.9234      2.00000
    430       1.9390      2.00000
    431       1.9921      2.00000
    432       2.0310      2.00000
    433       7.5880      0.00000
    434       7.9534      0.00000
    435       8.0526      0.00000
    436       8.0987      0.00000
    437       8.1715      0.00000
    438       8.2012      0.00000
    439       8.2804      0.00000
    440       8.3868      0.00000
    441       8.3940      0.00000
    442       8.4501      0.00000
    443       8.4794      0.00000
    444       8.4958      0.00000
    445       8.5551      0.00000
    446       8.5959      0.00000
    447       8.6162      0.00000
    448       8.6401      0.00000
    449       8.6525      0.00000
    450       8.6750      0.00000
    451       8.6905      0.00000
    452       8.7485      0.00000
    453       8.7734      0.00000
    454       8.8070      0.00000
    455       8.8123      0.00000
    456       8.8201      0.00000
    457       8.8496      0.00000
    458       8.8717      0.00000
    459       8.8911      0.00000
    460       8.9100      0.00000
    461       8.9241      0.00000
    462       8.9673      0.00000
    463       8.9885      0.00000
    464       8.9979      0.00000
    465       9.0185      0.00000
    466       9.0519      0.00000
    467       9.0785      0.00000
    468       9.0919      0.00000
    469       9.1131      0.00000
    470       9.1225      0.00000
    471       9.1505      0.00000
    472       9.1616      0.00000
    473       9.1664      0.00000
    474       9.1718      0.00000
    475       9.2015      0.00000
    476       9.2158      0.00000
    477       9.2425      0.00000
    478       9.2492      0.00000
    479       9.2591      0.00000
    480       9.2854      0.00000
    481       9.2897      0.00000
    482       9.2974      0.00000
    483       9.3061      0.00000
    484       9.3283      0.00000
    485       9.3504      0.00000
    486       9.3596      0.00000
    487       9.3694      0.00000
    488       9.3872      0.00000
    489       9.3970      0.00000
    490       9.4110      0.00000
    491       9.4294      0.00000
    492       9.4383      0.00000
    493       9.4547      0.00000
    494       9.4722      0.00000
    495       9.4967      0.00000
    496       9.5069      0.00000
    497       9.5248      0.00000
    498       9.5371      0.00000
    499       9.5400      0.00000
    500       9.5664      0.00000
    501       9.5769      0.00000
    502       9.5837      0.00000
    503       9.5942      0.00000
    504       9.5982      0.00000
    505       9.6196      0.00000
    506       9.6309      0.00000
    507       9.6509      0.00000
    508       9.6581      0.00000
    509       9.6732      0.00000
    510       9.6788      0.00000
    511       9.6859      0.00000
    512       9.7041      0.00000
    513       9.7111      0.00000
    514       9.7283      0.00000
    515       9.7604      0.00000
    516       9.7649      0.00000
    517       9.7952      0.00000
    518       9.8124      0.00000
    519       9.8312      0.00000
    520       9.8429      0.00000
    521       9.8582      0.00000
    522       9.8890      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3840      2.00000
      2     -36.2332      2.00000
      3     -36.1944      2.00000
      4     -36.1583      2.00000
      5     -36.1527      2.00000
      6     -36.0939      2.00000
      7     -36.0580      2.00000
      8     -35.9935      2.00000
      9     -35.9703      2.00000
     10     -35.9207      2.00000
     11     -35.9164      2.00000
     12     -35.8603      2.00000
     13     -35.8484      2.00000
     14     -35.8455      2.00000
     15     -35.8126      2.00000
     16     -35.8072      2.00000
     17     -35.7580      2.00000
     18     -35.7266      2.00000
     19     -35.6870      2.00000
     20     -35.6641      2.00000
     21     -35.6564      2.00000
     22     -35.5801      2.00000
     23     -35.5719      2.00000
     24     -35.5650      2.00000
     25     -35.5051      2.00000
     26     -35.5023      2.00000
     27     -35.4945      2.00000
     28     -35.4641      2.00000
     29     -35.4420      2.00000
     30     -35.4391      2.00000
     31     -18.6807      2.00000
     32     -18.5788      2.00000
     33     -18.5509      2.00000
     34     -18.4090      2.00000
     35     -18.3596      2.00000
     36     -18.3278      2.00000
     37     -18.2652      2.00000
     38     -18.2514      2.00000
     39     -18.2075      2.00000
     40     -18.1573      2.00000
     41     -18.1514      2.00000
     42     -18.0883      2.00000
     43     -18.0745      2.00000
     44     -18.0499      2.00000
     45     -18.0233      2.00000
     46     -18.0055      2.00000
     47     -17.9771      2.00000
     48     -17.9258      2.00000
     49     -17.8635      2.00000
     50     -17.6165      2.00000
     51     -17.5870      2.00000
     52     -17.5315      2.00000
     53     -17.5082      2.00000
     54     -17.4511      2.00000
     55     -17.4337      2.00000
     56     -17.4122      2.00000
     57     -17.4086      2.00000
     58     -17.3653      2.00000
     59     -17.3543      2.00000
     60     -17.3311      2.00000
     61     -17.3149      2.00000
     62     -17.2939      2.00000
     63     -17.2663      2.00000
     64     -17.2461      2.00000
     65     -17.2303      2.00000
     66     -17.2147      2.00000
     67     -17.2034      2.00000
     68     -17.2017      2.00000
     69     -17.1938      2.00000
     70     -17.1658      2.00000
     71     -17.1465      2.00000
     72     -17.1375      2.00000
     73     -17.1245      2.00000
     74     -17.1170      2.00000
     75     -17.1095      2.00000
     76     -17.1022      2.00000
     77     -17.0845      2.00000
     78     -17.0755      2.00000
     79     -17.0673      2.00000
     80     -17.0647      2.00000
     81     -17.0441      2.00000
     82     -17.0322      2.00000
     83     -17.0263      2.00000
     84     -17.0166      2.00000
     85     -17.0000      2.00000
     86     -16.9974      2.00000
     87     -16.9896      2.00000
     88     -16.9782      2.00000
     89     -16.9652      2.00000
     90     -16.9580      2.00000
     91     -16.9488      2.00000
     92     -16.9400      2.00000
     93     -16.9346      2.00000
     94     -16.9224      2.00000
     95     -16.9091      2.00000
     96     -16.8922      2.00000
     97     -16.8865      2.00000
     98     -16.8840      2.00000
     99     -16.8695      2.00000
    100     -16.8499      2.00000
    101     -16.8396      2.00000
    102     -16.8314      2.00000
    103     -16.8252      2.00000
    104     -16.8219      2.00000
    105     -16.8135      2.00000
    106     -16.8026      2.00000
    107     -16.7969      2.00000
    108     -16.7690      2.00000
    109     -16.7670      2.00000
    110     -16.7522      2.00000
    111     -16.7460      2.00000
    112     -16.7409      2.00000
    113     -16.7281      2.00000
    114     -16.7180      2.00000
    115     -16.7101      2.00000
    116     -16.7059      2.00000
    117     -16.7012      2.00000
    118     -16.6937      2.00000
    119     -16.6724      2.00000
    120     -16.6509      2.00000
    121     -16.6372      2.00000
    122     -16.6241      2.00000
    123     -16.6122      2.00000
    124     -16.5995      2.00000
    125     -16.5949      2.00000
    126     -16.5890      2.00000
    127     -16.5814      2.00000
    128     -16.5647      2.00000
    129     -16.5540      2.00000
    130     -16.5514      2.00000
    131     -16.5361      2.00000
    132     -16.5088      2.00000
    133     -16.4865      2.00000
    134     -16.4640      2.00000
    135     -16.4402      2.00000
    136     -16.4093      2.00000
    137     -16.3985      2.00000
    138     -16.3817      2.00000
    139     -16.3513      2.00000
    140     -15.7439      2.00000
    141     -15.6977      2.00000
    142     -15.6843      2.00000
    143     -15.6299      2.00000
    144     -15.5633      2.00000
    145     -15.5077      2.00000
    146     -15.5036      2.00000
    147     -15.4871      2.00000
    148     -15.4383      2.00000
    149     -15.4286      2.00000
    150     -15.4227      2.00000
    151     -15.3862      2.00000
    152     -15.3658      2.00000
    153     -15.3488      2.00000
    154     -15.3473      2.00000
    155     -15.3303      2.00000
    156     -15.3034      2.00000
    157     -15.2894      2.00000
    158     -15.2708      2.00000
    159     -15.2536      2.00000
    160     -15.2219      2.00000
    161     -15.2130      2.00000
    162     -15.2058      2.00000
    163     -15.1938      2.00000
    164     -15.1861      2.00000
    165     -15.1853      2.00000
    166     -15.1633      2.00000
    167     -15.1507      2.00000
    168     -15.1445      2.00000
    169     -15.1209      2.00000
    170     -15.1135      2.00000
    171     -15.0991      2.00000
    172     -15.0836      2.00000
    173     -15.0612      2.00000
    174     -15.0582      2.00000
    175     -15.0542      2.00000
    176     -15.0531      2.00000
    177     -15.0156      2.00000
    178     -15.0117      2.00000
    179     -15.0028      2.00000
    180     -14.9770      2.00000
    181     -14.9619      2.00000
    182     -14.9476      2.00000
    183     -14.9383      2.00000
    184     -14.9187      2.00000
    185     -14.9023      2.00000
    186     -14.8991      2.00000
    187     -14.8793      2.00000
    188     -14.8601      2.00000
    189     -14.8466      2.00000
    190     -14.8386      2.00000
    191     -14.8015      2.00000
    192     -14.7794      2.00000
    193     -14.7695      2.00000
    194     -14.7430      2.00000
    195     -14.6485      2.00000
    196     -14.6179      2.00000
    197     -14.5285      2.00000
    198     -14.4723      2.00000
    199      -6.2732      2.00000
    200      -5.3807      2.00000
    201      -5.2827      2.00000
    202      -5.2325      2.00000
    203      -5.1202      2.00000
    204      -5.0509      2.00000
    205      -5.0084      2.00000
    206      -4.9868      2.00000
    207      -4.9525      2.00000
    208      -4.9252      2.00000
    209      -4.9039      2.00000
    210      -4.8134      2.00000
    211      -4.8013      2.00000
    212      -4.7725      2.00000
    213      -4.7065      2.00000
    214      -4.6873      2.00000
    215      -4.6692      2.00000
    216      -4.6158      2.00000
    217      -4.5473      2.00000
    218      -3.5739      2.00000
    219      -3.3929      2.00000
    220      -3.2973      2.00000
    221      -3.2863      2.00000
    222      -3.1663      2.00000
    223      -3.1517      2.00000
    224      -3.1462      2.00000
    225      -3.1206      2.00000
    226      -3.0790      2.00000
    227      -3.0385      2.00000
    228      -3.0147      2.00000
    229      -2.9796      2.00000
    230      -2.9751      2.00000
    231      -2.9652      2.00000
    232      -2.9614      2.00000
    233      -2.9222      2.00000
    234      -2.8936      2.00000
    235      -2.8804      2.00000
    236      -2.8258      2.00000
    237      -2.8058      2.00000
    238      -2.7992      2.00000
    239      -2.7682      2.00000
    240      -2.7525      2.00000
    241      -2.7407      2.00000
    242      -2.7209      2.00000
    243      -2.7155      2.00000
    244      -2.7084      2.00000
    245      -2.6878      2.00000
    246      -2.6822      2.00000
    247      -2.6624      2.00000
    248      -2.6389      2.00000
    249      -2.6235      2.00000
    250      -2.5986      2.00000
    251      -2.5797      2.00000
    252      -2.5530      2.00000
    253      -2.5354      2.00000
    254      -2.5314      2.00000
    255      -2.5056      2.00000
    256      -2.4914      2.00000
    257      -2.4839      2.00000
    258      -2.4606      2.00000
    259      -2.4308      2.00000
    260      -2.4104      2.00000
    261      -2.3944      2.00000
    262      -2.3834      2.00000
    263      -2.3636      2.00000
    264      -2.3354      2.00000
    265      -2.3010      2.00000
    266      -2.2923      2.00000
    267      -2.2826      2.00000
    268      -2.2331      2.00000
    269      -2.2224      2.00000
    270      -2.2147      2.00000
    271      -2.1747      2.00000
    272      -2.1456      2.00000
    273      -2.1236      2.00000
    274      -2.0982      2.00000
    275      -2.0633      2.00000
    276      -1.9472      2.00000
    277      -1.6351      2.00000
    278      -1.2943      2.00000
    279      -1.1988      2.00000
    280      -1.1195      2.00000
    281      -1.0861      2.00000
    282      -1.0314      2.00000
    283      -0.9628      2.00000
    284      -0.9538      2.00000
    285      -0.9356      2.00000
    286      -0.8713      2.00000
    287      -0.8493      2.00000
    288      -0.8183      2.00000
    289      -0.8092      2.00000
    290      -0.7871      2.00000
    291      -0.7566      2.00000
    292      -0.7352      2.00000
    293      -0.7262      2.00000
    294      -0.7128      2.00000
    295      -0.6920      2.00000
    296      -0.6827      2.00000
    297      -0.6494      2.00000
    298      -0.6259      2.00000
    299      -0.6171      2.00000
    300      -0.6076      2.00000
    301      -0.5775      2.00000
    302      -0.5717      2.00000
    303      -0.5547      2.00000
    304      -0.5351      2.00000
    305      -0.5306      2.00000
    306      -0.4869      2.00000
    307      -0.4686      2.00000
    308      -0.4646      2.00000
    309      -0.4564      2.00000
    310      -0.4277      2.00000
    311      -0.4047      2.00000
    312      -0.4003      2.00000
    313      -0.3699      2.00000
    314      -0.3650      2.00000
    315      -0.3510      2.00000
    316      -0.3324      2.00000
    317      -0.3187      2.00000
    318      -0.3102      2.00000
    319      -0.2968      2.00000
    320      -0.2789      2.00000
    321      -0.2753      2.00000
    322      -0.2452      2.00000
    323      -0.2394      2.00000
    324      -0.2351      2.00000
    325      -0.2187      2.00000
    326      -0.2048      2.00000
    327      -0.1734      2.00000
    328      -0.1560      2.00000
    329      -0.1391      2.00000
    330      -0.1351      2.00000
    331      -0.1325      2.00000
    332      -0.1204      2.00000
    333      -0.0772      2.00000
    334      -0.0600      2.00000
    335      -0.0389      2.00000
    336      -0.0187      2.00000
    337      -0.0030      2.00000
    338       0.0031      2.00000
    339       0.0261      2.00000
    340       0.0445      2.00000
    341       0.0561      2.00000
    342       0.0742      2.00000
    343       0.0848      2.00000
    344       0.1291      2.00000
    345       0.1562      2.00000
    346       0.1743      2.00000
    347       0.1846      2.00000
    348       0.2057      2.00000
    349       0.2215      2.00000
    350       0.2386      2.00000
    351       0.2538      2.00000
    352       0.2716      2.00000
    353       0.3029      2.00000
    354       0.3252      2.00000
    355       0.3314      2.00000
    356       0.3693      2.00000
    357       0.3938      2.00000
    358       0.4164      2.00000
    359       0.4406      2.00000
    360       0.4658      2.00000
    361       0.4856      2.00000
    362       0.5101      2.00000
    363       0.5342      2.00000
    364       0.5633      2.00000
    365       0.6294      2.00000
    366       0.6757      2.00000
    367       0.6874      2.00000
    368       0.7091      2.00000
    369       0.7179      2.00000
    370       0.7642      2.00000
    371       0.8305      2.00000
    372       0.8573      2.00000
    373       0.9162      2.00000
    374       0.9622      2.00000
    375       0.9805      2.00000
    376       1.0174      2.00000
    377       1.0309      2.00000
    378       1.0521      2.00000
    379       1.0755      2.00000
    380       1.0796      2.00000
    381       1.1075      2.00000
    382       1.1166      2.00000
    383       1.1411      2.00000
    384       1.1643      2.00000
    385       1.1822      2.00000
    386       1.2053      2.00000
    387       1.2199      2.00000
    388       1.2297      2.00000
    389       1.2542      2.00000
    390       1.2619      2.00000
    391       1.2727      2.00000
    392       1.2855      2.00000
    393       1.2945      2.00000
    394       1.3187      2.00000
    395       1.3304      2.00000
    396       1.3407      2.00000
    397       1.3561      2.00000
    398       1.3847      2.00000
    399       1.3985      2.00000
    400       1.4030      2.00000
    401       1.4102      2.00000
    402       1.4200      2.00000
    403       1.4282      2.00000
    404       1.4471      2.00000
    405       1.4658      2.00000
    406       1.4728      2.00000
    407       1.4827      2.00000
    408       1.4897      2.00000
    409       1.4973      2.00000
    410       1.5077      2.00000
    411       1.5501      2.00000
    412       1.5577      2.00000
    413       1.5799      2.00000
    414       1.5880      2.00000
    415       1.5983      2.00000
    416       1.6200      2.00000
    417       1.6279      2.00000
    418       1.6681      2.00000
    419       1.6804      2.00000
    420       1.7161      2.00000
    421       1.7233      2.00000
    422       1.7296      2.00000
    423       1.7467      2.00000
    424       1.7629      2.00000
    425       1.7789      2.00000
    426       1.8013      2.00000
    427       1.8293      2.00000
    428       1.8816      2.00000
    429       1.9182      2.00000
    430       1.9409      2.00000
    431       1.9945      2.00000
    432       2.0314      2.00000
    433       7.6149      0.00000
    434       7.9460      0.00000
    435       8.0724      0.00000
    436       8.1059      0.00000
    437       8.1287      0.00000
    438       8.1828      0.00000
    439       8.3068      0.00000
    440       8.3870      0.00000
    441       8.4033      0.00000
    442       8.4305      0.00000
    443       8.4571      0.00000
    444       8.4790      0.00000
    445       8.5238      0.00000
    446       8.5822      0.00000
    447       8.6165      0.00000
    448       8.6226      0.00000
    449       8.6462      0.00000
    450       8.7084      0.00000
    451       8.7373      0.00000
    452       8.7669      0.00000
    453       8.7905      0.00000
    454       8.7944      0.00000
    455       8.8206      0.00000
    456       8.8303      0.00000
    457       8.8505      0.00000
    458       8.9020      0.00000
    459       8.9119      0.00000
    460       8.9176      0.00000
    461       8.9454      0.00000
    462       8.9571      0.00000
    463       8.9713      0.00000
    464       8.9969      0.00000
    465       9.0295      0.00000
    466       9.0423      0.00000
    467       9.0683      0.00000
    468       9.0792      0.00000
    469       9.1046      0.00000
    470       9.1241      0.00000
    471       9.1316      0.00000
    472       9.1403      0.00000
    473       9.1609      0.00000
    474       9.1832      0.00000
    475       9.1957      0.00000
    476       9.2061      0.00000
    477       9.2406      0.00000
    478       9.2446      0.00000
    479       9.2593      0.00000
    480       9.2804      0.00000
    481       9.2857      0.00000
    482       9.3039      0.00000
    483       9.3111      0.00000
    484       9.3266      0.00000
    485       9.3393      0.00000
    486       9.3552      0.00000
    487       9.3625      0.00000
    488       9.3795      0.00000
    489       9.3821      0.00000
    490       9.4089      0.00000
    491       9.4278      0.00000
    492       9.4533      0.00000
    493       9.4598      0.00000
    494       9.4717      0.00000
    495       9.4918      0.00000
    496       9.5052      0.00000
    497       9.5163      0.00000
    498       9.5331      0.00000
    499       9.5465      0.00000
    500       9.5529      0.00000
    501       9.5722      0.00000
    502       9.5822      0.00000
    503       9.5846      0.00000
    504       9.5996      0.00000
    505       9.6181      0.00000
    506       9.6253      0.00000
    507       9.6382      0.00000
    508       9.6552      0.00000
    509       9.6613      0.00000
    510       9.6656      0.00000
    511       9.6864      0.00000
    512       9.6952      0.00000
    513       9.7142      0.00000
    514       9.7375      0.00000
    515       9.7541      0.00000
    516       9.7769      0.00000
    517       9.7954      0.00000
    518       9.8080      0.00000
    519       9.8138      0.00000
    520       9.8551      0.00000
    521       9.8724      0.00000
    522       9.8765      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3840      2.00000
      2     -36.2332      2.00000
      3     -36.1944      2.00000
      4     -36.1583      2.00000
      5     -36.1527      2.00000
      6     -36.0939      2.00000
      7     -36.0580      2.00000
      8     -35.9935      2.00000
      9     -35.9703      2.00000
     10     -35.9207      2.00000
     11     -35.9164      2.00000
     12     -35.8603      2.00000
     13     -35.8484      2.00000
     14     -35.8455      2.00000
     15     -35.8126      2.00000
     16     -35.8072      2.00000
     17     -35.7580      2.00000
     18     -35.7266      2.00000
     19     -35.6870      2.00000
     20     -35.6641      2.00000
     21     -35.6564      2.00000
     22     -35.5801      2.00000
     23     -35.5719      2.00000
     24     -35.5650      2.00000
     25     -35.5051      2.00000
     26     -35.5023      2.00000
     27     -35.4945      2.00000
     28     -35.4641      2.00000
     29     -35.4420      2.00000
     30     -35.4391      2.00000
     31     -18.6592      2.00000
     32     -18.5812      2.00000
     33     -18.5614      2.00000
     34     -18.4232      2.00000
     35     -18.3320      2.00000
     36     -18.3262      2.00000
     37     -18.2717      2.00000
     38     -18.2504      2.00000
     39     -18.2143      2.00000
     40     -18.1794      2.00000
     41     -18.1588      2.00000
     42     -18.0876      2.00000
     43     -18.0742      2.00000
     44     -18.0529      2.00000
     45     -18.0249      2.00000
     46     -18.0052      2.00000
     47     -17.9808      2.00000
     48     -17.9253      2.00000
     49     -17.8614      2.00000
     50     -17.6354      2.00000
     51     -17.5432      2.00000
     52     -17.5152      2.00000
     53     -17.5061      2.00000
     54     -17.4980      2.00000
     55     -17.4565      2.00000
     56     -17.3880      2.00000
     57     -17.3735      2.00000
     58     -17.3484      2.00000
     59     -17.3293      2.00000
     60     -17.3231      2.00000
     61     -17.3018      2.00000
     62     -17.2981      2.00000
     63     -17.2799      2.00000
     64     -17.2753      2.00000
     65     -17.2394      2.00000
     66     -17.2245      2.00000
     67     -17.2043      2.00000
     68     -17.2005      2.00000
     69     -17.1907      2.00000
     70     -17.1740      2.00000
     71     -17.1518      2.00000
     72     -17.1373      2.00000
     73     -17.1302      2.00000
     74     -17.1223      2.00000
     75     -17.1034      2.00000
     76     -17.0952      2.00000
     77     -17.0918      2.00000
     78     -17.0745      2.00000
     79     -17.0632      2.00000
     80     -17.0524      2.00000
     81     -17.0509      2.00000
     82     -17.0415      2.00000
     83     -17.0277      2.00000
     84     -17.0147      2.00000
     85     -17.0015      2.00000
     86     -16.9918      2.00000
     87     -16.9802      2.00000
     88     -16.9753      2.00000
     89     -16.9630      2.00000
     90     -16.9602      2.00000
     91     -16.9569      2.00000
     92     -16.9418      2.00000
     93     -16.9344      2.00000
     94     -16.9235      2.00000
     95     -16.8972      2.00000
     96     -16.8901      2.00000
     97     -16.8855      2.00000
     98     -16.8790      2.00000
     99     -16.8683      2.00000
    100     -16.8602      2.00000
    101     -16.8422      2.00000
    102     -16.8410      2.00000
    103     -16.8316      2.00000
    104     -16.8223      2.00000
    105     -16.8110      2.00000
    106     -16.8051      2.00000
    107     -16.7871      2.00000
    108     -16.7725      2.00000
    109     -16.7631      2.00000
    110     -16.7548      2.00000
    111     -16.7463      2.00000
    112     -16.7426      2.00000
    113     -16.7250      2.00000
    114     -16.7183      2.00000
    115     -16.7131      2.00000
    116     -16.7094      2.00000
    117     -16.7026      2.00000
    118     -16.6845      2.00000
    119     -16.6685      2.00000
    120     -16.6404      2.00000
    121     -16.6393      2.00000
    122     -16.6269      2.00000
    123     -16.6133      2.00000
    124     -16.6035      2.00000
    125     -16.5957      2.00000
    126     -16.5868      2.00000
    127     -16.5829      2.00000
    128     -16.5701      2.00000
    129     -16.5517      2.00000
    130     -16.5493      2.00000
    131     -16.5386      2.00000
    132     -16.5095      2.00000
    133     -16.4817      2.00000
    134     -16.4629      2.00000
    135     -16.4459      2.00000
    136     -16.4116      2.00000
    137     -16.3976      2.00000
    138     -16.3783      2.00000
    139     -16.3528      2.00000
    140     -15.7717      2.00000
    141     -15.6911      2.00000
    142     -15.6641      2.00000
    143     -15.6210      2.00000
    144     -15.5647      2.00000
    145     -15.5136      2.00000
    146     -15.5052      2.00000
    147     -15.4785      2.00000
    148     -15.4539      2.00000
    149     -15.4384      2.00000
    150     -15.4078      2.00000
    151     -15.3766      2.00000
    152     -15.3531      2.00000
    153     -15.3448      2.00000
    154     -15.3363      2.00000
    155     -15.3301      2.00000
    156     -15.3168      2.00000
    157     -15.2896      2.00000
    158     -15.2625      2.00000
    159     -15.2516      2.00000
    160     -15.2312      2.00000
    161     -15.2218      2.00000
    162     -15.2080      2.00000
    163     -15.1925      2.00000
    164     -15.1906      2.00000
    165     -15.1867      2.00000
    166     -15.1605      2.00000
    167     -15.1481      2.00000
    168     -15.1440      2.00000
    169     -15.1298      2.00000
    170     -15.1193      2.00000
    171     -15.0928      2.00000
    172     -15.0830      2.00000
    173     -15.0659      2.00000
    174     -15.0573      2.00000
    175     -15.0535      2.00000
    176     -15.0523      2.00000
    177     -15.0179      2.00000
    178     -15.0123      2.00000
    179     -15.0063      2.00000
    180     -14.9775      2.00000
    181     -14.9651      2.00000
    182     -14.9473      2.00000
    183     -14.9327      2.00000
    184     -14.9250      2.00000
    185     -14.8985      2.00000
    186     -14.8962      2.00000
    187     -14.8813      2.00000
    188     -14.8643      2.00000
    189     -14.8420      2.00000
    190     -14.8381      2.00000
    191     -14.8031      2.00000
    192     -14.7779      2.00000
    193     -14.7706      2.00000
    194     -14.7438      2.00000
    195     -14.6478      2.00000
    196     -14.6176      2.00000
    197     -14.5282      2.00000
    198     -14.4723      2.00000
    199      -6.2681      2.00000
    200      -5.4040      2.00000
    201      -5.2881      2.00000
    202      -5.1949      2.00000
    203      -5.1313      2.00000
    204      -5.0512      2.00000
    205      -5.0030      2.00000
    206      -4.9945      2.00000
    207      -4.9549      2.00000
    208      -4.9240      2.00000
    209      -4.9008      2.00000
    210      -4.8154      2.00000
    211      -4.7957      2.00000
    212      -4.7808      2.00000
    213      -4.7085      2.00000
    214      -4.6887      2.00000
    215      -4.6644      2.00000
    216      -4.6139      2.00000
    217      -4.5467      2.00000
    218      -3.5524      2.00000
    219      -3.3781      2.00000
    220      -3.3007      2.00000
    221      -3.2642      2.00000
    222      -3.1684      2.00000
    223      -3.1469      2.00000
    224      -3.1183      2.00000
    225      -3.0980      2.00000
    226      -3.0684      2.00000
    227      -3.0471      2.00000
    228      -3.0358      2.00000
    229      -3.0072      2.00000
    230      -2.9774      2.00000
    231      -2.9739      2.00000
    232      -2.9402      2.00000
    233      -2.9316      2.00000
    234      -2.8816      2.00000
    235      -2.8559      2.00000
    236      -2.8233      2.00000
    237      -2.8079      2.00000
    238      -2.7730      2.00000
    239      -2.7646      2.00000
    240      -2.7537      2.00000
    241      -2.7452      2.00000
    242      -2.7332      2.00000
    243      -2.7246      2.00000
    244      -2.7005      2.00000
    245      -2.6871      2.00000
    246      -2.6746      2.00000
    247      -2.6497      2.00000
    248      -2.6398      2.00000
    249      -2.6206      2.00000
    250      -2.6024      2.00000
    251      -2.5924      2.00000
    252      -2.5781      2.00000
    253      -2.5515      2.00000
    254      -2.5366      2.00000
    255      -2.5260      2.00000
    256      -2.5115      2.00000
    257      -2.4873      2.00000
    258      -2.4525      2.00000
    259      -2.4370      2.00000
    260      -2.4242      2.00000
    261      -2.4022      2.00000
    262      -2.3869      2.00000
    263      -2.3602      2.00000
    264      -2.3564      2.00000
    265      -2.3320      2.00000
    266      -2.2891      2.00000
    267      -2.2759      2.00000
    268      -2.2395      2.00000
    269      -2.2189      2.00000
    270      -2.2140      2.00000
    271      -2.1791      2.00000
    272      -2.1457      2.00000
    273      -2.1263      2.00000
    274      -2.0950      2.00000
    275      -2.0584      2.00000
    276      -1.9488      2.00000
    277      -1.6349      2.00000
    278      -1.3939      2.00000
    279      -1.2081      2.00000
    280      -1.1034      2.00000
    281      -1.0533      2.00000
    282      -1.0028      2.00000
    283      -0.9898      2.00000
    284      -0.9467      2.00000
    285      -0.9218      2.00000
    286      -0.8588      2.00000
    287      -0.8553      2.00000
    288      -0.8154      2.00000
    289      -0.7983      2.00000
    290      -0.7733      2.00000
    291      -0.7535      2.00000
    292      -0.7361      2.00000
    293      -0.7296      2.00000
    294      -0.7020      2.00000
    295      -0.6934      2.00000
    296      -0.6782      2.00000
    297      -0.6500      2.00000
    298      -0.6429      2.00000
    299      -0.6255      2.00000
    300      -0.6073      2.00000
    301      -0.6039      2.00000
    302      -0.5761      2.00000
    303      -0.5570      2.00000
    304      -0.5380      2.00000
    305      -0.5120      2.00000
    306      -0.4932      2.00000
    307      -0.4672      2.00000
    308      -0.4568      2.00000
    309      -0.4439      2.00000
    310      -0.4417      2.00000
    311      -0.4012      2.00000
    312      -0.3906      2.00000
    313      -0.3668      2.00000
    314      -0.3499      2.00000
    315      -0.3445      2.00000
    316      -0.3286      2.00000
    317      -0.3181      2.00000
    318      -0.3110      2.00000
    319      -0.2954      2.00000
    320      -0.2832      2.00000
    321      -0.2660      2.00000
    322      -0.2475      2.00000
    323      -0.2327      2.00000
    324      -0.2217      2.00000
    325      -0.2193      2.00000
    326      -0.1970      2.00000
    327      -0.1784      2.00000
    328      -0.1648      2.00000
    329      -0.1415      2.00000
    330      -0.1324      2.00000
    331      -0.1221      2.00000
    332      -0.1041      2.00000
    333      -0.0834      2.00000
    334      -0.0721      2.00000
    335      -0.0424      2.00000
    336      -0.0190      2.00000
    337      -0.0087      2.00000
    338       0.0034      2.00000
    339       0.0393      2.00000
    340       0.0546      2.00000
    341       0.0591      2.00000
    342       0.0874      2.00000
    343       0.0974      2.00000
    344       0.1161      2.00000
    345       0.1486      2.00000
    346       0.1833      2.00000
    347       0.1875      2.00000
    348       0.2053      2.00000
    349       0.2179      2.00000
    350       0.2376      2.00000
    351       0.2464      2.00000
    352       0.2740      2.00000
    353       0.3000      2.00000
    354       0.3269      2.00000
    355       0.3323      2.00000
    356       0.3733      2.00000
    357       0.3964      2.00000
    358       0.4171      2.00000
    359       0.4387      2.00000
    360       0.4684      2.00000
    361       0.4845      2.00000
    362       0.5125      2.00000
    363       0.5349      2.00000
    364       0.5616      2.00000
    365       0.6282      2.00000
    366       0.6707      2.00000
    367       0.6926      2.00000
    368       0.7009      2.00000
    369       0.7142      2.00000
    370       0.8017      2.00000
    371       0.8484      2.00000
    372       0.8825      2.00000
    373       0.9170      2.00000
    374       0.9269      2.00000
    375       0.9578      2.00000
    376       1.0085      2.00000
    377       1.0436      2.00000
    378       1.0668      2.00000
    379       1.0776      2.00000
    380       1.0865      2.00000
    381       1.0954      2.00000
    382       1.1127      2.00000
    383       1.1226      2.00000
    384       1.1495      2.00000
    385       1.1949      2.00000
    386       1.2030      2.00000
    387       1.2217      2.00000
    388       1.2285      2.00000
    389       1.2423      2.00000
    390       1.2612      2.00000
    391       1.2687      2.00000
    392       1.2877      2.00000
    393       1.3062      2.00000
    394       1.3198      2.00000
    395       1.3293      2.00000
    396       1.3322      2.00000
    397       1.3429      2.00000
    398       1.3690      2.00000
    399       1.3871      2.00000
    400       1.4041      2.00000
    401       1.4052      2.00000
    402       1.4111      2.00000
    403       1.4340      2.00000
    404       1.4460      2.00000
    405       1.4689      2.00000
    406       1.4789      2.00000
    407       1.4841      2.00000
    408       1.4941      2.00000
    409       1.5087      2.00000
    410       1.5157      2.00000
    411       1.5610      2.00000
    412       1.5627      2.00000
    413       1.5814      2.00000
    414       1.5905      2.00000
    415       1.5983      2.00000
    416       1.6188      2.00000
    417       1.6329      2.00000
    418       1.6493      2.00000
    419       1.6812      2.00000
    420       1.7129      2.00000
    421       1.7135      2.00000
    422       1.7295      2.00000
    423       1.7498      2.00000
    424       1.7647      2.00000
    425       1.7806      2.00000
    426       1.7992      2.00000
    427       1.8256      2.00000
    428       1.8842      2.00000
    429       1.9219      2.00000
    430       1.9407      2.00000
    431       1.9940      2.00000
    432       2.0291      2.00000
    433       7.5460      0.00000
    434       7.9482      0.00000
    435       8.0410      0.00000
    436       8.0966      0.00000
    437       8.1347      0.00000
    438       8.1639      0.00000
    439       8.3300      0.00000
    440       8.3474      0.00000
    441       8.4015      0.00000
    442       8.4349      0.00000
    443       8.4911      0.00000
    444       8.5169      0.00000
    445       8.5414      0.00000
    446       8.5747      0.00000
    447       8.6331      0.00000
    448       8.6495      0.00000
    449       8.6525      0.00000
    450       8.6893      0.00000
    451       8.7423      0.00000
    452       8.7468      0.00000
    453       8.7637      0.00000
    454       8.8018      0.00000
    455       8.8219      0.00000
    456       8.8328      0.00000
    457       8.8513      0.00000
    458       8.8772      0.00000
    459       8.9063      0.00000
    460       8.9304      0.00000
    461       8.9506      0.00000
    462       8.9797      0.00000
    463       8.9871      0.00000
    464       9.0059      0.00000
    465       9.0236      0.00000
    466       9.0455      0.00000
    467       9.0597      0.00000
    468       9.0996      0.00000
    469       9.1015      0.00000
    470       9.1222      0.00000
    471       9.1481      0.00000
    472       9.1565      0.00000
    473       9.1739      0.00000
    474       9.1812      0.00000
    475       9.1993      0.00000
    476       9.2231      0.00000
    477       9.2271      0.00000
    478       9.2381      0.00000
    479       9.2661      0.00000
    480       9.2784      0.00000
    481       9.2976      0.00000
    482       9.2992      0.00000
    483       9.3080      0.00000
    484       9.3275      0.00000
    485       9.3342      0.00000
    486       9.3575      0.00000
    487       9.3710      0.00000
    488       9.3812      0.00000
    489       9.3978      0.00000
    490       9.4194      0.00000
    491       9.4257      0.00000
    492       9.4389      0.00000
    493       9.4551      0.00000
    494       9.4725      0.00000
    495       9.4842      0.00000
    496       9.5079      0.00000
    497       9.5289      0.00000
    498       9.5359      0.00000
    499       9.5509      0.00000
    500       9.5642      0.00000
    501       9.5701      0.00000
    502       9.5765      0.00000
    503       9.5902      0.00000
    504       9.6046      0.00000
    505       9.6158      0.00000
    506       9.6360      0.00000
    507       9.6609      0.00000
    508       9.6702      0.00000
    509       9.6717      0.00000
    510       9.6855      0.00000
    511       9.7019      0.00000
    512       9.7245      0.00000
    513       9.7294      0.00000
    514       9.7432      0.00000
    515       9.7505      0.00000
    516       9.7611      0.00000
    517       9.7819      0.00000
    518       9.7929      0.00000
    519       9.8192      0.00000
    520       9.8534      0.00000
    521       9.8575      0.00000
    522       9.8732      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.591  -0.053  -0.035  10.338   0.070
 -0.043   0.054   0.020  -0.053  -8.543  -0.026   0.070  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.273   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.038   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.037  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.038  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16960.47794-16747.59751-15823.32454    25.36121    11.48185     0.68592
  Hartree  5552.23752  5649.78903  6121.68478     9.24211    15.89292     5.02843
  E(xc)   -4053.94951 -4053.16523 -4048.91613     0.21338     0.09012     0.00018
  Local   -1869.27885 -2153.19040 -3507.81497   -24.76988   -32.96598    -7.96583
  n-local -2182.90448 -2181.52157 -2199.67016     0.86980     0.16089     0.38357
  augment  1164.27492  1162.63388  1166.04260    -0.77654     0.40723     0.09253
  Kinetic 15137.69878 15107.97786 15078.32059   -14.26806     5.11297     1.67294
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.49608   -51.17045   -49.77435    -4.12797     0.18002    -0.10227
  in kB     -47.42301   -50.03820   -48.67299    -4.03663     0.17603    -0.10001
  external pressure =      -48.71 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.412E+01 0.101E+03   -.112E+03 0.537E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   0.732E-05 -.266E-04 0.331E-03
   0.999E+02 0.392E+01 0.105E+03   -.119E+03 0.354E+01 -.132E+03   0.193E+02 -.746E+01 0.269E+02   -.102E-03 -.289E-03 0.463E-03
   0.105E+03 0.806E+01 0.906E+02   -.122E+03 0.171E+01 -.117E+03   0.170E+02 -.977E+01 0.263E+02   -.258E-03 -.233E-03 -.101E-02
   -.897E+02 0.226E+01 -.972E+02   0.106E+03 -.133E+02 0.124E+03   -.162E+02 0.110E+02 -.266E+02   0.258E-04 0.889E-04 -.704E-04
   -.108E+03 -.641E+01 -.110E+03   0.126E+03 -.243E+01 0.138E+03   -.174E+02 0.884E+01 -.283E+02   0.283E-03 0.393E-04 -.559E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.914E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   0.114E-04 0.403E-04 0.422E-03
   -.509E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.633E+00 0.199E+02 0.267E+02   -.431E-05 0.180E-04 0.391E-03
   -.633E+02 0.841E+02 0.102E+03   0.664E+02 -.105E+03 -.129E+03   -.302E+01 0.209E+02 0.268E+02   0.185E-04 0.107E-03 0.561E-03
   -.673E+02 0.903E+02 0.823E+02   0.674E+02 -.111E+03 -.107E+03   -.114E-01 0.207E+02 0.248E+02   0.225E-03 -.259E-03 -.101E-02
   0.445E+02 -.767E+02 -.912E+02   -.429E+02 0.963E+02 0.117E+03   -.166E+01 -.195E+02 -.261E+02   0.484E-05 0.167E-04 -.964E-05
   0.694E+02 -.918E+02 -.108E+03   -.721E+02 0.112E+03 0.136E+03   0.266E+01 -.207E+02 -.274E+02   -.180E-03 0.302E-03 -.594E-03
   0.454E+02 -.760E+02 -.100E+03   -.446E+02 0.958E+02 0.128E+03   -.776E+00 -.198E+02 -.274E+02   -.240E-04 0.404E-04 0.451E-03
   -.425E+02 -.833E+02 0.999E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   0.615E-04 0.725E-04 0.351E-03
   -.422E+02 -.896E+02 0.101E+03   0.594E+02 0.101E+03 -.128E+03   -.172E+02 -.118E+02 0.269E+02   0.226E-03 0.290E-03 0.553E-03
   -.504E+02 -.931E+02 0.983E+02   0.679E+02 0.103E+03 -.123E+03   -.175E+02 -.103E+02 0.251E+02   0.415E-04 0.423E-03 -.984E-03
   0.432E+02 0.746E+02 -.102E+03   -.605E+02 -.829E+02 0.129E+03   0.174E+02 0.833E+01 -.268E+02   -.767E-04 0.385E-04 -.123E-03
   0.566E+02 0.814E+02 -.118E+03   -.726E+02 -.929E+02 0.144E+03   0.160E+02 0.116E+02 -.253E+02   0.799E-04 -.141E-03 -.661E-03
   0.420E+02 0.775E+02 -.102E+03   -.594E+02 -.870E+02 0.129E+03   0.173E+02 0.955E+01 -.275E+02   0.771E-05 -.566E-04 0.342E-03
   -.934E+02 -.384E+01 0.101E+03   0.111E+03 -.550E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.340E-04 0.120E-03 -.623E-03
   -.929E+02 0.579E+01 0.973E+02   0.111E+03 -.154E+02 -.125E+03   -.178E+02 0.959E+01 0.280E+02   0.230E-03 -.528E-04 0.135E-02
   -.917E+02 -.144E+01 0.102E+03   0.109E+03 -.820E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   0.781E-04 0.576E-04 -.318E-03
   0.875E+02 -.797E+00 -.101E+03   -.104E+03 0.115E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.315E-04 -.350E-04 -.475E-03
   0.859E+02 -.230E+01 -.927E+02   -.101E+03 0.139E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   -.199E-03 -.286E-03 0.168E-02
   0.878E+02 0.171E+01 -.988E+02   -.105E+03 0.875E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   -.979E-04 -.486E-05 -.740E-03
   0.523E+02 -.783E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.619E+00 -.200E+02 0.273E+02   -.469E-05 0.643E-04 -.740E-03
   0.538E+02 -.760E+02 0.938E+02   -.544E+02 0.955E+02 -.122E+03   0.562E+00 -.195E+02 0.284E+02   -.193E-05 0.198E-03 0.122E-02
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.964E+02 -.131E+03   0.124E+00 -.195E+02 0.266E+02   -.680E-04 0.877E-04 -.311E-03
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.945E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   -.517E-04 0.333E-04 -.490E-03
   -.511E+02 0.775E+02 -.844E+02   0.491E+02 -.965E+02 0.111E+03   0.202E+01 0.191E+02 -.261E+02   0.175E-03 -.171E-04 0.155E-02
   -.460E+02 0.706E+02 -.988E+02   0.455E+02 -.900E+02 0.127E+03   0.551E+00 0.194E+02 -.284E+02   0.460E-04 -.456E-04 -.807E-03
   0.401E+02 0.826E+02 0.102E+03   -.569E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   -.982E-05 -.652E-04 -.584E-03
   0.517E+02 0.585E+02 0.927E+02   -.693E+02 -.637E+02 -.121E+03   0.176E+02 0.518E+01 0.287E+02   -.924E-04 0.189E-03 0.140E-02
   0.430E+02 0.784E+02 0.106E+03   -.599E+02 -.880E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   0.476E-04 -.889E-04 -.370E-03
   -.429E+02 -.756E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.868E+01 -.271E+02   0.108E-03 0.470E-04 -.485E-03
   -.465E+02 -.669E+02 -.107E+03   0.633E+02 0.744E+02 0.133E+03   -.167E+02 -.759E+01 -.263E+02   0.261E-03 0.830E-03 0.151E-02
   -.402E+02 -.745E+02 -.979E+02   0.577E+02 0.826E+02 0.126E+03   -.176E+02 -.813E+01 -.283E+02   -.241E-04 0.237E-04 -.725E-03
   -.650E+02 -.238E+02 0.633E+00   0.908E+02 0.429E+02 -.575E+00   -.258E+02 -.191E+02 -.573E-01   -.897E-04 0.295E-04 -.383E-04
   -.667E+02 -.243E+02 0.190E+01   0.924E+02 0.443E+02 -.156E+01   -.257E+02 -.201E+02 -.341E+00   -.320E-04 0.170E-03 0.117E-02
   -.735E+02 -.203E+02 0.105E+02   0.997E+02 0.386E+02 -.111E+02   -.261E+02 -.183E+02 0.578E+00   -.427E-06 -.463E-04 -.111E-02
   0.666E+02 0.234E+02 0.174E+01   -.926E+02 -.421E+02 -.174E+01   0.260E+02 0.187E+02 -.734E-02   0.114E-03 0.943E-04 -.620E-03
   0.773E+02 0.174E+02 -.229E+01   -.101E+03 -.390E+02 0.206E+01   0.238E+02 0.216E+02 0.225E+00   0.161E-03 0.291E-03 0.416E-03
   0.618E+02 0.237E+02 -.501E+00   -.875E+02 -.429E+02 0.878E+00   0.257E+02 0.192E+02 -.376E+00   -.567E-05 0.447E-04 0.202E-03
   0.520E+02 -.414E+02 -.119E+01   -.815E+02 0.541E+02 0.130E+01   0.295E+02 -.127E+02 -.113E+00   0.462E-04 0.511E-04 -.672E-04
   0.530E+02 -.411E+02 0.162E+01   -.827E+02 0.538E+02 -.198E+01   0.297E+02 -.127E+02 0.357E+00   -.525E-04 0.218E-03 0.117E-02
   0.517E+02 -.419E+02 0.827E+00   -.808E+02 0.555E+02 -.634E-01   0.291E+02 -.136E+02 -.760E+00   0.356E-04 0.106E-03 -.112E-02
   -.513E+02 0.441E+02 0.655E+00   0.805E+02 -.569E+02 -.112E+01   -.292E+02 0.128E+02 0.469E+00   0.313E-04 -.514E-04 -.661E-03
   -.569E+02 0.232E+02 -.721E+01   0.872E+02 -.351E+02 0.714E+01   -.304E+02 0.118E+02 0.620E-01   -.265E-03 -.301E-04 0.500E-03
   -.518E+02 0.438E+02 0.170E+01   0.813E+02 -.565E+02 -.162E+01   -.295E+02 0.127E+02 -.819E-01   -.114E-05 -.333E-04 0.143E-03
   0.108E+02 0.666E+02 -.288E-01   -.703E+01 -.985E+02 0.128E+00   -.377E+01 0.319E+02 -.990E-01   -.414E-04 0.697E-04 -.438E-04
   -.318E+01 0.675E+02 -.666E+01   0.825E+01 -.998E+02 0.759E+01   -.506E+01 0.323E+02 -.931E+00   -.105E-03 -.116E-03 0.117E-02
   0.175E+02 0.701E+02 -.259E+01   -.142E+02 -.102E+03 0.350E+01   -.322E+01 0.317E+02 -.901E+00   -.809E-04 0.653E-04 -.108E-02
   -.962E+01 -.680E+02 -.141E+01   0.599E+01 0.999E+02 0.150E+01   0.363E+01 -.319E+02 -.831E-01   0.584E-04 0.462E-04 -.594E-03
   0.138E+02 -.560E+02 -.307E+01   -.209E+02 0.873E+02 0.281E+01   0.712E+01 -.312E+02 0.254E+00   0.154E-03 -.213E-03 0.465E-03
   -.962E+01 -.667E+02 0.317E+01   0.577E+01 0.986E+02 -.317E+01   0.385E+01 -.319E+02 0.404E-03   -.309E-05 -.196E-05 0.171E-03
   -.858E+02 0.132E+02 0.219E+01   0.114E+03 0.163E+01 -.284E+01   -.285E+02 -.148E+02 0.649E+00   0.441E-04 0.414E-04 -.563E-05
   -.796E+02 0.905E+01 0.160E+02   0.107E+03 0.653E+01 -.189E+02   -.277E+02 -.156E+02 0.291E+01   0.499E-04 -.134E-03 0.829E-03
   -.876E+02 0.136E+02 -.304E+01   0.116E+03 0.126E+01 0.319E+01   -.289E+02 -.148E+02 -.149E+00   -.901E-05 -.886E-04 -.969E-03
   0.844E+02 -.134E+02 0.245E+01   -.113E+03 -.144E+01 -.324E+01   0.285E+02 0.149E+02 0.795E+00   0.174E-04 0.782E-04 -.489E-03
   0.695E+02 0.775E+01 0.321E+01   -.960E+02 -.244E+02 -.383E+01   0.265E+02 0.167E+02 0.623E+00   -.240E-03 -.974E-04 0.433E-03
   0.853E+02 -.126E+02 0.663E+01   -.114E+03 -.224E+01 -.737E+01   0.283E+02 0.149E+02 0.736E+00   -.331E-05 0.595E-04 0.166E-03
   0.319E+02 -.811E+02 0.382E+01   -.589E+02 0.983E+02 -.467E+01   0.270E+02 -.172E+02 0.852E+00   0.310E-04 0.382E-04 0.132E-04
   0.400E+02 -.762E+02 0.745E+01   -.676E+02 0.929E+02 -.972E+01   0.276E+02 -.167E+02 0.227E+01   0.238E-03 0.203E-03 0.885E-03
   0.318E+02 -.850E+02 0.519E+01   -.591E+02 0.103E+03 -.593E+01   0.273E+02 -.177E+02 0.732E+00   0.105E-03 0.356E-04 -.101E-02
   -.349E+02 0.828E+02 0.191E+01   0.621E+02 -.100E+03 -.251E+01   -.272E+02 0.176E+02 0.599E+00   -.437E-04 0.452E-04 -.516E-03
   -.558E+02 0.547E+02 -.172E+02   0.841E+02 -.684E+02 0.187E+02   -.282E+02 0.136E+02 -.151E+01   0.113E-03 0.371E-04 0.368E-03
   -.317E+02 0.804E+02 0.299E+01   0.587E+02 -.977E+02 -.315E+01   -.270E+02 0.173E+02 0.152E+00   -.330E-04 0.202E-04 0.205E-03
   0.554E+02 0.674E+02 0.223E+01   -.569E+02 -.994E+02 -.303E+01   0.141E+01 0.321E+02 0.801E+00   0.860E-04 0.216E-04 -.200E-04
   0.575E+02 0.673E+02 0.106E+02   -.594E+02 -.992E+02 -.121E+02   0.190E+01 0.319E+02 0.153E+01   -.922E-05 0.371E-03 0.104E-02
   0.626E+02 0.679E+02 0.913E+01   -.647E+02 -.100E+03 -.104E+02   0.211E+01 0.321E+02 0.123E+01   -.788E-04 0.742E-04 -.993E-03
   -.546E+02 -.672E+02 0.338E+01   0.561E+02 0.992E+02 -.450E+01   -.145E+01 -.320E+02 0.112E+01   -.953E-05 0.375E-04 -.520E-03
   -.450E+02 -.645E+02 -.284E+02   0.457E+02 0.962E+02 0.343E+02   -.745E+00 -.317E+02 -.583E+01   -.914E-04 0.591E-04 0.378E-03
   -.533E+02 -.676E+02 0.190E+01   0.546E+02 0.996E+02 -.188E+01   -.136E+01 -.320E+02 -.146E-01   0.281E-04 -.114E-04 0.164E-03
   -.597E-01 0.139E+00 0.301E+02   0.352E-01 -.149E-02 -.631E+02   0.249E-01 -.137E+00 0.329E+02   0.296E-04 -.348E-04 -.237E-04
   -.162E+02 -.348E+02 0.273E+02   0.273E+02 0.591E+02 -.466E+02   -.110E+02 -.243E+02 0.192E+02   -.206E-03 -.751E-03 0.241E-02
   0.755E-01 0.210E+01 0.506E+02   -.454E+00 -.248E+01 -.831E+02   0.378E+00 0.380E+00 0.325E+02   0.141E-05 -.297E-04 -.114E-02
   0.162E-01 -.222E+01 0.234E+02   0.334E+00 0.315E+01 -.563E+02   -.350E+00 -.925E+00 0.329E+02   0.438E-04 -.464E-04 -.644E-03
   0.355E+02 0.807E+02 -.479E+02   -.473E+02 -.111E+03 0.641E+02   0.118E+02 0.298E+02 -.161E+02   -.188E-03 -.556E-03 0.336E-03
   0.375E-01 0.283E+00 0.304E+02   -.265E+00 -.490E+00 -.632E+02   0.227E+00 0.207E+00 0.328E+02   0.190E-04 -.226E-04 0.167E-03
   0.107E+03 0.458E+02 0.293E+01   -.105E+03 -.466E+02 -.292E+01   -.195E+01 0.809E+00 -.932E-02   -.263E-04 -.224E-03 -.195E-03
   0.112E+03 0.568E+02 0.113E+02   -.109E+03 -.564E+02 -.115E+02   -.253E+01 -.401E+00 0.184E+00   -.317E-03 -.793E-04 0.168E-02
   0.115E+03 0.361E+02 0.422E+02   -.113E+03 -.374E+02 -.406E+02   -.189E+01 0.127E+01 -.159E+01   0.225E-04 -.313E-03 -.140E-02
   -.105E+03 -.443E+02 -.377E+01   0.103E+03 0.451E+02 0.340E+01   0.190E+01 -.842E+00 0.373E+00   0.639E-04 -.581E-04 -.912E-03
   -.126E+03 -.679E+02 -.604E+01   0.123E+03 0.669E+02 0.695E+01   0.321E+01 0.971E+00 -.911E+00   0.349E-03 0.661E-03 0.548E-03
   -.107E+03 -.482E+02 0.114E+02   0.105E+03 0.489E+02 -.109E+02   0.201E+01 -.730E+00 -.450E+00   0.646E-04 0.517E-04 0.204E-03
   -.964E+02 0.703E+02 0.302E+01   0.961E+02 -.682E+02 -.302E+01   0.328E+00 -.210E+01 -.241E-02   -.442E-04 -.563E-05 -.140E-03
   -.999E+02 0.653E+02 0.267E+00   0.989E+02 -.632E+02 -.106E+01   0.969E+00 -.202E+01 0.797E+00   0.197E-03 -.233E-03 0.162E-02
   -.103E+03 0.724E+02 0.285E+02   0.103E+03 -.704E+02 -.275E+02   0.244E-01 -.202E+01 -.952E+00   0.310E-03 -.245E-04 -.187E-02
   0.935E+02 -.749E+02 -.342E+01   -.933E+02 0.728E+02 0.302E+01   -.280E+00 0.215E+01 0.405E+00   -.104E-03 -.235E-03 -.963E-03
   0.108E+03 -.434E+02 -.164E+02   -.106E+03 0.414E+02 0.165E+02   -.213E+01 0.196E+01 -.515E-01   -.459E-03 -.282E-03 0.770E-03
   0.928E+02 -.691E+02 0.121E+02   -.925E+02 0.670E+02 -.116E+02   -.345E+00 0.208E+01 -.447E+00   -.746E-04 -.447E-04 0.178E-03
   -.105E+02 -.118E+03 0.387E+01   0.891E+01 0.116E+03 -.385E+01   0.161E+01 0.132E+01 -.189E-01   -.339E-04 -.729E-04 -.484E-04
   0.141E+02 -.116E+03 -.666E+01   -.147E+02 0.114E+03 0.579E+01   0.566E+00 0.206E+01 0.864E+00   -.397E-03 -.167E-04 0.170E-02
   -.141E+02 -.124E+03 0.310E+02   0.122E+02 0.123E+03 -.302E+02   0.182E+01 0.120E+01 -.772E+00   -.133E-03 0.289E-03 -.189E-02
   0.107E+02 0.118E+03 -.573E+01   -.903E+01 -.116E+03 0.530E+01   -.166E+01 -.138E+01 0.435E+00   -.154E-03 -.479E-04 -.995E-03
   -.537E+02 0.106E+03 -.100E+02   0.527E+02 -.103E+03 0.104E+02   0.104E+01 -.255E+01 -.393E+00   0.269E-03 -.229E-03 0.756E-03
   0.119E+02 0.116E+03 0.120E+02   -.103E+02 -.114E+03 -.115E+02   -.160E+01 -.138E+01 -.486E+00   0.639E-06 -.105E-03 0.223E-03
   -.729E+01 0.290E+01 -.584E+02   0.735E+01 -.292E+01 0.581E+02   -.598E-01 0.147E-01 0.322E+00   -.255E-03 -.997E-04 0.303E-03
   0.255E+01 0.180E+02 -.439E+02   -.227E+01 -.180E+02 0.445E+02   -.287E+00 -.296E-01 -.506E+00   0.694E-04 -.325E-04 -.167E-02
   0.207E+00 0.223E+01 -.486E+02   -.164E+00 -.219E+01 0.489E+02   -.425E-01 -.474E-01 -.305E+00   -.628E-04 -.382E-04 0.598E-03
   0.110E+02 0.530E+01 0.438E+02   -.109E+02 -.509E+01 -.444E+02   -.134E+00 -.204E+00 0.614E+00   0.337E-03 -.302E-03 -.327E-04
   0.941E+01 -.129E+02 0.549E+02   -.964E+01 0.128E+02 -.541E+02   0.233E+00 0.650E-01 -.764E+00   -.198E-04 -.729E-04 -.114E-02
   0.937E+00 -.343E+00 0.553E+02   -.900E+00 0.324E+00 -.552E+02   -.368E-01 0.190E-01 -.108E-01   0.290E-04 -.831E-04 0.627E-03
   0.287E+01 -.547E+00 -.620E+02   -.280E+01 0.513E+00 0.617E+02   -.660E-01 0.347E-01 0.297E+00   0.681E-04 -.149E-03 -.106E-02
   0.647E+01 -.172E+02 -.587E+02   -.692E+01 0.171E+02 0.583E+02   0.443E+00 0.156E+00 0.387E+00   0.122E-03 -.372E-04 0.245E-02
   0.211E+01 0.362E+01 -.315E+02   -.200E+01 -.351E+01 0.326E+02   -.114E+00 -.110E+00 -.105E+01   -.192E-04 -.107E-03 -.722E-03
   -.521E+01 0.198E+01 0.438E+02   0.514E+01 -.197E+01 -.443E+02   0.660E-01 -.644E-02 0.526E+00   -.174E-03 -.107E-03 -.106E-02
   -.122E+02 -.110E+02 0.258E+02   0.119E+02 0.105E+02 -.269E+02   0.226E+00 0.525E+00 0.114E+01   -.233E-03 -.102E-03 0.234E-02
   0.283E+01 0.304E+01 0.736E+02   -.272E+01 -.298E+01 -.729E+02   -.104E+00 -.691E-01 -.656E+00   0.147E-04 0.521E-04 -.918E-03
   0.101E+02 0.413E+02 0.101E+01   -.111E+02 -.405E+02 -.891E+00   0.996E+00 -.738E+00 -.115E+00   0.429E-04 0.566E-04 -.182E-04
   0.713E+01 0.374E+02 0.529E+01   -.827E+01 -.369E+02 -.522E+01   0.114E+01 -.435E+00 -.681E-01   -.112E-03 -.145E-03 0.902E-03
   0.114E+02 0.432E+02 -.826E+00   -.124E+02 -.423E+02 0.132E+01   0.100E+01 -.928E+00 -.492E+00   -.135E-03 -.215E-04 -.829E-03
   -.868E+01 -.417E+02 0.159E+01   0.971E+01 0.409E+02 -.169E+01   -.103E+01 0.832E+00 0.966E-01   0.663E-04 0.136E-03 -.372E-03
   -.147E+02 -.309E+02 -.122E+01   0.165E+02 0.299E+02 0.125E+01   -.179E+01 0.101E+01 -.290E-01   -.511E-04 -.124E-03 0.447E-03
   -.865E+01 -.415E+02 0.343E+01   0.971E+01 0.408E+02 -.313E+01   -.107E+01 0.775E+00 -.311E+00   0.305E-04 0.484E-04 0.141E-03
   -.411E+02 -.130E+02 0.147E+01   0.410E+02 0.117E+02 -.137E+01   0.143E+00 0.129E+01 -.102E+00   -.166E-04 0.542E-04 -.291E-05
   -.439E+02 -.793E+01 0.541E+01   0.438E+02 0.701E+01 -.556E+01   0.520E-01 0.915E+00 0.157E+00   0.939E-04 0.166E-03 0.894E-03
   -.463E+02 -.174E+02 0.968E+00   0.458E+02 0.160E+02 -.330E+00   0.536E+00 0.144E+01 -.641E+00   0.859E-04 -.956E-04 -.893E-03
   0.422E+02 0.141E+02 0.330E+01   -.419E+02 -.129E+02 -.348E+01   -.333E+00 -.127E+01 0.180E+00   0.602E-04 0.972E-04 -.431E-03
   0.461E+02 -.120E+01 -.605E+01   -.462E+02 0.326E+01 0.584E+01   0.629E-01 -.206E+01 0.204E+00   0.147E-03 0.142E-03 0.366E-03
   0.403E+02 0.121E+02 0.313E+01   -.401E+02 -.108E+02 -.282E+01   -.141E+00 -.128E+01 -.309E+00   -.244E-04 0.640E-04 0.175E-03
   0.315E+02 -.286E+02 0.348E+00   -.304E+02 0.291E+02 -.229E+00   -.113E+01 -.509E+00 -.120E+00   0.736E-04 0.676E-04 -.197E-04
   0.257E+02 -.258E+02 -.122E+01   -.251E+02 0.264E+02 0.457E+00   -.581E+00 -.675E+00 0.773E+00   0.157E-03 0.552E-03 0.947E-03
   0.327E+02 -.288E+02 0.449E+01   -.316E+02 0.292E+02 -.385E+01   -.111E+01 -.416E+00 -.634E+00   -.190E-04 0.143E-03 -.838E-03
   -.310E+02 0.277E+02 -.458E+00   0.298E+02 -.283E+02 0.328E+00   0.123E+01 0.543E+00 0.133E+00   -.396E-05 0.112E-04 -.365E-03
   -.179E+02 0.174E+02 -.153E+02   0.176E+02 -.177E+02 0.136E+02   0.269E+00 0.224E+00 0.174E+01   0.584E-04 0.214E-03 0.228E-03
   -.308E+02 0.295E+02 0.314E+01   0.296E+02 -.300E+02 -.273E+01   0.116E+01 0.506E+00 -.410E+00   0.195E-04 -.347E-04 0.788E-04
   0.779E+00 0.917E+00 -.773E+02   -.862E+00 -.112E+01 0.852E+02   0.844E-01 0.208E+00 -.783E+01   0.596E-05 -.144E-04 -.102E-04
   -.105E+02 -.169E+02 -.352E+02   0.124E+02 0.216E+02 0.386E+02   -.192E+01 -.477E+01 -.339E+01   -.755E-04 -.237E-03 -.697E-04
   -.278E+00 -.266E+00 -.755E+02   0.323E+00 0.312E+00 0.833E+02   -.445E-01 -.450E-01 -.785E+01   0.248E-05 -.535E-05 0.557E-04
   0.129E-01 0.357E+00 -.751E+02   -.126E-01 -.389E+00 0.830E+02   0.150E-03 0.333E-01 -.786E+01   0.450E-05 -.949E-05 -.865E-04
   -.160E+01 -.727E+01 0.574E+02   0.192E+01 0.836E+01 -.646E+02   -.337E+00 -.112E+01 0.717E+01   -.269E-04 -.896E-04 0.385E-03
   -.578E+00 -.163E+00 -.713E+02   0.647E+00 0.216E+00 0.792E+02   -.686E-01 -.522E-01 -.787E+01   0.432E-05 -.272E-06 -.133E-03
   0.192E+02 0.403E+02 -.426E+02   -.219E+02 -.462E+02 0.471E+02   0.261E+01 0.584E+01 -.447E+01   -.128E-04 -.873E-04 0.396E-03
 -----------------------------------------------------------------------------------------------
   -.151E+01 -.274E+01 -.998E+02   -.234E-12 -.142E-12 -.163E-12   0.152E+01 0.275E+01 0.998E+02   0.412E-03 0.412E-03 0.194E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84435      0.67952      0.43183         0.001410     -0.000305      0.002316
      2.73525      0.59873      7.40147        -0.006041     -0.001608      0.001801
      2.89809      0.69470     14.24420         0.000748     -0.001327      0.002778
      1.86601      7.53507      6.39170         0.002742      0.001527      0.002050
      2.00157      7.57931     13.29163        -0.002537      0.000853     -0.000948
      1.87158      7.54802     20.21840         0.000618     -0.000792      0.003141
      7.54610      2.10758      0.43576         0.001068      0.001956      0.002407
      7.60821      2.08542      7.37445         0.005613     -0.002259      0.000596
      7.48701      2.11524     14.26584         0.000518      0.001320      0.004195
     -2.66012      6.11576      6.37111         0.001458      0.000938     -0.001861
     -2.84796      6.21963     13.26484         0.000067     -0.000170     -0.001091
     -2.70522      6.12953     20.21263         0.001031      0.001804      0.002560
      3.94340      5.46817      0.43892        -0.001232      0.000527      0.002626
      3.96626      5.54500      7.38527         0.002289      0.004127     -0.002911
      3.95459      5.46099     14.28044        -0.001160      0.002505      0.005307
      0.82226      2.87245      6.41199         0.000550      0.000980      0.003500
      0.77578      2.45695     13.10014         0.001202     -0.006174     -0.011434
      0.82351      2.84090     20.20191        -0.001817     -0.001582      0.002815
      1.94123      7.59069      3.89300         0.000378      0.000579      0.000238
      2.01085      7.56985     10.80029        -0.009662     -0.002860      0.000982
      1.94400      7.58461     17.71966        -0.000090      0.000353      0.002206
      2.90300      0.72055      2.93368         0.001844      0.000029     -0.001573
      2.96389      0.74544      9.88514         0.001462      0.000907     -0.000213
      2.87954      0.71967     16.75017        -0.000154      0.000665     -0.000073
     -2.75214      6.14360      3.87507         0.002815      0.000896     -0.000986
     -2.76619      6.14442     10.78119         0.008642     -0.004009     -0.000623
     -2.74972      6.13818     17.71023         0.000147     -0.000689      0.002373
      7.46669      2.14659      2.93612         0.000642      0.002654     -0.001500
      7.36955      2.21903      9.85476        -0.000969      0.004041     -0.000819
      7.48144      2.17950     16.76400        -0.000096      0.001556     -0.000690
      0.82647      2.76764      3.90697        -0.000402      0.000191      0.001639
      0.84831      2.97765     10.67244         0.004373      0.011845     -0.004380
      0.82521      2.82594     17.69719         0.001250      0.001589      0.001496
      3.95207      5.38249      2.94024        -0.000574      0.000278     -0.000484
      3.94175      5.41934      9.88948        -0.002750      0.007168     -0.006346
      3.94149      5.33250     16.77798        -0.001660     -0.003774     -0.000095
     -0.84292      4.01835      1.68335         0.002424      0.002023      0.000560
     -0.89227      4.06683      8.59900         0.003776      0.006907      0.000557
     -0.82474      4.00722     15.45165         0.001961     -0.000525     -0.000222
      5.61833      4.25366      5.13643         0.002010      0.002580     -0.000595
      5.69404      4.17625     12.05021         0.001522      0.003922     -0.000968
      5.62473      4.24145     18.96839         0.002006      0.001632      0.001255
      1.70866      5.51733      1.68920        -0.000937      0.001212      0.000984
      1.71782      5.55242      8.60906        -0.005109      0.005071     -0.002464
      1.71193      5.54421     15.51612        -0.002405      0.003126      0.002078
      3.05837      2.72309      5.15299        -0.001881      0.001300      0.001160
      3.06347      2.68936     11.99781        -0.003954      0.004100     -0.002139
      3.06318      2.74296     18.94860        -0.000504      0.000796      0.000563
     -0.86007      6.98847      1.68137         0.001021     -0.000585      0.000343
     -0.84999      6.97892      8.63691         0.001860     -0.003597     -0.000066
     -0.86433      6.99333     15.51320        -0.000380     -0.003324      0.002313
      5.64783      1.28113      5.14748         0.001630     -0.001054      0.001174
      5.65864      1.25343     12.03792         0.000626     -0.004464     -0.000193
      5.63928      1.27888     18.95516         0.000338     -0.001602      0.000622
      5.02706      1.02765      1.64308        -0.001414     -0.000529      0.000156
      4.99651      1.03330      8.47472        -0.001569      0.001505     -0.004046
      5.04063      1.02905     15.50211        -0.001506     -0.001000      0.000629
     -0.25168      7.24473      5.09581         0.000498      0.000700      0.002291
     -0.14391      7.18752     12.04035        -0.004627      0.000739      0.004189
     -0.24697      7.23827     18.91451        -0.000658     -0.000414      0.000049
      6.14878      3.83136      1.63410         0.002796      0.000113      0.000015
      6.11943      3.84192      8.45421         0.001677      0.000374     -0.003554
      6.15115      3.86658     15.46183         0.003475     -0.000616     -0.000617
     -1.36925      4.41130      5.08544         0.002515     -0.000184      0.000983
     -1.35108      4.54205     12.11292         0.002100     -0.004231      0.004615
     -1.36934      4.43102     18.94001         0.001265      0.000136      0.000676
      3.15192      3.39709      1.64052        -0.000150      0.004076      0.000421
      3.16044      3.43665      8.53998         0.000764      0.004517      0.001018
      3.10420      3.39075     15.42259        -0.002042      0.005050     -0.002688
      1.62154      4.84934      5.09968         0.000432      0.003411      0.001007
      1.60410      4.75397     12.26398         0.000316     -0.001130      0.007989
      1.61576      4.86222     18.94256        -0.000434      0.002381      0.001286
      4.77591      8.26507      1.91166         0.000447      0.000750      0.001171
      4.73805      8.22788      9.06855         0.007103      0.018484      0.005618
      4.76727      8.26550     15.85439        -0.000497     -0.000403      0.001205
      4.77643      8.25366      5.36835         0.000818      0.001116     -0.000008
      0.08735      0.25662     11.87228        -0.006544     -0.013970     -0.016875
      4.77651      8.26436     19.16310         0.000014      0.000023     -0.000973
      1.19317      2.06374      1.66190         0.000344      0.000613      0.000266
      1.18432      2.03695      8.55775         0.000337     -0.000898      0.003031
      1.17236      2.02201     15.52370        -0.000833     -0.000947     -0.002900
      3.57531      6.19169      5.10186         0.000665      0.001212      0.000242
      3.55922      6.11973     12.11824         0.001210      0.003608      0.001814
      3.57407      6.19027     18.96634         0.000127     -0.000009     -0.000347
      2.38443      8.26755      1.66226         0.000489      0.001199      0.000095
      7.10741      0.02029      8.53028        -0.002953      0.003076      0.003992
      7.18803      0.01064     15.54467        -0.000186      0.000449      0.000320
     -2.38914      8.26436      5.09189         0.000755      0.001324      0.000403
     -2.15939      8.24478     12.04833        -0.004695      0.000417      0.000517
     -2.37774      8.26729     18.95999         0.000046      0.000928     -0.000772
      5.96836      6.19381      1.65771         0.000040      0.000755     -0.000084
     -3.46573      6.18635      8.50988         0.007980     -0.001166      0.002219
      5.94191      6.22299     15.53656        -0.000387      0.000308      0.000115
      8.35615      2.05123      5.09505        -0.000093      0.000472      0.000727
      7.97253      2.27974     12.04604         0.002157     -0.004624      0.000397
      8.35330      2.06989     18.96276         0.000155      0.000055     -0.000755
      0.01019      5.51335      6.83410         0.001320      0.000929      0.000808
      0.01090      5.57788     13.85031        -0.001168      0.001619      0.001422
      0.00173      5.51902     20.69381         0.000264      0.000859     -0.000350
      4.75680      2.77815      6.78667        -0.000319      0.003600      0.000069
      4.74257      2.73369     13.78910         0.000085     -0.000043     -0.001155
      4.77161      2.74802     20.66593         0.000090      0.000423     -0.000485
      4.77775      2.75164      3.38211         0.000676      0.000671      0.000101
      4.75418      2.74664     10.25236         0.001617      0.000203      0.001034
      4.77580      2.78008     17.25712        -0.000620      0.001087     -0.000692
     -0.00411      5.51086      3.36865         0.000198      0.001535      0.000806
      0.04749      5.44091     10.29897         0.000905      0.001586      0.002951
     -0.00321      5.49362     17.24268         0.000145     -0.000634      0.000541
      3.67418      0.24638      1.67204         0.000119      0.006231      0.000481
      3.66082      0.23134      8.59228        -0.002395      0.007992      0.001824
      3.68555      0.25435     15.51511        -0.002072      0.007614     -0.000731
      1.10356      8.02060      5.12599         0.000725      0.007701      0.001124
      1.18996      8.00266     12.04103        -0.002307      0.006072     -0.000066
      1.10556      8.02016     18.95507         0.000261      0.004580     -0.003691
      7.50035      3.04797      1.67165        -0.003223     -0.002832      0.000819
      7.47524      3.07536      8.55927        -0.005975     -0.001357      0.005223
      7.49047      3.06841     15.49874        -0.003001     -0.003161     -0.003084
     -2.71169      5.20695      5.11033        -0.001610      0.001779      0.001864
     -2.74426      5.26185     12.05187        -0.002698     -0.004305      0.000273
     -2.72131      5.21416     18.96134        -0.002928     -0.001106     -0.003545
      3.15413      4.95929      1.67679         0.003986     -0.001901     -0.000243
      3.16536      4.99986      8.59585         0.011431      0.003853      0.008174
      3.14208      4.94999     15.50811         0.005504     -0.003988     -0.000020
      1.61304      3.28732      5.13865         0.004494     -0.003547      0.001891
      1.60710      3.21752     12.00067         0.006909     -0.001181     -0.000531
      1.61662      3.29949     18.95163         0.001770     -0.002512     -0.006189
      4.76600      8.22773      6.34594         0.001052      0.000449     -0.001698
      0.41001      1.08054     12.39926        -0.001472     -0.008372     -0.022842
     -4.76981      8.27012     20.14191         0.000222      0.000564      0.001395
      4.77601      8.26089      2.88993         0.000468      0.000861      0.000393
      0.14473      0.43769     10.88490        -0.013694     -0.034240     -0.017688
     -4.77590      8.27247     16.83397         0.000188      0.000581      0.002233
      4.41123      7.49364      9.62895        -0.024617     -0.060534      0.001790
 -----------------------------------------------------------------------------------
    total drift:                                0.003406      0.002158     -0.002662


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.68881617 eV

  energy  without entropy=     -941.68881617  energy(sigma->0) =     -941.68881617
 
 d Force =-0.5457708E-02[-0.606E-02,-0.485E-02]  d Energy =-0.5554392E-02 0.967E-04
 d Force =-0.1141644E+01[-0.113E+01,-0.115E+01]  d Ewald  =-0.1143028E+01 0.138E-02


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.49608     -4.12797     -0.10227
     -4.12797    -51.17045      0.18002
     -0.10227      0.18002    -49.77435
  FORCES: max atom, RMS     0.065373    0.008795
  FORCE total and by dimension    0.101431    0.060534
  Stress total and by dimension   86.498184   51.170448
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.496E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9982
 eigenvalue spectrum of G is  2.9982


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


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

 real space projection operators:
  total allocation   :      61454.27 KBytes
  max/ min on nodes  :       5760.02       4789.97

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   14.55: real time   14.63


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.58: real time    1.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.70

 eigenvalue-minimisations  :  4266
 total energy-change (2. order) : 0.7633233E-03  (-0.1702224E+00)
 number of electron     864.0000048 magnetization 
 augmentation part      122.8833873 magnetization 

 Broyden mixing:
  rms(total) = 0.26069E-01    rms(broyden)= 0.25894E-01
  rms(prec ) = 0.26600E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.11132178
  -Hartree energ DENC   =    -17323.48233896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96470843
  PAW double counting   =    101782.58704789  -101779.09344558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62110320
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68805273 eV

  energy without entropy =     -941.68805273  energy(sigma->0) =     -941.68805273


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3461590E-02  (-0.3860833E-02)
 number of electron     864.0000048 magnetization 
 augmentation part      122.8832234 magnetization 

 Broyden mixing:
  rms(total) = 0.13431E-01    rms(broyden)= 0.13389E-01
  rms(prec ) = 0.14025E-01
  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 =      3163.90348387
  Ewald energy   TEWEN  =    -49531.11132178
  -Hartree energ DENC   =    -17323.51355620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96771626
  PAW double counting   =    101786.98110097  -101783.49037837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.59347567
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69151432 eV

  energy without entropy =     -941.69151432  energy(sigma->0) =     -941.69151432


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4939
 total energy-change (2. order) : 0.2943848E-03  (-0.1110450E-03)
 number of electron     864.0000048 magnetization 
 augmentation part      122.8834118 magnetization 

 Broyden mixing:
  rms(total) = 0.82685E-02    rms(broyden)= 0.82632E-02
  rms(prec ) = 0.86510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6389
  1.0224  2.2553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.11132178
  -Hartree energ DENC   =    -17323.48367927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96653384
  PAW double counting   =    101787.27755866  -101783.78985523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61885663
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69121993 eV

  energy without entropy =     -941.69121993  energy(sigma->0) =     -941.69121993


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) : 0.5653978E-04  (-0.8350199E-04)
 number of electron     864.0000048 magnetization 
 augmentation part      122.8837603 magnetization 

 Broyden mixing:
  rms(total) = 0.23365E-02    rms(broyden)= 0.23325E-02
  rms(prec ) = 0.24827E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4166
  2.2530  0.9984  0.9984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.11132178
  -Hartree energ DENC   =    -17323.45225718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96594293
  PAW double counting   =    101787.57526194  -101784.09229274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64489704
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69116339 eV

  energy without entropy =     -941.69116339  energy(sigma->0) =     -941.69116339


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.06: real time    1.06
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  5905
 total energy-change (2. order) : 0.2050311E-04  (-0.4713705E-05)
 number of electron     864.0000048 magnetization 
 augmentation part      122.8836880 magnetization 

 Broyden mixing:
  rms(total) = 0.95184E-03    rms(broyden)= 0.95127E-03
  rms(prec ) = 0.10092E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3974
  2.3287  1.1709  1.1709  0.9190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.11132178
  -Hartree energ DENC   =    -17323.46031767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96664397
  PAW double counting   =    101787.77516030  -101784.29237803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63733016
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69114289 eV

  energy without entropy =     -941.69114289  energy(sigma->0) =     -941.69114289


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




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


    POTLOK:  cpu time    0.11: real time    0.11
    SETDIJ:  cpu time    0.02: real time    0.02
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.00: real time    1.00
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.49

 eigenvalue-minimisations  :  5537
 total energy-change (2. order) : 0.1213630E-07  (-0.1611619E-05)
 number of electron     864.0000048 magnetization 
 augmentation part      122.8835618 magnetization 

 Broyden mixing:
  rms(total) = 0.44940E-03    rms(broyden)= 0.44901E-03
  rms(prec ) = 0.47971E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4863
  2.5167  1.0009  1.0836  1.4150  1.4150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.11132178
  -Hartree energ DENC   =    -17323.46274659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96693836
  PAW double counting   =    101787.94883865  -101784.46595856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63529344
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69114288 eV

  energy without entropy =     -941.69114288  energy(sigma->0) =     -941.69114288


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




----------------------------------------- Iteration    9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.91: real time    0.94
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.34

 eigenvalue-minimisations  :  4636
 total energy-change (2. order) :-0.4115136E-06  (-0.7354092E-06)
 number of electron     864.0000048 magnetization 
 augmentation part      122.8835618 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.11132178
  -Hartree energ DENC   =    -17323.45788395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96668571
  PAW double counting   =    101787.97105238  -101784.48779688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64027925
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69114329 eV

  energy without entropy =     -941.69114329  energy(sigma->0) =     -941.69114329


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




 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 -71.2473       2 -71.6176       3 -71.5912       4 -71.3718       5 -71.8031
       6 -71.2402       7 -71.2379       8 -71.6100       9 -71.6184      10 -71.4053
      11 -71.7618      12 -71.2536      13 -71.2493      14 -71.5156      15 -71.6003
      16 -71.3700      17 -72.1116      18 -71.2408      19 -71.3286      20 -71.8125
      21 -71.3097      22 -71.2315      23 -71.6422      24 -71.4582      25 -71.3381
      26 -71.7331      27 -71.3198      28 -71.2243      29 -71.7013      30 -71.4377
      31 -71.3301      32 -71.7670      33 -71.3274      34 -71.2321      35 -71.7017
      36 -71.4544      37 -71.4600      38 -71.8063      39 -71.7830      40 -71.6041
      41 -72.0599      42 -71.5204      43 -71.4652      44 -71.7515      45 -71.7485
      46 -71.6102      47 -71.9912      48 -71.5183      49 -71.4637      50 -71.8049
      51 -71.7783      52 -71.5844      53 -72.1230      54 -71.5053      55 -71.4424
      56 -71.8533      57 -71.7183      58 -71.5561      59 -72.1354      60 -71.4880
      61 -71.4388      62 -71.8141      63 -71.7036      64 -71.5509      65 -72.0697
      66 -71.4977      67 -71.4477      68 -71.7718      69 -71.7444      70 -71.5661
      71 -72.0695      72 -71.4933      73 -70.9190      74 -71.4972      75 -71.0966
      76 -71.0726      77 -73.5239      78 -70.9750      79 -44.3403      80 -44.8883
      81 -44.6912      82 -44.4462      83 -45.2708      84 -44.3774      85 -44.3130
      86 -44.7353      87 -44.5308      88 -44.4566      89 -44.9553      90 -44.3798
      91 -44.3149      92 -44.8020      93 -44.5392      94 -44.4407      95 -45.0904
      96 -44.3693      97 -44.8595      98 -44.9220      99 -44.6411     100 -44.7151
     101 -45.0415     102 -44.5678     103 -44.7057     104 -45.0884     105 -44.8083
     106 -44.6066     107 -45.0409     108 -44.7287     109 -86.2808     110 -86.6592
     111 -86.5624     112 -86.3936     113 -86.8894     114 -86.3222     115 -86.2769
     116 -86.6578     117 -86.5669     118 -86.4086     119 -86.8298     120 -86.3323
     121 -86.2834     122 -86.6292     123 -86.5689     124 -86.4067     125 -86.9232
     126 -86.3318     127 -35.8230     128 -36.6255     129 -35.6914     130 -35.6485
     131 -36.6810     132 -35.7261     133 -36.3123
 
 
 
 E-fermi :   2.2748     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3852      2.00000
      2     -36.2351      2.00000
      3     -36.1989      2.00000
      4     -36.1568      2.00000
      5     -36.1562      2.00000
      6     -36.0957      2.00000
      7     -36.0541      2.00000
      8     -36.0027      2.00000
      9     -35.9676      2.00000
     10     -35.9258      2.00000
     11     -35.9183      2.00000
     12     -35.8628      2.00000
     13     -35.8472      2.00000
     14     -35.8468      2.00000
     15     -35.8135      2.00000
     16     -35.8111      2.00000
     17     -35.7547      2.00000
     18     -35.7240      2.00000
     19     -35.6870      2.00000
     20     -35.6654      2.00000
     21     -35.6572      2.00000
     22     -35.5804      2.00000
     23     -35.5703      2.00000
     24     -35.5647      2.00000
     25     -35.5047      2.00000
     26     -35.5017      2.00000
     27     -35.4941      2.00000
     28     -35.4632      2.00000
     29     -35.4403      2.00000
     30     -35.4375      2.00000
     31     -18.6371      2.00000
     32     -18.5972      2.00000
     33     -18.5548      2.00000
     34     -18.3983      2.00000
     35     -18.3531      2.00000
     36     -18.3054      2.00000
     37     -18.2782      2.00000
     38     -18.2611      2.00000
     39     -18.2400      2.00000
     40     -18.2008      2.00000
     41     -18.1277      2.00000
     42     -18.0778      2.00000
     43     -18.0685      2.00000
     44     -18.0673      2.00000
     45     -18.0127      2.00000
     46     -18.0053      2.00000
     47     -17.9773      2.00000
     48     -17.8957      2.00000
     49     -17.8932      2.00000
     50     -17.6784      2.00000
     51     -17.5752      2.00000
     52     -17.5269      2.00000
     53     -17.5216      2.00000
     54     -17.4750      2.00000
     55     -17.4352      2.00000
     56     -17.4189      2.00000
     57     -17.3946      2.00000
     58     -17.3579      2.00000
     59     -17.3438      2.00000
     60     -17.3234      2.00000
     61     -17.3019      2.00000
     62     -17.2891      2.00000
     63     -17.2852      2.00000
     64     -17.2614      2.00000
     65     -17.2416      2.00000
     66     -17.2277      2.00000
     67     -17.1977      2.00000
     68     -17.1800      2.00000
     69     -17.1681      2.00000
     70     -17.1607      2.00000
     71     -17.1512      2.00000
     72     -17.1406      2.00000
     73     -17.1318      2.00000
     74     -17.1271      2.00000
     75     -17.1023      2.00000
     76     -17.0962      2.00000
     77     -17.0887      2.00000
     78     -17.0723      2.00000
     79     -17.0590      2.00000
     80     -17.0547      2.00000
     81     -17.0506      2.00000
     82     -17.0378      2.00000
     83     -17.0250      2.00000
     84     -17.0051      2.00000
     85     -16.9965      2.00000
     86     -16.9884      2.00000
     87     -16.9795      2.00000
     88     -16.9676      2.00000
     89     -16.9606      2.00000
     90     -16.9577      2.00000
     91     -16.9516      2.00000
     92     -16.9468      2.00000
     93     -16.9402      2.00000
     94     -16.9217      2.00000
     95     -16.9037      2.00000
     96     -16.8992      2.00000
     97     -16.8798      2.00000
     98     -16.8745      2.00000
     99     -16.8694      2.00000
    100     -16.8578      2.00000
    101     -16.8422      2.00000
    102     -16.8379      2.00000
    103     -16.8244      2.00000
    104     -16.8219      2.00000
    105     -16.8145      2.00000
    106     -16.8055      2.00000
    107     -16.7938      2.00000
    108     -16.7826      2.00000
    109     -16.7771      2.00000
    110     -16.7574      2.00000
    111     -16.7492      2.00000
    112     -16.7384      2.00000
    113     -16.7123      2.00000
    114     -16.7089      2.00000
    115     -16.7058      2.00000
    116     -16.7025      2.00000
    117     -16.6890      2.00000
    118     -16.6870      2.00000
    119     -16.6731      2.00000
    120     -16.6610      2.00000
    121     -16.6465      2.00000
    122     -16.6342      2.00000
    123     -16.6076      2.00000
    124     -16.6033      2.00000
    125     -16.6007      2.00000
    126     -16.5853      2.00000
    127     -16.5740      2.00000
    128     -16.5710      2.00000
    129     -16.5530      2.00000
    130     -16.5516      2.00000
    131     -16.5402      2.00000
    132     -16.4933      2.00000
    133     -16.4915      2.00000
    134     -16.4630      2.00000
    135     -16.4302      2.00000
    136     -16.4293      2.00000
    137     -16.4091      2.00000
    138     -16.3603      2.00000
    139     -16.3527      2.00000
    140     -15.7646      2.00000
    141     -15.6990      2.00000
    142     -15.6866      2.00000
    143     -15.6599      2.00000
    144     -15.5661      2.00000
    145     -15.5167      2.00000
    146     -15.4688      2.00000
    147     -15.4617      2.00000
    148     -15.4462      2.00000
    149     -15.4332      2.00000
    150     -15.4019      2.00000
    151     -15.3791      2.00000
    152     -15.3556      2.00000
    153     -15.3495      2.00000
    154     -15.3452      2.00000
    155     -15.3286      2.00000
    156     -15.3249      2.00000
    157     -15.2909      2.00000
    158     -15.2641      2.00000
    159     -15.2613      2.00000
    160     -15.2306      2.00000
    161     -15.2077      2.00000
    162     -15.1946      2.00000
    163     -15.1874      2.00000
    164     -15.1794      2.00000
    165     -15.1781      2.00000
    166     -15.1673      2.00000
    167     -15.1472      2.00000
    168     -15.1365      2.00000
    169     -15.1288      2.00000
    170     -15.1228      2.00000
    171     -15.1024      2.00000
    172     -15.0982      2.00000
    173     -15.0732      2.00000
    174     -15.0691      2.00000
    175     -15.0678      2.00000
    176     -15.0137      2.00000
    177     -14.9991      2.00000
    178     -14.9975      2.00000
    179     -14.9765      2.00000
    180     -14.9696      2.00000
    181     -14.9670      2.00000
    182     -14.9393      2.00000
    183     -14.9382      2.00000
    184     -14.9337      2.00000
    185     -14.9299      2.00000
    186     -14.9009      2.00000
    187     -14.8730      2.00000
    188     -14.8676      2.00000
    189     -14.8409      2.00000
    190     -14.8375      2.00000
    191     -14.8353      2.00000
    192     -14.7727      2.00000
    193     -14.7683      2.00000
    194     -14.7539      2.00000
    195     -14.6632      2.00000
    196     -14.6284      2.00000
    197     -14.5380      2.00000
    198     -14.4673      2.00000
    199      -6.2611      2.00000
    200      -5.4980      2.00000
    201      -5.2245      2.00000
    202      -5.1814      2.00000
    203      -5.1754      2.00000
    204      -5.1094      2.00000
    205      -5.0063      2.00000
    206      -4.9854      2.00000
    207      -4.9531      2.00000
    208      -4.9134      2.00000
    209      -4.9056      2.00000
    210      -4.8242      2.00000
    211      -4.7665      2.00000
    212      -4.7547      2.00000
    213      -4.6786      2.00000
    214      -4.6713      2.00000
    215      -4.6541      2.00000
    216      -4.6006      2.00000
    217      -4.5989      2.00000
    218      -3.3853      2.00000
    219      -3.3220      2.00000
    220      -3.3111      2.00000
    221      -3.2078      2.00000
    222      -3.1598      2.00000
    223      -3.1001      2.00000
    224      -3.0823      2.00000
    225      -3.0688      2.00000
    226      -3.0565      2.00000
    227      -2.9856      2.00000
    228      -2.9686      2.00000
    229      -2.9626      2.00000
    230      -2.9315      2.00000
    231      -2.9185      2.00000
    232      -2.9097      2.00000
    233      -2.8691      2.00000
    234      -2.8586      2.00000
    235      -2.8540      2.00000
    236      -2.8298      2.00000
    237      -2.8212      2.00000
    238      -2.7985      2.00000
    239      -2.7854      2.00000
    240      -2.7715      2.00000
    241      -2.7620      2.00000
    242      -2.7448      2.00000
    243      -2.7289      2.00000
    244      -2.7062      2.00000
    245      -2.6787      2.00000
    246      -2.6631      2.00000
    247      -2.6422      2.00000
    248      -2.6408      2.00000
    249      -2.6300      2.00000
    250      -2.6087      2.00000
    251      -2.6053      2.00000
    252      -2.5868      2.00000
    253      -2.5503      2.00000
    254      -2.5404      2.00000
    255      -2.5235      2.00000
    256      -2.5136      2.00000
    257      -2.4965      2.00000
    258      -2.4803      2.00000
    259      -2.4589      2.00000
    260      -2.4539      2.00000
    261      -2.3980      2.00000
    262      -2.3847      2.00000
    263      -2.3761      2.00000
    264      -2.3560      2.00000
    265      -2.3511      2.00000
    266      -2.3383      2.00000
    267      -2.3071      2.00000
    268      -2.2954      2.00000
    269      -2.2883      2.00000
    270      -2.2051      2.00000
    271      -2.2013      2.00000
    272      -2.1977      2.00000
    273      -2.1768      2.00000
    274      -2.1729      2.00000
    275      -2.1655      2.00000
    276      -1.9468      2.00000
    277      -1.6411      2.00000
    278      -1.3367      2.00000
    279      -1.3034      2.00000
    280      -1.2556      2.00000
    281      -1.0846      2.00000
    282      -1.0635      2.00000
    283      -1.0181      2.00000
    284      -0.9776      2.00000
    285      -0.9236      2.00000
    286      -0.9111      2.00000
    287      -0.8814      2.00000
    288      -0.8654      2.00000
    289      -0.8491      2.00000
    290      -0.8257      2.00000
    291      -0.7588      2.00000
    292      -0.7541      2.00000
    293      -0.7186      2.00000
    294      -0.7138      2.00000
    295      -0.6872      2.00000
    296      -0.6565      2.00000
    297      -0.6386      2.00000
    298      -0.6241      2.00000
    299      -0.6076      2.00000
    300      -0.5900      2.00000
    301      -0.5775      2.00000
    302      -0.5627      2.00000
    303      -0.5531      2.00000
    304      -0.5366      2.00000
    305      -0.5179      2.00000
    306      -0.5008      2.00000
    307      -0.4501      2.00000
    308      -0.4374      2.00000
    309      -0.4159      2.00000
    310      -0.4122      2.00000
    311      -0.4054      2.00000
    312      -0.3936      2.00000
    313      -0.3853      2.00000
    314      -0.3800      2.00000
    315      -0.3702      2.00000
    316      -0.3583      2.00000
    317      -0.3156      2.00000
    318      -0.3088      2.00000
    319      -0.2928      2.00000
    320      -0.2838      2.00000
    321      -0.2631      2.00000
    322      -0.2570      2.00000
    323      -0.2332      2.00000
    324      -0.2293      2.00000
    325      -0.1908      2.00000
    326      -0.1826      2.00000
    327      -0.1343      2.00000
    328      -0.1314      2.00000
    329      -0.1191      2.00000
    330      -0.1130      2.00000
    331      -0.1019      2.00000
    332      -0.0972      2.00000
    333      -0.0802      2.00000
    334      -0.0695      2.00000
    335      -0.0359      2.00000
    336      -0.0096      2.00000
    337      -0.0029      2.00000
    338       0.0159      2.00000
    339       0.0662      2.00000
    340       0.0762      2.00000
    341       0.1000      2.00000
    342       0.1441      2.00000
    343       0.1491      2.00000
    344       0.1544      2.00000
    345       0.1758      2.00000
    346       0.2076      2.00000
    347       0.2215      2.00000
    348       0.2256      2.00000
    349       0.2599      2.00000
    350       0.2643      2.00000
    351       0.2694      2.00000
    352       0.2781      2.00000
    353       0.2853      2.00000
    354       0.3081      2.00000
    355       0.3624      2.00000
    356       0.3683      2.00000
    357       0.3810      2.00000
    358       0.3905      2.00000
    359       0.4004      2.00000
    360       0.4320      2.00000
    361       0.4387      2.00000
    362       0.4443      2.00000
    363       0.5087      2.00000
    364       0.5123      2.00000
    365       0.5589      2.00000
    366       0.6365      2.00000
    367       0.6393      2.00000
    368       0.7392      2.00000
    369       0.7682      2.00000
    370       0.7954      2.00000
    371       0.8679      2.00000
    372       0.8903      2.00000
    373       0.9161      2.00000
    374       0.9747      2.00000
    375       0.9895      2.00000
    376       1.0008      2.00000
    377       1.0182      2.00000
    378       1.0287      2.00000
    379       1.0573      2.00000
    380       1.0642      2.00000
    381       1.0890      2.00000
    382       1.1047      2.00000
    383       1.1296      2.00000
    384       1.1537      2.00000
    385       1.1657      2.00000
    386       1.1714      2.00000
    387       1.1938      2.00000
    388       1.2013      2.00000
    389       1.2147      2.00000
    390       1.2310      2.00000
    391       1.2543      2.00000
    392       1.2702      2.00000
    393       1.2828      2.00000
    394       1.2935      2.00000
    395       1.3098      2.00000
    396       1.3205      2.00000
    397       1.3402      2.00000
    398       1.3594      2.00000
    399       1.3984      2.00000
    400       1.4188      2.00000
    401       1.4275      2.00000
    402       1.4457      2.00000
    403       1.4481      2.00000
    404       1.4678      2.00000
    405       1.4736      2.00000
    406       1.4772      2.00000
    407       1.4985      2.00000
    408       1.5125      2.00000
    409       1.5236      2.00000
    410       1.5598      2.00000
    411       1.5683      2.00000
    412       1.5755      2.00000
    413       1.5998      2.00000
    414       1.6096      2.00000
    415       1.6326      2.00000
    416       1.6417      2.00000
    417       1.6578      2.00000
    418       1.6881      2.00000
    419       1.7030      2.00000
    420       1.7281      2.00000
    421       1.7331      2.00000
    422       1.7638      2.00000
    423       1.7681      2.00000
    424       1.8211      2.00000
    425       1.8274      2.00000
    426       1.8518      2.00000
    427       1.9024      2.00000
    428       1.9032      2.00000
    429       1.9238      2.00000
    430       1.9782      2.00000
    431       1.9833      2.00000
    432       1.9973      2.00000
    433       7.0116      0.00000
    434       7.6782      0.00000
    435       7.7301      0.00000
    436       8.1089      0.00000
    437       8.1586      0.00000
    438       8.2552      0.00000
    439       8.3646      0.00000
    440       8.4163      0.00000
    441       8.4474      0.00000
    442       8.4875      0.00000
    443       8.5103      0.00000
    444       8.5325      0.00000
    445       8.5691      0.00000
    446       8.5877      0.00000
    447       8.6051      0.00000
    448       8.6303      0.00000
    449       8.6989      0.00000
    450       8.7012      0.00000
    451       8.7369      0.00000
    452       8.7553      0.00000
    453       8.7681      0.00000
    454       8.7941      0.00000
    455       8.8348      0.00000
    456       8.8494      0.00000
    457       8.8777      0.00000
    458       8.8906      0.00000
    459       8.9125      0.00000
    460       8.9285      0.00000
    461       8.9344      0.00000
    462       8.9403      0.00000
    463       8.9631      0.00000
    464       8.9713      0.00000
    465       8.9869      0.00000
    466       8.9942      0.00000
    467       9.0313      0.00000
    468       9.0539      0.00000
    469       9.0766      0.00000
    470       9.1075      0.00000
    471       9.1334      0.00000
    472       9.1793      0.00000
    473       9.1889      0.00000
    474       9.2102      0.00000
    475       9.2198      0.00000
    476       9.2334      0.00000
    477       9.2349      0.00000
    478       9.2629      0.00000
    479       9.2665      0.00000
    480       9.2932      0.00000
    481       9.2971      0.00000
    482       9.3012      0.00000
    483       9.3135      0.00000
    484       9.3273      0.00000
    485       9.3555      0.00000
    486       9.3840      0.00000
    487       9.3929      0.00000
    488       9.4120      0.00000
    489       9.4345      0.00000
    490       9.4441      0.00000
    491       9.4626      0.00000
    492       9.4682      0.00000
    493       9.4803      0.00000
    494       9.4894      0.00000
    495       9.5054      0.00000
    496       9.5187      0.00000
    497       9.5273      0.00000
    498       9.5522      0.00000
    499       9.5613      0.00000
    500       9.5944      0.00000
    501       9.6086      0.00000
    502       9.6180      0.00000
    503       9.6274      0.00000
    504       9.6424      0.00000
    505       9.6526      0.00000
    506       9.6656      0.00000
    507       9.6767      0.00000
    508       9.6843      0.00000
    509       9.6871      0.00000
    510       9.7136      0.00000
    511       9.7255      0.00000
    512       9.7352      0.00000
    513       9.7592      0.00000
    514       9.7654      0.00000
    515       9.7840      0.00000
    516       9.7998      0.00000
    517       9.8112      0.00000
    518       9.8222      0.00000
    519       9.8424      0.00000
    520       9.8536      0.00000
    521       9.8686      0.00000
    522       9.8945      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3852      2.00000
      2     -36.2351      2.00000
      3     -36.1989      2.00000
      4     -36.1569      2.00000
      5     -36.1562      2.00000
      6     -36.0957      2.00000
      7     -36.0541      2.00000
      8     -36.0027      2.00000
      9     -35.9676      2.00000
     10     -35.9258      2.00000
     11     -35.9183      2.00000
     12     -35.8628      2.00000
     13     -35.8472      2.00000
     14     -35.8468      2.00000
     15     -35.8135      2.00000
     16     -35.8111      2.00000
     17     -35.7547      2.00000
     18     -35.7240      2.00000
     19     -35.6870      2.00000
     20     -35.6654      2.00000
     21     -35.6572      2.00000
     22     -35.5805      2.00000
     23     -35.5703      2.00000
     24     -35.5647      2.00000
     25     -35.5048      2.00000
     26     -35.5016      2.00000
     27     -35.4941      2.00000
     28     -35.4632      2.00000
     29     -35.4403      2.00000
     30     -35.4375      2.00000
     31     -18.6673      2.00000
     32     -18.6252      2.00000
     33     -18.5114      2.00000
     34     -18.4234      2.00000
     35     -18.3419      2.00000
     36     -18.3333      2.00000
     37     -18.2684      2.00000
     38     -18.2515      2.00000
     39     -18.2103      2.00000
     40     -18.1556      2.00000
     41     -18.1358      2.00000
     42     -18.0844      2.00000
     43     -18.0822      2.00000
     44     -18.0487      2.00000
     45     -18.0222      2.00000
     46     -18.0093      2.00000
     47     -17.9750      2.00000
     48     -17.9180      2.00000
     49     -17.8635      2.00000
     50     -17.6397      2.00000
     51     -17.6064      2.00000
     52     -17.5125      2.00000
     53     -17.5007      2.00000
     54     -17.4717      2.00000
     55     -17.4526      2.00000
     56     -17.4377      2.00000
     57     -17.3848      2.00000
     58     -17.3628      2.00000
     59     -17.3357      2.00000
     60     -17.3176      2.00000
     61     -17.3051      2.00000
     62     -17.2828      2.00000
     63     -17.2688      2.00000
     64     -17.2570      2.00000
     65     -17.2277      2.00000
     66     -17.2202      2.00000
     67     -17.2060      2.00000
     68     -17.1990      2.00000
     69     -17.1811      2.00000
     70     -17.1659      2.00000
     71     -17.1550      2.00000
     72     -17.1372      2.00000
     73     -17.1340      2.00000
     74     -17.1252      2.00000
     75     -17.1160      2.00000
     76     -17.1080      2.00000
     77     -17.0930      2.00000
     78     -17.0794      2.00000
     79     -17.0663      2.00000
     80     -17.0597      2.00000
     81     -17.0528      2.00000
     82     -17.0305      2.00000
     83     -17.0236      2.00000
     84     -17.0205      2.00000
     85     -17.0049      2.00000
     86     -16.9893      2.00000
     87     -16.9809      2.00000
     88     -16.9748      2.00000
     89     -16.9644      2.00000
     90     -16.9619      2.00000
     91     -16.9520      2.00000
     92     -16.9415      2.00000
     93     -16.9360      2.00000
     94     -16.9236      2.00000
     95     -16.9068      2.00000
     96     -16.8990      2.00000
     97     -16.8868      2.00000
     98     -16.8739      2.00000
     99     -16.8588      2.00000
    100     -16.8438      2.00000
    101     -16.8388      2.00000
    102     -16.8354      2.00000
    103     -16.8301      2.00000
    104     -16.8209      2.00000
    105     -16.8193      2.00000
    106     -16.8058      2.00000
    107     -16.7932      2.00000
    108     -16.7781      2.00000
    109     -16.7698      2.00000
    110     -16.7609      2.00000
    111     -16.7481      2.00000
    112     -16.7378      2.00000
    113     -16.7306      2.00000
    114     -16.7212      2.00000
    115     -16.7139      2.00000
    116     -16.7098      2.00000
    117     -16.6997      2.00000
    118     -16.6779      2.00000
    119     -16.6664      2.00000
    120     -16.6528      2.00000
    121     -16.6321      2.00000
    122     -16.6244      2.00000
    123     -16.6069      2.00000
    124     -16.6014      2.00000
    125     -16.5988      2.00000
    126     -16.5852      2.00000
    127     -16.5813      2.00000
    128     -16.5682      2.00000
    129     -16.5574      2.00000
    130     -16.5498      2.00000
    131     -16.5370      2.00000
    132     -16.5078      2.00000
    133     -16.4827      2.00000
    134     -16.4659      2.00000
    135     -16.4411      2.00000
    136     -16.4136      2.00000
    137     -16.3970      2.00000
    138     -16.3744      2.00000
    139     -16.3540      2.00000
    140     -15.7577      2.00000
    141     -15.7152      2.00000
    142     -15.6915      2.00000
    143     -15.6171      2.00000
    144     -15.5545      2.00000
    145     -15.5120      2.00000
    146     -15.4938      2.00000
    147     -15.4831      2.00000
    148     -15.4503      2.00000
    149     -15.4160      2.00000
    150     -15.4064      2.00000
    151     -15.3785      2.00000
    152     -15.3717      2.00000
    153     -15.3609      2.00000
    154     -15.3400      2.00000
    155     -15.3242      2.00000
    156     -15.3110      2.00000
    157     -15.2928      2.00000
    158     -15.2640      2.00000
    159     -15.2530      2.00000
    160     -15.2308      2.00000
    161     -15.2227      2.00000
    162     -15.2060      2.00000
    163     -15.1960      2.00000
    164     -15.1919      2.00000
    165     -15.1803      2.00000
    166     -15.1561      2.00000
    167     -15.1539      2.00000
    168     -15.1455      2.00000
    169     -15.1282      2.00000
    170     -15.1190      2.00000
    171     -15.0924      2.00000
    172     -15.0791      2.00000
    173     -15.0683      2.00000
    174     -15.0623      2.00000
    175     -15.0566      2.00000
    176     -15.0474      2.00000
    177     -15.0205      2.00000
    178     -15.0104      2.00000
    179     -15.0027      2.00000
    180     -14.9776      2.00000
    181     -14.9606      2.00000
    182     -14.9508      2.00000
    183     -14.9355      2.00000
    184     -14.9226      2.00000
    185     -14.9008      2.00000
    186     -14.8948      2.00000
    187     -14.8742      2.00000
    188     -14.8616      2.00000
    189     -14.8427      2.00000
    190     -14.8357      2.00000
    191     -14.8023      2.00000
    192     -14.7816      2.00000
    193     -14.7661      2.00000
    194     -14.7439      2.00000
    195     -14.6494      2.00000
    196     -14.6181      2.00000
    197     -14.5271      2.00000
    198     -14.4713      2.00000
    199      -6.2698      2.00000
    200      -5.3887      2.00000
    201      -5.2896      2.00000
    202      -5.2058      2.00000
    203      -5.1206      2.00000
    204      -5.0546      2.00000
    205      -5.0215      2.00000
    206      -4.9899      2.00000
    207      -4.9539      2.00000
    208      -4.9224      2.00000
    209      -4.9008      2.00000
    210      -4.8174      2.00000
    211      -4.8006      2.00000
    212      -4.7730      2.00000
    213      -4.7115      2.00000
    214      -4.6837      2.00000
    215      -4.6663      2.00000
    216      -4.6114      2.00000
    217      -4.5446      2.00000
    218      -3.5925      2.00000
    219      -3.4203      2.00000
    220      -3.3524      2.00000
    221      -3.2727      2.00000
    222      -3.1563      2.00000
    223      -3.1392      2.00000
    224      -3.1229      2.00000
    225      -3.1093      2.00000
    226      -3.0797      2.00000
    227      -3.0347      2.00000
    228      -3.0142      2.00000
    229      -2.9775      2.00000
    230      -2.9726      2.00000
    231      -2.9528      2.00000
    232      -2.9269      2.00000
    233      -2.9111      2.00000
    234      -2.8798      2.00000
    235      -2.8489      2.00000
    236      -2.8393      2.00000
    237      -2.8104      2.00000
    238      -2.7929      2.00000
    239      -2.7669      2.00000
    240      -2.7568      2.00000
    241      -2.7449      2.00000
    242      -2.7399      2.00000
    243      -2.7187      2.00000
    244      -2.7079      2.00000
    245      -2.6791      2.00000
    246      -2.6749      2.00000
    247      -2.6507      2.00000
    248      -2.6220      2.00000
    249      -2.6076      2.00000
    250      -2.6015      2.00000
    251      -2.5811      2.00000
    252      -2.5655      2.00000
    253      -2.5437      2.00000
    254      -2.5262      2.00000
    255      -2.5114      2.00000
    256      -2.5077      2.00000
    257      -2.4974      2.00000
    258      -2.4650      2.00000
    259      -2.4492      2.00000
    260      -2.4051      2.00000
    261      -2.3898      2.00000
    262      -2.3816      2.00000
    263      -2.3606      2.00000
    264      -2.3401      2.00000
    265      -2.3293      2.00000
    266      -2.2887      2.00000
    267      -2.2673      2.00000
    268      -2.2366      2.00000
    269      -2.2235      2.00000
    270      -2.2183      2.00000
    271      -2.1787      2.00000
    272      -2.1453      2.00000
    273      -2.1256      2.00000
    274      -2.0945      2.00000
    275      -2.0628      2.00000
    276      -1.9468      2.00000
    277      -1.6347      2.00000
    278      -1.3496      2.00000
    279      -1.2029      2.00000
    280      -1.0882      2.00000
    281      -1.0788      2.00000
    282      -1.0122      2.00000
    283      -0.9808      2.00000
    284      -0.9578      2.00000
    285      -0.9284      2.00000
    286      -0.8690      2.00000
    287      -0.8264      2.00000
    288      -0.8181      2.00000
    289      -0.8090      2.00000
    290      -0.7754      2.00000
    291      -0.7700      2.00000
    292      -0.7410      2.00000
    293      -0.7194      2.00000
    294      -0.7156      2.00000
    295      -0.6778      2.00000
    296      -0.6694      2.00000
    297      -0.6588      2.00000
    298      -0.6376      2.00000
    299      -0.6177      2.00000
    300      -0.6059      2.00000
    301      -0.5917      2.00000
    302      -0.5698      2.00000
    303      -0.5537      2.00000
    304      -0.5358      2.00000
    305      -0.5188      2.00000
    306      -0.4877      2.00000
    307      -0.4783      2.00000
    308      -0.4548      2.00000
    309      -0.4478      2.00000
    310      -0.4258      2.00000
    311      -0.3920      2.00000
    312      -0.3910      2.00000
    313      -0.3713      2.00000
    314      -0.3666      2.00000
    315      -0.3554      2.00000
    316      -0.3260      2.00000
    317      -0.3168      2.00000
    318      -0.3118      2.00000
    319      -0.3009      2.00000
    320      -0.2921      2.00000
    321      -0.2637      2.00000
    322      -0.2388      2.00000
    323      -0.2342      2.00000
    324      -0.2284      2.00000
    325      -0.2177      2.00000
    326      -0.2066      2.00000
    327      -0.1803      2.00000
    328      -0.1606      2.00000
    329      -0.1564      2.00000
    330      -0.1313      2.00000
    331      -0.1256      2.00000
    332      -0.1118      2.00000
    333      -0.0765      2.00000
    334      -0.0627      2.00000
    335      -0.0524      2.00000
    336      -0.0148      2.00000
    337      -0.0007      2.00000
    338       0.0073      2.00000
    339       0.0352      2.00000
    340       0.0386      2.00000
    341       0.0541      2.00000
    342       0.0816      2.00000
    343       0.0878      2.00000
    344       0.1169      2.00000
    345       0.1505      2.00000
    346       0.1591      2.00000
    347       0.1957      2.00000
    348       0.2103      2.00000
    349       0.2144      2.00000
    350       0.2320      2.00000
    351       0.2481      2.00000
    352       0.2767      2.00000
    353       0.2938      2.00000
    354       0.3244      2.00000
    355       0.3300      2.00000
    356       0.3719      2.00000
    357       0.4061      2.00000
    358       0.4146      2.00000
    359       0.4478      2.00000
    360       0.4643      2.00000
    361       0.4785      2.00000
    362       0.5172      2.00000
    363       0.5386      2.00000
    364       0.5676      2.00000
    365       0.6282      2.00000
    366       0.6725      2.00000
    367       0.6926      2.00000
    368       0.7030      2.00000
    369       0.7104      2.00000
    370       0.7448      2.00000
    371       0.8240      2.00000
    372       0.8734      2.00000
    373       0.9127      2.00000
    374       0.9482      2.00000
    375       0.9742      2.00000
    376       0.9879      2.00000
    377       1.0454      2.00000
    378       1.0574      2.00000
    379       1.0736      2.00000
    380       1.0901      2.00000
    381       1.1038      2.00000
    382       1.1200      2.00000
    383       1.1329      2.00000
    384       1.1644      2.00000
    385       1.1954      2.00000
    386       1.2112      2.00000
    387       1.2210      2.00000
    388       1.2379      2.00000
    389       1.2438      2.00000
    390       1.2602      2.00000
    391       1.2673      2.00000
    392       1.2800      2.00000
    393       1.2953      2.00000
    394       1.3117      2.00000
    395       1.3224      2.00000
    396       1.3299      2.00000
    397       1.3517      2.00000
    398       1.3697      2.00000
    399       1.3963      2.00000
    400       1.4028      2.00000
    401       1.4058      2.00000
    402       1.4250      2.00000
    403       1.4460      2.00000
    404       1.4513      2.00000
    405       1.4613      2.00000
    406       1.4671      2.00000
    407       1.4854      2.00000
    408       1.5012      2.00000
    409       1.5089      2.00000
    410       1.5160      2.00000
    411       1.5586      2.00000
    412       1.5626      2.00000
    413       1.5857      2.00000
    414       1.5905      2.00000
    415       1.6030      2.00000
    416       1.6134      2.00000
    417       1.6284      2.00000
    418       1.6483      2.00000
    419       1.6788      2.00000
    420       1.7128      2.00000
    421       1.7224      2.00000
    422       1.7379      2.00000
    423       1.7498      2.00000
    424       1.7643      2.00000
    425       1.7753      2.00000
    426       1.8007      2.00000
    427       1.8303      2.00000
    428       1.8808      2.00000
    429       1.9246      2.00000
    430       1.9403      2.00000
    431       1.9937      2.00000
    432       2.0320      2.00000
    433       7.5916      0.00000
    434       7.9526      0.00000
    435       8.0514      0.00000
    436       8.0992      0.00000
    437       8.1724      0.00000
    438       8.2020      0.00000
    439       8.2804      0.00000
    440       8.3884      0.00000
    441       8.3933      0.00000
    442       8.4510      0.00000
    443       8.4784      0.00000
    444       8.4964      0.00000
    445       8.5539      0.00000
    446       8.5963      0.00000
    447       8.6141      0.00000
    448       8.6396      0.00000
    449       8.6515      0.00000
    450       8.6739      0.00000
    451       8.6906      0.00000
    452       8.7489      0.00000
    453       8.7729      0.00000
    454       8.8057      0.00000
    455       8.8103      0.00000
    456       8.8197      0.00000
    457       8.8485      0.00000
    458       8.8709      0.00000
    459       8.8906      0.00000
    460       8.9100      0.00000
    461       8.9239      0.00000
    462       8.9675      0.00000
    463       8.9878      0.00000
    464       8.9973      0.00000
    465       9.0182      0.00000
    466       9.0518      0.00000
    467       9.0779      0.00000
    468       9.0911      0.00000
    469       9.1126      0.00000
    470       9.1218      0.00000
    471       9.1497      0.00000
    472       9.1602      0.00000
    473       9.1659      0.00000
    474       9.1713      0.00000
    475       9.2020      0.00000
    476       9.2150      0.00000
    477       9.2423      0.00000
    478       9.2495      0.00000
    479       9.2592      0.00000
    480       9.2841      0.00000
    481       9.2886      0.00000
    482       9.2966      0.00000
    483       9.3054      0.00000
    484       9.3278      0.00000
    485       9.3497      0.00000
    486       9.3590      0.00000
    487       9.3692      0.00000
    488       9.3861      0.00000
    489       9.3962      0.00000
    490       9.4106      0.00000
    491       9.4292      0.00000
    492       9.4376      0.00000
    493       9.4541      0.00000
    494       9.4721      0.00000
    495       9.4967      0.00000
    496       9.5062      0.00000
    497       9.5248      0.00000
    498       9.5373      0.00000
    499       9.5401      0.00000
    500       9.5674      0.00000
    501       9.5773      0.00000
    502       9.5844      0.00000
    503       9.5944      0.00000
    504       9.5985      0.00000
    505       9.6194      0.00000
    506       9.6313      0.00000
    507       9.6502      0.00000
    508       9.6584      0.00000
    509       9.6730      0.00000
    510       9.6789      0.00000
    511       9.6853      0.00000
    512       9.7047      0.00000
    513       9.7110      0.00000
    514       9.7286      0.00000
    515       9.7575      0.00000
    516       9.7642      0.00000
    517       9.7946      0.00000
    518       9.8114      0.00000
    519       9.8286      0.00000
    520       9.8394      0.00000
    521       9.8555      0.00000
    522       9.8828      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3852      2.00000
      2     -36.2351      2.00000
      3     -36.1989      2.00000
      4     -36.1569      2.00000
      5     -36.1562      2.00000
      6     -36.0957      2.00000
      7     -36.0541      2.00000
      8     -36.0027      2.00000
      9     -35.9676      2.00000
     10     -35.9258      2.00000
     11     -35.9183      2.00000
     12     -35.8628      2.00000
     13     -35.8472      2.00000
     14     -35.8468      2.00000
     15     -35.8135      2.00000
     16     -35.8111      2.00000
     17     -35.7547      2.00000
     18     -35.7240      2.00000
     19     -35.6870      2.00000
     20     -35.6654      2.00000
     21     -35.6572      2.00000
     22     -35.5805      2.00000
     23     -35.5703      2.00000
     24     -35.5647      2.00000
     25     -35.5048      2.00000
     26     -35.5016      2.00000
     27     -35.4941      2.00000
     28     -35.4632      2.00000
     29     -35.4403      2.00000
     30     -35.4375      2.00000
     31     -18.6786      2.00000
     32     -18.5763      2.00000
     33     -18.5512      2.00000
     34     -18.4120      2.00000
     35     -18.3627      2.00000
     36     -18.3294      2.00000
     37     -18.2653      2.00000
     38     -18.2530      2.00000
     39     -18.2077      2.00000
     40     -18.1558      2.00000
     41     -18.1458      2.00000
     42     -18.0870      2.00000
     43     -18.0735      2.00000
     44     -18.0489      2.00000
     45     -18.0226      2.00000
     46     -18.0044      2.00000
     47     -17.9760      2.00000
     48     -17.9248      2.00000
     49     -17.8626      2.00000
     50     -17.6177      2.00000
     51     -17.5878      2.00000
     52     -17.5314      2.00000
     53     -17.5096      2.00000
     54     -17.4522      2.00000
     55     -17.4350      2.00000
     56     -17.4133      2.00000
     57     -17.4117      2.00000
     58     -17.3657      2.00000
     59     -17.3570      2.00000
     60     -17.3315      2.00000
     61     -17.3151      2.00000
     62     -17.2951      2.00000
     63     -17.2681      2.00000
     64     -17.2480      2.00000
     65     -17.2322      2.00000
     66     -17.2162      2.00000
     67     -17.2051      2.00000
     68     -17.2020      2.00000
     69     -17.1950      2.00000
     70     -17.1671      2.00000
     71     -17.1463      2.00000
     72     -17.1392      2.00000
     73     -17.1284      2.00000
     74     -17.1198      2.00000
     75     -17.1108      2.00000
     76     -17.1039      2.00000
     77     -17.0863      2.00000
     78     -17.0772      2.00000
     79     -17.0686      2.00000
     80     -17.0649      2.00000
     81     -17.0441      2.00000
     82     -17.0336      2.00000
     83     -17.0264      2.00000
     84     -17.0172      2.00000
     85     -17.0001      2.00000
     86     -16.9985      2.00000
     87     -16.9897      2.00000
     88     -16.9782      2.00000
     89     -16.9648      2.00000
     90     -16.9586      2.00000
     91     -16.9495      2.00000
     92     -16.9408      2.00000
     93     -16.9348      2.00000
     94     -16.9230      2.00000
     95     -16.9099      2.00000
     96     -16.8924      2.00000
     97     -16.8869      2.00000
     98     -16.8847      2.00000
     99     -16.8696      2.00000
    100     -16.8504      2.00000
    101     -16.8393      2.00000
    102     -16.8309      2.00000
    103     -16.8272      2.00000
    104     -16.8225      2.00000
    105     -16.8134      2.00000
    106     -16.8027      2.00000
    107     -16.7972      2.00000
    108     -16.7688      2.00000
    109     -16.7666      2.00000
    110     -16.7516      2.00000
    111     -16.7459      2.00000
    112     -16.7398      2.00000
    113     -16.7285      2.00000
    114     -16.7179      2.00000
    115     -16.7098      2.00000
    116     -16.7056      2.00000
    117     -16.7015      2.00000
    118     -16.6939      2.00000
    119     -16.6716      2.00000
    120     -16.6503      2.00000
    121     -16.6371      2.00000
    122     -16.6234      2.00000
    123     -16.6115      2.00000
    124     -16.5994      2.00000
    125     -16.5946      2.00000
    126     -16.5884      2.00000
    127     -16.5806      2.00000
    128     -16.5636      2.00000
    129     -16.5536      2.00000
    130     -16.5505      2.00000
    131     -16.5355      2.00000
    132     -16.5081      2.00000
    133     -16.4860      2.00000
    134     -16.4636      2.00000
    135     -16.4395      2.00000
    136     -16.4084      2.00000
    137     -16.3977      2.00000
    138     -16.3808      2.00000
    139     -16.3498      2.00000
    140     -15.7459      2.00000
    141     -15.6982      2.00000
    142     -15.6864      2.00000
    143     -15.6318      2.00000
    144     -15.5632      2.00000
    145     -15.5075      2.00000
    146     -15.5020      2.00000
    147     -15.4866      2.00000
    148     -15.4411      2.00000
    149     -15.4291      2.00000
    150     -15.4230      2.00000
    151     -15.3878      2.00000
    152     -15.3647      2.00000
    153     -15.3492      2.00000
    154     -15.3489      2.00000
    155     -15.3314      2.00000
    156     -15.3067      2.00000
    157     -15.2897      2.00000
    158     -15.2713      2.00000
    159     -15.2550      2.00000
    160     -15.2217      2.00000
    161     -15.2142      2.00000
    162     -15.2062      2.00000
    163     -15.1956      2.00000
    164     -15.1876      2.00000
    165     -15.1849      2.00000
    166     -15.1638      2.00000
    167     -15.1517      2.00000
    168     -15.1452      2.00000
    169     -15.1212      2.00000
    170     -15.1146      2.00000
    171     -15.0998      2.00000
    172     -15.0837      2.00000
    173     -15.0631      2.00000
    174     -15.0591      2.00000
    175     -15.0547      2.00000
    176     -15.0529      2.00000
    177     -15.0143      2.00000
    178     -15.0097      2.00000
    179     -15.0015      2.00000
    180     -14.9770      2.00000
    181     -14.9612      2.00000
    182     -14.9478      2.00000
    183     -14.9377      2.00000
    184     -14.9177      2.00000
    185     -14.9024      2.00000
    186     -14.8981      2.00000
    187     -14.8777      2.00000
    188     -14.8582      2.00000
    189     -14.8453      2.00000
    190     -14.8374      2.00000
    191     -14.8013      2.00000
    192     -14.7783      2.00000
    193     -14.7693      2.00000
    194     -14.7422      2.00000
    195     -14.6497      2.00000
    196     -14.6184      2.00000
    197     -14.5274      2.00000
    198     -14.4714      2.00000
    199      -6.2675      2.00000
    200      -5.3806      2.00000
    201      -5.2833      2.00000
    202      -5.2312      2.00000
    203      -5.1221      2.00000
    204      -5.0512      2.00000
    205      -5.0104      2.00000
    206      -4.9886      2.00000
    207      -4.9530      2.00000
    208      -4.9257      2.00000
    209      -4.9034      2.00000
    210      -4.8127      2.00000
    211      -4.8007      2.00000
    212      -4.7717      2.00000
    213      -4.7053      2.00000
    214      -4.6863      2.00000
    215      -4.6682      2.00000
    216      -4.6143      2.00000
    217      -4.5458      2.00000
    218      -3.5737      2.00000
    219      -3.3947      2.00000
    220      -3.2935      2.00000
    221      -3.2885      2.00000
    222      -3.1669      2.00000
    223      -3.1534      2.00000
    224      -3.1469      2.00000
    225      -3.1217      2.00000
    226      -3.0797      2.00000
    227      -3.0393      2.00000
    228      -3.0145      2.00000
    229      -2.9781      2.00000
    230      -2.9743      2.00000
    231      -2.9658      2.00000
    232      -2.9622      2.00000
    233      -2.9232      2.00000
    234      -2.8941      2.00000
    235      -2.8814      2.00000
    236      -2.8252      2.00000
    237      -2.8057      2.00000
    238      -2.7994      2.00000
    239      -2.7679      2.00000
    240      -2.7534      2.00000
    241      -2.7405      2.00000
    242      -2.7204      2.00000
    243      -2.7152      2.00000
    244      -2.7089      2.00000
    245      -2.6884      2.00000
    246      -2.6829      2.00000
    247      -2.6621      2.00000
    248      -2.6392      2.00000
    249      -2.6240      2.00000
    250      -2.5981      2.00000
    251      -2.5798      2.00000
    252      -2.5529      2.00000
    253      -2.5350      2.00000
    254      -2.5312      2.00000
    255      -2.5057      2.00000
    256      -2.4915      2.00000
    257      -2.4839      2.00000
    258      -2.4576      2.00000
    259      -2.4280      2.00000
    260      -2.4103      2.00000
    261      -2.3941      2.00000
    262      -2.3831      2.00000
    263      -2.3628      2.00000
    264      -2.3348      2.00000
    265      -2.2996      2.00000
    266      -2.2918      2.00000
    267      -2.2821      2.00000
    268      -2.2321      2.00000
    269      -2.2214      2.00000
    270      -2.2138      2.00000
    271      -2.1736      2.00000
    272      -2.1445      2.00000
    273      -2.1230      2.00000
    274      -2.0966      2.00000
    275      -2.0631      2.00000
    276      -1.9470      2.00000
    277      -1.6347      2.00000
    278      -1.2889      2.00000
    279      -1.1992      2.00000
    280      -1.1199      2.00000
    281      -1.0877      2.00000
    282      -1.0321      2.00000
    283      -0.9629      2.00000
    284      -0.9539      2.00000
    285      -0.9359      2.00000
    286      -0.8719      2.00000
    287      -0.8506      2.00000
    288      -0.8188      2.00000
    289      -0.8083      2.00000
    290      -0.7866      2.00000
    291      -0.7577      2.00000
    292      -0.7361      2.00000
    293      -0.7264      2.00000
    294      -0.7133      2.00000
    295      -0.6921      2.00000
    296      -0.6831      2.00000
    297      -0.6498      2.00000
    298      -0.6254      2.00000
    299      -0.6177      2.00000
    300      -0.6079      2.00000
    301      -0.5764      2.00000
    302      -0.5721      2.00000
    303      -0.5549      2.00000
    304      -0.5349      2.00000
    305      -0.5314      2.00000
    306      -0.4872      2.00000
    307      -0.4700      2.00000
    308      -0.4647      2.00000
    309      -0.4563      2.00000
    310      -0.4282      2.00000
    311      -0.4051      2.00000
    312      -0.3998      2.00000
    313      -0.3701      2.00000
    314      -0.3645      2.00000
    315      -0.3509      2.00000
    316      -0.3323      2.00000
    317      -0.3191      2.00000
    318      -0.3097      2.00000
    319      -0.2962      2.00000
    320      -0.2786      2.00000
    321      -0.2751      2.00000
    322      -0.2452      2.00000
    323      -0.2399      2.00000
    324      -0.2347      2.00000
    325      -0.2186      2.00000
    326      -0.2042      2.00000
    327      -0.1726      2.00000
    328      -0.1557      2.00000
    329      -0.1390      2.00000
    330      -0.1345      2.00000
    331      -0.1322      2.00000
    332      -0.1204      2.00000
    333      -0.0764      2.00000
    334      -0.0598      2.00000
    335      -0.0390      2.00000
    336      -0.0194      2.00000
    337      -0.0031      2.00000
    338       0.0030      2.00000
    339       0.0261      2.00000
    340       0.0440      2.00000
    341       0.0565      2.00000
    342       0.0744      2.00000
    343       0.0849      2.00000
    344       0.1288      2.00000
    345       0.1558      2.00000
    346       0.1743      2.00000
    347       0.1841      2.00000
    348       0.2059      2.00000
    349       0.2213      2.00000
    350       0.2386      2.00000
    351       0.2542      2.00000
    352       0.2718      2.00000
    353       0.3025      2.00000
    354       0.3259      2.00000
    355       0.3319      2.00000
    356       0.3695      2.00000
    357       0.3938      2.00000
    358       0.4168      2.00000
    359       0.4414      2.00000
    360       0.4665      2.00000
    361       0.4862      2.00000
    362       0.5106      2.00000
    363       0.5351      2.00000
    364       0.5636      2.00000
    365       0.6303      2.00000
    366       0.6769      2.00000
    367       0.6884      2.00000
    368       0.7097      2.00000
    369       0.7154      2.00000
    370       0.7637      2.00000
    371       0.8277      2.00000
    372       0.8577      2.00000
    373       0.9157      2.00000
    374       0.9609      2.00000
    375       0.9803      2.00000
    376       1.0165      2.00000
    377       1.0303      2.00000
    378       1.0522      2.00000
    379       1.0761      2.00000
    380       1.0785      2.00000
    381       1.1073      2.00000
    382       1.1170      2.00000
    383       1.1415      2.00000
    384       1.1636      2.00000
    385       1.1823      2.00000
    386       1.2046      2.00000
    387       1.2190      2.00000
    388       1.2292      2.00000
    389       1.2541      2.00000
    390       1.2610      2.00000
    391       1.2725      2.00000
    392       1.2858      2.00000
    393       1.2943      2.00000
    394       1.3184      2.00000
    395       1.3302      2.00000
    396       1.3404      2.00000
    397       1.3554      2.00000
    398       1.3840      2.00000
    399       1.3985      2.00000
    400       1.4032      2.00000
    401       1.4097      2.00000
    402       1.4196      2.00000
    403       1.4280      2.00000
    404       1.4468      2.00000
    405       1.4655      2.00000
    406       1.4724      2.00000
    407       1.4833      2.00000
    408       1.4893      2.00000
    409       1.4970      2.00000
    410       1.5082      2.00000
    411       1.5499      2.00000
    412       1.5575      2.00000
    413       1.5797      2.00000
    414       1.5885      2.00000
    415       1.5989      2.00000
    416       1.6209      2.00000
    417       1.6284      2.00000
    418       1.6682      2.00000
    419       1.6809      2.00000
    420       1.7172      2.00000
    421       1.7234      2.00000
    422       1.7300      2.00000
    423       1.7476      2.00000
    424       1.7638      2.00000
    425       1.7796      2.00000
    426       1.8025      2.00000
    427       1.8304      2.00000
    428       1.8828      2.00000
    429       1.9195      2.00000
    430       1.9422      2.00000
    431       1.9960      2.00000
    432       2.0325      2.00000
    433       7.6185      0.00000
    434       7.9460      0.00000
    435       8.0710      0.00000
    436       8.1102      0.00000
    437       8.1279      0.00000
    438       8.1821      0.00000
    439       8.3053      0.00000
    440       8.3876      0.00000
    441       8.4022      0.00000
    442       8.4305      0.00000
    443       8.4574      0.00000
    444       8.4790      0.00000
    445       8.5236      0.00000
    446       8.5812      0.00000
    447       8.6151      0.00000
    448       8.6212      0.00000
    449       8.6457      0.00000
    450       8.7076      0.00000
    451       8.7371      0.00000
    452       8.7669      0.00000
    453       8.7894      0.00000
    454       8.7940      0.00000
    455       8.8196      0.00000
    456       8.8299      0.00000
    457       8.8498      0.00000
    458       8.9017      0.00000
    459       8.9119      0.00000
    460       8.9172      0.00000
    461       8.9455      0.00000
    462       8.9561      0.00000
    463       8.9714      0.00000
    464       8.9954      0.00000
    465       9.0293      0.00000
    466       9.0421      0.00000
    467       9.0683      0.00000
    468       9.0785      0.00000
    469       9.1043      0.00000
    470       9.1231      0.00000
    471       9.1307      0.00000
    472       9.1397      0.00000
    473       9.1605      0.00000
    474       9.1836      0.00000
    475       9.1957      0.00000
    476       9.2058      0.00000
    477       9.2409      0.00000
    478       9.2443      0.00000
    479       9.2583      0.00000
    480       9.2799      0.00000
    481       9.2859      0.00000
    482       9.3025      0.00000
    483       9.3100      0.00000
    484       9.3256      0.00000
    485       9.3389      0.00000
    486       9.3545      0.00000
    487       9.3625      0.00000
    488       9.3793      0.00000
    489       9.3816      0.00000
    490       9.4085      0.00000
    491       9.4278      0.00000
    492       9.4529      0.00000
    493       9.4595      0.00000
    494       9.4716      0.00000
    495       9.4910      0.00000
    496       9.5050      0.00000
    497       9.5164      0.00000
    498       9.5327      0.00000
    499       9.5461      0.00000
    500       9.5530      0.00000
    501       9.5718      0.00000
    502       9.5825      0.00000
    503       9.5847      0.00000
    504       9.5999      0.00000
    505       9.6181      0.00000
    506       9.6256      0.00000
    507       9.6389      0.00000
    508       9.6551      0.00000
    509       9.6603      0.00000
    510       9.6658      0.00000
    511       9.6861      0.00000
    512       9.6958      0.00000
    513       9.7143      0.00000
    514       9.7374      0.00000
    515       9.7530      0.00000
    516       9.7758      0.00000
    517       9.7939      0.00000
    518       9.8055      0.00000
    519       9.8100      0.00000
    520       9.8532      0.00000
    521       9.8660      0.00000
    522       9.8729      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3852      2.00000
      2     -36.2351      2.00000
      3     -36.1989      2.00000
      4     -36.1569      2.00000
      5     -36.1562      2.00000
      6     -36.0957      2.00000
      7     -36.0541      2.00000
      8     -36.0027      2.00000
      9     -35.9676      2.00000
     10     -35.9258      2.00000
     11     -35.9183      2.00000
     12     -35.8628      2.00000
     13     -35.8472      2.00000
     14     -35.8468      2.00000
     15     -35.8135      2.00000
     16     -35.8111      2.00000
     17     -35.7547      2.00000
     18     -35.7240      2.00000
     19     -35.6870      2.00000
     20     -35.6654      2.00000
     21     -35.6572      2.00000
     22     -35.5805      2.00000
     23     -35.5703      2.00000
     24     -35.5647      2.00000
     25     -35.5048      2.00000
     26     -35.5016      2.00000
     27     -35.4941      2.00000
     28     -35.4632      2.00000
     29     -35.4403      2.00000
     30     -35.4375      2.00000
     31     -18.6578      2.00000
     32     -18.5781      2.00000
     33     -18.5612      2.00000
     34     -18.4263      2.00000
     35     -18.3348      2.00000
     36     -18.3282      2.00000
     37     -18.2731      2.00000
     38     -18.2492      2.00000
     39     -18.2141      2.00000
     40     -18.1753      2.00000
     41     -18.1579      2.00000
     42     -18.0863      2.00000
     43     -18.0733      2.00000
     44     -18.0520      2.00000
     45     -18.0241      2.00000
     46     -18.0040      2.00000
     47     -17.9798      2.00000
     48     -17.9242      2.00000
     49     -17.8606      2.00000
     50     -17.6357      2.00000
     51     -17.5450      2.00000
     52     -17.5163      2.00000
     53     -17.5071      2.00000
     54     -17.4997      2.00000
     55     -17.4579      2.00000
     56     -17.3898      2.00000
     57     -17.3749      2.00000
     58     -17.3493      2.00000
     59     -17.3304      2.00000
     60     -17.3241      2.00000
     61     -17.3019      2.00000
     62     -17.2996      2.00000
     63     -17.2804      2.00000
     64     -17.2762      2.00000
     65     -17.2418      2.00000
     66     -17.2270      2.00000
     67     -17.2064      2.00000
     68     -17.2015      2.00000
     69     -17.1920      2.00000
     70     -17.1749      2.00000
     71     -17.1525      2.00000
     72     -17.1405      2.00000
     73     -17.1316      2.00000
     74     -17.1239      2.00000
     75     -17.1055      2.00000
     76     -17.0968      2.00000
     77     -17.0941      2.00000
     78     -17.0743      2.00000
     79     -17.0645      2.00000
     80     -17.0528      2.00000
     81     -17.0522      2.00000
     82     -17.0417      2.00000
     83     -17.0281      2.00000
     84     -17.0157      2.00000
     85     -17.0026      2.00000
     86     -16.9920      2.00000
     87     -16.9795      2.00000
     88     -16.9754      2.00000
     89     -16.9629      2.00000
     90     -16.9604      2.00000
     91     -16.9576      2.00000
     92     -16.9417      2.00000
     93     -16.9359      2.00000
     94     -16.9237      2.00000
     95     -16.8981      2.00000
     96     -16.8905      2.00000
     97     -16.8864      2.00000
     98     -16.8796      2.00000
     99     -16.8691      2.00000
    100     -16.8607      2.00000
    101     -16.8429      2.00000
    102     -16.8416      2.00000
    103     -16.8313      2.00000
    104     -16.8226      2.00000
    105     -16.8110      2.00000
    106     -16.8062      2.00000
    107     -16.7869      2.00000
    108     -16.7721      2.00000
    109     -16.7629      2.00000
    110     -16.7541      2.00000
    111     -16.7468      2.00000
    112     -16.7414      2.00000
    113     -16.7253      2.00000
    114     -16.7181      2.00000
    115     -16.7127      2.00000
    116     -16.7094      2.00000
    117     -16.7025      2.00000
    118     -16.6842      2.00000
    119     -16.6680      2.00000
    120     -16.6401      2.00000
    121     -16.6390      2.00000
    122     -16.6262      2.00000
    123     -16.6127      2.00000
    124     -16.6033      2.00000
    125     -16.5951      2.00000
    126     -16.5861      2.00000
    127     -16.5822      2.00000
    128     -16.5693      2.00000
    129     -16.5510      2.00000
    130     -16.5490      2.00000
    131     -16.5377      2.00000
    132     -16.5090      2.00000
    133     -16.4810      2.00000
    134     -16.4624      2.00000
    135     -16.4452      2.00000
    136     -16.4107      2.00000
    137     -16.3968      2.00000
    138     -16.3772      2.00000
    139     -16.3514      2.00000
    140     -15.7732      2.00000
    141     -15.6930      2.00000
    142     -15.6665      2.00000
    143     -15.6222      2.00000
    144     -15.5642      2.00000
    145     -15.5128      2.00000
    146     -15.5039      2.00000
    147     -15.4800      2.00000
    148     -15.4541      2.00000
    149     -15.4380      2.00000
    150     -15.4080      2.00000
    151     -15.3763      2.00000
    152     -15.3564      2.00000
    153     -15.3446      2.00000
    154     -15.3381      2.00000
    155     -15.3311      2.00000
    156     -15.3177      2.00000
    157     -15.2914      2.00000
    158     -15.2629      2.00000
    159     -15.2526      2.00000
    160     -15.2317      2.00000
    161     -15.2220      2.00000
    162     -15.2092      2.00000
    163     -15.1944      2.00000
    164     -15.1908      2.00000
    165     -15.1881      2.00000
    166     -15.1609      2.00000
    167     -15.1490      2.00000
    168     -15.1445      2.00000
    169     -15.1316      2.00000
    170     -15.1201      2.00000
    171     -15.0938      2.00000
    172     -15.0824      2.00000
    173     -15.0670      2.00000
    174     -15.0585      2.00000
    175     -15.0545      2.00000
    176     -15.0516      2.00000
    177     -15.0167      2.00000
    178     -15.0103      2.00000
    179     -15.0051      2.00000
    180     -14.9770      2.00000
    181     -14.9651      2.00000
    182     -14.9461      2.00000
    183     -14.9323      2.00000
    184     -14.9247      2.00000
    185     -14.8980      2.00000
    186     -14.8956      2.00000
    187     -14.8798      2.00000
    188     -14.8624      2.00000
    189     -14.8406      2.00000
    190     -14.8368      2.00000
    191     -14.8030      2.00000
    192     -14.7771      2.00000
    193     -14.7698      2.00000
    194     -14.7432      2.00000
    195     -14.6489      2.00000
    196     -14.6181      2.00000
    197     -14.5271      2.00000
    198     -14.4714      2.00000
    199      -6.2622      2.00000
    200      -5.4045      2.00000
    201      -5.2874      2.00000
    202      -5.1943      2.00000
    203      -5.1334      2.00000
    204      -5.0514      2.00000
    205      -5.0052      2.00000
    206      -4.9961      2.00000
    207      -4.9550      2.00000
    208      -4.9248      2.00000
    209      -4.9004      2.00000
    210      -4.8148      2.00000
    211      -4.7950      2.00000
    212      -4.7802      2.00000
    213      -4.7075      2.00000
    214      -4.6875      2.00000
    215      -4.6634      2.00000
    216      -4.6122      2.00000
    217      -4.5453      2.00000
    218      -3.5511      2.00000
    219      -3.3792      2.00000
    220      -3.2996      2.00000
    221      -3.2663      2.00000
    222      -3.1704      2.00000
    223      -3.1474      2.00000
    224      -3.1191      2.00000
    225      -3.0989      2.00000
    226      -3.0693      2.00000
    227      -3.0461      2.00000
    228      -3.0356      2.00000
    229      -3.0072      2.00000
    230      -2.9781      2.00000
    231      -2.9740      2.00000
    232      -2.9422      2.00000
    233      -2.9325      2.00000
    234      -2.8824      2.00000
    235      -2.8562      2.00000
    236      -2.8222      2.00000
    237      -2.8077      2.00000
    238      -2.7718      2.00000
    239      -2.7649      2.00000
    240      -2.7539      2.00000
    241      -2.7450      2.00000
    242      -2.7336      2.00000
    243      -2.7247      2.00000
    244      -2.7000      2.00000
    245      -2.6872      2.00000
    246      -2.6746      2.00000
    247      -2.6494      2.00000
    248      -2.6398      2.00000
    249      -2.6205      2.00000
    250      -2.6016      2.00000
    251      -2.5917      2.00000
    252      -2.5782      2.00000
    253      -2.5514      2.00000
    254      -2.5350      2.00000
    255      -2.5259      2.00000
    256      -2.5112      2.00000
    257      -2.4876      2.00000
    258      -2.4519      2.00000
    259      -2.4353      2.00000
    260      -2.4243      2.00000
    261      -2.4021      2.00000
    262      -2.3875      2.00000
    263      -2.3594      2.00000
    264      -2.3550      2.00000
    265      -2.3311      2.00000
    266      -2.2884      2.00000
    267      -2.2754      2.00000
    268      -2.2387      2.00000
    269      -2.2180      2.00000
    270      -2.2132      2.00000
    271      -2.1780      2.00000
    272      -2.1447      2.00000
    273      -2.1256      2.00000
    274      -2.0932      2.00000
    275      -2.0581      2.00000
    276      -1.9485      2.00000
    277      -1.6345      2.00000
    278      -1.3904      2.00000
    279      -1.2092      2.00000
    280      -1.1046      2.00000
    281      -1.0541      2.00000
    282      -1.0044      2.00000
    283      -0.9904      2.00000
    284      -0.9475      2.00000
    285      -0.9221      2.00000
    286      -0.8595      2.00000
    287      -0.8531      2.00000
    288      -0.8151      2.00000
    289      -0.7985      2.00000
    290      -0.7724      2.00000
    291      -0.7542      2.00000
    292      -0.7367      2.00000
    293      -0.7297      2.00000
    294      -0.7028      2.00000
    295      -0.6928      2.00000
    296      -0.6781      2.00000
    297      -0.6496      2.00000
    298      -0.6435      2.00000
    299      -0.6253      2.00000
    300      -0.6075      2.00000
    301      -0.6046      2.00000
    302      -0.5770      2.00000
    303      -0.5565      2.00000
    304      -0.5381      2.00000
    305      -0.5127      2.00000
    306      -0.4934      2.00000
    307      -0.4679      2.00000
    308      -0.4567      2.00000
    309      -0.4444      2.00000
    310      -0.4414      2.00000
    311      -0.4014      2.00000
    312      -0.3903      2.00000
    313      -0.3663      2.00000
    314      -0.3500      2.00000
    315      -0.3442      2.00000
    316      -0.3289      2.00000
    317      -0.3176      2.00000
    318      -0.3108      2.00000
    319      -0.2953      2.00000
    320      -0.2830      2.00000
    321      -0.2659      2.00000
    322      -0.2475      2.00000
    323      -0.2321      2.00000
    324      -0.2213      2.00000
    325      -0.2191      2.00000
    326      -0.1966      2.00000
    327      -0.1778      2.00000
    328      -0.1642      2.00000
    329      -0.1415      2.00000
    330      -0.1322      2.00000
    331      -0.1215      2.00000
    332      -0.1037      2.00000
    333      -0.0832      2.00000
    334      -0.0719      2.00000
    335      -0.0425      2.00000
    336      -0.0198      2.00000
    337      -0.0090      2.00000
    338       0.0035      2.00000
    339       0.0396      2.00000
    340       0.0545      2.00000
    341       0.0595      2.00000
    342       0.0875      2.00000
    343       0.0973      2.00000
    344       0.1162      2.00000
    345       0.1481      2.00000
    346       0.1827      2.00000
    347       0.1879      2.00000
    348       0.2050      2.00000
    349       0.2174      2.00000
    350       0.2377      2.00000
    351       0.2462      2.00000
    352       0.2745      2.00000
    353       0.2998      2.00000
    354       0.3275      2.00000
    355       0.3328      2.00000
    356       0.3736      2.00000
    357       0.3964      2.00000
    358       0.4174      2.00000
    359       0.4396      2.00000
    360       0.4692      2.00000
    361       0.4851      2.00000
    362       0.5129      2.00000
    363       0.5356      2.00000
    364       0.5619      2.00000
    365       0.6291      2.00000
    366       0.6718      2.00000
    367       0.6935      2.00000
    368       0.7006      2.00000
    369       0.7149      2.00000
    370       0.7999      2.00000
    371       0.8468      2.00000
    372       0.8821      2.00000
    373       0.9162      2.00000
    374       0.9259      2.00000
    375       0.9574      2.00000
    376       1.0084      2.00000
    377       1.0429      2.00000
    378       1.0658      2.00000
    379       1.0777      2.00000
    380       1.0860      2.00000
    381       1.0943      2.00000
    382       1.1130      2.00000
    383       1.1221      2.00000
    384       1.1504      2.00000
    385       1.1936      2.00000
    386       1.2027      2.00000
    387       1.2208      2.00000
    388       1.2280      2.00000
    389       1.2415      2.00000
    390       1.2604      2.00000
    391       1.2689      2.00000
    392       1.2878      2.00000
    393       1.3061      2.00000
    394       1.3197      2.00000
    395       1.3292      2.00000
    396       1.3324      2.00000
    397       1.3426      2.00000
    398       1.3681      2.00000
    399       1.3868      2.00000
    400       1.4043      2.00000
    401       1.4051      2.00000
    402       1.4107      2.00000
    403       1.4337      2.00000
    404       1.4457      2.00000
    405       1.4690      2.00000
    406       1.4792      2.00000
    407       1.4840      2.00000
    408       1.4934      2.00000
    409       1.5084      2.00000
    410       1.5162      2.00000
    411       1.5609      2.00000
    412       1.5633      2.00000
    413       1.5812      2.00000
    414       1.5906      2.00000
    415       1.5989      2.00000
    416       1.6191      2.00000
    417       1.6334      2.00000
    418       1.6492      2.00000
    419       1.6814      2.00000
    420       1.7135      2.00000
    421       1.7142      2.00000
    422       1.7299      2.00000
    423       1.7506      2.00000
    424       1.7658      2.00000
    425       1.7810      2.00000
    426       1.8004      2.00000
    427       1.8266      2.00000
    428       1.8857      2.00000
    429       1.9230      2.00000
    430       1.9420      2.00000
    431       1.9956      2.00000
    432       2.0301      2.00000
    433       7.5504      0.00000
    434       7.9478      0.00000
    435       8.0398      0.00000
    436       8.0984      0.00000
    437       8.1345      0.00000
    438       8.1623      0.00000
    439       8.3299      0.00000
    440       8.3478      0.00000
    441       8.4018      0.00000
    442       8.4331      0.00000
    443       8.4909      0.00000
    444       8.5146      0.00000
    445       8.5402      0.00000
    446       8.5744      0.00000
    447       8.6328      0.00000
    448       8.6494      0.00000
    449       8.6525      0.00000
    450       8.6877      0.00000
    451       8.7409      0.00000
    452       8.7469      0.00000
    453       8.7634      0.00000
    454       8.8006      0.00000
    455       8.8214      0.00000
    456       8.8323      0.00000
    457       8.8512      0.00000
    458       8.8766      0.00000
    459       8.9064      0.00000
    460       8.9299      0.00000
    461       8.9510      0.00000
    462       8.9797      0.00000
    463       8.9854      0.00000
    464       9.0055      0.00000
    465       9.0228      0.00000
    466       9.0459      0.00000
    467       9.0590      0.00000
    468       9.0976      0.00000
    469       9.1011      0.00000
    470       9.1215      0.00000
    471       9.1474      0.00000
    472       9.1569      0.00000
    473       9.1734      0.00000
    474       9.1814      0.00000
    475       9.1996      0.00000
    476       9.2233      0.00000
    477       9.2274      0.00000
    478       9.2368      0.00000
    479       9.2656      0.00000
    480       9.2785      0.00000
    481       9.2967      0.00000
    482       9.2976      0.00000
    483       9.3079      0.00000
    484       9.3264      0.00000
    485       9.3338      0.00000
    486       9.3578      0.00000
    487       9.3708      0.00000
    488       9.3804      0.00000
    489       9.3975      0.00000
    490       9.4199      0.00000
    491       9.4254      0.00000
    492       9.4383      0.00000
    493       9.4547      0.00000
    494       9.4720      0.00000
    495       9.4843      0.00000
    496       9.5074      0.00000
    497       9.5289      0.00000
    498       9.5363      0.00000
    499       9.5508      0.00000
    500       9.5644      0.00000
    501       9.5700      0.00000
    502       9.5765      0.00000
    503       9.5897      0.00000
    504       9.6047      0.00000
    505       9.6160      0.00000
    506       9.6364      0.00000
    507       9.6610      0.00000
    508       9.6698      0.00000
    509       9.6720      0.00000
    510       9.6857      0.00000
    511       9.7017      0.00000
    512       9.7240      0.00000
    513       9.7295      0.00000
    514       9.7423      0.00000
    515       9.7495      0.00000
    516       9.7600      0.00000
    517       9.7812      0.00000
    518       9.7922      0.00000
    519       9.8177      0.00000
    520       9.8489      0.00000
    521       9.8533      0.00000
    522       9.8707      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.591  -0.053  -0.035  10.337   0.070
 -0.043   0.055   0.020  -0.053  -8.543  -0.026   0.070  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.148   0.047   0.036
  0.083  -0.105  -0.035  10.337   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.273   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.07: real time    0.07
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16960.95900-16746.17079-15824.44894    25.88781    12.85247     1.22235
  Hartree  5551.80108  5650.09980  6121.56255     9.37902    16.26143     5.16715
  E(xc)   -4053.95223 -4053.16301 -4048.92186     0.21486     0.09590     0.00336
  Local   -1868.29881 -2154.52931 -3507.11078   -25.25506   -34.35509    -8.49267
  n-local -2182.88905 -2181.47669 -2199.62488     0.88765     0.16403     0.37669
  augment  1164.27903  1162.61571  1166.09020    -0.79174     0.38590     0.08477
  Kinetic 15137.61179 15107.51078 15078.83005   -14.49328     4.75946     1.51650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.50370   -51.21003   -49.72018    -4.17075     0.16410    -0.12184
  in kB     -47.43046   -50.07691   -48.62002    -4.07846     0.16047    -0.11914
  external pressure =      -48.71 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.413E+01 0.101E+03   -.112E+03 0.535E+01 -.127E+03   0.175E+02 -.947E+01 0.268E+02   0.124E-03 0.119E-03 -.258E-03
   0.100E+03 0.382E+01 0.105E+03   -.119E+03 0.361E+01 -.132E+03   0.193E+02 -.743E+01 0.269E+02   -.680E-03 -.380E-03 0.308E-03
   0.105E+03 0.796E+01 0.906E+02   -.122E+03 0.179E+01 -.117E+03   0.170E+02 -.975E+01 0.263E+02   0.454E-03 -.925E-05 0.961E-03
   -.898E+02 0.219E+01 -.970E+02   0.106E+03 -.132E+02 0.124E+03   -.162E+02 0.110E+02 -.266E+02   0.437E-03 0.231E-03 0.779E-03
   -.108E+03 -.646E+01 -.110E+03   0.126E+03 -.237E+01 0.138E+03   -.174E+02 0.884E+01 -.283E+02   -.622E-03 -.130E-04 0.239E-04
   -.873E+02 -.141E+01 -.101E+03   0.104E+03 -.913E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.381E-04 0.333E-04 -.399E-03
   -.510E+02 0.789E+02 0.101E+03   0.516E+02 -.989E+02 -.127E+03   -.645E+00 0.199E+02 0.267E+02   0.176E-03 0.183E-03 -.155E-03
   -.636E+02 0.842E+02 0.102E+03   0.667E+02 -.105E+03 -.129E+03   -.306E+01 0.209E+02 0.268E+02   0.507E-03 0.133E-03 0.550E-03
   -.674E+02 0.903E+02 0.823E+02   0.674E+02 -.111E+03 -.107E+03   -.142E-01 0.207E+02 0.249E+02   -.500E-03 0.819E-04 0.100E-02
   0.446E+02 -.768E+02 -.910E+02   -.430E+02 0.963E+02 0.117E+03   -.166E+01 -.195E+02 -.261E+02   0.132E-03 0.190E-03 0.609E-03
   0.694E+02 -.917E+02 -.109E+03   -.721E+02 0.112E+03 0.136E+03   0.267E+01 -.207E+02 -.274E+02   0.125E-03 -.343E-03 -.332E-05
   0.454E+02 -.760E+02 -.100E+03   -.446E+02 0.957E+02 0.128E+03   -.787E+00 -.198E+02 -.274E+02   0.128E-03 0.159E-03 -.412E-03
   -.425E+02 -.834E+02 0.999E+02   0.594E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.669E-04 0.183E-03 -.230E-03
   -.423E+02 -.896E+02 0.101E+03   0.595E+02 0.101E+03 -.128E+03   -.172E+02 -.118E+02 0.269E+02   0.341E-03 0.669E-03 -.708E-04
   -.504E+02 -.930E+02 0.982E+02   0.679E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   -.780E-04 0.240E-03 0.108E-02
   0.432E+02 0.747E+02 -.102E+03   -.605E+02 -.830E+02 0.129E+03   0.174E+02 0.832E+01 -.268E+02   0.277E-03 0.391E-03 0.775E-03
   0.567E+02 0.818E+02 -.119E+03   -.726E+02 -.936E+02 0.144E+03   0.160E+02 0.117E+02 -.253E+02   0.846E-03 -.329E-03 -.207E-02
   0.420E+02 0.774E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.955E+01 -.274E+02   -.471E-04 -.220E-03 -.592E-03
   -.933E+02 -.381E+01 0.101E+03   0.111E+03 -.554E+01 -.128E+03   -.177E+02 0.935E+01 0.272E+02   0.770E-04 0.316E-03 0.103E-02
   -.924E+02 0.590E+01 0.973E+02   0.110E+03 -.155E+02 -.125E+03   -.178E+02 0.963E+01 0.280E+02   -.100E-02 -.533E-03 -.106E-02
   -.917E+02 -.144E+01 0.102E+03   0.109E+03 -.820E+01 -.128E+03   -.174E+02 0.964E+01 0.263E+02   0.118E-03 0.173E-03 -.454E-04
   0.875E+02 -.829E+00 -.101E+03   -.104E+03 0.115E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.170E-03 0.202E-03 0.533E-03
   0.857E+02 -.248E+01 -.927E+02   -.101E+03 0.141E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   0.557E-03 0.372E-03 -.542E-03
   0.878E+02 0.162E+01 -.989E+02   -.105E+03 0.884E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   -.102E-03 0.299E-03 0.374E-03
   0.523E+02 -.782E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.605E+00 -.200E+02 0.273E+02   0.408E-03 0.145E-03 0.552E-03
   0.535E+02 -.757E+02 0.937E+02   -.540E+02 0.952E+02 -.122E+03   0.507E+00 -.194E+02 0.284E+02   0.917E-03 -.737E-03 -.121E-02
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.965E+02 -.131E+03   0.122E+00 -.196E+02 0.266E+02   -.117E-03 -.489E-04 -.807E-04
   -.439E+02 0.751E+02 -.101E+03   0.426E+02 -.945E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   0.520E-04 0.223E-03 0.498E-03
   -.511E+02 0.773E+02 -.844E+02   0.491E+02 -.963E+02 0.111E+03   0.202E+01 0.191E+02 -.262E+02   -.783E-03 0.614E-03 -.806E-03
   -.460E+02 0.705E+02 -.989E+02   0.454E+02 -.899E+02 0.127E+03   0.551E+00 0.194E+02 -.284E+02   -.678E-04 0.140E-03 0.183E-03
   0.401E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.168E-03 0.110E-04 0.131E-02
   0.516E+02 0.584E+02 0.926E+02   -.692E+02 -.634E+02 -.121E+03   0.176E+02 0.508E+01 0.287E+02   0.105E-02 0.264E-02 -.219E-02
   0.430E+02 0.784E+02 0.106E+03   -.599E+02 -.881E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   0.133E-03 0.138E-03 -.115E-03
   -.429E+02 -.756E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.868E+01 -.271E+02   0.438E-04 0.116E-03 0.629E-03
   -.466E+02 -.662E+02 -.107E+03   0.633E+02 0.738E+02 0.133E+03   -.167E+02 -.760E+01 -.263E+02   0.313E-03 0.242E-02 -.858E-03
   -.402E+02 -.744E+02 -.980E+02   0.578E+02 0.825E+02 0.126E+03   -.175E+02 -.811E+01 -.283E+02   -.588E-04 -.729E-03 0.429E-03
   -.650E+02 -.237E+02 0.606E+00   0.908E+02 0.429E+02 -.546E+00   -.258E+02 -.191E+02 -.595E-01   0.257E-03 0.945E-04 0.105E-03
   -.667E+02 -.240E+02 0.207E+01   0.924E+02 0.441E+02 -.174E+01   -.257E+02 -.201E+02 -.334E+00   -.130E-04 0.940E-03 -.337E-03
   -.736E+02 -.202E+02 0.105E+02   0.997E+02 0.385E+02 -.110E+02   -.261E+02 -.183E+02 0.572E+00   0.138E-03 -.710E-04 0.613E-03
   0.666E+02 0.234E+02 0.185E+01   -.926E+02 -.421E+02 -.186E+01   0.260E+02 0.187E+02 0.422E-02   0.949E-04 0.246E-03 0.101E-02
   0.774E+02 0.175E+02 -.231E+01   -.101E+03 -.391E+02 0.208E+01   0.238E+02 0.216E+02 0.233E+00   -.438E-03 0.274E-03 -.685E-03
   0.618E+02 0.238E+02 -.563E+00   -.875E+02 -.429E+02 0.952E+00   0.257E+02 0.192E+02 -.389E+00   0.750E-04 0.436E-04 -.498E-03
   0.520E+02 -.414E+02 -.122E+01   -.815E+02 0.540E+02 0.134E+01   0.295E+02 -.127E+02 -.117E+00   0.309E-05 0.145E-03 0.166E-03
   0.529E+02 -.408E+02 0.182E+01   -.826E+02 0.535E+02 -.219E+01   0.297E+02 -.127E+02 0.371E+00   0.204E-03 0.925E-03 -.620E-03
   0.516E+02 -.418E+02 0.724E+00   -.807E+02 0.554E+02 0.454E-01   0.291E+02 -.136E+02 -.769E+00   -.710E-04 0.420E-03 0.870E-03
   -.513E+02 0.441E+02 0.726E+00   0.805E+02 -.569E+02 -.121E+01   -.292E+02 0.128E+02 0.482E+00   0.428E-04 0.120E-03 0.115E-02
   -.569E+02 0.232E+02 -.728E+01   0.873E+02 -.351E+02 0.721E+01   -.304E+02 0.118E+02 0.731E-01   0.685E-03 0.636E-03 -.104E-02
   -.518E+02 0.438E+02 0.161E+01   0.813E+02 -.565E+02 -.151E+01   -.295E+02 0.127E+02 -.986E-01   0.246E-04 0.521E-04 -.641E-03
   0.108E+02 0.666E+02 -.297E-01   -.703E+01 -.984E+02 0.128E+00   -.377E+01 0.319E+02 -.983E-01   0.129E-03 0.178E-03 0.825E-04
   -.339E+01 0.673E+02 -.649E+01   0.848E+01 -.996E+02 0.742E+01   -.509E+01 0.323E+02 -.929E+00   0.849E-04 0.692E-04 -.484E-03
   0.175E+02 0.700E+02 -.279E+01   -.143E+02 -.102E+03 0.371E+01   -.322E+01 0.317E+02 -.921E+00   -.766E-04 -.884E-04 0.790E-03
   -.958E+01 -.681E+02 -.142E+01   0.595E+01 0.100E+03 0.150E+01   0.363E+01 -.319E+02 -.850E-01   0.226E-03 0.400E-03 0.107E-02
   0.137E+02 -.562E+02 -.312E+01   -.208E+02 0.875E+02 0.286E+01   0.710E+01 -.313E+02 0.261E+00   -.322E-03 0.811E-04 -.511E-03
   -.960E+01 -.668E+02 0.315E+01   0.575E+01 0.986E+02 -.314E+01   0.386E+01 -.319E+02 -.635E-02   0.785E-05 0.498E-04 -.555E-03
   -.858E+02 0.132E+02 0.218E+01   0.114E+03 0.164E+01 -.283E+01   -.285E+02 -.148E+02 0.650E+00   0.478E-04 0.141E-03 0.386E-04
   -.795E+02 0.885E+01 0.164E+02   0.107E+03 0.672E+01 -.193E+02   -.277E+02 -.156E+02 0.296E+01   0.593E-04 0.208E-03 -.880E-03
   -.876E+02 0.135E+02 -.315E+01   0.116E+03 0.134E+01 0.330E+01   -.289E+02 -.148E+02 -.154E+00   -.104E-03 0.724E-04 0.563E-03
   0.843E+02 -.134E+02 0.249E+01   -.113E+03 -.144E+01 -.327E+01   0.285E+02 0.149E+02 0.789E+00   0.360E-03 0.463E-03 0.122E-02
   0.696E+02 0.766E+01 0.305E+01   -.961E+02 -.243E+02 -.365E+01   0.265E+02 0.167E+02 0.605E+00   -.505E-03 -.110E-03 0.231E-03
   0.853E+02 -.126E+02 0.660E+01   -.114E+03 -.224E+01 -.733E+01   0.283E+02 0.149E+02 0.731E+00   0.287E-04 0.931E-04 -.548E-03
   0.319E+02 -.811E+02 0.384E+01   -.589E+02 0.984E+02 -.470E+01   0.270E+02 -.173E+02 0.855E+00   0.269E-03 0.148E-04 0.259E-04
   0.402E+02 -.761E+02 0.768E+01   -.678E+02 0.927E+02 -.999E+01   0.276E+02 -.167E+02 0.231E+01   -.308E-04 0.359E-03 -.821E-03
   0.318E+02 -.850E+02 0.514E+01   -.591E+02 0.103E+03 -.587E+01   0.273E+02 -.177E+02 0.728E+00   0.262E-03 -.544E-04 0.375E-03
   -.349E+02 0.829E+02 0.194E+01   0.621E+02 -.100E+03 -.254E+01   -.272E+02 0.176E+02 0.594E+00   0.260E-03 -.816E-04 0.951E-03
   -.559E+02 0.550E+02 -.174E+02   0.841E+02 -.686E+02 0.189E+02   -.282E+02 0.136E+02 -.153E+01   0.262E-03 -.169E-03 0.347E-03
   -.317E+02 0.804E+02 0.292E+01   0.587E+02 -.977E+02 -.306E+01   -.270E+02 0.173E+02 0.139E+00   0.918E-04 -.212E-04 -.534E-03
   0.555E+02 0.674E+02 0.222E+01   -.569E+02 -.995E+02 -.302E+01   0.142E+01 0.321E+02 0.802E+00   -.533E-04 0.303E-03 0.706E-04
   0.575E+02 0.674E+02 0.107E+02   -.594E+02 -.994E+02 -.122E+02   0.192E+01 0.319E+02 0.152E+01   0.498E-03 0.171E-02 0.586E-04
   0.626E+02 0.680E+02 0.921E+01   -.648E+02 -.100E+03 -.105E+02   0.213E+01 0.321E+02 0.125E+01   -.113E-03 0.457E-03 0.766E-04
   -.546E+02 -.671E+02 0.351E+01   0.561E+02 0.991E+02 -.464E+01   -.145E+01 -.320E+02 0.113E+01   0.183E-03 0.180E-03 0.114E-02
   -.449E+02 -.643E+02 -.288E+02   0.457E+02 0.960E+02 0.347E+02   -.739E+00 -.317E+02 -.591E+01   0.367E-03 0.179E-03 0.908E-03
   -.533E+02 -.675E+02 0.175E+01   0.546E+02 0.995E+02 -.171E+01   -.136E+01 -.320E+02 -.370E-01   -.456E-04 0.550E-04 -.460E-03
   -.636E-01 0.144E+00 0.301E+02   0.388E-01 -.762E-02 -.630E+02   0.252E-01 -.136E+00 0.329E+02   0.745E-04 0.164E-03 0.332E-03
   -.167E+02 -.358E+02 0.278E+02   0.279E+02 0.604E+02 -.465E+02   -.111E+02 -.246E+02 0.187E+02   -.177E-02 -.345E-02 0.577E-02
   0.448E-01 0.204E+01 0.505E+02   -.432E+00 -.243E+01 -.829E+02   0.387E+00 0.391E+00 0.325E+02   -.821E-04 -.136E-03 0.124E-02
   0.165E-01 -.226E+01 0.233E+02   0.332E+00 0.319E+01 -.562E+02   -.347E+00 -.931E+00 0.329E+02   0.810E-04 0.698E-04 0.345E-03
   0.349E+02 0.793E+02 -.485E+02   -.467E+02 -.109E+03 0.646E+02   0.118E+02 0.296E+02 -.161E+02   -.155E-02 -.335E-02 -.462E-02
   0.333E-01 0.282E+00 0.303E+02   -.263E+00 -.496E+00 -.631E+02   0.230E+00 0.214E+00 0.328E+02   0.121E-04 0.612E-04 -.634E-03
   0.107E+03 0.457E+02 0.283E+01   -.105E+03 -.465E+02 -.282E+01   -.195E+01 0.808E+00 -.482E-02   -.207E-04 -.790E-05 -.666E-04
   0.112E+03 0.573E+02 0.118E+02   -.110E+03 -.568E+02 -.120E+02   -.255E+01 -.439E+00 0.188E+00   0.266E-03 0.113E-02 -.216E-03
   0.115E+03 0.359E+02 0.423E+02   -.113E+03 -.372E+02 -.407E+02   -.189E+01 0.128E+01 -.160E+01   0.307E-03 -.311E-04 0.200E-02
   -.105E+03 -.443E+02 -.366E+01   0.103E+03 0.451E+02 0.328E+01   0.190E+01 -.842E+00 0.372E+00   0.277E-04 -.102E-03 0.197E-02
   -.126E+03 -.670E+02 -.625E+01   0.123E+03 0.661E+02 0.718E+01   0.320E+01 0.951E+00 -.925E+00   0.185E-03 -.306E-03 -.179E-02
   -.107E+03 -.482E+02 0.112E+02   0.105E+03 0.490E+02 -.108E+02   0.201E+01 -.731E+00 -.451E+00   0.320E-04 -.488E-04 -.111E-02
   -.964E+02 0.703E+02 0.297E+01   0.961E+02 -.682E+02 -.297E+01   0.328E+00 -.210E+01 -.733E-04   -.390E-04 0.136E-03 -.802E-05
   -.100E+03 0.649E+02 0.975E+00   0.991E+02 -.629E+02 -.177E+01   0.981E+00 -.202E+01 0.793E+00   -.931E-03 -.573E-03 -.156E-03
   -.103E+03 0.723E+02 0.283E+02   0.103E+03 -.703E+02 -.273E+02   0.240E-01 -.201E+01 -.954E+00   -.235E-03 0.109E-03 0.109E-02
   0.935E+02 -.750E+02 -.340E+01   -.932E+02 0.728E+02 0.299E+01   -.279E+00 0.216E+01 0.408E+00   -.102E-03 0.318E-03 0.147E-02
   0.108E+03 -.438E+02 -.166E+02   -.106E+03 0.418E+02 0.166E+02   -.214E+01 0.197E+01 -.553E-01   0.615E-03 -.262E-03 -.118E-02
   0.928E+02 -.690E+02 0.119E+02   -.925E+02 0.670E+02 -.115E+02   -.345E+00 0.208E+01 -.447E+00   -.278E-04 0.179E-03 -.114E-02
   -.105E+02 -.118E+03 0.381E+01   0.887E+01 0.116E+03 -.380E+01   0.160E+01 0.132E+01 -.164E-01   0.115E-04 0.878E-04 0.111E-03
   0.146E+02 -.116E+03 -.597E+01   -.152E+02 0.114E+03 0.512E+01   0.541E+00 0.207E+01 0.858E+00   0.172E-03 -.925E-03 -.127E-03
   -.141E+02 -.124E+03 0.307E+02   0.123E+02 0.123E+03 -.300E+02   0.182E+01 0.120E+01 -.770E+00   -.556E-04 -.208E-03 0.114E-02
   0.106E+02 0.118E+03 -.580E+01   -.898E+01 -.116E+03 0.536E+01   -.166E+01 -.138E+01 0.438E+00   -.700E-04 0.813E-04 0.126E-02
   -.538E+02 0.106E+03 -.101E+02   0.528E+02 -.103E+03 0.105E+02   0.102E+01 -.255E+01 -.402E+00   -.102E-02 0.167E-03 -.106E-02
   0.119E+02 0.116E+03 0.119E+02   -.103E+02 -.114E+03 -.114E+02   -.160E+01 -.138E+01 -.488E+00   0.440E-04 0.459E-05 -.113E-02
   -.735E+01 0.301E+01 -.580E+02   0.742E+01 -.302E+01 0.577E+02   -.661E-01 0.155E-01 0.319E+00   0.368E-03 -.195E-03 0.106E-02
   0.257E+01 0.182E+02 -.442E+02   -.229E+01 -.182E+02 0.447E+02   -.289E+00 -.275E-01 -.502E+00   -.155E-03 0.416E-03 0.513E-03
   0.195E+00 0.231E+01 -.487E+02   -.152E+00 -.226E+01 0.490E+02   -.428E-01 -.488E-01 -.306E+00   0.262E-04 -.765E-04 -.979E-03
   0.112E+02 0.541E+01 0.439E+02   -.111E+02 -.520E+01 -.445E+02   -.137E+00 -.208E+00 0.615E+00   0.202E-03 0.256E-03 0.301E-03
   0.944E+01 -.129E+02 0.546E+02   -.967E+01 0.129E+02 -.539E+02   0.233E+00 0.661E-01 -.762E+00   0.172E-04 -.191E-04 0.187E-03
   0.950E+00 -.356E+00 0.551E+02   -.912E+00 0.338E+00 -.551E+02   -.375E-01 0.190E-01 -.939E-02   0.192E-04 -.124E-03 -.109E-02
   0.293E+01 -.539E+00 -.621E+02   -.286E+01 0.508E+00 0.618E+02   -.685E-01 0.332E-01 0.301E+00   0.373E-04 -.262E-03 0.135E-02
   0.657E+01 -.175E+02 -.583E+02   -.701E+01 0.173E+02 0.579E+02   0.445E+00 0.163E+00 0.377E+00   0.299E-03 0.212E-03 -.638E-03
   0.207E+01 0.370E+01 -.315E+02   -.196E+01 -.359E+01 0.326E+02   -.113E+00 -.113E+00 -.105E+01   -.752E-04 0.273E-04 -.268E-03
   -.531E+01 0.203E+01 0.437E+02   0.525E+01 -.202E+01 -.443E+02   0.664E-01 -.643E-02 0.531E+00   0.605E-04 -.202E-03 0.117E-02
   -.123E+02 -.110E+02 0.257E+02   0.120E+02 0.105E+02 -.269E+02   0.226E+00 0.535E+00 0.114E+01   0.223E-03 0.189E-04 -.968E-03
   0.290E+01 0.310E+01 0.735E+02   -.279E+01 -.303E+01 -.728E+02   -.107E+00 -.705E-01 -.657E+00   0.983E-04 -.171E-03 -.209E-03
   0.101E+02 0.413E+02 0.996E+00   -.111E+02 -.406E+02 -.883E+00   0.100E+01 -.760E+00 -.113E+00   0.796E-04 0.287E-03 0.901E-04
   0.710E+01 0.372E+02 0.553E+01   -.824E+01 -.368E+02 -.545E+01   0.115E+01 -.455E+00 -.880E-01   -.523E-04 0.243E-03 -.248E-03
   0.114E+02 0.433E+02 -.945E+00   -.124E+02 -.423E+02 0.144E+01   0.101E+01 -.959E+00 -.482E+00   -.246E-04 0.244E-03 0.614E-03
   -.868E+01 -.416E+02 0.164E+01   0.971E+01 0.408E+02 -.173E+01   -.102E+01 0.812E+00 0.955E-01   0.285E-03 0.592E-03 0.989E-03
   -.146E+02 -.309E+02 -.134E+01   0.164E+02 0.299E+02 0.136E+01   -.179E+01 0.996E+00 -.176E-01   -.752E-03 0.667E-04 -.293E-03
   -.864E+01 -.415E+02 0.333E+01   0.971E+01 0.407E+02 -.302E+01   -.106E+01 0.762E+00 -.288E+00   0.157E-04 0.172E-03 -.430E-03
   -.412E+02 -.131E+02 0.147E+01   0.410E+02 0.118E+02 -.137E+01   0.160E+00 0.131E+01 -.101E+00   0.115E-03 0.510E-04 0.117E-03
   -.440E+02 -.782E+01 0.564E+01   0.440E+02 0.690E+01 -.578E+01   0.774E-01 0.922E+00 0.128E+00   -.143E-03 0.633E-03 -.736E-04
   -.464E+02 -.175E+02 0.869E+00   0.458E+02 0.160E+02 -.233E+00   0.552E+00 0.145E+01 -.626E+00   -.787E-04 -.478E-05 0.421E-03
   0.422E+02 0.142E+02 0.341E+01   -.419E+02 -.129E+02 -.359E+01   -.329E+00 -.128E+01 0.169E+00   0.235E-03 0.220E-03 0.721E-03
   0.461E+02 -.104E+01 -.617E+01   -.461E+02 0.309E+01 0.596E+01   0.748E-01 -.205E+01 0.209E+00   0.236E-03 -.366E-03 -.393E-03
   0.402E+02 0.121E+02 0.302E+01   -.401E+02 -.108E+02 -.272E+01   -.130E+00 -.128E+01 -.283E+00   -.988E-05 0.282E-05 -.430E-03
   0.316E+02 -.287E+02 0.313E+00   -.304E+02 0.292E+02 -.196E+00   -.114E+01 -.500E+00 -.113E+00   0.856E-04 0.126E-03 0.129E-03
   0.257E+02 -.255E+02 -.990E+00   -.251E+02 0.262E+02 0.217E+00   -.602E+00 -.667E+00 0.753E+00   0.694E-03 0.162E-02 0.437E-04
   0.328E+02 -.288E+02 0.438E+01   -.317E+02 0.292E+02 -.375E+01   -.114E+01 -.398E+00 -.624E+00   0.123E-04 0.117E-04 0.563E-03
   -.310E+02 0.277E+02 -.438E+00   0.297E+02 -.282E+02 0.303E+00   0.122E+01 0.560E+00 0.134E+00   0.241E-03 0.699E-04 0.111E-02
   -.177E+02 0.175E+02 -.154E+02   0.175E+02 -.177E+02 0.137E+02   0.250E+00 0.227E+00 0.173E+01   0.140E-02 0.114E-02 -.180E-02
   -.307E+02 0.295E+02 0.301E+01   0.296E+02 -.300E+02 -.261E+01   0.115E+01 0.515E+00 -.379E+00   0.530E-04 -.500E-04 -.556E-03
   0.780E+00 0.912E+00 -.774E+02   -.863E+00 -.112E+01 0.852E+02   0.843E-01 0.209E+00 -.784E+01   -.583E-05 -.424E-04 -.172E-04
   -.107E+02 -.173E+02 -.350E+02   0.126E+02 0.221E+02 0.383E+02   -.194E+01 -.480E+01 -.337E+01   -.164E-03 -.521E-03 -.482E-03
   -.282E+00 -.277E+00 -.755E+02   0.327E+00 0.324E+00 0.833E+02   -.450E-01 -.465E-01 -.785E+01   0.199E-05 0.881E-05 -.118E-03
   0.119E-01 0.357E+00 -.751E+02   -.116E-01 -.389E+00 0.830E+02   0.185E-03 0.331E-01 -.786E+01   0.462E-05 0.882E-05 0.117E-03
   -.155E+01 -.710E+01 0.568E+02   0.186E+01 0.812E+01 -.640E+02   -.312E+00 -.105E+01 0.713E+01   -.156E-03 -.406E-03 0.299E-03
   -.595E+00 -.187E+00 -.713E+02   0.665E+00 0.243E+00 0.792E+02   -.700E-01 -.545E-01 -.787E+01   -.128E-05 -.308E-05 0.462E-04
   0.194E+02 0.406E+02 -.414E+02   -.221E+02 -.466E+02 0.457E+02   0.264E+01 0.591E+01 -.435E+01   -.300E-03 -.693E-03 0.522E-03
 -----------------------------------------------------------------------------------------------
   -.132E+01 -.247E+01 -.995E+02   -.242E-12 0.142E-13 0.512E-12   0.132E+01 0.246E+01 0.995E+02   0.509E-02 0.118E-01 0.863E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84449      0.67974      0.43204        -0.001726      0.002661     -0.003315
      2.73335      0.59822      7.40241        -0.004529     -0.000769      0.005008
      2.89798      0.69459     14.24445        -0.004627      0.003275     -0.006502
      1.86678      7.53586      6.39201         0.000611      0.004753     -0.000828
      2.00109      7.57965     13.29161        -0.000867      0.002451      0.000244
      1.87148      7.54812     20.21873        -0.004351      0.003163     -0.007648
      7.54640      2.10782      0.43604         0.000320     -0.002979     -0.003885
      7.60990      2.08515      7.37535         0.002834      0.003842      0.011409
      7.48713      2.11500     14.26607        -0.000076     -0.006509     -0.007588
     -2.65974      6.11628      6.37080         0.000476      0.004838      0.005052
     -2.84812      6.21968     13.26453        -0.001652     -0.001267     -0.001859
     -2.70499      6.12975     20.21288         0.000165     -0.004142     -0.007730
      3.94342      5.46854      0.43922         0.002820      0.001964     -0.003552
      3.96707      5.54634      7.38517         0.000646      0.000016      0.006460
      3.95469      5.46204     14.28146         0.005278      0.005546     -0.005410
      0.82273      2.87279      6.41287         0.001825     -0.000194      0.003199
      0.77594      2.45390     13.09654        -0.001448     -0.011139     -0.002614
      0.82348      2.84058     20.20188         0.005030      0.001581     -0.010294
      1.94130      7.59118      3.89320        -0.001548      0.003372      0.003388
      2.00835      7.56893     10.80016        -0.008682     -0.002196     -0.000094
      1.94422      7.58484     17.71999         0.003671      0.000062     -0.005070
      2.90332      0.72089      2.93374        -0.001113      0.003306      0.003829
      2.96460      0.74607      9.88546        -0.003227      0.004977      0.008863
      2.87932      0.72019     16.75028        -0.000838      0.003069     -0.001153
     -2.75129      6.14381      3.87483         0.002135     -0.000112      0.002171
     -2.76357      6.14315     10.78085         0.007384     -0.005498      0.001300
     -2.74984      6.13820     17.71048        -0.001411      0.003800     -0.006379
      7.46680      2.14699      2.93623        -0.000625     -0.001854      0.003792
      7.36883      2.22024      9.85513        -0.003055     -0.003308      0.012675
      7.48136      2.17970     16.76405        -0.001235      0.001378     -0.002811
      0.82656      2.76760      3.90766         0.001144     -0.000953      0.002718
      0.84986      2.98212     10.67058         0.008688      0.008957      0.002152
      0.82543      2.82618     17.69702        -0.003011     -0.002589     -0.009492
      3.95221      5.38266      2.94040         0.001703     -0.000006      0.000807
      3.94191      5.42256      9.88897         0.006997      0.010260      0.009629
      3.94136      5.33124     16.77855         0.001492     -0.004219      0.001096
     -0.84259      4.01862      1.68357        -0.005356     -0.004904      0.000491
     -0.89246      4.06811      8.59933        -0.010485     -0.004456      0.002454
     -0.82423      4.00677     15.45141        -0.002786     -0.004477     -0.001404
      5.61862      4.25425      5.13627         0.000243      0.001324      0.000267
      5.69373      4.17683     12.04993        -0.007411     -0.004577     -0.000878
      5.62486      4.24158     18.96871        -0.002660     -0.002208     -0.000619
      1.70873      5.51762      1.68950         0.006196     -0.001490      0.000610
      1.71798      5.55377      8.60865         0.012978     -0.001384      0.000050
      1.71191      5.54495     15.51671         0.009607     -0.001832      0.001009
      3.05845      2.72321      5.15337         0.006874     -0.002857      0.001513
      3.06385      2.69013     11.99704         0.012784     -0.001585     -0.000595
      3.06325      2.74310     18.94862         0.002646     -0.000622     -0.001663
     -0.85980      6.98877      1.68150        -0.000622      0.009277      0.000344
     -0.84973      6.97924      8.63696        -0.001925      0.012498      0.001246
     -0.86470      6.99336     15.51389        -0.003274      0.011508      0.001053
      5.64826      1.28172      5.14790        -0.000651      0.009868      0.001298
      5.65857      1.25345     12.03787        -0.002044      0.010023      0.000025
      5.63930      1.27900     18.95525        -0.000818      0.005618     -0.001087
      5.02716      1.02797      1.64314         0.003285      0.004164     -0.000068
      4.99596      1.03397      8.47334        -0.001660      0.004794     -0.001629
      5.04045      1.02911     15.50225         0.002462      0.003719     -0.000984
     -0.25132      7.24535      5.09654         0.001658      0.003737      0.002641
     -0.14523      7.18796     12.04167        -0.002105      0.005476      0.005105
     -0.24694      7.23841     18.91444         0.001451      0.002359     -0.001721
      6.14906      3.83161      1.63411        -0.002458      0.001029     -0.000352
      6.11960      3.84221      8.45317        -0.005435      0.002249     -0.000747
      6.15159      3.86670     15.46151        -0.004148      0.002476     -0.002648
     -1.36888      4.41144      5.08575        -0.002317      0.002251      0.001847
     -1.35086      4.54086     12.11448        -0.004295     -0.004189      0.005043
     -1.36924      4.43112     18.94012        -0.001917      0.000781     -0.001193
      3.15201      3.39749      1.64062         0.001123     -0.004222     -0.000071
      3.16102      3.43822      8.54073         0.003526     -0.002082      0.003220
      3.10358      3.39115     15.42150        -0.001058     -0.007955     -0.004802
      1.62178      4.84961      5.10002         0.001225     -0.006335      0.001433
      1.60438      4.75377     12.26714         0.003135     -0.001512      0.007505
      1.61570      4.86232     18.94284         0.000307     -0.003236     -0.000832
      4.77607      8.26535      1.91198         0.000481      0.001023     -0.001353
      4.73652      8.22525      9.07790         0.004812      0.013257      0.008718
      4.76712      8.26538     15.85500        -0.000201     -0.000046      0.000237
      4.77676      8.25397      5.36813         0.001460      0.001466     -0.003053
      0.08519      0.25241     11.86794        -0.005151     -0.011085     -0.007882
      4.77653      8.26438     19.16311         0.000072      0.000078      0.001022
      1.19323      2.06406      1.66199        -0.000765      0.001886      0.000203
      1.18434      2.03698      8.55903        -0.001847      0.001648      0.000735
      1.17191      2.02174     15.52261        -0.002062      0.000106     -0.001844
      3.57546      6.19216      5.10185        -0.001053      0.001565     -0.000399
      3.55941      6.12098     12.11939        -0.000652      0.005101      0.001880
      3.57408      6.19031     18.96636        -0.000995      0.000244      0.001995
      2.38458      8.26784      1.66229         0.000058     -0.000616      0.000423
      7.10645      0.02122      8.53141        -0.003588      0.000196      0.001399
      7.18795      0.01061     15.54475        -0.000690     -0.001499      0.001732
     -2.38888      8.26479      5.09189         0.000769      0.000014     -0.001130
     -2.16116      8.24483     12.04850        -0.005247     -0.002071      0.000076
     -2.37771      8.26755     18.95990         0.000370     -0.000318      0.002030
      5.96850      6.19409      1.65766         0.001405      0.000711      0.000253
     -3.46273      6.18632      8.51038         0.010375     -0.000975     -0.000116
      5.94189      6.22313     15.53658         0.001089      0.000576      0.001288
      8.35623      2.05145      5.09524         0.000672      0.001262      0.000270
      7.97376      2.27818     12.04629         0.004524     -0.003787      0.000442
      8.35334      2.06995     18.96262         0.000629      0.000777      0.001718
      0.01077      5.51366      6.83443         0.002576      0.000649      0.000200
      0.01043      5.57858     13.85091        -0.000704      0.001601      0.002394
      0.00181      5.51935     20.69382         0.000284      0.000902      0.001826
      4.75663      2.77949      6.78659         0.000106      0.004063     -0.002185
      4.74265      2.73366     13.78877         0.000140      0.000205     -0.000455
      4.77167      2.74819     20.66584         0.000136      0.000679      0.000878
      4.77800      2.75194      3.38208         0.001011      0.001565     -0.000494
      4.75477      2.74651     10.25270         0.000761     -0.000358     -0.000216
      4.77562      2.78052     17.25696        -0.000056      0.001283      0.001600
     -0.00401      5.51141      3.36887         0.000486      0.001404     -0.000034
      0.04787      5.44124     10.29998         0.001211      0.001855      0.000843
     -0.00313      5.49344     17.24283         0.000374      0.000009      0.000991
      3.67434      0.24694      1.67212         0.003619     -0.013946      0.000405
      3.66053      0.23197      8.59246         0.002078     -0.015330     -0.010207
      3.68530      0.25485     15.51525         0.001824     -0.017788      0.009224
      1.10389      8.02146      5.12643         0.005774     -0.010940      0.001329
      1.18892      8.00288     12.04133        -0.007307     -0.013808      0.000965
      1.10559      8.02048     18.95494         0.000694     -0.008000      0.015429
      7.50041      3.04806      1.67176         0.010964      0.012457      0.001609
      7.47516      3.07589      8.55975         0.020865      0.007729     -0.018846
      7.49049      3.06823     15.49845         0.010556      0.004743      0.011044
     -2.71131      5.20739      5.11037         0.005377     -0.002767     -0.008160
     -2.74385      5.26120     12.05205         0.014224      0.004791     -0.000178
     -2.72134      5.21423     18.96127         0.006133      0.003289      0.016807
      3.15438      4.95947      1.67691        -0.010149      0.007301      0.004771
      3.16608      5.00126      8.59610        -0.016365      0.016908     -0.019700
      3.14215      4.94995     15.50822        -0.016623      0.012220      0.009415
      1.61331      3.28730      5.13925        -0.007344      0.011851      0.000177
      1.60778      3.21790     12.00031        -0.011525      0.010169     -0.015080
      1.61669      3.29941     18.95123        -0.003842      0.004628      0.019655
      4.76634      8.22789      6.34563         0.000839      0.000385      0.000443
      0.40948      1.07781     12.39050        -0.003733     -0.014385     -0.023996
     -4.76973      8.27032     20.14197         0.000225      0.000544     -0.001558
      4.77617      8.26119      2.89019         0.000423      0.000789      0.002746
      0.13971      0.42508     10.87752        -0.012022     -0.029569     -0.023199
     -4.77586      8.27264     16.83456         0.000184      0.000684      0.002501
      4.40600      7.48070      9.62339        -0.020933     -0.054093     -0.003010
 -----------------------------------------------------------------------------------
    total drift:                                0.003809      0.002426     -0.003400


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69114329 eV

  energy  without entropy=     -941.69114329  energy(sigma->0) =     -941.69114329
 
 d Force = 0.2305987E-02[ 0.216E-02, 0.245E-02]  d Energy = 0.2327114E-02-0.211E-04
 d Force = 0.1786588E+00[ 0.180E+00, 0.178E+00]  d Ewald  = 0.1787239E+00-0.651E-04


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.50370     -4.17075     -0.12184
     -4.17075    -51.21003      0.16410
     -0.12184      0.16410    -49.72018
  FORCES: max atom, RMS     0.058081    0.011431
  FORCE total and by dimension    0.131824    0.054093
  Stress total and by dimension   86.498822   51.210030
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.838E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9743
 eigenvalue spectrum of G is  3.2409  0.7078


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


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

 real space projection operators:
  total allocation   :      61452.14 KBytes
  max/ min on nodes  :       5759.40       4789.73

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.90: real time   12.00


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.57: real time    1.58
       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    1.68: real time    1.69

 eigenvalue-minimisations  :  4428
 total energy-change (2. order) :-0.2910030E-03  (-0.2831405E-02)
 number of electron     864.0000047 magnetization 
 augmentation part      122.8833673 magnetization 

 Broyden mixing:
  rms(total) = 0.60317E-02    rms(broyden)= 0.60195E-02
  rms(prec ) = 0.61046E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.28576104
  -Hartree energ DENC   =    -17323.32851447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96482497
  PAW double counting   =    101788.00809482  -101784.52463709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.59384154
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69143388 eV

  energy without entropy =     -941.69143388  energy(sigma->0) =     -941.69143388


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) :-0.6603442E-04  (-0.7755144E-04)
 number of electron     864.0000047 magnetization 
 augmentation part      122.8833533 magnetization 

 Broyden mixing:
  rms(total) = 0.21856E-02    rms(broyden)= 0.21809E-02
  rms(prec ) = 0.23156E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0948
  1.0948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.28576104
  -Hartree energ DENC   =    -17323.31493379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96392718
  PAW double counting   =    101787.17937013  -101783.69570142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.60680145
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69149991 eV

  energy without entropy =     -941.69149991  energy(sigma->0) =     -941.69149991


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.20

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) : 0.1072789E-04  (-0.2820949E-05)
 number of electron     864.0000047 magnetization 
 augmentation part      122.8833703 magnetization 

 Broyden mixing:
  rms(total) = 0.11902E-02    rms(broyden)= 0.11894E-02
  rms(prec ) = 0.12750E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5528
  0.9923  2.1133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.28576104
  -Hartree energ DENC   =    -17323.30690051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96357829
  PAW double counting   =    101786.77439004  -101783.29055739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61463906
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69148919 eV

  energy without entropy =     -941.69148919  energy(sigma->0) =     -941.69148919


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.67: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    1.09

 eigenvalue-minimisations  :  3757
 total energy-change (2. order) : 0.2828077E-05  (-0.1722591E-05)
 number of electron     864.0000047 magnetization 
 augmentation part      122.8833832 magnetization 

 Broyden mixing:
  rms(total) = 0.32040E-03    rms(broyden)= 0.31972E-03
  rms(prec ) = 0.35684E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4488
  2.1842  1.0811  1.0811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.28576104
  -Hartree energ DENC   =    -17323.30299921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96359594
  PAW double counting   =    101786.24968000  -101782.76581796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61858457
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69148636 eV

  energy without entropy =     -941.69148636  energy(sigma->0) =     -941.69148636


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.50: real time    0.51
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.87: real time    0.87

 eigenvalue-minimisations  :  2710
 total energy-change (2. order) : 0.3453752E-06  (-0.1976138E-06)
 number of electron     864.0000047 magnetization 
 augmentation part      122.8833832 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.28576104
  -Hartree energ DENC   =    -17323.30284137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96363016
  PAW double counting   =    101786.15596193  -101782.67211734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61875882
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69148601 eV

  energy without entropy =     -941.69148601  energy(sigma->0) =     -941.69148601


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




 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 -71.2478       2 -71.6182       3 -71.5878       4 -71.3742       5 -71.8017
       6 -71.2427       7 -71.2382       8 -71.6115       9 -71.6153      10 -71.4059
      11 -71.7603      12 -71.2561      13 -71.2499      14 -71.5174      15 -71.5973
      16 -71.3717      17 -72.1077      18 -71.2432      19 -71.3309      20 -71.8112
      21 -71.3088      22 -71.2321      23 -71.6400      24 -71.4569      25 -71.3404
      26 -71.7319      27 -71.3186      28 -71.2250      29 -71.6985      30 -71.4371
      31 -71.3316      32 -71.7676      33 -71.3255      34 -71.2337      35 -71.6997
      36 -71.4535      37 -71.4638      38 -71.8094      39 -71.7834      40 -71.6048
      41 -72.0557      42 -71.5195      43 -71.4687      44 -71.7546      45 -71.7498
      46 -71.6100      47 -71.9871      48 -71.5174      49 -71.4672      50 -71.8073
      51 -71.7794      52 -71.5842      53 -72.1193      54 -71.5043      55 -71.4431
      56 -71.8526      57 -71.7157      58 -71.5579      59 -72.1357      60 -71.4889
      61 -71.4397      62 -71.8126      63 -71.7011      64 -71.5536      65 -72.0693
      66 -71.4987      67 -71.4480      68 -71.7697      69 -71.7411      70 -71.5694
      71 -72.0688      72 -71.4944      73 -70.9203      74 -71.4960      75 -71.0951
      76 -71.0741      77 -73.5205      78 -70.9753      79 -44.3418      80 -44.8894
      81 -44.6892      82 -44.4481      83 -45.2683      84 -44.3775      85 -44.3146
      86 -44.7360      87 -44.5293      88 -44.4575      89 -44.9531      90 -44.3799
      91 -44.3166      92 -44.8021      93 -44.5376      94 -44.4422      95 -45.0876
      96 -44.3695      97 -44.8623      98 -44.9222      99 -44.6439     100 -44.7145
     101 -45.0378     102 -44.5675     103 -44.7059     104 -45.0852     105 -44.8066
     106 -44.6099     107 -45.0425     108 -44.7294     109 -86.2822     110 -86.6592
     111 -86.5609     112 -86.3951     113 -86.8880     114 -86.3225     115 -86.2785
     116 -86.6578     117 -86.5656     118 -86.4101     119 -86.8280     120 -86.3326
     121 -86.2851     122 -86.6294     123 -86.5677     124 -86.4082     125 -86.9215
     126 -86.3319     127 -35.8239     128 -36.6248     129 -35.6924     130 -35.6493
     131 -36.6717     132 -35.7246     133 -36.3076
 
 
 
 E-fermi :   2.2704     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3827      2.00000
      2     -36.2323      2.00000
      3     -36.1958      2.00000
      4     -36.1577      2.00000
      5     -36.1532      2.00000
      6     -36.0934      2.00000
      7     -36.0543      2.00000
      8     -36.0038      2.00000
      9     -35.9703      2.00000
     10     -35.9259      2.00000
     11     -35.9167      2.00000
     12     -35.8634      2.00000
     13     -35.8475      2.00000
     14     -35.8467      2.00000
     15     -35.8136      2.00000
     16     -35.8091      2.00000
     17     -35.7575      2.00000
     18     -35.7272      2.00000
     19     -35.6867      2.00000
     20     -35.6638      2.00000
     21     -35.6558      2.00000
     22     -35.5814      2.00000
     23     -35.5722      2.00000
     24     -35.5662      2.00000
     25     -35.5048      2.00000
     26     -35.5018      2.00000
     27     -35.4942      2.00000
     28     -35.4648      2.00000
     29     -35.4420      2.00000
     30     -35.4391      2.00000
     31     -18.6354      2.00000
     32     -18.5950      2.00000
     33     -18.5533      2.00000
     34     -18.3978      2.00000
     35     -18.3528      2.00000
     36     -18.3036      2.00000
     37     -18.2766      2.00000
     38     -18.2595      2.00000
     39     -18.2384      2.00000
     40     -18.1991      2.00000
     41     -18.1293      2.00000
     42     -18.0793      2.00000
     43     -18.0693      2.00000
     44     -18.0685      2.00000
     45     -18.0132      2.00000
     46     -18.0059      2.00000
     47     -17.9782      2.00000
     48     -17.8966      2.00000
     49     -17.8941      2.00000
     50     -17.6764      2.00000
     51     -17.5735      2.00000
     52     -17.5247      2.00000
     53     -17.5196      2.00000
     54     -17.4741      2.00000
     55     -17.4345      2.00000
     56     -17.4177      2.00000
     57     -17.3934      2.00000
     58     -17.3569      2.00000
     59     -17.3424      2.00000
     60     -17.3217      2.00000
     61     -17.3012      2.00000
     62     -17.2883      2.00000
     63     -17.2846      2.00000
     64     -17.2605      2.00000
     65     -17.2407      2.00000
     66     -17.2270      2.00000
     67     -17.1968      2.00000
     68     -17.1793      2.00000
     69     -17.1676      2.00000
     70     -17.1595      2.00000
     71     -17.1510      2.00000
     72     -17.1399      2.00000
     73     -17.1311      2.00000
     74     -17.1267      2.00000
     75     -17.1022      2.00000
     76     -17.0957      2.00000
     77     -17.0887      2.00000
     78     -17.0732      2.00000
     79     -17.0587      2.00000
     80     -17.0546      2.00000
     81     -17.0506      2.00000
     82     -17.0368      2.00000
     83     -17.0243      2.00000
     84     -17.0056      2.00000
     85     -16.9969      2.00000
     86     -16.9883      2.00000
     87     -16.9802      2.00000
     88     -16.9686      2.00000
     89     -16.9611      2.00000
     90     -16.9580      2.00000
     91     -16.9516      2.00000
     92     -16.9470      2.00000
     93     -16.9403      2.00000
     94     -16.9221      2.00000
     95     -16.9043      2.00000
     96     -16.8990      2.00000
     97     -16.8800      2.00000
     98     -16.8743      2.00000
     99     -16.8696      2.00000
    100     -16.8576      2.00000
    101     -16.8422      2.00000
    102     -16.8382      2.00000
    103     -16.8249      2.00000
    104     -16.8230      2.00000
    105     -16.8150      2.00000
    106     -16.8057      2.00000
    107     -16.7946      2.00000
    108     -16.7832      2.00000
    109     -16.7776      2.00000
    110     -16.7576      2.00000
    111     -16.7492      2.00000
    112     -16.7379      2.00000
    113     -16.7133      2.00000
    114     -16.7100      2.00000
    115     -16.7070      2.00000
    116     -16.7038      2.00000
    117     -16.6896      2.00000
    118     -16.6876      2.00000
    119     -16.6733      2.00000
    120     -16.6614      2.00000
    121     -16.6468      2.00000
    122     -16.6342      2.00000
    123     -16.6081      2.00000
    124     -16.6041      2.00000
    125     -16.6013      2.00000
    126     -16.5862      2.00000
    127     -16.5752      2.00000
    128     -16.5721      2.00000
    129     -16.5538      2.00000
    130     -16.5525      2.00000
    131     -16.5404      2.00000
    132     -16.4945      2.00000
    133     -16.4928      2.00000
    134     -16.4640      2.00000
    135     -16.4307      2.00000
    136     -16.4297      2.00000
    137     -16.4104      2.00000
    138     -16.3616      2.00000
    139     -16.3541      2.00000
    140     -15.7621      2.00000
    141     -15.6961      2.00000
    142     -15.6838      2.00000
    143     -15.6567      2.00000
    144     -15.5657      2.00000
    145     -15.5162      2.00000
    146     -15.4688      2.00000
    147     -15.4617      2.00000
    148     -15.4471      2.00000
    149     -15.4342      2.00000
    150     -15.4014      2.00000
    151     -15.3799      2.00000
    152     -15.3552      2.00000
    153     -15.3489      2.00000
    154     -15.3450      2.00000
    155     -15.3279      2.00000
    156     -15.3236      2.00000
    157     -15.2901      2.00000
    158     -15.2638      2.00000
    159     -15.2607      2.00000
    160     -15.2307      2.00000
    161     -15.2064      2.00000
    162     -15.1933      2.00000
    163     -15.1871      2.00000
    164     -15.1800      2.00000
    165     -15.1785      2.00000
    166     -15.1669      2.00000
    167     -15.1464      2.00000
    168     -15.1356      2.00000
    169     -15.1285      2.00000
    170     -15.1214      2.00000
    171     -15.1016      2.00000
    172     -15.0975      2.00000
    173     -15.0738      2.00000
    174     -15.0699      2.00000
    175     -15.0686      2.00000
    176     -15.0144      2.00000
    177     -15.0007      2.00000
    178     -14.9991      2.00000
    179     -14.9776      2.00000
    180     -14.9710      2.00000
    181     -14.9685      2.00000
    182     -14.9407      2.00000
    183     -14.9382      2.00000
    184     -14.9338      2.00000
    185     -14.9298      2.00000
    186     -14.9024      2.00000
    187     -14.8742      2.00000
    188     -14.8689      2.00000
    189     -14.8416      2.00000
    190     -14.8381      2.00000
    191     -14.8358      2.00000
    192     -14.7734      2.00000
    193     -14.7690      2.00000
    194     -14.7548      2.00000
    195     -14.6618      2.00000
    196     -14.6297      2.00000
    197     -14.5384      2.00000
    198     -14.4683      2.00000
    199      -6.2584      2.00000
    200      -5.4965      2.00000
    201      -5.2232      2.00000
    202      -5.1799      2.00000
    203      -5.1752      2.00000
    204      -5.1088      2.00000
    205      -5.0060      2.00000
    206      -4.9853      2.00000
    207      -4.9536      2.00000
    208      -4.9121      2.00000
    209      -4.9043      2.00000
    210      -4.8247      2.00000
    211      -4.7679      2.00000
    212      -4.7560      2.00000
    213      -4.6791      2.00000
    214      -4.6719      2.00000
    215      -4.6552      2.00000
    216      -4.6018      2.00000
    217      -4.6001      2.00000
    218      -3.3832      2.00000
    219      -3.3207      2.00000
    220      -3.3094      2.00000
    221      -3.2076      2.00000
    222      -3.1585      2.00000
    223      -3.0993      2.00000
    224      -3.0814      2.00000
    225      -3.0673      2.00000
    226      -3.0553      2.00000
    227      -2.9838      2.00000
    228      -2.9673      2.00000
    229      -2.9616      2.00000
    230      -2.9311      2.00000
    231      -2.9177      2.00000
    232      -2.9088      2.00000
    233      -2.8702      2.00000
    234      -2.8584      2.00000
    235      -2.8539      2.00000
    236      -2.8306      2.00000
    237      -2.8203      2.00000
    238      -2.7986      2.00000
    239      -2.7857      2.00000
    240      -2.7719      2.00000
    241      -2.7626      2.00000
    242      -2.7451      2.00000
    243      -2.7292      2.00000
    244      -2.7066      2.00000
    245      -2.6782      2.00000
    246      -2.6632      2.00000
    247      -2.6419      2.00000
    248      -2.6404      2.00000
    249      -2.6293      2.00000
    250      -2.6093      2.00000
    251      -2.6044      2.00000
    252      -2.5870      2.00000
    253      -2.5501      2.00000
    254      -2.5396      2.00000
    255      -2.5229      2.00000
    256      -2.5129      2.00000
    257      -2.4973      2.00000
    258      -2.4808      2.00000
    259      -2.4595      2.00000
    260      -2.4544      2.00000
    261      -2.3982      2.00000
    262      -2.3854      2.00000
    263      -2.3772      2.00000
    264      -2.3567      2.00000
    265      -2.3520      2.00000
    266      -2.3389      2.00000
    267      -2.3078      2.00000
    268      -2.2958      2.00000
    269      -2.2888      2.00000
    270      -2.2063      2.00000
    271      -2.2024      2.00000
    272      -2.1981      2.00000
    273      -2.1776      2.00000
    274      -2.1737      2.00000
    275      -2.1665      2.00000
    276      -1.9472      2.00000
    277      -1.6414      2.00000
    278      -1.3356      2.00000
    279      -1.3011      2.00000
    280      -1.2539      2.00000
    281      -1.0826      2.00000
    282      -1.0638      2.00000
    283      -1.0167      2.00000
    284      -0.9757      2.00000
    285      -0.9225      2.00000
    286      -0.9110      2.00000
    287      -0.8814      2.00000
    288      -0.8656      2.00000
    289      -0.8494      2.00000
    290      -0.8260      2.00000
    291      -0.7580      2.00000
    292      -0.7535      2.00000
    293      -0.7182      2.00000
    294      -0.7134      2.00000
    295      -0.6860      2.00000
    296      -0.6554      2.00000
    297      -0.6391      2.00000
    298      -0.6244      2.00000
    299      -0.6077      2.00000
    300      -0.5899      2.00000
    301      -0.5768      2.00000
    302      -0.5630      2.00000
    303      -0.5536      2.00000
    304      -0.5362      2.00000
    305      -0.5182      2.00000
    306      -0.5001      2.00000
    307      -0.4499      2.00000
    308      -0.4366      2.00000
    309      -0.4155      2.00000
    310      -0.4114      2.00000
    311      -0.4053      2.00000
    312      -0.3929      2.00000
    313      -0.3855      2.00000
    314      -0.3794      2.00000
    315      -0.3705      2.00000
    316      -0.3579      2.00000
    317      -0.3161      2.00000
    318      -0.3094      2.00000
    319      -0.2933      2.00000
    320      -0.2844      2.00000
    321      -0.2640      2.00000
    322      -0.2578      2.00000
    323      -0.2335      2.00000
    324      -0.2296      2.00000
    325      -0.1914      2.00000
    326      -0.1833      2.00000
    327      -0.1339      2.00000
    328      -0.1302      2.00000
    329      -0.1196      2.00000
    330      -0.1132      2.00000
    331      -0.1021      2.00000
    332      -0.0976      2.00000
    333      -0.0795      2.00000
    334      -0.0688      2.00000
    335      -0.0356      2.00000
    336      -0.0090      2.00000
    337      -0.0022      2.00000
    338       0.0164      2.00000
    339       0.0661      2.00000
    340       0.0763      2.00000
    341       0.0993      2.00000
    342       0.1445      2.00000
    343       0.1497      2.00000
    344       0.1553      2.00000
    345       0.1758      2.00000
    346       0.2077      2.00000
    347       0.2210      2.00000
    348       0.2259      2.00000
    349       0.2599      2.00000
    350       0.2644      2.00000
    351       0.2695      2.00000
    352       0.2772      2.00000
    353       0.2844      2.00000
    354       0.3080      2.00000
    355       0.3615      2.00000
    356       0.3675      2.00000
    357       0.3797      2.00000
    358       0.3902      2.00000
    359       0.4003      2.00000
    360       0.4313      2.00000
    361       0.4380      2.00000
    362       0.4439      2.00000
    363       0.5079      2.00000
    364       0.5116      2.00000
    365       0.5580      2.00000
    366       0.6355      2.00000
    367       0.6383      2.00000
    368       0.7405      2.00000
    369       0.7676      2.00000
    370       0.7960      2.00000
    371       0.8694      2.00000
    372       0.8918      2.00000
    373       0.9175      2.00000
    374       0.9761      2.00000
    375       0.9906      2.00000
    376       1.0015      2.00000
    377       1.0194      2.00000
    378       1.0292      2.00000
    379       1.0581      2.00000
    380       1.0640      2.00000
    381       1.0890      2.00000
    382       1.1049      2.00000
    383       1.1298      2.00000
    384       1.1537      2.00000
    385       1.1654      2.00000
    386       1.1715      2.00000
    387       1.1933      2.00000
    388       1.2008      2.00000
    389       1.2140      2.00000
    390       1.2307      2.00000
    391       1.2542      2.00000
    392       1.2715      2.00000
    393       1.2831      2.00000
    394       1.2946      2.00000
    395       1.3097      2.00000
    396       1.3197      2.00000
    397       1.3401      2.00000
    398       1.3593      2.00000
    399       1.3989      2.00000
    400       1.4186      2.00000
    401       1.4274      2.00000
    402       1.4449      2.00000
    403       1.4484      2.00000
    404       1.4673      2.00000
    405       1.4732      2.00000
    406       1.4765      2.00000
    407       1.4981      2.00000
    408       1.5123      2.00000
    409       1.5236      2.00000
    410       1.5598      2.00000
    411       1.5680      2.00000
    412       1.5749      2.00000
    413       1.6000      2.00000
    414       1.6097      2.00000
    415       1.6325      2.00000
    416       1.6416      2.00000
    417       1.6579      2.00000
    418       1.6880      2.00000
    419       1.7034      2.00000
    420       1.7271      2.00000
    421       1.7319      2.00000
    422       1.7628      2.00000
    423       1.7670      2.00000
    424       1.8209      2.00000
    425       1.8271      2.00000
    426       1.8501      2.00000
    427       1.9012      2.00000
    428       1.9020      2.00000
    429       1.9231      2.00000
    430       1.9772      2.00000
    431       1.9823      2.00000
    432       1.9963      2.00000
    433       7.0125      0.00000
    434       7.6781      0.00000
    435       7.7302      0.00000
    436       8.1110      0.00000
    437       8.1596      0.00000
    438       8.2572      0.00000
    439       8.3656      0.00000
    440       8.4166      0.00000
    441       8.4471      0.00000
    442       8.4880      0.00000
    443       8.5108      0.00000
    444       8.5332      0.00000
    445       8.5694      0.00000
    446       8.5882      0.00000
    447       8.6059      0.00000
    448       8.6312      0.00000
    449       8.6996      0.00000
    450       8.7020      0.00000
    451       8.7366      0.00000
    452       8.7544      0.00000
    453       8.7683      0.00000
    454       8.7948      0.00000
    455       8.8349      0.00000
    456       8.8493      0.00000
    457       8.8786      0.00000
    458       8.8914      0.00000
    459       8.9135      0.00000
    460       8.9285      0.00000
    461       8.9338      0.00000
    462       8.9392      0.00000
    463       8.9635      0.00000
    464       8.9719      0.00000
    465       8.9874      0.00000
    466       8.9947      0.00000
    467       9.0309      0.00000
    468       9.0539      0.00000
    469       9.0769      0.00000
    470       9.1078      0.00000
    471       9.1338      0.00000
    472       9.1799      0.00000
    473       9.1894      0.00000
    474       9.2105      0.00000
    475       9.2198      0.00000
    476       9.2336      0.00000
    477       9.2348      0.00000
    478       9.2628      0.00000
    479       9.2674      0.00000
    480       9.2926      0.00000
    481       9.2971      0.00000
    482       9.3011      0.00000
    483       9.3139      0.00000
    484       9.3270      0.00000
    485       9.3551      0.00000
    486       9.3846      0.00000
    487       9.3930      0.00000
    488       9.4122      0.00000
    489       9.4345      0.00000
    490       9.4441      0.00000
    491       9.4625      0.00000
    492       9.4682      0.00000
    493       9.4803      0.00000
    494       9.4894      0.00000
    495       9.5053      0.00000
    496       9.5187      0.00000
    497       9.5273      0.00000
    498       9.5527      0.00000
    499       9.5615      0.00000
    500       9.5942      0.00000
    501       9.6090      0.00000
    502       9.6180      0.00000
    503       9.6275      0.00000
    504       9.6423      0.00000
    505       9.6524      0.00000
    506       9.6657      0.00000
    507       9.6771      0.00000
    508       9.6844      0.00000
    509       9.6868      0.00000
    510       9.7136      0.00000
    511       9.7251      0.00000
    512       9.7353      0.00000
    513       9.7589      0.00000
    514       9.7644      0.00000
    515       9.7831      0.00000
    516       9.7988      0.00000
    517       9.8093      0.00000
    518       9.8179      0.00000
    519       9.8368      0.00000
    520       9.8509      0.00000
    521       9.8644      0.00000
    522       9.8888      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3827      2.00000
      2     -36.2323      2.00000
      3     -36.1958      2.00000
      4     -36.1577      2.00000
      5     -36.1532      2.00000
      6     -36.0934      2.00000
      7     -36.0543      2.00000
      8     -36.0038      2.00000
      9     -35.9703      2.00000
     10     -35.9259      2.00000
     11     -35.9167      2.00000
     12     -35.8634      2.00000
     13     -35.8475      2.00000
     14     -35.8467      2.00000
     15     -35.8136      2.00000
     16     -35.8091      2.00000
     17     -35.7575      2.00000
     18     -35.7272      2.00000
     19     -35.6867      2.00000
     20     -35.6638      2.00000
     21     -35.6558      2.00000
     22     -35.5814      2.00000
     23     -35.5722      2.00000
     24     -35.5662      2.00000
     25     -35.5048      2.00000
     26     -35.5018      2.00000
     27     -35.4942      2.00000
     28     -35.4648      2.00000
     29     -35.4420      2.00000
     30     -35.4391      2.00000
     31     -18.6658      2.00000
     32     -18.6227      2.00000
     33     -18.5099      2.00000
     34     -18.4229      2.00000
     35     -18.3415      2.00000
     36     -18.3314      2.00000
     37     -18.2672      2.00000
     38     -18.2502      2.00000
     39     -18.2087      2.00000
     40     -18.1565      2.00000
     41     -18.1346      2.00000
     42     -18.0851      2.00000
     43     -18.0830      2.00000
     44     -18.0499      2.00000
     45     -18.0233      2.00000
     46     -18.0098      2.00000
     47     -17.9758      2.00000
     48     -17.9190      2.00000
     49     -17.8643      2.00000
     50     -17.6374      2.00000
     51     -17.6050      2.00000
     52     -17.5104      2.00000
     53     -17.4987      2.00000
     54     -17.4706      2.00000
     55     -17.4509      2.00000
     56     -17.4361      2.00000
     57     -17.3835      2.00000
     58     -17.3616      2.00000
     59     -17.3345      2.00000
     60     -17.3169      2.00000
     61     -17.3041      2.00000
     62     -17.2820      2.00000
     63     -17.2680      2.00000
     64     -17.2566      2.00000
     65     -17.2273      2.00000
     66     -17.2197      2.00000
     67     -17.2046      2.00000
     68     -17.1996      2.00000
     69     -17.1801      2.00000
     70     -17.1646      2.00000
     71     -17.1546      2.00000
     72     -17.1371      2.00000
     73     -17.1334      2.00000
     74     -17.1250      2.00000
     75     -17.1147      2.00000
     76     -17.1076      2.00000
     77     -17.0934      2.00000
     78     -17.0790      2.00000
     79     -17.0669      2.00000
     80     -17.0596      2.00000
     81     -17.0531      2.00000
     82     -17.0302      2.00000
     83     -17.0239      2.00000
     84     -17.0203      2.00000
     85     -17.0047      2.00000
     86     -16.9894      2.00000
     87     -16.9812      2.00000
     88     -16.9754      2.00000
     89     -16.9653      2.00000
     90     -16.9620      2.00000
     91     -16.9518      2.00000
     92     -16.9416      2.00000
     93     -16.9363      2.00000
     94     -16.9241      2.00000
     95     -16.9075      2.00000
     96     -16.8990      2.00000
     97     -16.8872      2.00000
     98     -16.8741      2.00000
     99     -16.8587      2.00000
    100     -16.8440      2.00000
    101     -16.8398      2.00000
    102     -16.8352      2.00000
    103     -16.8300      2.00000
    104     -16.8211      2.00000
    105     -16.8194      2.00000
    106     -16.8068      2.00000
    107     -16.7939      2.00000
    108     -16.7772      2.00000
    109     -16.7698      2.00000
    110     -16.7618      2.00000
    111     -16.7488      2.00000
    112     -16.7390      2.00000
    113     -16.7305      2.00000
    114     -16.7217      2.00000
    115     -16.7146      2.00000
    116     -16.7106      2.00000
    117     -16.7005      2.00000
    118     -16.6788      2.00000
    119     -16.6667      2.00000
    120     -16.6531      2.00000
    121     -16.6322      2.00000
    122     -16.6254      2.00000
    123     -16.6078      2.00000
    124     -16.6023      2.00000
    125     -16.5993      2.00000
    126     -16.5856      2.00000
    127     -16.5823      2.00000
    128     -16.5693      2.00000
    129     -16.5581      2.00000
    130     -16.5504      2.00000
    131     -16.5376      2.00000
    132     -16.5088      2.00000
    133     -16.4837      2.00000
    134     -16.4671      2.00000
    135     -16.4419      2.00000
    136     -16.4144      2.00000
    137     -16.3974      2.00000
    138     -16.3757      2.00000
    139     -16.3556      2.00000
    140     -15.7547      2.00000
    141     -15.7129      2.00000
    142     -15.6888      2.00000
    143     -15.6139      2.00000
    144     -15.5539      2.00000
    145     -15.5117      2.00000
    146     -15.4940      2.00000
    147     -15.4829      2.00000
    148     -15.4508      2.00000
    149     -15.4156      2.00000
    150     -15.4070      2.00000
    151     -15.3784      2.00000
    152     -15.3715      2.00000
    153     -15.3608      2.00000
    154     -15.3395      2.00000
    155     -15.3240      2.00000
    156     -15.3094      2.00000
    157     -15.2924      2.00000
    158     -15.2648      2.00000
    159     -15.2530      2.00000
    160     -15.2308      2.00000
    161     -15.2222      2.00000
    162     -15.2069      2.00000
    163     -15.1966      2.00000
    164     -15.1906      2.00000
    165     -15.1794      2.00000
    166     -15.1548      2.00000
    167     -15.1532      2.00000
    168     -15.1449      2.00000
    169     -15.1277      2.00000
    170     -15.1187      2.00000
    171     -15.0931      2.00000
    172     -15.0794      2.00000
    173     -15.0669      2.00000
    174     -15.0617      2.00000
    175     -15.0570      2.00000
    176     -15.0478      2.00000
    177     -15.0220      2.00000
    178     -15.0119      2.00000
    179     -15.0040      2.00000
    180     -14.9782      2.00000
    181     -14.9608      2.00000
    182     -14.9518      2.00000
    183     -14.9365      2.00000
    184     -14.9234      2.00000
    185     -14.9009      2.00000
    186     -14.8957      2.00000
    187     -14.8756      2.00000
    188     -14.8630      2.00000
    189     -14.8439      2.00000
    190     -14.8367      2.00000
    191     -14.8026      2.00000
    192     -14.7825      2.00000
    193     -14.7667      2.00000
    194     -14.7447      2.00000
    195     -14.6479      2.00000
    196     -14.6194      2.00000
    197     -14.5276      2.00000
    198     -14.4723      2.00000
    199      -6.2671      2.00000
    200      -5.3871      2.00000
    201      -5.2883      2.00000
    202      -5.2042      2.00000
    203      -5.1205      2.00000
    204      -5.0535      2.00000
    205      -5.0214      2.00000
    206      -4.9898      2.00000
    207      -4.9529      2.00000
    208      -4.9212      2.00000
    209      -4.9017      2.00000
    210      -4.8184      2.00000
    211      -4.8011      2.00000
    212      -4.7743      2.00000
    213      -4.7124      2.00000
    214      -4.6846      2.00000
    215      -4.6669      2.00000
    216      -4.6126      2.00000
    217      -4.5456      2.00000
    218      -3.5904      2.00000
    219      -3.4200      2.00000
    220      -3.3510      2.00000
    221      -3.2712      2.00000
    222      -3.1556      2.00000
    223      -3.1384      2.00000
    224      -3.1221      2.00000
    225      -3.1087      2.00000
    226      -3.0787      2.00000
    227      -3.0340      2.00000
    228      -3.0128      2.00000
    229      -2.9775      2.00000
    230      -2.9732      2.00000
    231      -2.9521      2.00000
    232      -2.9258      2.00000
    233      -2.9101      2.00000
    234      -2.8787      2.00000
    235      -2.8478      2.00000
    236      -2.8390      2.00000
    237      -2.8107      2.00000
    238      -2.7930      2.00000
    239      -2.7668      2.00000
    240      -2.7573      2.00000
    241      -2.7454      2.00000
    242      -2.7400      2.00000
    243      -2.7187      2.00000
    244      -2.7073      2.00000
    245      -2.6793      2.00000
    246      -2.6747      2.00000
    247      -2.6505      2.00000
    248      -2.6218      2.00000
    249      -2.6075      2.00000
    250      -2.6020      2.00000
    251      -2.5814      2.00000
    252      -2.5651      2.00000
    253      -2.5433      2.00000
    254      -2.5269      2.00000
    255      -2.5121      2.00000
    256      -2.5082      2.00000
    257      -2.4973      2.00000
    258      -2.4636      2.00000
    259      -2.4496      2.00000
    260      -2.4050      2.00000
    261      -2.3902      2.00000
    262      -2.3819      2.00000
    263      -2.3616      2.00000
    264      -2.3400      2.00000
    265      -2.3293      2.00000
    266      -2.2893      2.00000
    267      -2.2676      2.00000
    268      -2.2377      2.00000
    269      -2.2245      2.00000
    270      -2.2194      2.00000
    271      -2.1793      2.00000
    272      -2.1460      2.00000
    273      -2.1261      2.00000
    274      -2.0961      2.00000
    275      -2.0635      2.00000
    276      -1.9472      2.00000
    277      -1.6350      2.00000
    278      -1.3475      2.00000
    279      -1.2017      2.00000
    280      -1.0864      2.00000
    281      -1.0776      2.00000
    282      -1.0115      2.00000
    283      -0.9794      2.00000
    284      -0.9569      2.00000
    285      -0.9270      2.00000
    286      -0.8684      2.00000
    287      -0.8260      2.00000
    288      -0.8169      2.00000
    289      -0.8093      2.00000
    290      -0.7749      2.00000
    291      -0.7702      2.00000
    292      -0.7409      2.00000
    293      -0.7189      2.00000
    294      -0.7149      2.00000
    295      -0.6775      2.00000
    296      -0.6690      2.00000
    297      -0.6585      2.00000
    298      -0.6372      2.00000
    299      -0.6176      2.00000
    300      -0.6054      2.00000
    301      -0.5914      2.00000
    302      -0.5704      2.00000
    303      -0.5533      2.00000
    304      -0.5349      2.00000
    305      -0.5182      2.00000
    306      -0.4875      2.00000
    307      -0.4787      2.00000
    308      -0.4550      2.00000
    309      -0.4473      2.00000
    310      -0.4257      2.00000
    311      -0.3923      2.00000
    312      -0.3918      2.00000
    313      -0.3707      2.00000
    314      -0.3663      2.00000
    315      -0.3554      2.00000
    316      -0.3263      2.00000
    317      -0.3173      2.00000
    318      -0.3122      2.00000
    319      -0.3013      2.00000
    320      -0.2923      2.00000
    321      -0.2638      2.00000
    322      -0.2393      2.00000
    323      -0.2349      2.00000
    324      -0.2281      2.00000
    325      -0.2176      2.00000
    326      -0.2067      2.00000
    327      -0.1807      2.00000
    328      -0.1607      2.00000
    329      -0.1561      2.00000
    330      -0.1319      2.00000
    331      -0.1258      2.00000
    332      -0.1116      2.00000
    333      -0.0765      2.00000
    334      -0.0625      2.00000
    335      -0.0523      2.00000
    336      -0.0149      2.00000
    337      -0.0005      2.00000
    338       0.0077      2.00000
    339       0.0351      2.00000
    340       0.0383      2.00000
    341       0.0541      2.00000
    342       0.0817      2.00000
    343       0.0881      2.00000
    344       0.1167      2.00000
    345       0.1509      2.00000
    346       0.1592      2.00000
    347       0.1955      2.00000
    348       0.2101      2.00000
    349       0.2145      2.00000
    350       0.2319      2.00000
    351       0.2481      2.00000
    352       0.2765      2.00000
    353       0.2939      2.00000
    354       0.3236      2.00000
    355       0.3294      2.00000
    356       0.3715      2.00000
    357       0.4059      2.00000
    358       0.4144      2.00000
    359       0.4470      2.00000
    360       0.4634      2.00000
    361       0.4779      2.00000
    362       0.5166      2.00000
    363       0.5376      2.00000
    364       0.5678      2.00000
    365       0.6269      2.00000
    366       0.6716      2.00000
    367       0.6917      2.00000
    368       0.7042      2.00000
    369       0.7098      2.00000
    370       0.7452      2.00000
    371       0.8251      2.00000
    372       0.8751      2.00000
    373       0.9139      2.00000
    374       0.9495      2.00000
    375       0.9754      2.00000
    376       0.9882      2.00000
    377       1.0454      2.00000
    378       1.0586      2.00000
    379       1.0744      2.00000
    380       1.0898      2.00000
    381       1.1048      2.00000
    382       1.1203      2.00000
    383       1.1328      2.00000
    384       1.1643      2.00000
    385       1.1956      2.00000
    386       1.2112      2.00000
    387       1.2209      2.00000
    388       1.2383      2.00000
    389       1.2442      2.00000
    390       1.2604      2.00000
    391       1.2676      2.00000
    392       1.2800      2.00000
    393       1.2953      2.00000
    394       1.3124      2.00000
    395       1.3225      2.00000
    396       1.3296      2.00000
    397       1.3511      2.00000
    398       1.3699      2.00000
    399       1.3960      2.00000
    400       1.4027      2.00000
    401       1.4062      2.00000
    402       1.4251      2.00000
    403       1.4456      2.00000
    404       1.4514      2.00000
    405       1.4610      2.00000
    406       1.4664      2.00000
    407       1.4856      2.00000
    408       1.5007      2.00000
    409       1.5089      2.00000
    410       1.5155      2.00000
    411       1.5583      2.00000
    412       1.5624      2.00000
    413       1.5851      2.00000
    414       1.5895      2.00000
    415       1.6026      2.00000
    416       1.6137      2.00000
    417       1.6276      2.00000
    418       1.6478      2.00000
    419       1.6785      2.00000
    420       1.7119      2.00000
    421       1.7218      2.00000
    422       1.7384      2.00000
    423       1.7490      2.00000
    424       1.7633      2.00000
    425       1.7742      2.00000
    426       1.7995      2.00000
    427       1.8293      2.00000
    428       1.8802      2.00000
    429       1.9236      2.00000
    430       1.9387      2.00000
    431       1.9927      2.00000
    432       2.0311      2.00000
    433       7.5923      0.00000
    434       7.9534      0.00000
    435       8.0522      0.00000
    436       8.0999      0.00000
    437       8.1742      0.00000
    438       8.2033      0.00000
    439       8.2819      0.00000
    440       8.3894      0.00000
    441       8.3939      0.00000
    442       8.4504      0.00000
    443       8.4783      0.00000
    444       8.4970      0.00000
    445       8.5538      0.00000
    446       8.5976      0.00000
    447       8.6139      0.00000
    448       8.6405      0.00000
    449       8.6522      0.00000
    450       8.6743      0.00000
    451       8.6917      0.00000
    452       8.7487      0.00000
    453       8.7731      0.00000
    454       8.8062      0.00000
    455       8.8108      0.00000
    456       8.8198      0.00000
    457       8.8487      0.00000
    458       8.8710      0.00000
    459       8.8908      0.00000
    460       8.9104      0.00000
    461       8.9236      0.00000
    462       8.9676      0.00000
    463       8.9881      0.00000
    464       8.9977      0.00000
    465       9.0184      0.00000
    466       9.0521      0.00000
    467       9.0785      0.00000
    468       9.0912      0.00000
    469       9.1124      0.00000
    470       9.1223      0.00000
    471       9.1502      0.00000
    472       9.1599      0.00000
    473       9.1656      0.00000
    474       9.1717      0.00000
    475       9.2019      0.00000
    476       9.2150      0.00000
    477       9.2424      0.00000
    478       9.2497      0.00000
    479       9.2593      0.00000
    480       9.2848      0.00000
    481       9.2891      0.00000
    482       9.2967      0.00000
    483       9.3058      0.00000
    484       9.3282      0.00000
    485       9.3497      0.00000
    486       9.3592      0.00000
    487       9.3689      0.00000
    488       9.3861      0.00000
    489       9.3962      0.00000
    490       9.4107      0.00000
    491       9.4295      0.00000
    492       9.4382      0.00000
    493       9.4538      0.00000
    494       9.4715      0.00000
    495       9.4969      0.00000
    496       9.5061      0.00000
    497       9.5240      0.00000
    498       9.5374      0.00000
    499       9.5400      0.00000
    500       9.5667      0.00000
    501       9.5772      0.00000
    502       9.5838      0.00000
    503       9.5942      0.00000
    504       9.5982      0.00000
    505       9.6196      0.00000
    506       9.6309      0.00000
    507       9.6497      0.00000
    508       9.6579      0.00000
    509       9.6726      0.00000
    510       9.6780      0.00000
    511       9.6853      0.00000
    512       9.7038      0.00000
    513       9.7101      0.00000
    514       9.7289      0.00000
    515       9.7572      0.00000
    516       9.7636      0.00000
    517       9.7939      0.00000
    518       9.8103      0.00000
    519       9.8267      0.00000
    520       9.8365      0.00000
    521       9.8539      0.00000
    522       9.8767      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3827      2.00000
      2     -36.2323      2.00000
      3     -36.1958      2.00000
      4     -36.1577      2.00000
      5     -36.1532      2.00000
      6     -36.0934      2.00000
      7     -36.0543      2.00000
      8     -36.0038      2.00000
      9     -35.9703      2.00000
     10     -35.9259      2.00000
     11     -35.9167      2.00000
     12     -35.8634      2.00000
     13     -35.8475      2.00000
     14     -35.8467      2.00000
     15     -35.8136      2.00000
     16     -35.8091      2.00000
     17     -35.7575      2.00000
     18     -35.7272      2.00000
     19     -35.6867      2.00000
     20     -35.6638      2.00000
     21     -35.6558      2.00000
     22     -35.5814      2.00000
     23     -35.5722      2.00000
     24     -35.5662      2.00000
     25     -35.5048      2.00000
     26     -35.5018      2.00000
     27     -35.4942      2.00000
     28     -35.4648      2.00000
     29     -35.4420      2.00000
     30     -35.4391      2.00000
     31     -18.6766      2.00000
     32     -18.5743      2.00000
     33     -18.5495      2.00000
     34     -18.4115      2.00000
     35     -18.3625      2.00000
     36     -18.3274      2.00000
     37     -18.2636      2.00000
     38     -18.2521      2.00000
     39     -18.2061      2.00000
     40     -18.1574      2.00000
     41     -18.1438      2.00000
     42     -18.0875      2.00000
     43     -18.0746      2.00000
     44     -18.0502      2.00000
     45     -18.0237      2.00000
     46     -18.0049      2.00000
     47     -17.9767      2.00000
     48     -17.9257      2.00000
     49     -17.8635      2.00000
     50     -17.6157      2.00000
     51     -17.5860      2.00000
     52     -17.5297      2.00000
     53     -17.5077      2.00000
     54     -17.4504      2.00000
     55     -17.4329      2.00000
     56     -17.4120      2.00000
     57     -17.4098      2.00000
     58     -17.3644      2.00000
     59     -17.3559      2.00000
     60     -17.3308      2.00000
     61     -17.3154      2.00000
     62     -17.2942      2.00000
     63     -17.2665      2.00000
     64     -17.2474      2.00000
     65     -17.2314      2.00000
     66     -17.2155      2.00000
     67     -17.2040      2.00000
     68     -17.2029      2.00000
     69     -17.1949      2.00000
     70     -17.1659      2.00000
     71     -17.1452      2.00000
     72     -17.1382      2.00000
     73     -17.1279      2.00000
     74     -17.1187      2.00000
     75     -17.1109      2.00000
     76     -17.1036      2.00000
     77     -17.0866      2.00000
     78     -17.0775      2.00000
     79     -17.0689      2.00000
     80     -17.0652      2.00000
     81     -17.0436      2.00000
     82     -17.0337      2.00000
     83     -17.0269      2.00000
     84     -17.0170      2.00000
     85     -17.0003      2.00000
     86     -16.9989      2.00000
     87     -16.9896      2.00000
     88     -16.9785      2.00000
     89     -16.9655      2.00000
     90     -16.9591      2.00000
     91     -16.9488      2.00000
     92     -16.9410      2.00000
     93     -16.9348      2.00000
     94     -16.9232      2.00000
     95     -16.9097      2.00000
     96     -16.8927      2.00000
     97     -16.8875      2.00000
     98     -16.8843      2.00000
     99     -16.8701      2.00000
    100     -16.8504      2.00000
    101     -16.8396      2.00000
    102     -16.8320      2.00000
    103     -16.8278      2.00000
    104     -16.8225      2.00000
    105     -16.8140      2.00000
    106     -16.8036      2.00000
    107     -16.7972      2.00000
    108     -16.7691      2.00000
    109     -16.7670      2.00000
    110     -16.7522      2.00000
    111     -16.7462      2.00000
    112     -16.7409      2.00000
    113     -16.7286      2.00000
    114     -16.7182      2.00000
    115     -16.7105      2.00000
    116     -16.7061      2.00000
    117     -16.7018      2.00000
    118     -16.6938      2.00000
    119     -16.6727      2.00000
    120     -16.6509      2.00000
    121     -16.6374      2.00000
    122     -16.6242      2.00000
    123     -16.6124      2.00000
    124     -16.6001      2.00000
    125     -16.5949      2.00000
    126     -16.5892      2.00000
    127     -16.5816      2.00000
    128     -16.5648      2.00000
    129     -16.5540      2.00000
    130     -16.5513      2.00000
    131     -16.5360      2.00000
    132     -16.5092      2.00000
    133     -16.4871      2.00000
    134     -16.4647      2.00000
    135     -16.4403      2.00000
    136     -16.4092      2.00000
    137     -16.3983      2.00000
    138     -16.3819      2.00000
    139     -16.3515      2.00000
    140     -15.7426      2.00000
    141     -15.6964      2.00000
    142     -15.6833      2.00000
    143     -15.6286      2.00000
    144     -15.5625      2.00000
    145     -15.5075      2.00000
    146     -15.5020      2.00000
    147     -15.4874      2.00000
    148     -15.4398      2.00000
    149     -15.4294      2.00000
    150     -15.4238      2.00000
    151     -15.3866      2.00000
    152     -15.3651      2.00000
    153     -15.3490      2.00000
    154     -15.3484      2.00000
    155     -15.3310      2.00000
    156     -15.3055      2.00000
    157     -15.2893      2.00000
    158     -15.2718      2.00000
    159     -15.2552      2.00000
    160     -15.2225      2.00000
    161     -15.2133      2.00000
    162     -15.2066      2.00000
    163     -15.1942      2.00000
    164     -15.1863      2.00000
    165     -15.1855      2.00000
    166     -15.1631      2.00000
    167     -15.1511      2.00000
    168     -15.1446      2.00000
    169     -15.1212      2.00000
    170     -15.1140      2.00000
    171     -15.1000      2.00000
    172     -15.0838      2.00000
    173     -15.0618      2.00000
    174     -15.0590      2.00000
    175     -15.0547      2.00000
    176     -15.0535      2.00000
    177     -15.0154      2.00000
    178     -15.0116      2.00000
    179     -15.0029      2.00000
    180     -14.9769      2.00000
    181     -14.9622      2.00000
    182     -14.9483      2.00000
    183     -14.9387      2.00000
    184     -14.9188      2.00000
    185     -14.9024      2.00000
    186     -14.8992      2.00000
    187     -14.8790      2.00000
    188     -14.8598      2.00000
    189     -14.8464      2.00000
    190     -14.8385      2.00000
    191     -14.8016      2.00000
    192     -14.7794      2.00000
    193     -14.7697      2.00000
    194     -14.7431      2.00000
    195     -14.6482      2.00000
    196     -14.6198      2.00000
    197     -14.5279      2.00000
    198     -14.4724      2.00000
    199      -6.2648      2.00000
    200      -5.3789      2.00000
    201      -5.2821      2.00000
    202      -5.2296      2.00000
    203      -5.1220      2.00000
    204      -5.0502      2.00000
    205      -5.0103      2.00000
    206      -4.9885      2.00000
    207      -4.9519      2.00000
    208      -4.9245      2.00000
    209      -4.9044      2.00000
    210      -4.8136      2.00000
    211      -4.8012      2.00000
    212      -4.7731      2.00000
    213      -4.7063      2.00000
    214      -4.6871      2.00000
    215      -4.6688      2.00000
    216      -4.6155      2.00000
    217      -4.5469      2.00000
    218      -3.5719      2.00000
    219      -3.3941      2.00000
    220      -3.2916      2.00000
    221      -3.2876      2.00000
    222      -3.1658      2.00000
    223      -3.1524      2.00000
    224      -3.1468      2.00000
    225      -3.1207      2.00000
    226      -3.0788      2.00000
    227      -3.0385      2.00000
    228      -3.0141      2.00000
    229      -2.9775      2.00000
    230      -2.9740      2.00000
    231      -2.9653      2.00000
    232      -2.9618      2.00000
    233      -2.9220      2.00000
    234      -2.8929      2.00000
    235      -2.8806      2.00000
    236      -2.8263      2.00000
    237      -2.8059      2.00000
    238      -2.7987      2.00000
    239      -2.7682      2.00000
    240      -2.7534      2.00000
    241      -2.7408      2.00000
    242      -2.7211      2.00000
    243      -2.7153      2.00000
    244      -2.7084      2.00000
    245      -2.6880      2.00000
    246      -2.6827      2.00000
    247      -2.6622      2.00000
    248      -2.6392      2.00000
    249      -2.6242      2.00000
    250      -2.5984      2.00000
    251      -2.5801      2.00000
    252      -2.5528      2.00000
    253      -2.5351      2.00000
    254      -2.5314      2.00000
    255      -2.5057      2.00000
    256      -2.4922      2.00000
    257      -2.4841      2.00000
    258      -2.4574      2.00000
    259      -2.4269      2.00000
    260      -2.4107      2.00000
    261      -2.3933      2.00000
    262      -2.3838      2.00000
    263      -2.3639      2.00000
    264      -2.3350      2.00000
    265      -2.2997      2.00000
    266      -2.2922      2.00000
    267      -2.2823      2.00000
    268      -2.2331      2.00000
    269      -2.2225      2.00000
    270      -2.2148      2.00000
    271      -2.1743      2.00000
    272      -2.1453      2.00000
    273      -2.1234      2.00000
    274      -2.0981      2.00000
    275      -2.0637      2.00000
    276      -1.9474      2.00000
    277      -1.6350      2.00000
    278      -1.2866      2.00000
    279      -1.1981      2.00000
    280      -1.1182      2.00000
    281      -1.0863      2.00000
    282      -1.0305      2.00000
    283      -0.9626      2.00000
    284      -0.9530      2.00000
    285      -0.9345      2.00000
    286      -0.8712      2.00000
    287      -0.8495      2.00000
    288      -0.8179      2.00000
    289      -0.8095      2.00000
    290      -0.7869      2.00000
    291      -0.7576      2.00000
    292      -0.7357      2.00000
    293      -0.7259      2.00000
    294      -0.7126      2.00000
    295      -0.6922      2.00000
    296      -0.6828      2.00000
    297      -0.6492      2.00000
    298      -0.6251      2.00000
    299      -0.6173      2.00000
    300      -0.6074      2.00000
    301      -0.5762      2.00000
    302      -0.5723      2.00000
    303      -0.5548      2.00000
    304      -0.5346      2.00000
    305      -0.5303      2.00000
    306      -0.4872      2.00000
    307      -0.4692      2.00000
    308      -0.4646      2.00000
    309      -0.4566      2.00000
    310      -0.4281      2.00000
    311      -0.4053      2.00000
    312      -0.4004      2.00000
    313      -0.3698      2.00000
    314      -0.3647      2.00000
    315      -0.3509      2.00000
    316      -0.3326      2.00000
    317      -0.3192      2.00000
    318      -0.3104      2.00000
    319      -0.2967      2.00000
    320      -0.2787      2.00000
    321      -0.2753      2.00000
    322      -0.2451      2.00000
    323      -0.2396      2.00000
    324      -0.2353      2.00000
    325      -0.2185      2.00000
    326      -0.2047      2.00000
    327      -0.1730      2.00000
    328      -0.1559      2.00000
    329      -0.1388      2.00000
    330      -0.1351      2.00000
    331      -0.1325      2.00000
    332      -0.1202      2.00000
    333      -0.0765      2.00000
    334      -0.0599      2.00000
    335      -0.0386      2.00000
    336      -0.0191      2.00000
    337      -0.0032      2.00000
    338       0.0028      2.00000
    339       0.0262      2.00000
    340       0.0440      2.00000
    341       0.0566      2.00000
    342       0.0744      2.00000
    343       0.0851      2.00000
    344       0.1288      2.00000
    345       0.1561      2.00000
    346       0.1747      2.00000
    347       0.1836      2.00000
    348       0.2058      2.00000
    349       0.2216      2.00000
    350       0.2385      2.00000
    351       0.2540      2.00000
    352       0.2717      2.00000
    353       0.3027      2.00000
    354       0.3250      2.00000
    355       0.3315      2.00000
    356       0.3689      2.00000
    357       0.3936      2.00000
    358       0.4164      2.00000
    359       0.4406      2.00000
    360       0.4657      2.00000
    361       0.4856      2.00000
    362       0.5100      2.00000
    363       0.5342      2.00000
    364       0.5638      2.00000
    365       0.6291      2.00000
    366       0.6760      2.00000
    367       0.6874      2.00000
    368       0.7091      2.00000
    369       0.7158      2.00000
    370       0.7651      2.00000
    371       0.8289      2.00000
    372       0.8591      2.00000
    373       0.9169      2.00000
    374       0.9621      2.00000
    375       0.9814      2.00000
    376       1.0168      2.00000
    377       1.0311      2.00000
    378       1.0527      2.00000
    379       1.0759      2.00000
    380       1.0798      2.00000
    381       1.1084      2.00000
    382       1.1171      2.00000
    383       1.1407      2.00000
    384       1.1637      2.00000
    385       1.1828      2.00000
    386       1.2042      2.00000
    387       1.2190      2.00000
    388       1.2300      2.00000
    389       1.2543      2.00000
    390       1.2617      2.00000
    391       1.2729      2.00000
    392       1.2856      2.00000
    393       1.2941      2.00000
    394       1.3182      2.00000
    395       1.3300      2.00000
    396       1.3404      2.00000
    397       1.3560      2.00000
    398       1.3833      2.00000
    399       1.3984      2.00000
    400       1.4029      2.00000
    401       1.4101      2.00000
    402       1.4195      2.00000
    403       1.4283      2.00000
    404       1.4466      2.00000
    405       1.4654      2.00000
    406       1.4729      2.00000
    407       1.4824      2.00000
    408       1.4892      2.00000
    409       1.4969      2.00000
    410       1.5074      2.00000
    411       1.5496      2.00000
    412       1.5573      2.00000
    413       1.5790      2.00000
    414       1.5877      2.00000
    415       1.5984      2.00000
    416       1.6199      2.00000
    417       1.6279      2.00000
    418       1.6683      2.00000
    419       1.6803      2.00000
    420       1.7161      2.00000
    421       1.7238      2.00000
    422       1.7299      2.00000
    423       1.7467      2.00000
    424       1.7626      2.00000
    425       1.7785      2.00000
    426       1.8013      2.00000
    427       1.8295      2.00000
    428       1.8822      2.00000
    429       1.9184      2.00000
    430       1.9406      2.00000
    431       1.9951      2.00000
    432       2.0316      2.00000
    433       7.6190      0.00000
    434       7.9471      0.00000
    435       8.0719      0.00000
    436       8.1114      0.00000
    437       8.1289      0.00000
    438       8.1838      0.00000
    439       8.3066      0.00000
    440       8.3882      0.00000
    441       8.4031      0.00000
    442       8.4308      0.00000
    443       8.4585      0.00000
    444       8.4794      0.00000
    445       8.5236      0.00000
    446       8.5808      0.00000
    447       8.6154      0.00000
    448       8.6210      0.00000
    449       8.6463      0.00000
    450       8.7080      0.00000
    451       8.7372      0.00000
    452       8.7675      0.00000
    453       8.7901      0.00000
    454       8.7947      0.00000
    455       8.8195      0.00000
    456       8.8300      0.00000
    457       8.8504      0.00000
    458       8.9023      0.00000
    459       8.9121      0.00000
    460       8.9174      0.00000
    461       8.9458      0.00000
    462       8.9563      0.00000
    463       8.9713      0.00000
    464       8.9957      0.00000
    465       9.0294      0.00000
    466       9.0424      0.00000
    467       9.0686      0.00000
    468       9.0790      0.00000
    469       9.1044      0.00000
    470       9.1233      0.00000
    471       9.1302      0.00000
    472       9.1402      0.00000
    473       9.1610      0.00000
    474       9.1830      0.00000
    475       9.1956      0.00000
    476       9.2058      0.00000
    477       9.2409      0.00000
    478       9.2443      0.00000
    479       9.2590      0.00000
    480       9.2805      0.00000
    481       9.2858      0.00000
    482       9.3027      0.00000
    483       9.3112      0.00000
    484       9.3265      0.00000
    485       9.3392      0.00000
    486       9.3540      0.00000
    487       9.3622      0.00000
    488       9.3792      0.00000
    489       9.3821      0.00000
    490       9.4085      0.00000
    491       9.4277      0.00000
    492       9.4531      0.00000
    493       9.4598      0.00000
    494       9.4714      0.00000
    495       9.4909      0.00000
    496       9.5047      0.00000
    497       9.5163      0.00000
    498       9.5322      0.00000
    499       9.5462      0.00000
    500       9.5528      0.00000
    501       9.5721      0.00000
    502       9.5827      0.00000
    503       9.5841      0.00000
    504       9.5991      0.00000
    505       9.6177      0.00000
    506       9.6249      0.00000
    507       9.6386      0.00000
    508       9.6549      0.00000
    509       9.6598      0.00000
    510       9.6658      0.00000
    511       9.6855      0.00000
    512       9.6947      0.00000
    513       9.7137      0.00000
    514       9.7368      0.00000
    515       9.7525      0.00000
    516       9.7750      0.00000
    517       9.7932      0.00000
    518       9.8047      0.00000
    519       9.8073      0.00000
    520       9.8502      0.00000
    521       9.8600      0.00000
    522       9.8692      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3827      2.00000
      2     -36.2323      2.00000
      3     -36.1958      2.00000
      4     -36.1577      2.00000
      5     -36.1532      2.00000
      6     -36.0934      2.00000
      7     -36.0543      2.00000
      8     -36.0038      2.00000
      9     -35.9703      2.00000
     10     -35.9259      2.00000
     11     -35.9167      2.00000
     12     -35.8634      2.00000
     13     -35.8475      2.00000
     14     -35.8467      2.00000
     15     -35.8136      2.00000
     16     -35.8091      2.00000
     17     -35.7575      2.00000
     18     -35.7272      2.00000
     19     -35.6867      2.00000
     20     -35.6638      2.00000
     21     -35.6558      2.00000
     22     -35.5814      2.00000
     23     -35.5722      2.00000
     24     -35.5662      2.00000
     25     -35.5048      2.00000
     26     -35.5018      2.00000
     27     -35.4942      2.00000
     28     -35.4648      2.00000
     29     -35.4420      2.00000
     30     -35.4391      2.00000
     31     -18.6562      2.00000
     32     -18.5757      2.00000
     33     -18.5596      2.00000
     34     -18.4259      2.00000
     35     -18.3340      2.00000
     36     -18.3267      2.00000
     37     -18.2715      2.00000
     38     -18.2481      2.00000
     39     -18.2124      2.00000
     40     -18.1732      2.00000
     41     -18.1595      2.00000
     42     -18.0868      2.00000
     43     -18.0748      2.00000
     44     -18.0534      2.00000
     45     -18.0252      2.00000
     46     -18.0044      2.00000
     47     -17.9805      2.00000
     48     -17.9253      2.00000
     49     -17.8614      2.00000
     50     -17.6342      2.00000
     51     -17.5434      2.00000
     52     -17.5143      2.00000
     53     -17.5048      2.00000
     54     -17.4975      2.00000
     55     -17.4563      2.00000
     56     -17.3886      2.00000
     57     -17.3736      2.00000
     58     -17.3481      2.00000
     59     -17.3298      2.00000
     60     -17.3232      2.00000
     61     -17.3010      2.00000
     62     -17.2990      2.00000
     63     -17.2798      2.00000
     64     -17.2753      2.00000
     65     -17.2407      2.00000
     66     -17.2262      2.00000
     67     -17.2056      2.00000
     68     -17.2017      2.00000
     69     -17.1914      2.00000
     70     -17.1740      2.00000
     71     -17.1519      2.00000
     72     -17.1403      2.00000
     73     -17.1306      2.00000
     74     -17.1228      2.00000
     75     -17.1048      2.00000
     76     -17.0966      2.00000
     77     -17.0944      2.00000
     78     -17.0741      2.00000
     79     -17.0648      2.00000
     80     -17.0531      2.00000
     81     -17.0525      2.00000
     82     -17.0411      2.00000
     83     -17.0289      2.00000
     84     -17.0159      2.00000
     85     -17.0027      2.00000
     86     -16.9919      2.00000
     87     -16.9806      2.00000
     88     -16.9755      2.00000
     89     -16.9635      2.00000
     90     -16.9607      2.00000
     91     -16.9575      2.00000
     92     -16.9418      2.00000
     93     -16.9363      2.00000
     94     -16.9237      2.00000
     95     -16.8985      2.00000
     96     -16.8913      2.00000
     97     -16.8858      2.00000
     98     -16.8800      2.00000
     99     -16.8688      2.00000
    100     -16.8606      2.00000
    101     -16.8434      2.00000
    102     -16.8416      2.00000
    103     -16.8316      2.00000
    104     -16.8228      2.00000
    105     -16.8122      2.00000
    106     -16.8065      2.00000
    107     -16.7872      2.00000
    108     -16.7725      2.00000
    109     -16.7634      2.00000
    110     -16.7548      2.00000
    111     -16.7461      2.00000
    112     -16.7427      2.00000
    113     -16.7255      2.00000
    114     -16.7186      2.00000
    115     -16.7134      2.00000
    116     -16.7099      2.00000
    117     -16.7033      2.00000
    118     -16.6849      2.00000
    119     -16.6686      2.00000
    120     -16.6402      2.00000
    121     -16.6395      2.00000
    122     -16.6271      2.00000
    123     -16.6135      2.00000
    124     -16.6040      2.00000
    125     -16.5959      2.00000
    126     -16.5867      2.00000
    127     -16.5831      2.00000
    128     -16.5705      2.00000
    129     -16.5517      2.00000
    130     -16.5492      2.00000
    131     -16.5385      2.00000
    132     -16.5102      2.00000
    133     -16.4821      2.00000
    134     -16.4634      2.00000
    135     -16.4460      2.00000
    136     -16.4115      2.00000
    137     -16.3975      2.00000
    138     -16.3784      2.00000
    139     -16.3530      2.00000
    140     -15.7707      2.00000
    141     -15.6902      2.00000
    142     -15.6627      2.00000
    143     -15.6197      2.00000
    144     -15.5640      2.00000
    145     -15.5131      2.00000
    146     -15.5036      2.00000
    147     -15.4799      2.00000
    148     -15.4540      2.00000
    149     -15.4390      2.00000
    150     -15.4077      2.00000
    151     -15.3765      2.00000
    152     -15.3544      2.00000
    153     -15.3446      2.00000
    154     -15.3375      2.00000
    155     -15.3314      2.00000
    156     -15.3172      2.00000
    157     -15.2902      2.00000
    158     -15.2632      2.00000
    159     -15.2533      2.00000
    160     -15.2324      2.00000
    161     -15.2222      2.00000
    162     -15.2088      2.00000
    163     -15.1930      2.00000
    164     -15.1909      2.00000
    165     -15.1870      2.00000
    166     -15.1603      2.00000
    167     -15.1480      2.00000
    168     -15.1444      2.00000
    169     -15.1308      2.00000
    170     -15.1199      2.00000
    171     -15.0934      2.00000
    172     -15.0831      2.00000
    173     -15.0667      2.00000
    174     -15.0581      2.00000
    175     -15.0539      2.00000
    176     -15.0524      2.00000
    177     -15.0179      2.00000
    178     -15.0122      2.00000
    179     -15.0066      2.00000
    180     -14.9772      2.00000
    181     -14.9656      2.00000
    182     -14.9475      2.00000
    183     -14.9331      2.00000
    184     -14.9252      2.00000
    185     -14.8985      2.00000
    186     -14.8961      2.00000
    187     -14.8813      2.00000
    188     -14.8639      2.00000
    189     -14.8416      2.00000
    190     -14.8380      2.00000
    191     -14.8033      2.00000
    192     -14.7779      2.00000
    193     -14.7706      2.00000
    194     -14.7439      2.00000
    195     -14.6474      2.00000
    196     -14.6194      2.00000
    197     -14.5276      2.00000
    198     -14.4724      2.00000
    199      -6.2594      2.00000
    200      -5.4030      2.00000
    201      -5.2859      2.00000
    202      -5.1927      2.00000
    203      -5.1334      2.00000
    204      -5.0503      2.00000
    205      -5.0049      2.00000
    206      -4.9961      2.00000
    207      -4.9541      2.00000
    208      -4.9236      2.00000
    209      -4.9013      2.00000
    210      -4.8158      2.00000
    211      -4.7954      2.00000
    212      -4.7816      2.00000
    213      -4.7081      2.00000
    214      -4.6885      2.00000
    215      -4.6641      2.00000
    216      -4.6135      2.00000
    217      -4.5464      2.00000
    218      -3.5490      2.00000
    219      -3.3784      2.00000
    220      -3.2983      2.00000
    221      -3.2656      2.00000
    222      -3.1695      2.00000
    223      -3.1474      2.00000
    224      -3.1182      2.00000
    225      -3.0977      2.00000
    226      -3.0679      2.00000
    227      -3.0457      2.00000
    228      -3.0340      2.00000
    229      -3.0068      2.00000
    230      -2.9777      2.00000
    231      -2.9745      2.00000
    232      -2.9417      2.00000
    233      -2.9316      2.00000
    234      -2.8812      2.00000
    235      -2.8564      2.00000
    236      -2.8219      2.00000
    237      -2.8078      2.00000
    238      -2.7715      2.00000
    239      -2.7649      2.00000
    240      -2.7541      2.00000
    241      -2.7448      2.00000
    242      -2.7336      2.00000
    243      -2.7244      2.00000
    244      -2.6995      2.00000
    245      -2.6870      2.00000
    246      -2.6748      2.00000
    247      -2.6494      2.00000
    248      -2.6398      2.00000
    249      -2.6209      2.00000
    250      -2.6008      2.00000
    251      -2.5918      2.00000
    252      -2.5786      2.00000
    253      -2.5510      2.00000
    254      -2.5353      2.00000
    255      -2.5263      2.00000
    256      -2.5115      2.00000
    257      -2.4875      2.00000
    258      -2.4520      2.00000
    259      -2.4356      2.00000
    260      -2.4247      2.00000
    261      -2.4028      2.00000
    262      -2.3867      2.00000
    263      -2.3602      2.00000
    264      -2.3552      2.00000
    265      -2.3315      2.00000
    266      -2.2888      2.00000
    267      -2.2756      2.00000
    268      -2.2398      2.00000
    269      -2.2189      2.00000
    270      -2.2142      2.00000
    271      -2.1787      2.00000
    272      -2.1454      2.00000
    273      -2.1262      2.00000
    274      -2.0948      2.00000
    275      -2.0588      2.00000
    276      -1.9490      2.00000
    277      -1.6348      2.00000
    278      -1.3886      2.00000
    279      -1.2079      2.00000
    280      -1.1027      2.00000
    281      -1.0528      2.00000
    282      -1.0041      2.00000
    283      -0.9894      2.00000
    284      -0.9460      2.00000
    285      -0.9209      2.00000
    286      -0.8588      2.00000
    287      -0.8519      2.00000
    288      -0.8157      2.00000
    289      -0.7978      2.00000
    290      -0.7730      2.00000
    291      -0.7536      2.00000
    292      -0.7361      2.00000
    293      -0.7297      2.00000
    294      -0.7022      2.00000
    295      -0.6920      2.00000
    296      -0.6779      2.00000
    297      -0.6496      2.00000
    298      -0.6430      2.00000
    299      -0.6248      2.00000
    300      -0.6068      2.00000
    301      -0.6040      2.00000
    302      -0.5769      2.00000
    303      -0.5568      2.00000
    304      -0.5378      2.00000
    305      -0.5117      2.00000
    306      -0.4933      2.00000
    307      -0.4678      2.00000
    308      -0.4569      2.00000
    309      -0.4443      2.00000
    310      -0.4414      2.00000
    311      -0.4015      2.00000
    312      -0.3905      2.00000
    313      -0.3665      2.00000
    314      -0.3499      2.00000
    315      -0.3445      2.00000
    316      -0.3289      2.00000
    317      -0.3180      2.00000
    318      -0.3112      2.00000
    319      -0.2957      2.00000
    320      -0.2832      2.00000
    321      -0.2658      2.00000
    322      -0.2474      2.00000
    323      -0.2326      2.00000
    324      -0.2217      2.00000
    325      -0.2192      2.00000
    326      -0.1967      2.00000
    327      -0.1781      2.00000
    328      -0.1645      2.00000
    329      -0.1413      2.00000
    330      -0.1325      2.00000
    331      -0.1217      2.00000
    332      -0.1037      2.00000
    333      -0.0836      2.00000
    334      -0.0719      2.00000
    335      -0.0421      2.00000
    336      -0.0193      2.00000
    337      -0.0093      2.00000
    338       0.0032      2.00000
    339       0.0396      2.00000
    340       0.0543      2.00000
    341       0.0594      2.00000
    342       0.0879      2.00000
    343       0.0973      2.00000
    344       0.1167      2.00000
    345       0.1484      2.00000
    346       0.1829      2.00000
    347       0.1878      2.00000
    348       0.2050      2.00000
    349       0.2174      2.00000
    350       0.2377      2.00000
    351       0.2463      2.00000
    352       0.2742      2.00000
    353       0.2998      2.00000
    354       0.3268      2.00000
    355       0.3322      2.00000
    356       0.3731      2.00000
    357       0.3958      2.00000
    358       0.4173      2.00000
    359       0.4387      2.00000
    360       0.4683      2.00000
    361       0.4846      2.00000
    362       0.5124      2.00000
    363       0.5347      2.00000
    364       0.5621      2.00000
    365       0.6278      2.00000
    366       0.6709      2.00000
    367       0.6929      2.00000
    368       0.7012      2.00000
    369       0.7146      2.00000
    370       0.8006      2.00000
    371       0.8476      2.00000
    372       0.8830      2.00000
    373       0.9174      2.00000
    374       0.9269      2.00000
    375       0.9588      2.00000
    376       1.0079      2.00000
    377       1.0442      2.00000
    378       1.0674      2.00000
    379       1.0789      2.00000
    380       1.0868      2.00000
    381       1.0951      2.00000
    382       1.1128      2.00000
    383       1.1219      2.00000
    384       1.1493      2.00000
    385       1.1939      2.00000
    386       1.2020      2.00000
    387       1.2208      2.00000
    388       1.2286      2.00000
    389       1.2413      2.00000
    390       1.2615      2.00000
    391       1.2694      2.00000
    392       1.2878      2.00000
    393       1.3063      2.00000
    394       1.3197      2.00000
    395       1.3292      2.00000
    396       1.3319      2.00000
    397       1.3429      2.00000
    398       1.3681      2.00000
    399       1.3868      2.00000
    400       1.4038      2.00000
    401       1.4050      2.00000
    402       1.4107      2.00000
    403       1.4341      2.00000
    404       1.4456      2.00000
    405       1.4687      2.00000
    406       1.4786      2.00000
    407       1.4838      2.00000
    408       1.4931      2.00000
    409       1.5084      2.00000
    410       1.5157      2.00000
    411       1.5608      2.00000
    412       1.5630      2.00000
    413       1.5806      2.00000
    414       1.5900      2.00000
    415       1.5983      2.00000
    416       1.6189      2.00000
    417       1.6325      2.00000
    418       1.6491      2.00000
    419       1.6810      2.00000
    420       1.7130      2.00000
    421       1.7137      2.00000
    422       1.7297      2.00000
    423       1.7498      2.00000
    424       1.7648      2.00000
    425       1.7799      2.00000
    426       1.7993      2.00000
    427       1.8257      2.00000
    428       1.8850      2.00000
    429       1.9220      2.00000
    430       1.9405      2.00000
    431       1.9947      2.00000
    432       2.0291      2.00000
    433       7.5513      0.00000
    434       7.9486      0.00000
    435       8.0402      0.00000
    436       8.0990      0.00000
    437       8.1359      0.00000
    438       8.1645      0.00000
    439       8.3308      0.00000
    440       8.3487      0.00000
    441       8.4021      0.00000
    442       8.4332      0.00000
    443       8.4917      0.00000
    444       8.5148      0.00000
    445       8.5402      0.00000
    446       8.5750      0.00000
    447       8.6335      0.00000
    448       8.6497      0.00000
    449       8.6528      0.00000
    450       8.6876      0.00000
    451       8.7416      0.00000
    452       8.7474      0.00000
    453       8.7639      0.00000
    454       8.8009      0.00000
    455       8.8220      0.00000
    456       8.8321      0.00000
    457       8.8513      0.00000
    458       8.8766      0.00000
    459       8.9073      0.00000
    460       8.9297      0.00000
    461       8.9509      0.00000
    462       8.9803      0.00000
    463       8.9857      0.00000
    464       9.0056      0.00000
    465       9.0233      0.00000
    466       9.0455      0.00000
    467       9.0599      0.00000
    468       9.0985      0.00000
    469       9.1010      0.00000
    470       9.1220      0.00000
    471       9.1473      0.00000
    472       9.1571      0.00000
    473       9.1735      0.00000
    474       9.1816      0.00000
    475       9.1990      0.00000
    476       9.2227      0.00000
    477       9.2275      0.00000
    478       9.2380      0.00000
    479       9.2658      0.00000
    480       9.2789      0.00000
    481       9.2971      0.00000
    482       9.2978      0.00000
    483       9.3078      0.00000
    484       9.3266      0.00000
    485       9.3338      0.00000
    486       9.3574      0.00000
    487       9.3710      0.00000
    488       9.3805      0.00000
    489       9.3980      0.00000
    490       9.4201      0.00000
    491       9.4258      0.00000
    492       9.4385      0.00000
    493       9.4545      0.00000
    494       9.4719      0.00000
    495       9.4841      0.00000
    496       9.5071      0.00000
    497       9.5286      0.00000
    498       9.5357      0.00000
    499       9.5505      0.00000
    500       9.5642      0.00000
    501       9.5698      0.00000
    502       9.5761      0.00000
    503       9.5898      0.00000
    504       9.6049      0.00000
    505       9.6155      0.00000
    506       9.6359      0.00000
    507       9.6607      0.00000
    508       9.6693      0.00000
    509       9.6710      0.00000
    510       9.6848      0.00000
    511       9.7012      0.00000
    512       9.7237      0.00000
    513       9.7291      0.00000
    514       9.7417      0.00000
    515       9.7487      0.00000
    516       9.7598      0.00000
    517       9.7806      0.00000
    518       9.7917      0.00000
    519       9.8165      0.00000
    520       9.8451      0.00000
    521       9.8504      0.00000
    522       9.8685      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.591  -0.053  -0.035  10.338   0.070
 -0.043   0.054   0.020  -0.053  -8.543  -0.026   0.070  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.148   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.273   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.038   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.038  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16960.85630-16745.99734-15824.89951    25.97209    13.01596     1.30274
  Hartree  5551.72763  5650.07572  6121.49569     9.40729    16.30142     5.18354
  E(xc)   -4053.94904 -4053.15910 -4048.91815     0.21503     0.09660     0.00375
  Local   -1868.29594 -2154.61834 -3506.70398   -25.34619   -34.50833    -8.56617
  n-local -2182.87168 -2181.46392 -2199.64223     0.89136     0.16143     0.37598
  augment  1164.27539  1162.60948  1166.09446    -0.79359     0.38298     0.08367
  Kinetic 15137.56454 15107.42395 15078.89739   -14.52170     4.71539     1.49542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.50192   -51.22607   -49.77284    -4.17572     0.16546    -0.12106
  in kB     -47.42872   -50.09260   -48.67152    -4.08333     0.16180    -0.11838
  external pressure =      -48.73 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
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.413E+01 0.101E+03   -.112E+03 0.535E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   -.545E-04 -.124E-03 0.415E-03
   0.100E+03 0.379E+01 0.105E+03   -.120E+03 0.364E+01 -.132E+03   0.194E+02 -.743E+01 0.268E+02   -.145E-03 -.395E-03 -.105E-02
   0.105E+03 0.795E+01 0.906E+02   -.122E+03 0.180E+01 -.117E+03   0.170E+02 -.975E+01 0.263E+02   0.126E-03 -.197E-03 0.598E-03
   -.898E+02 0.218E+01 -.970E+02   0.106E+03 -.132E+02 0.124E+03   -.162E+02 0.110E+02 -.266E+02   -.642E-04 -.313E-03 -.828E-03
   -.108E+03 -.648E+01 -.110E+03   0.126E+03 -.234E+01 0.138E+03   -.174E+02 0.883E+01 -.283E+02   -.401E-03 -.423E-03 0.150E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.914E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.239E-03 -.200E-03 0.641E-03
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.638E+00 0.199E+02 0.267E+02   0.204E-03 0.206E-04 0.484E-03
   -.636E+02 0.843E+02 0.102E+03   0.667E+02 -.105E+03 -.129E+03   -.306E+01 0.209E+02 0.268E+02   0.454E-03 0.339E-03 -.886E-03
   -.674E+02 0.902E+02 0.822E+02   0.674E+02 -.111E+03 -.107E+03   -.781E-02 0.207E+02 0.249E+02   0.180E-04 -.292E-04 0.503E-03
   0.447E+02 -.768E+02 -.909E+02   -.430E+02 0.963E+02 0.117E+03   -.166E+01 -.195E+02 -.261E+02   0.442E-03 0.117E-03 -.606E-03
   0.694E+02 -.917E+02 -.109E+03   -.721E+02 0.112E+03 0.136E+03   0.268E+01 -.207E+02 -.274E+02   0.422E-03 -.284E-03 0.992E-04
   0.454E+02 -.760E+02 -.100E+03   -.446E+02 0.958E+02 0.128E+03   -.782E+00 -.198E+02 -.274E+02   0.286E-03 -.139E-03 0.659E-03
   -.425E+02 -.833E+02 0.999E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.118E-03 0.238E-03 0.504E-03
   -.423E+02 -.897E+02 0.101E+03   0.596E+02 0.101E+03 -.128E+03   -.173E+02 -.118E+02 0.269E+02   -.481E-03 0.356E-03 -.104E-02
   -.504E+02 -.930E+02 0.982E+02   0.679E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   -.155E-03 0.312E-03 0.452E-03
   0.432E+02 0.747E+02 -.102E+03   -.605E+02 -.830E+02 0.129E+03   0.174E+02 0.833E+01 -.268E+02   -.135E-03 0.550E-03 -.781E-03
   0.566E+02 0.819E+02 -.119E+03   -.726E+02 -.936E+02 0.144E+03   0.160E+02 0.117E+02 -.253E+02   -.275E-04 0.375E-03 -.222E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.956E+01 -.275E+02   -.952E-05 0.350E-03 0.567E-03
   -.933E+02 -.380E+01 0.101E+03   0.111E+03 -.554E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   -.816E-04 -.258E-03 0.185E-03
   -.924E+02 0.590E+01 0.973E+02   0.110E+03 -.155E+02 -.125E+03   -.178E+02 0.962E+01 0.280E+02   -.315E-03 -.573E-03 -.172E-02
   -.917E+02 -.146E+01 0.102E+03   0.109E+03 -.817E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   -.153E-03 -.371E-03 0.124E-02
   0.875E+02 -.837E+00 -.101E+03   -.104E+03 0.115E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   -.967E-04 -.109E-03 0.347E-03
   0.857E+02 -.250E+01 -.927E+02   -.101E+03 0.141E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   0.141E-03 -.489E-04 -.142E-02
   0.878E+02 0.159E+01 -.989E+02   -.105E+03 0.888E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.176E-04 -.278E-03 0.146E-02
   0.523E+02 -.783E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.608E+00 -.200E+02 0.273E+02   0.388E-03 -.285E-04 -.760E-04
   0.535E+02 -.757E+02 0.937E+02   -.540E+02 0.951E+02 -.122E+03   0.511E+00 -.194E+02 0.284E+02   0.522E-03 -.248E-03 -.160E-02
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.964E+02 -.131E+03   0.127E+00 -.196E+02 0.266E+02   0.408E-03 0.187E-04 0.120E-02
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.945E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   0.266E-03 0.238E-04 0.338E-03
   -.511E+02 0.772E+02 -.843E+02   0.491E+02 -.963E+02 0.110E+03   0.203E+01 0.191E+02 -.261E+02   -.377E-04 0.993E-04 -.140E-02
   -.460E+02 0.705E+02 -.989E+02   0.454E+02 -.899E+02 0.127E+03   0.558E+00 0.194E+02 -.284E+02   0.236E-03 0.164E-03 0.147E-02
   0.401E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   -.164E-03 0.361E-03 0.195E-03
   0.516E+02 0.584E+02 0.926E+02   -.692E+02 -.634E+02 -.121E+03   0.176E+02 0.508E+01 0.288E+02   0.292E-03 0.118E-02 -.182E-02
   0.430E+02 0.784E+02 0.106E+03   -.599E+02 -.880E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   -.296E-03 0.435E-03 0.120E-02
   -.429E+02 -.756E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.867E+01 -.271E+02   -.226E-03 0.248E-03 0.294E-03
   -.465E+02 -.661E+02 -.106E+03   0.633E+02 0.737E+02 0.133E+03   -.167E+02 -.758E+01 -.263E+02   -.736E-04 0.106E-02 -.133E-02
   -.402E+02 -.744E+02 -.980E+02   0.578E+02 0.825E+02 0.126E+03   -.176E+02 -.810E+01 -.283E+02   -.237E-03 0.700E-04 0.162E-02
   -.651E+02 -.238E+02 0.602E+00   0.908E+02 0.429E+02 -.543E+00   -.258E+02 -.191E+02 -.596E-01   0.902E-04 0.189E-03 0.418E-03
   -.668E+02 -.241E+02 0.207E+01   0.925E+02 0.442E+02 -.172E+01   -.257E+02 -.201E+02 -.346E+00   -.156E-03 0.180E-03 -.163E-02
   -.736E+02 -.202E+02 0.105E+02   0.998E+02 0.385E+02 -.111E+02   -.261E+02 -.183E+02 0.578E+00   0.266E-03 0.304E-03 0.116E-02
   0.666E+02 0.234E+02 0.186E+01   -.926E+02 -.421E+02 -.186E+01   0.260E+02 0.187E+02 0.841E-03   0.147E-03 0.227E-03 -.381E-03
   0.774E+02 0.174E+02 -.232E+01   -.101E+03 -.390E+02 0.208E+01   0.238E+02 0.216E+02 0.233E+00   -.205E-03 -.793E-05 -.809E-03
   0.618E+02 0.237E+02 -.557E+00   -.875E+02 -.429E+02 0.937E+00   0.257E+02 0.192E+02 -.380E+00   0.120E-03 0.135E-03 0.118E-02
   0.521E+02 -.414E+02 -.122E+01   -.816E+02 0.541E+02 0.134E+01   0.295E+02 -.127E+02 -.115E+00   -.137E-03 0.405E-04 0.474E-03
   0.530E+02 -.408E+02 0.183E+01   -.828E+02 0.535E+02 -.218E+01   0.297E+02 -.127E+02 0.359E+00   0.248E-03 0.212E-03 -.166E-02
   0.517E+02 -.418E+02 0.719E+00   -.808E+02 0.554E+02 0.472E-01   0.291E+02 -.136E+02 -.765E+00   -.214E-03 0.144E-03 0.125E-02
   -.513E+02 0.441E+02 0.738E+00   0.805E+02 -.569E+02 -.122E+01   -.292E+02 0.128E+02 0.482E+00   -.150E-03 0.221E-03 -.262E-03
   -.568E+02 0.232E+02 -.730E+01   0.872E+02 -.350E+02 0.723E+01   -.304E+02 0.118E+02 0.666E-01   0.453E-03 0.191E-03 -.996E-03
   -.518E+02 0.438E+02 0.162E+01   0.812E+02 -.565E+02 -.153E+01   -.295E+02 0.127E+02 -.882E-01   -.175E-03 0.151E-03 0.117E-02
   0.108E+02 0.666E+02 -.323E-01   -.701E+01 -.985E+02 0.131E+00   -.377E+01 0.319E+02 -.984E-01   0.241E-03 -.139E-03 0.376E-03
   -.345E+01 0.674E+02 -.648E+01   0.855E+01 -.997E+02 0.742E+01   -.509E+01 0.323E+02 -.936E+00   0.206E-03 0.603E-04 -.159E-02
   0.175E+02 0.701E+02 -.281E+01   -.143E+02 -.102E+03 0.373E+01   -.322E+01 0.317E+02 -.919E+00   0.135E-03 -.129E-03 0.129E-02
   -.959E+01 -.680E+02 -.142E+01   0.596E+01 0.999E+02 0.150E+01   0.363E+01 -.319E+02 -.850E-01   0.221E-03 -.307E-04 -.282E-03
   0.137E+02 -.562E+02 -.313E+01   -.208E+02 0.874E+02 0.287E+01   0.709E+01 -.312E+02 0.261E+00   -.651E-04 0.194E-03 -.802E-03
   -.961E+01 -.667E+02 0.316E+01   0.576E+01 0.986E+02 -.316E+01   0.385E+01 -.319E+02 0.228E-02   0.953E-04 -.129E-03 0.114E-02
   -.858E+02 0.132E+02 0.217E+01   0.114E+03 0.164E+01 -.282E+01   -.285E+02 -.148E+02 0.650E+00   0.275E-03 -.145E-03 0.308E-03
   -.794E+02 0.882E+01 0.164E+02   0.107E+03 0.676E+01 -.194E+02   -.277E+02 -.156E+02 0.296E+01   0.182E-03 -.288E-03 -.153E-02
   -.875E+02 0.135E+02 -.315E+01   0.116E+03 0.136E+01 0.330E+01   -.289E+02 -.148E+02 -.148E+00   0.189E-03 -.322E-03 0.112E-02
   0.843E+02 -.134E+02 0.249E+01   -.113E+03 -.143E+01 -.328E+01   0.285E+02 0.149E+02 0.787E+00   0.347E-03 -.298E-03 -.145E-03
   0.696E+02 0.766E+01 0.303E+01   -.962E+02 -.243E+02 -.363E+01   0.266E+02 0.167E+02 0.601E+00   0.638E-04 -.330E-03 -.517E-03
   0.854E+02 -.126E+02 0.661E+01   -.114E+03 -.224E+01 -.735E+01   0.283E+02 0.149E+02 0.740E+00   0.167E-03 -.322E-03 0.984E-03
   0.319E+02 -.811E+02 0.384E+01   -.589E+02 0.983E+02 -.470E+01   0.270E+02 -.172E+02 0.857E+00   0.149E-03 0.261E-03 0.324E-03
   0.402E+02 -.760E+02 0.768E+01   -.678E+02 0.926E+02 -.998E+01   0.276E+02 -.166E+02 0.230E+01   0.167E-03 0.349E-03 -.155E-02
   0.318E+02 -.850E+02 0.514E+01   -.591E+02 0.103E+03 -.588E+01   0.273E+02 -.177E+02 0.736E+00   0.153E-03 0.360E-03 0.106E-02
   -.349E+02 0.829E+02 0.194E+01   0.621E+02 -.100E+03 -.253E+01   -.272E+02 0.176E+02 0.590E+00   0.377E-03 0.191E-03 -.221E-03
   -.559E+02 0.550E+02 -.174E+02   0.841E+02 -.687E+02 0.190E+02   -.282E+02 0.137E+02 -.154E+01   0.248E-03 0.189E-03 -.439E-03
   -.317E+02 0.804E+02 0.292E+01   0.587E+02 -.977E+02 -.307E+01   -.270E+02 0.173E+02 0.148E+00   0.230E-03 0.263E-03 0.101E-02
   0.555E+02 0.674E+02 0.222E+01   -.569E+02 -.995E+02 -.302E+01   0.141E+01 0.321E+02 0.804E+00   -.244E-03 0.121E-03 0.355E-03
   0.575E+02 0.674E+02 0.107E+02   -.594E+02 -.993E+02 -.122E+02   0.191E+01 0.319E+02 0.150E+01   -.244E-03 0.502E-03 -.139E-02
   0.626E+02 0.680E+02 0.922E+01   -.648E+02 -.100E+03 -.105E+02   0.212E+01 0.321E+02 0.126E+01   -.377E-03 -.211E-04 0.908E-03
   -.546E+02 -.671E+02 0.353E+01   0.561E+02 0.991E+02 -.466E+01   -.145E+01 -.320E+02 0.113E+01   -.242E-03 0.427E-04 -.127E-03
   -.449E+02 -.643E+02 -.289E+02   0.457E+02 0.960E+02 0.348E+02   -.750E+00 -.317E+02 -.593E+01   -.156E-03 0.288E-03 -.232E-03
   -.533E+02 -.675E+02 0.175E+01   0.546E+02 0.995E+02 -.172E+01   -.136E+01 -.320E+02 -.274E-01   -.310E-03 0.103E-03 0.104E-02
   -.641E-01 0.145E+00 0.301E+02   0.396E-01 -.824E-02 -.630E+02   0.251E-01 -.136E+00 0.329E+02   -.941E-04 -.293E-04 0.371E-03
   -.168E+02 -.359E+02 0.279E+02   0.279E+02 0.606E+02 -.465E+02   -.111E+02 -.246E+02 0.187E+02   -.770E-03 -.130E-02 0.363E-03
   0.424E-01 0.204E+01 0.505E+02   -.430E+00 -.243E+01 -.829E+02   0.387E+00 0.392E+00 0.325E+02   -.107E-03 -.104E-03 0.144E-02
   0.195E-01 -.226E+01 0.233E+02   0.331E+00 0.319E+01 -.562E+02   -.349E+00 -.932E+00 0.329E+02   -.148E-03 0.728E-05 -.643E-03
   0.348E+02 0.791E+02 -.486E+02   -.466E+02 -.109E+03 0.646E+02   0.118E+02 0.296E+02 -.161E+02   -.620E-03 -.115E-02 -.250E-02
   0.333E-01 0.282E+00 0.303E+02   -.263E+00 -.496E+00 -.631E+02   0.230E+00 0.214E+00 0.328E+02   -.768E-04 -.593E-04 0.104E-02
   0.107E+03 0.457E+02 0.282E+01   -.105E+03 -.465E+02 -.282E+01   -.195E+01 0.810E+00 -.517E-02   -.344E-03 0.347E-03 0.692E-03
   0.112E+03 0.573E+02 0.119E+02   -.110E+03 -.569E+02 -.121E+02   -.256E+01 -.442E+00 0.187E+00   -.272E-03 0.821E-03 -.292E-02
   0.115E+03 0.359E+02 0.423E+02   -.113E+03 -.372E+02 -.408E+02   -.189E+01 0.128E+01 -.160E+01   -.177E-03 0.675E-03 0.238E-02
   -.105E+03 -.443E+02 -.365E+01   0.103E+03 0.451E+02 0.328E+01   0.190E+01 -.843E+00 0.372E+00   -.624E-03 0.455E-04 -.584E-03
   -.126E+03 -.669E+02 -.627E+01   0.123E+03 0.660E+02 0.720E+01   0.320E+01 0.950E+00 -.927E+00   -.630E-03 -.344E-03 -.180E-02
   -.107E+03 -.482E+02 0.112E+02   0.105E+03 0.490E+02 -.108E+02   0.201E+01 -.730E+00 -.449E+00   -.428E-03 0.101E-03 0.209E-02
   -.964E+02 0.703E+02 0.296E+01   0.961E+02 -.682E+02 -.296E+01   0.328E+00 -.210E+01 0.299E-04   -.119E-03 -.530E-03 0.722E-03
   -.100E+03 0.648E+02 0.107E+01   0.991E+02 -.628E+02 -.185E+01   0.982E+00 -.202E+01 0.788E+00   -.125E-03 -.101E-02 -.284E-02
   -.103E+03 0.723E+02 0.282E+02   0.103E+03 -.703E+02 -.273E+02   0.240E-01 -.201E+01 -.953E+00   -.453E-03 -.618E-03 0.213E-02
   0.935E+02 -.750E+02 -.340E+01   -.932E+02 0.729E+02 0.299E+01   -.278E+00 0.215E+01 0.408E+00   -.751E-04 -.477E-03 -.669E-03
   0.108E+03 -.438E+02 -.166E+02   -.106E+03 0.418E+02 0.167E+02   -.214E+01 0.197E+01 -.566E-01   0.950E-03 -.549E-03 -.150E-02
   0.928E+02 -.690E+02 0.119E+02   -.925E+02 0.670E+02 -.115E+02   -.345E+00 0.208E+01 -.445E+00   0.122E-03 -.538E-03 0.207E-02
   -.105E+02 -.118E+03 0.381E+01   0.887E+01 0.116E+03 -.379E+01   0.161E+01 0.132E+01 -.162E-01   0.190E-03 -.779E-04 0.660E-03
   0.147E+02 -.116E+03 -.590E+01   -.152E+02 0.114E+03 0.505E+01   0.540E+00 0.208E+01 0.855E+00   -.138E-03 -.110E-03 -.258E-02
   -.141E+02 -.124E+03 0.307E+02   0.123E+02 0.123E+03 -.299E+02   0.182E+01 0.120E+01 -.770E+00   0.614E-03 -.187E-03 0.215E-02
   0.106E+02 0.118E+03 -.582E+01   -.897E+01 -.116E+03 0.539E+01   -.166E+01 -.138E+01 0.439E+00   0.349E-03 0.188E-03 -.638E-03
   -.538E+02 0.106E+03 -.101E+02   0.528E+02 -.103E+03 0.105E+02   0.103E+01 -.255E+01 -.404E+00   -.394E-03 0.756E-03 -.154E-02
   0.119E+02 0.116E+03 0.119E+02   -.103E+02 -.114E+03 -.114E+02   -.160E+01 -.138E+01 -.486E+00   0.174E-03 0.259E-03 0.207E-02
   -.736E+01 0.301E+01 -.580E+02   0.742E+01 -.303E+01 0.577E+02   -.652E-01 0.151E-01 0.319E+00   0.286E-03 -.118E-03 -.176E-02
   0.258E+01 0.183E+02 -.442E+02   -.229E+01 -.182E+02 0.447E+02   -.289E+00 -.263E-01 -.499E+00   0.159E-03 0.590E-05 0.943E-03
   0.194E+00 0.232E+01 -.487E+02   -.151E+00 -.227E+01 0.490E+02   -.429E-01 -.490E-01 -.303E+00   0.505E-04 -.676E-04 0.145E-02
   0.112E+02 0.543E+01 0.439E+02   -.111E+02 -.522E+01 -.445E+02   -.137E+00 -.208E+00 0.613E+00   0.339E-04 0.172E-05 -.179E-02
   0.944E+01 -.130E+02 0.546E+02   -.968E+01 0.129E+02 -.538E+02   0.234E+00 0.662E-01 -.760E+00   0.475E-04 0.407E-04 0.660E-03
   0.953E+00 -.358E+00 0.551E+02   -.915E+00 0.339E+00 -.551E+02   -.376E-01 0.193E-01 -.748E-02   0.546E-04 0.572E-04 0.145E-02
   0.294E+01 -.538E+00 -.621E+02   -.287E+01 0.505E+00 0.618E+02   -.683E-01 0.343E-01 0.301E+00   0.718E-05 0.974E-04 0.300E-04
   0.657E+01 -.175E+02 -.582E+02   -.702E+01 0.173E+02 0.578E+02   0.445E+00 0.163E+00 0.372E+00   -.639E-04 0.941E-04 -.290E-02
   0.207E+01 0.371E+01 -.315E+02   -.196E+01 -.359E+01 0.326E+02   -.113E+00 -.113E+00 -.105E+01   0.131E-03 -.197E-04 0.260E-02
   -.532E+01 0.203E+01 0.438E+02   0.526E+01 -.202E+01 -.443E+02   0.668E-01 -.670E-02 0.530E+00   0.186E-03 -.192E-03 0.866E-04
   -.123E+02 -.110E+02 0.258E+02   0.121E+02 0.105E+02 -.269E+02   0.226E+00 0.536E+00 0.114E+01   0.225E-03 0.696E-04 -.315E-02
   0.291E+01 0.310E+01 0.735E+02   -.280E+01 -.304E+01 -.728E+02   -.107E+00 -.698E-01 -.658E+00   0.281E-04 0.109E-03 0.230E-02
   0.102E+02 0.413E+02 0.993E+00   -.112E+02 -.405E+02 -.879E+00   0.997E+00 -.742E+00 -.113E+00   0.140E-03 -.548E-03 0.281E-03
   0.710E+01 0.371E+02 0.552E+01   -.825E+01 -.367E+02 -.544E+01   0.114E+01 -.434E+00 -.779E-01   0.184E-03 -.639E-03 -.139E-02
   0.114E+02 0.432E+02 -.931E+00   -.124E+02 -.422E+02 0.142E+01   0.101E+01 -.936E+00 -.491E+00   0.150E-03 -.676E-03 0.110E-02
   -.867E+01 -.417E+02 0.164E+01   0.970E+01 0.408E+02 -.174E+01   -.103E+01 0.828E+00 0.956E-01   0.138E-03 -.576E-03 -.247E-03
   -.146E+02 -.310E+02 -.135E+01   0.164E+02 0.300E+02 0.137E+01   -.179E+01 0.101E+01 -.166E-01   -.612E-04 -.583E-03 -.692E-03
   -.864E+01 -.415E+02 0.337E+01   0.970E+01 0.408E+02 -.307E+01   -.107E+01 0.772E+00 -.305E+00   -.181E-04 -.479E-03 0.109E-02
   -.411E+02 -.131E+02 0.147E+01   0.410E+02 0.118E+02 -.137E+01   0.147E+00 0.129E+01 -.102E+00   0.428E-03 0.359E-03 0.331E-03
   -.439E+02 -.776E+01 0.559E+01   0.439E+02 0.685E+01 -.574E+01   0.528E-01 0.913E+00 0.150E+00   0.555E-03 0.345E-03 -.156E-02
   -.463E+02 -.174E+02 0.899E+00   0.458E+02 0.160E+02 -.262E+00   0.541E+00 0.144E+01 -.638E+00   0.448E-03 0.334E-03 0.114E-02
   0.422E+02 0.142E+02 0.339E+01   -.419E+02 -.129E+02 -.357E+01   -.334E+00 -.127E+01 0.178E+00   0.449E-03 0.351E-04 -.409E-03
   0.461E+02 -.979E+00 -.618E+01   -.462E+02 0.303E+01 0.598E+01   0.618E-01 -.206E+01 0.210E+00   0.422E-03 0.150E-03 -.650E-03
   0.402E+02 0.121E+02 0.306E+01   -.401E+02 -.108E+02 -.276E+01   -.138E+00 -.128E+01 -.301E+00   0.409E-03 0.154E-03 0.112E-02
   0.315E+02 -.286E+02 0.322E+00   -.304E+02 0.291E+02 -.205E+00   -.113E+01 -.507E+00 -.117E+00   -.465E-03 0.307E-03 0.409E-03
   0.256E+02 -.254E+02 -.103E+01   -.250E+02 0.261E+02 0.260E+00   -.578E+00 -.680E+00 0.775E+00   -.591E-03 0.549E-03 -.151E-02
   0.328E+02 -.287E+02 0.440E+01   -.316E+02 0.291E+02 -.377E+01   -.112E+01 -.410E+00 -.632E+00   -.591E-03 0.389E-03 0.105E-02
   -.310E+02 0.277E+02 -.435E+00   0.298E+02 -.283E+02 0.301E+00   0.123E+01 0.548E+00 0.135E+00   -.426E-03 0.513E-03 -.262E-03
   -.178E+02 0.175E+02 -.155E+02   0.175E+02 -.177E+02 0.137E+02   0.267E+00 0.217E+00 0.174E+01   -.248E-03 0.640E-03 -.934E-03
   -.307E+02 0.295E+02 0.307E+01   0.296E+02 -.300E+02 -.267E+01   0.116E+01 0.510E+00 -.401E+00   -.329E-03 0.362E-03 0.119E-02
   0.781E+00 0.912E+00 -.774E+02   -.864E+00 -.112E+01 0.852E+02   0.843E-01 0.210E+00 -.783E+01   -.426E-04 -.889E-05 -.212E-03
   -.107E+02 -.173E+02 -.349E+02   0.126E+02 0.221E+02 0.383E+02   -.194E+01 -.481E+01 -.337E+01   0.125E-04 0.733E-04 -.104E-03
   -.283E+00 -.279E+00 -.755E+02   0.328E+00 0.326E+00 0.833E+02   -.451E-01 -.467E-01 -.785E+01   -.105E-04 -.861E-05 0.158E-03
   0.119E-01 0.357E+00 -.751E+02   -.116E-01 -.389E+00 0.829E+02   0.184E-03 0.331E-01 -.786E+01   -.230E-04 -.115E-04 0.517E-04
   -.155E+01 -.707E+01 0.567E+02   0.185E+01 0.809E+01 -.639E+02   -.309E+00 -.104E+01 0.712E+01   -.514E-04 -.890E-04 -.368E-03
   -.596E+00 -.190E+00 -.713E+02   0.667E+00 0.246E+00 0.792E+02   -.702E-01 -.548E-01 -.787E+01   -.173E-04 -.120E-04 0.314E-03
   0.194E+02 0.406E+02 -.412E+02   -.221E+02 -.466E+02 0.455E+02   0.264E+01 0.591E+01 -.433E+01   -.311E-04 -.120E-04 -.254E-03
 -----------------------------------------------------------------------------------------------
   -.130E+01 -.245E+01 -.995E+02   -.217E-12 0.142E-12 0.675E-12   0.130E+01 0.245E+01 0.994E+02   0.119E-02 0.181E-02 0.392E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84448      0.67979      0.43202         0.000148      0.000656     -0.000058
      2.73313      0.59817      7.40256        -0.005269     -0.001673      0.002865
      2.89792      0.69462     14.24439        -0.000906     -0.000164      0.000164
      1.86686      7.53599      6.39203         0.002202      0.002661      0.001316
      2.00104      7.57971     13.29161        -0.001273      0.000961      0.000667
      1.87141      7.54817     20.21866        -0.000593      0.000136      0.000387
      7.54643      2.10780      0.43601         0.001090      0.000278      0.000112
      7.61009      2.08517      7.37557         0.005094     -0.000473      0.003874
      7.48714      2.11490     14.26600         0.000666     -0.001741     -0.000215
     -2.65970      6.11638      6.37083         0.001244      0.001854      0.000209
     -2.84816      6.21967     13.26448        -0.000340     -0.000144     -0.000821
     -2.70497      6.12972     20.21281         0.000804      0.000535      0.000261
      3.94346      5.46860      0.43920         0.000119      0.001279      0.000334
      3.96715      5.54647      7.38525         0.001859      0.003016      0.000262
      3.95477      5.46221     14.28148         0.000902      0.004286      0.000975
      0.82280      2.87282      6.41299         0.001088      0.000981      0.002724
      0.77594      2.45348     13.09618        -0.000513     -0.007985     -0.006057
      0.82354      2.84057     20.20175         0.000084     -0.000653     -0.000972
      1.94129      7.59127      3.89326         0.000260      0.001358      0.000814
      2.00803      7.56882     10.80014        -0.008943     -0.003777     -0.001440
      1.94429      7.58486     17.71996         0.000923      0.000410      0.000213
      2.90333      0.72097      2.93380         0.000727      0.001147      0.000595
      2.96464      0.74619      9.88560         0.000219      0.001178      0.000817
      2.87928      0.72028     16.75028        -0.000549      0.001597     -0.000225
     -2.75118      6.14383      3.87484         0.002759      0.000830     -0.000173
     -2.76324      6.14297     10.78083         0.008946     -0.003799     -0.001363
     -2.74986      6.13825     17.71043        -0.000311      0.000594     -0.000008
      7.46681      2.14700      2.93629         0.000296      0.000943      0.000832
      7.36872      2.22031      9.85531        -0.000843      0.002862      0.001602
      7.48134      2.17973     16.76402        -0.000371      0.000345      0.000441
      0.82658      2.76758      3.90776        -0.000013     -0.000179      0.001813
      0.85010      2.98265     10.67042         0.004165      0.008764     -0.005577
      0.82542      2.82617     17.69689         0.000221      0.000626     -0.001315
      3.95225      5.38268      2.94043         0.000600      0.000511      0.000651
      3.94202      5.42299      9.88905         0.000475      0.008712     -0.001620
      3.94137      5.33107     16.77863         0.000286     -0.003343      0.001855
     -0.84263      4.01859      1.68359         0.001675      0.001264      0.000630
     -0.89261      4.06816      8.59939         0.000135      0.003965      0.001322
     -0.82421      4.00667     15.45137         0.002161     -0.000080     -0.000679
      5.61864      4.25432      5.13626         0.001705      0.002509     -0.000386
      5.69360      4.17682     12.04990        -0.000585      0.001874     -0.001004
      5.62483      4.24156     18.96874         0.001045      0.000902      0.000698
      1.70881      5.51763      1.68954        -0.000937      0.001313      0.000975
      1.71816      5.55387      8.60861        -0.000268      0.003593     -0.001534
      1.71202      5.54499     15.51677        -0.001159      0.002682      0.001720
      3.05854      2.72319      5.15343        -0.000317      0.000461      0.001235
      3.06405      2.69017     11.99696         0.001658      0.002658     -0.001500
      3.06329      2.74310     18.94860        -0.000878      0.000830     -0.000112
     -0.85979      6.98890      1.68152         0.001113     -0.000085      0.000409
     -0.84974      6.97943      8.63698         0.000757      0.000508      0.000684
     -0.86478      6.99351     15.51397        -0.000986     -0.000372      0.001668
      5.64829      1.28190      5.14795         0.001280      0.001053      0.001195
      5.65853      1.25358     12.03786        -0.000247      0.000069     -0.000113
      5.63929      1.27908     18.95524         0.000272     -0.000254      0.000105
      5.02721      1.02806      1.64315         0.000643      0.001126      0.000069
      4.99588      1.03409      8.47319        -0.003147      0.002005     -0.002714
      5.04046      1.02916     15.50225        -0.000548      0.000304      0.000028
     -0.25126      7.24546      5.09664         0.000787      0.001468      0.002438
     -0.14537      7.18807     12.04185        -0.005479      0.001593      0.004880
     -0.24692      7.23845     18.91442        -0.000176      0.000407     -0.000482
      6.14905      3.83164      1.63411         0.000684      0.000947     -0.000088
      6.11955      3.84226      8.45306         0.001326     -0.000035     -0.002009
      6.15157      3.86675     15.46145         0.000474      0.000827     -0.001529
     -1.36888      4.41148      5.08580         0.001223      0.000668      0.001318
     -1.35089      4.54071     12.11468         0.000474     -0.004413      0.004939
     -1.36926      4.43114     18.94012         0.000508      0.000287      0.000186
      3.15203      3.39746      1.64062         0.000024      0.000639      0.000346
      3.16112      3.43835      8.54084         0.001758      0.003523      0.001722
      3.10351      3.39109     15.42134        -0.001919      0.000251     -0.003461
      1.62181      4.84955      5.10007         0.000607      0.000547      0.001141
      1.60444      4.75374     12.26753         0.001338      0.001468      0.006913
      1.61570      4.86228     18.94286        -0.000321      0.000256      0.000714
      4.77609      8.26539      1.91199         0.000461      0.000906      0.000753
      4.73636      8.22500      9.07901         0.001047      0.005289      0.013681
      4.76711      8.26537     15.85506        -0.000391     -0.000170      0.001588
      4.77680      8.25402      5.36807         0.001023      0.001391     -0.001354
      0.08493      0.25190     11.86747        -0.005711     -0.012702     -0.014266
      4.77653      8.26438     19.16312         0.000042      0.000068      0.000128
      1.19322      2.06411      1.66201         0.000394      0.000813      0.000350
      1.18432      2.03700      8.55916         0.000083      0.000341      0.001998
      1.17184      2.02172     15.52249        -0.000748     -0.000521     -0.002940
      3.57546      6.19222      5.10184         0.000382      0.001385     -0.000087
      3.55941      6.12115     12.11953         0.000864      0.004298      0.001893
      3.57407      6.19031     18.96638        -0.000042     -0.000108      0.000242
      2.38460      8.26786      1.66230         0.000445      0.001083      0.000243
      7.10632      0.02130      8.53153        -0.003356      0.002294      0.004001
      7.18794      0.01059     15.54478        -0.000422      0.000126      0.000696
     -2.38885      8.26483      5.09187         0.000846      0.001003     -0.000290
     -2.16139      8.24481     12.04852        -0.005234     -0.000051      0.000717
     -2.37771      8.26757     18.95992         0.000247      0.000706      0.000018
      5.96853      6.19413      1.65766         0.000134      0.000631      0.000031
     -3.46233      6.18632      8.51042         0.008951     -0.001672      0.001802
      5.94190      6.22315     15.53659        -0.000212      0.000067      0.000464
      8.35625      2.05148      5.09526         0.000048      0.000608      0.000369
      7.97393      2.27799     12.04632         0.002699     -0.004682      0.001151
      8.35335      2.06997     18.96263         0.000101      0.000322     -0.000122
      0.01086      5.51369      6.83446         0.001642      0.000942      0.000348
      0.01037      5.57867     13.85100        -0.000737      0.001162      0.001701
      0.00182      5.51939     20.69384         0.000320      0.000963      0.000150
      4.75661      2.77966      6.78655        -0.000083      0.003730     -0.000570
      4.74266      2.73366     13.78873        -0.000170      0.000258     -0.001043
      4.77167      2.74821     20.66585         0.000097      0.000573     -0.000041
      4.77803      2.75199      3.38207         0.000793      0.000932     -0.000193
      4.75483      2.74648     10.25273         0.001095      0.000044      0.001085
      4.77560      2.78057     17.25696        -0.000455      0.001238     -0.000199
     -0.00399      5.51148      3.36889         0.000275      0.001579      0.000642
      0.04792      5.44129     10.30009         0.000868      0.002226      0.002666
     -0.00311      5.49343     17.24285         0.000200     -0.000417      0.000777
      3.67439      0.24682      1.67213         0.000548      0.002350      0.000361
      3.66053      0.23183      8.59236        -0.001680      0.003503      0.000198
      3.68530      0.25467     15.51538        -0.000997      0.002017      0.001085
      1.10399      8.02140      5.12649         0.001348      0.003201      0.001647
      1.18874      8.00272     12.04137        -0.005098      0.002171      0.001619
      1.10560      8.02040     18.95511         0.000091      0.001995      0.000769
      7.50055      3.04823      1.67178        -0.000421      0.000290      0.000473
      7.47541      3.07604      8.55957        -0.000602     -0.000427      0.000462
      7.49062      3.06828     15.49856        -0.000525     -0.001101     -0.000054
     -2.71120      5.20739      5.11027        -0.000273      0.000061     -0.000362
     -2.74363      5.26120     12.05207         0.001103     -0.003665      0.001091
     -2.72126      5.21428     18.96147        -0.001101     -0.000513      0.001049
      3.15428      4.95958      1.67698         0.001577      0.000055      0.000746
      3.16593      5.00158      8.59587         0.003267      0.004678     -0.001099
      3.14195      4.95010     15.50833         0.000515      0.000123      0.001228
      1.61324      3.28744      5.13931         0.001962      0.000251      0.001577
      1.60769      3.21806     12.00011         0.003883      0.000322     -0.002277
      1.61664      3.29947     18.95143         0.001469     -0.000720      0.000357
      4.76638      8.22791      6.34561         0.001024      0.000431     -0.001343
      0.40939      1.07739     12.38939        -0.002989     -0.012498     -0.022023
     -4.76972      8.27034     20.14196         0.000225      0.000559      0.000031
      4.77619      8.26123      2.89025         0.000469      0.000878      0.000824
      0.13910      0.42354     10.87654        -0.012083     -0.029895     -0.019303
     -4.77585      8.27266     16.83465         0.000246      0.000724      0.001502
      4.40533      7.47901      9.62273        -0.017387     -0.046788     -0.008610
 -----------------------------------------------------------------------------------
    total drift:                                0.002860      0.000472     -0.004396


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69148601 eV

  energy  without entropy=     -941.69148601  energy(sigma->0) =     -941.69148601
 
 d Force = 0.3434198E-03[ 0.284E-03, 0.402E-03]  d Energy = 0.3427246E-03 0.695E-06
 d Force = 0.1744401E+00[ 0.174E+00, 0.175E+00]  d Ewald  = 0.1744393E+00 0.834E-06


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.50192     -4.17572     -0.12106
     -4.17572    -51.22607      0.16546
     -0.12106      0.16546    -49.77284
  FORCES: max atom, RMS     0.050651    0.007120
  FORCE total and by dimension    0.082116    0.046788
  Stress total and by dimension   86.538082   51.226075
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.325E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.1715
 eigenvalue spectrum of G is  0.4501  7.8929


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


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

 real space projection operators:
  total allocation   :      61449.50 KBytes
  max/ min on nodes  :       5758.02       4789.38

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.36: real time    8.40


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.5582835E-03  (-0.1430954E+00)
 number of electron     864.0000040 magnetization 
 augmentation part      122.8830013 magnetization 

 Broyden mixing:
  rms(total) = 0.23178E-01    rms(broyden)= 0.23013E-01
  rms(prec ) = 0.23675E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.96530297
  -Hartree energ DENC   =    -17322.77507191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95622195
  PAW double counting   =    101786.08441451  -101782.60054498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.45904515
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69092808 eV

  energy without entropy =     -941.69092808  energy(sigma->0) =     -941.69092808


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




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


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2927279E-02  (-0.3260723E-02)
 number of electron     864.0000040 magnetization 
 augmentation part      122.8830260 magnetization 

 Broyden mixing:
  rms(total) = 0.12316E-01    rms(broyden)= 0.12277E-01
  rms(prec ) = 0.12857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9657
  0.9657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.96530297
  -Hartree energ DENC   =    -17322.70913748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95246401
  PAW double counting   =    101781.78835003  -101778.30668205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.52194737
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69385535 eV

  energy without entropy =     -941.69385535  energy(sigma->0) =     -941.69385535


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  5002
 total energy-change (2. order) : 0.2511375E-03  (-0.9560377E-04)
 number of electron     864.0000040 magnetization 
 augmentation part      122.8830786 magnetization 

 Broyden mixing:
  rms(total) = 0.76384E-02    rms(broyden)= 0.76335E-02
  rms(prec ) = 0.79894E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6313
  1.0200  2.2425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.96530297
  -Hartree energ DENC   =    -17322.67418138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95129082
  PAW double counting   =    101780.32336281  -101776.84283928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.55433469
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69360422 eV

  energy without entropy =     -941.69360422  energy(sigma->0) =     -941.69360422


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) : 0.4547685E-04  (-0.7184055E-04)
 number of electron     864.0000040 magnetization 
 augmentation part      122.8831105 magnetization 

 Broyden mixing:
  rms(total) = 0.21884E-02    rms(broyden)= 0.21848E-02
  rms(prec ) = 0.23260E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4182
  2.2577  0.9985  0.9985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.96530297
  -Hartree energ DENC   =    -17322.64304451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95123266
  PAW double counting   =    101778.03394354  -101774.55513727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.58365066
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69355874 eV

  energy without entropy =     -941.69355874  energy(sigma->0) =     -941.69355874


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.07: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  5969
 total energy-change (2. order) : 0.1798959E-04  (-0.4395862E-05)
 number of electron     864.0000040 magnetization 
 augmentation part      122.8830986 magnetization 

 Broyden mixing:
  rms(total) = 0.87336E-03    rms(broyden)= 0.87285E-03
  rms(prec ) = 0.92876E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3965
  2.3333  1.1691  1.1691  0.9145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.96530297
  -Hartree energ DENC   =    -17322.64231022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95126583
  PAW double counting   =    101777.83180652  -101774.35285597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.58454442
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69354075 eV

  energy without entropy =     -941.69354075  energy(sigma->0) =     -941.69354075


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




----------------------------------------- Iteration   11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.97: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  5470
 total energy-change (2. order) :-0.2034649E-06  (-0.1554694E-05)
 number of electron     864.0000040 magnetization 
 augmentation part      122.8830379 magnetization 

 Broyden mixing:
  rms(total) = 0.41344E-03    rms(broyden)= 0.41306E-03
  rms(prec ) = 0.44391E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4863
  2.5253  0.9908  1.0749  1.4201  1.4201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.96530297
  -Hartree energ DENC   =    -17322.64292678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95138310
  PAW double counting   =    101777.63648510  -101774.15722739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.58435249
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69354095 eV

  energy without entropy =     -941.69354095  energy(sigma->0) =     -941.69354095


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




----------------------------------------- Iteration   11(   7)  ---------------------------------------


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

 eigenvalue-minimisations  :  4570
 total energy-change (2. order) :-0.4325266E-06  (-0.7330081E-06)
 number of electron     864.0000040 magnetization 
 augmentation part      122.8830379 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.96530297
  -Hartree energ DENC   =    -17322.64125263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95137669
  PAW double counting   =    101777.57204472  -101774.09235851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.58644915
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69354139 eV

  energy without entropy =     -941.69354139  energy(sigma->0) =     -941.69354139


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2494       2 -71.6211       3 -71.5857       4 -71.3751       5 -71.8001
       6 -71.2430       7 -71.2396       8 -71.6146       9 -71.6139      10 -71.4067
      11 -71.7575      12 -71.2565      13 -71.2516      14 -71.5195      15 -71.5955
      16 -71.3728      17 -72.1035      18 -71.2432      19 -71.3323      20 -71.8082
      21 -71.3076      22 -71.2341      23 -71.6414      24 -71.4555      25 -71.3421
      26 -71.7282      27 -71.3174      28 -71.2266      29 -71.7001      30 -71.4365
      31 -71.3330      32 -71.7646      33 -71.3231      34 -71.2361      35 -71.7019
      36 -71.4529      37 -71.4645      38 -71.8086      39 -71.7821      40 -71.6083
      41 -72.0535      42 -71.5204      43 -71.4694      44 -71.7541      45 -71.7480
      46 -71.6128      47 -71.9851      48 -71.5181      49 -71.4680      50 -71.8078
      51 -71.7775      52 -71.5861      53 -72.1187      54 -71.5048      55 -71.4449
      56 -71.8560      57 -71.7146      58 -71.5595      59 -72.1331      60 -71.4884
      61 -71.4417      62 -71.8147      63 -71.7007      64 -71.5550      65 -72.0655
      66 -71.4983      67 -71.4503      68 -71.7722      69 -71.7400      70 -71.5715
      71 -72.0641      72 -71.4938      73 -70.9215      74 -71.4970      75 -71.0933
      76 -71.0766      77 -73.5007      78 -70.9751      79 -44.3438      80 -44.8971
      81 -44.6888      82 -44.4500      83 -45.2648      84 -44.3775      85 -44.3161
      86 -44.7382      87 -44.5274      88 -44.4592      89 -44.9511      90 -44.3800
      91 -44.3182      92 -44.8054      93 -44.5360      94 -44.4443      95 -45.0851
      96 -44.3694      97 -44.8627      98 -44.9176      99 -44.6442     100 -44.7163
     101 -45.0368     102 -44.5688     103 -44.7085     104 -45.0855     105 -44.8071
     106 -44.6117     107 -45.0412     108 -44.7281     109 -86.2841     110 -86.6610
     111 -86.5594     112 -86.3966     113 -86.8862     114 -86.3223     115 -86.2803
     116 -86.6591     117 -86.5652     118 -86.4120     119 -86.8251     120 -86.3326
     121 -86.2872     122 -86.6311     123 -86.5670     124 -86.4101     125 -86.9188
     126 -86.3312     127 -35.8272     128 -36.6273     129 -35.6930     130 -35.6504
     131 -36.6179     132 -35.7231     133 -36.2881
 
 
 
 E-fermi :   2.2695     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3792      2.00000
      2     -36.2298      2.00000
      3     -36.1960      2.00000
      4     -36.1563      2.00000
      5     -36.1521      2.00000
      6     -36.0913      2.00000
      7     -36.0499      2.00000
      8     -36.0113      2.00000
      9     -35.9708      2.00000
     10     -35.9292      2.00000
     11     -35.9170      2.00000
     12     -35.8657      2.00000
     13     -35.8486      2.00000
     14     -35.8462      2.00000
     15     -35.8162      2.00000
     16     -35.8086      2.00000
     17     -35.7579      2.00000
     18     -35.7288      2.00000
     19     -35.6881      2.00000
     20     -35.6622      2.00000
     21     -35.6539      2.00000
     22     -35.5831      2.00000
     23     -35.5742      2.00000
     24     -35.5683      2.00000
     25     -35.5049      2.00000
     26     -35.5018      2.00000
     27     -35.4941      2.00000
     28     -35.4667      2.00000
     29     -35.4435      2.00000
     30     -35.4405      2.00000
     31     -18.6316      2.00000
     32     -18.5883      2.00000
     33     -18.5501      2.00000
     34     -18.3992      2.00000
     35     -18.3550      2.00000
     36     -18.3019      2.00000
     37     -18.2749      2.00000
     38     -18.2538      2.00000
     39     -18.2369      2.00000
     40     -18.1936      2.00000
     41     -18.1307      2.00000
     42     -18.0809      2.00000
     43     -18.0703      2.00000
     44     -18.0688      2.00000
     45     -18.0132      2.00000
     46     -18.0060      2.00000
     47     -17.9791      2.00000
     48     -17.8974      2.00000
     49     -17.8949      2.00000
     50     -17.6751      2.00000
     51     -17.5705      2.00000
     52     -17.5214      2.00000
     53     -17.5175      2.00000
     54     -17.4729      2.00000
     55     -17.4333      2.00000
     56     -17.4158      2.00000
     57     -17.3926      2.00000
     58     -17.3563      2.00000
     59     -17.3420      2.00000
     60     -17.3206      2.00000
     61     -17.3004      2.00000
     62     -17.2881      2.00000
     63     -17.2844      2.00000
     64     -17.2599      2.00000
     65     -17.2402      2.00000
     66     -17.2276      2.00000
     67     -17.1961      2.00000
     68     -17.1780      2.00000
     69     -17.1682      2.00000
     70     -17.1585      2.00000
     71     -17.1514      2.00000
     72     -17.1411      2.00000
     73     -17.1322      2.00000
     74     -17.1284      2.00000
     75     -17.1047      2.00000
     76     -17.0964      2.00000
     77     -17.0883      2.00000
     78     -17.0740      2.00000
     79     -17.0586      2.00000
     80     -17.0545      2.00000
     81     -17.0502      2.00000
     82     -17.0350      2.00000
     83     -17.0228      2.00000
     84     -17.0056      2.00000
     85     -16.9987      2.00000
     86     -16.9877      2.00000
     87     -16.9811      2.00000
     88     -16.9699      2.00000
     89     -16.9618      2.00000
     90     -16.9589      2.00000
     91     -16.9518      2.00000
     92     -16.9466      2.00000
     93     -16.9406      2.00000
     94     -16.9234      2.00000
     95     -16.9057      2.00000
     96     -16.8995      2.00000
     97     -16.8809      2.00000
     98     -16.8749      2.00000
     99     -16.8698      2.00000
    100     -16.8577      2.00000
    101     -16.8421      2.00000
    102     -16.8394      2.00000
    103     -16.8259      2.00000
    104     -16.8239      2.00000
    105     -16.8154      2.00000
    106     -16.8068      2.00000
    107     -16.7958      2.00000
    108     -16.7848      2.00000
    109     -16.7784      2.00000
    110     -16.7576      2.00000
    111     -16.7491      2.00000
    112     -16.7384      2.00000
    113     -16.7141      2.00000
    114     -16.7111      2.00000
    115     -16.7083      2.00000
    116     -16.7047      2.00000
    117     -16.6903      2.00000
    118     -16.6882      2.00000
    119     -16.6734      2.00000
    120     -16.6614      2.00000
    121     -16.6467      2.00000
    122     -16.6338      2.00000
    123     -16.6088      2.00000
    124     -16.6054      2.00000
    125     -16.6018      2.00000
    126     -16.5872      2.00000
    127     -16.5765      2.00000
    128     -16.5733      2.00000
    129     -16.5546      2.00000
    130     -16.5532      2.00000
    131     -16.5405      2.00000
    132     -16.4962      2.00000
    133     -16.4946      2.00000
    134     -16.4654      2.00000
    135     -16.4311      2.00000
    136     -16.4301      2.00000
    137     -16.4113      2.00000
    138     -16.3628      2.00000
    139     -16.3552      2.00000
    140     -15.7592      2.00000
    141     -15.6937      2.00000
    142     -15.6821      2.00000
    143     -15.6542      2.00000
    144     -15.5635      2.00000
    145     -15.5136      2.00000
    146     -15.4665      2.00000
    147     -15.4609      2.00000
    148     -15.4457      2.00000
    149     -15.4334      2.00000
    150     -15.4010      2.00000
    151     -15.3794      2.00000
    152     -15.3538      2.00000
    153     -15.3475      2.00000
    154     -15.3440      2.00000
    155     -15.3282      2.00000
    156     -15.3249      2.00000
    157     -15.2903      2.00000
    158     -15.2646      2.00000
    159     -15.2617      2.00000
    160     -15.2320      2.00000
    161     -15.2060      2.00000
    162     -15.1934      2.00000
    163     -15.1876      2.00000
    164     -15.1813      2.00000
    165     -15.1800      2.00000
    166     -15.1662      2.00000
    167     -15.1457      2.00000
    168     -15.1354      2.00000
    169     -15.1286      2.00000
    170     -15.1204      2.00000
    171     -15.1016      2.00000
    172     -15.0979      2.00000
    173     -15.0748      2.00000
    174     -15.0702      2.00000
    175     -15.0691      2.00000
    176     -15.0155      2.00000
    177     -15.0017      2.00000
    178     -15.0001      2.00000
    179     -14.9784      2.00000
    180     -14.9717      2.00000
    181     -14.9693      2.00000
    182     -14.9417      2.00000
    183     -14.9377      2.00000
    184     -14.9334      2.00000
    185     -14.9296      2.00000
    186     -14.9031      2.00000
    187     -14.8755      2.00000
    188     -14.8703      2.00000
    189     -14.8420      2.00000
    190     -14.8387      2.00000
    191     -14.8367      2.00000
    192     -14.7745      2.00000
    193     -14.7701      2.00000
    194     -14.7556      2.00000
    195     -14.6606      2.00000
    196     -14.6318      2.00000
    197     -14.5386      2.00000
    198     -14.4695      2.00000
    199      -6.2491      2.00000
    200      -5.4947      2.00000
    201      -5.2215      2.00000
    202      -5.1771      2.00000
    203      -5.1753      2.00000
    204      -5.1082      2.00000
    205      -5.0071      2.00000
    206      -4.9867      2.00000
    207      -4.9544      2.00000
    208      -4.9115      2.00000
    209      -4.9031      2.00000
    210      -4.8253      2.00000
    211      -4.7696      2.00000
    212      -4.7574      2.00000
    213      -4.6792      2.00000
    214      -4.6722      2.00000
    215      -4.6563      2.00000
    216      -4.6032      2.00000
    217      -4.6015      2.00000
    218      -3.3781      2.00000
    219      -3.3194      2.00000
    220      -3.3053      2.00000
    221      -3.2104      2.00000
    222      -3.1564      2.00000
    223      -3.0992      2.00000
    224      -3.0814      2.00000
    225      -3.0646      2.00000
    226      -3.0544      2.00000
    227      -2.9816      2.00000
    228      -2.9657      2.00000
    229      -2.9620      2.00000
    230      -2.9305      2.00000
    231      -2.9169      2.00000
    232      -2.9072      2.00000
    233      -2.8713      2.00000
    234      -2.8580      2.00000
    235      -2.8538      2.00000
    236      -2.8314      2.00000
    237      -2.8188      2.00000
    238      -2.7986      2.00000
    239      -2.7856      2.00000
    240      -2.7727      2.00000
    241      -2.7635      2.00000
    242      -2.7459      2.00000
    243      -2.7293      2.00000
    244      -2.7078      2.00000
    245      -2.6772      2.00000
    246      -2.6622      2.00000
    247      -2.6418      2.00000
    248      -2.6397      2.00000
    249      -2.6286      2.00000
    250      -2.6107      2.00000
    251      -2.6033      2.00000
    252      -2.5877      2.00000
    253      -2.5497      2.00000
    254      -2.5362      2.00000
    255      -2.5216      2.00000
    256      -2.5120      2.00000
    257      -2.4974      2.00000
    258      -2.4809      2.00000
    259      -2.4602      2.00000
    260      -2.4547      2.00000
    261      -2.3972      2.00000
    262      -2.3856      2.00000
    263      -2.3786      2.00000
    264      -2.3572      2.00000
    265      -2.3527      2.00000
    266      -2.3384      2.00000
    267      -2.3083      2.00000
    268      -2.2961      2.00000
    269      -2.2891      2.00000
    270      -2.2073      2.00000
    271      -2.2033      2.00000
    272      -2.1984      2.00000
    273      -2.1784      2.00000
    274      -2.1744      2.00000
    275      -2.1680      2.00000
    276      -1.9477      2.00000
    277      -1.6417      2.00000
    278      -1.3343      2.00000
    279      -1.2939      2.00000
    280      -1.2517      2.00000
    281      -1.0800      2.00000
    282      -1.0651      2.00000
    283      -1.0153      2.00000
    284      -0.9723      2.00000
    285      -0.9213      2.00000
    286      -0.9112      2.00000
    287      -0.8811      2.00000
    288      -0.8659      2.00000
    289      -0.8497      2.00000
    290      -0.8261      2.00000
    291      -0.7574      2.00000
    292      -0.7532      2.00000
    293      -0.7178      2.00000
    294      -0.7128      2.00000
    295      -0.6843      2.00000
    296      -0.6544      2.00000
    297      -0.6398      2.00000
    298      -0.6247      2.00000
    299      -0.6078      2.00000
    300      -0.5895      2.00000
    301      -0.5757      2.00000
    302      -0.5631      2.00000
    303      -0.5538      2.00000
    304      -0.5363      2.00000
    305      -0.5182      2.00000
    306      -0.4990      2.00000
    307      -0.4503      2.00000
    308      -0.4362      2.00000
    309      -0.4146      2.00000
    310      -0.4106      2.00000
    311      -0.4047      2.00000
    312      -0.3921      2.00000
    313      -0.3856      2.00000
    314      -0.3787      2.00000
    315      -0.3708      2.00000
    316      -0.3569      2.00000
    317      -0.3166      2.00000
    318      -0.3096      2.00000
    319      -0.2937      2.00000
    320      -0.2846      2.00000
    321      -0.2649      2.00000
    322      -0.2583      2.00000
    323      -0.2335      2.00000
    324      -0.2295      2.00000
    325      -0.1919      2.00000
    326      -0.1837      2.00000
    327      -0.1339      2.00000
    328      -0.1294      2.00000
    329      -0.1201      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0977      2.00000
    333      -0.0782      2.00000
    334      -0.0677      2.00000
    335      -0.0357      2.00000
    336      -0.0086      2.00000
    337      -0.0015      2.00000
    338       0.0172      2.00000
    339       0.0652      2.00000
    340       0.0758      2.00000
    341       0.0981      2.00000
    342       0.1450      2.00000
    343       0.1505      2.00000
    344       0.1563      2.00000
    345       0.1755      2.00000
    346       0.2078      2.00000
    347       0.2208      2.00000
    348       0.2261      2.00000
    349       0.2600      2.00000
    350       0.2648      2.00000
    351       0.2698      2.00000
    352       0.2763      2.00000
    353       0.2837      2.00000
    354       0.3079      2.00000
    355       0.3610      2.00000
    356       0.3671      2.00000
    357       0.3786      2.00000
    358       0.3898      2.00000
    359       0.4000      2.00000
    360       0.4309      2.00000
    361       0.4374      2.00000
    362       0.4434      2.00000
    363       0.5074      2.00000
    364       0.5112      2.00000
    365       0.5570      2.00000
    366       0.6346      2.00000
    367       0.6373      2.00000
    368       0.7401      2.00000
    369       0.7672      2.00000
    370       0.7960      2.00000
    371       0.8721      2.00000
    372       0.8944      2.00000
    373       0.9191      2.00000
    374       0.9777      2.00000
    375       0.9920      2.00000
    376       1.0026      2.00000
    377       1.0207      2.00000
    378       1.0302      2.00000
    379       1.0594      2.00000
    380       1.0638      2.00000
    381       1.0889      2.00000
    382       1.1055      2.00000
    383       1.1304      2.00000
    384       1.1538      2.00000
    385       1.1653      2.00000
    386       1.1718      2.00000
    387       1.1926      2.00000
    388       1.2001      2.00000
    389       1.2127      2.00000
    390       1.2305      2.00000
    391       1.2537      2.00000
    392       1.2726      2.00000
    393       1.2831      2.00000
    394       1.2957      2.00000
    395       1.3092      2.00000
    396       1.3180      2.00000
    397       1.3392      2.00000
    398       1.3592      2.00000
    399       1.3987      2.00000
    400       1.4177      2.00000
    401       1.4270      2.00000
    402       1.4437      2.00000
    403       1.4484      2.00000
    404       1.4672      2.00000
    405       1.4727      2.00000
    406       1.4759      2.00000
    407       1.4977      2.00000
    408       1.5119      2.00000
    409       1.5232      2.00000
    410       1.5593      2.00000
    411       1.5673      2.00000
    412       1.5745      2.00000
    413       1.6001      2.00000
    414       1.6097      2.00000
    415       1.6308      2.00000
    416       1.6409      2.00000
    417       1.6578      2.00000
    418       1.6874      2.00000
    419       1.7035      2.00000
    420       1.7261      2.00000
    421       1.7308      2.00000
    422       1.7617      2.00000
    423       1.7660      2.00000
    424       1.8209      2.00000
    425       1.8272      2.00000
    426       1.8488      2.00000
    427       1.8999      2.00000
    428       1.9008      2.00000
    429       1.9232      2.00000
    430       1.9761      2.00000
    431       1.9813      2.00000
    432       1.9950      2.00000
    433       7.0155      0.00000
    434       7.6780      0.00000
    435       7.7306      0.00000
    436       8.1134      0.00000
    437       8.1600      0.00000
    438       8.2581      0.00000
    439       8.3655      0.00000
    440       8.4178      0.00000
    441       8.4447      0.00000
    442       8.4884      0.00000
    443       8.5124      0.00000
    444       8.5339      0.00000
    445       8.5698      0.00000
    446       8.5889      0.00000
    447       8.6071      0.00000
    448       8.6331      0.00000
    449       8.7002      0.00000
    450       8.7032      0.00000
    451       8.7362      0.00000
    452       8.7532      0.00000
    453       8.7691      0.00000
    454       8.7968      0.00000
    455       8.8354      0.00000
    456       8.8496      0.00000
    457       8.8795      0.00000
    458       8.8916      0.00000
    459       8.9149      0.00000
    460       8.9285      0.00000
    461       8.9335      0.00000
    462       8.9383      0.00000
    463       8.9637      0.00000
    464       8.9724      0.00000
    465       8.9875      0.00000
    466       8.9952      0.00000
    467       9.0308      0.00000
    468       9.0533      0.00000
    469       9.0765      0.00000
    470       9.1074      0.00000
    471       9.1340      0.00000
    472       9.1803      0.00000
    473       9.1898      0.00000
    474       9.2107      0.00000
    475       9.2195      0.00000
    476       9.2329      0.00000
    477       9.2347      0.00000
    478       9.2625      0.00000
    479       9.2683      0.00000
    480       9.2922      0.00000
    481       9.2973      0.00000
    482       9.3013      0.00000
    483       9.3137      0.00000
    484       9.3267      0.00000
    485       9.3549      0.00000
    486       9.3845      0.00000
    487       9.3924      0.00000
    488       9.4128      0.00000
    489       9.4343      0.00000
    490       9.4440      0.00000
    491       9.4626      0.00000
    492       9.4680      0.00000
    493       9.4802      0.00000
    494       9.4883      0.00000
    495       9.5050      0.00000
    496       9.5182      0.00000
    497       9.5268      0.00000
    498       9.5529      0.00000
    499       9.5618      0.00000
    500       9.5930      0.00000
    501       9.6091      0.00000
    502       9.6179      0.00000
    503       9.6271      0.00000
    504       9.6417      0.00000
    505       9.6526      0.00000
    506       9.6656      0.00000
    507       9.6776      0.00000
    508       9.6837      0.00000
    509       9.6868      0.00000
    510       9.7141      0.00000
    511       9.7246      0.00000
    512       9.7348      0.00000
    513       9.7591      0.00000
    514       9.7638      0.00000
    515       9.7821      0.00000
    516       9.7983      0.00000
    517       9.8085      0.00000
    518       9.8164      0.00000
    519       9.8350      0.00000
    520       9.8501      0.00000
    521       9.8628      0.00000
    522       9.8871      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3792      2.00000
      2     -36.2298      2.00000
      3     -36.1960      2.00000
      4     -36.1563      2.00000
      5     -36.1521      2.00000
      6     -36.0913      2.00000
      7     -36.0499      2.00000
      8     -36.0113      2.00000
      9     -35.9708      2.00000
     10     -35.9292      2.00000
     11     -35.9170      2.00000
     12     -35.8657      2.00000
     13     -35.8486      2.00000
     14     -35.8462      2.00000
     15     -35.8162      2.00000
     16     -35.8086      2.00000
     17     -35.7579      2.00000
     18     -35.7288      2.00000
     19     -35.6881      2.00000
     20     -35.6622      2.00000
     21     -35.6539      2.00000
     22     -35.5831      2.00000
     23     -35.5742      2.00000
     24     -35.5683      2.00000
     25     -35.5049      2.00000
     26     -35.5018      2.00000
     27     -35.4941      2.00000
     28     -35.4667      2.00000
     29     -35.4435      2.00000
     30     -35.4405      2.00000
     31     -18.6624      2.00000
     32     -18.6148      2.00000
     33     -18.5071      2.00000
     34     -18.4247      2.00000
     35     -18.3433      2.00000
     36     -18.3296      2.00000
     37     -18.2666      2.00000
     38     -18.2477      2.00000
     39     -18.2067      2.00000
     40     -18.1565      2.00000
     41     -18.1278      2.00000
     42     -18.0856      2.00000
     43     -18.0830      2.00000
     44     -18.0509      2.00000
     45     -18.0247      2.00000
     46     -18.0097      2.00000
     47     -17.9761      2.00000
     48     -17.9197      2.00000
     49     -17.8651      2.00000
     50     -17.6347      2.00000
     51     -17.6024      2.00000
     52     -17.5084      2.00000
     53     -17.4960      2.00000
     54     -17.4686      2.00000
     55     -17.4499      2.00000
     56     -17.4346      2.00000
     57     -17.3830      2.00000
     58     -17.3609      2.00000
     59     -17.3334      2.00000
     60     -17.3162      2.00000
     61     -17.3039      2.00000
     62     -17.2805      2.00000
     63     -17.2672      2.00000
     64     -17.2563      2.00000
     65     -17.2280      2.00000
     66     -17.2204      2.00000
     67     -17.2041      2.00000
     68     -17.2005      2.00000
     69     -17.1797      2.00000
     70     -17.1640      2.00000
     71     -17.1541      2.00000
     72     -17.1390      2.00000
     73     -17.1338      2.00000
     74     -17.1266      2.00000
     75     -17.1148      2.00000
     76     -17.1082      2.00000
     77     -17.0959      2.00000
     78     -17.0776      2.00000
     79     -17.0669      2.00000
     80     -17.0596      2.00000
     81     -17.0538      2.00000
     82     -17.0307      2.00000
     83     -17.0246      2.00000
     84     -17.0200      2.00000
     85     -17.0043      2.00000
     86     -16.9893      2.00000
     87     -16.9816      2.00000
     88     -16.9762      2.00000
     89     -16.9662      2.00000
     90     -16.9620      2.00000
     91     -16.9517      2.00000
     92     -16.9414      2.00000
     93     -16.9368      2.00000
     94     -16.9254      2.00000
     95     -16.9091      2.00000
     96     -16.8993      2.00000
     97     -16.8881      2.00000
     98     -16.8751      2.00000
     99     -16.8590      2.00000
    100     -16.8447      2.00000
    101     -16.8407      2.00000
    102     -16.8357      2.00000
    103     -16.8309      2.00000
    104     -16.8215      2.00000
    105     -16.8197      2.00000
    106     -16.8075      2.00000
    107     -16.7951      2.00000
    108     -16.7764      2.00000
    109     -16.7695      2.00000
    110     -16.7630      2.00000
    111     -16.7496      2.00000
    112     -16.7396      2.00000
    113     -16.7318      2.00000
    114     -16.7224      2.00000
    115     -16.7155      2.00000
    116     -16.7115      2.00000
    117     -16.7016      2.00000
    118     -16.6796      2.00000
    119     -16.6666      2.00000
    120     -16.6535      2.00000
    121     -16.6318      2.00000
    122     -16.6262      2.00000
    123     -16.6089      2.00000
    124     -16.6033      2.00000
    125     -16.5999      2.00000
    126     -16.5862      2.00000
    127     -16.5834      2.00000
    128     -16.5705      2.00000
    129     -16.5587      2.00000
    130     -16.5508      2.00000
    131     -16.5381      2.00000
    132     -16.5102      2.00000
    133     -16.4849      2.00000
    134     -16.4689      2.00000
    135     -16.4428      2.00000
    136     -16.4151      2.00000
    137     -16.3978      2.00000
    138     -16.3768      2.00000
    139     -16.3570      2.00000
    140     -15.7526      2.00000
    141     -15.7092      2.00000
    142     -15.6867      2.00000
    143     -15.6120      2.00000
    144     -15.5520      2.00000
    145     -15.5106      2.00000
    146     -15.4925      2.00000
    147     -15.4811      2.00000
    148     -15.4479      2.00000
    149     -15.4143      2.00000
    150     -15.4061      2.00000
    151     -15.3785      2.00000
    152     -15.3721      2.00000
    153     -15.3595      2.00000
    154     -15.3383      2.00000
    155     -15.3232      2.00000
    156     -15.3098      2.00000
    157     -15.2913      2.00000
    158     -15.2664      2.00000
    159     -15.2541      2.00000
    160     -15.2320      2.00000
    161     -15.2217      2.00000
    162     -15.2088      2.00000
    163     -15.1975      2.00000
    164     -15.1904      2.00000
    165     -15.1796      2.00000
    166     -15.1549      2.00000
    167     -15.1530      2.00000
    168     -15.1452      2.00000
    169     -15.1281      2.00000
    170     -15.1189      2.00000
    171     -15.0938      2.00000
    172     -15.0797      2.00000
    173     -15.0667      2.00000
    174     -15.0620      2.00000
    175     -15.0574      2.00000
    176     -15.0483      2.00000
    177     -15.0227      2.00000
    178     -15.0126      2.00000
    179     -15.0046      2.00000
    180     -14.9785      2.00000
    181     -14.9609      2.00000
    182     -14.9524      2.00000
    183     -14.9371      2.00000
    184     -14.9241      2.00000
    185     -14.9009      2.00000
    186     -14.8961      2.00000
    187     -14.8766      2.00000
    188     -14.8638      2.00000
    189     -14.8443      2.00000
    190     -14.8375      2.00000
    191     -14.8036      2.00000
    192     -14.7838      2.00000
    193     -14.7676      2.00000
    194     -14.7456      2.00000
    195     -14.6466      2.00000
    196     -14.6216      2.00000
    197     -14.5277      2.00000
    198     -14.4736      2.00000
    199      -6.2582      2.00000
    200      -5.3850      2.00000
    201      -5.2862      2.00000
    202      -5.2018      2.00000
    203      -5.1212      2.00000
    204      -5.0525      2.00000
    205      -5.0223      2.00000
    206      -4.9909      2.00000
    207      -4.9524      2.00000
    208      -4.9201      2.00000
    209      -4.9029      2.00000
    210      -4.8196      2.00000
    211      -4.8016      2.00000
    212      -4.7756      2.00000
    213      -4.7133      2.00000
    214      -4.6855      2.00000
    215      -4.6672      2.00000
    216      -4.6139      2.00000
    217      -4.5468      2.00000
    218      -3.5866      2.00000
    219      -3.4212      2.00000
    220      -3.3478      2.00000
    221      -3.2680      2.00000
    222      -3.1556      2.00000
    223      -3.1390      2.00000
    224      -3.1213      2.00000
    225      -3.1080      2.00000
    226      -3.0777      2.00000
    227      -3.0332      2.00000
    228      -3.0111      2.00000
    229      -2.9776      2.00000
    230      -2.9736      2.00000
    231      -2.9514      2.00000
    232      -2.9248      2.00000
    233      -2.9092      2.00000
    234      -2.8772      2.00000
    235      -2.8453      2.00000
    236      -2.8383      2.00000
    237      -2.8110      2.00000
    238      -2.7938      2.00000
    239      -2.7668      2.00000
    240      -2.7580      2.00000
    241      -2.7462      2.00000
    242      -2.7401      2.00000
    243      -2.7188      2.00000
    244      -2.7066      2.00000
    245      -2.6797      2.00000
    246      -2.6739      2.00000
    247      -2.6501      2.00000
    248      -2.6217      2.00000
    249      -2.6075      2.00000
    250      -2.6027      2.00000
    251      -2.5818      2.00000
    252      -2.5640      2.00000
    253      -2.5429      2.00000
    254      -2.5278      2.00000
    255      -2.5129      2.00000
    256      -2.5097      2.00000
    257      -2.4966      2.00000
    258      -2.4573      2.00000
    259      -2.4498      2.00000
    260      -2.4043      2.00000
    261      -2.3905      2.00000
    262      -2.3822      2.00000
    263      -2.3625      2.00000
    264      -2.3386      2.00000
    265      -2.3285      2.00000
    266      -2.2898      2.00000
    267      -2.2676      2.00000
    268      -2.2390      2.00000
    269      -2.2255      2.00000
    270      -2.2204      2.00000
    271      -2.1798      2.00000
    272      -2.1465      2.00000
    273      -2.1266      2.00000
    274      -2.0973      2.00000
    275      -2.0644      2.00000
    276      -1.9478      2.00000
    277      -1.6353      2.00000
    278      -1.3411      2.00000
    279      -1.2002      2.00000
    280      -1.0833      2.00000
    281      -1.0769      2.00000
    282      -1.0114      2.00000
    283      -0.9777      2.00000
    284      -0.9550      2.00000
    285      -0.9250      2.00000
    286      -0.8679      2.00000
    287      -0.8257      2.00000
    288      -0.8152      2.00000
    289      -0.8095      2.00000
    290      -0.7746      2.00000
    291      -0.7702      2.00000
    292      -0.7409      2.00000
    293      -0.7179      2.00000
    294      -0.7142      2.00000
    295      -0.6769      2.00000
    296      -0.6681      2.00000
    297      -0.6582      2.00000
    298      -0.6362      2.00000
    299      -0.6173      2.00000
    300      -0.6047      2.00000
    301      -0.5908      2.00000
    302      -0.5712      2.00000
    303      -0.5530      2.00000
    304      -0.5336      2.00000
    305      -0.5172      2.00000
    306      -0.4877      2.00000
    307      -0.4794      2.00000
    308      -0.4548      2.00000
    309      -0.4468      2.00000
    310      -0.4253      2.00000
    311      -0.3927      2.00000
    312      -0.3924      2.00000
    313      -0.3702      2.00000
    314      -0.3661      2.00000
    315      -0.3554      2.00000
    316      -0.3267      2.00000
    317      -0.3179      2.00000
    318      -0.3126      2.00000
    319      -0.3019      2.00000
    320      -0.2927      2.00000
    321      -0.2637      2.00000
    322      -0.2398      2.00000
    323      -0.2353      2.00000
    324      -0.2280      2.00000
    325      -0.2177      2.00000
    326      -0.2067      2.00000
    327      -0.1806      2.00000
    328      -0.1604      2.00000
    329      -0.1556      2.00000
    330      -0.1324      2.00000
    331      -0.1262      2.00000
    332      -0.1108      2.00000
    333      -0.0762      2.00000
    334      -0.0620      2.00000
    335      -0.0521      2.00000
    336      -0.0153      2.00000
    337       0.0001      2.00000
    338       0.0082      2.00000
    339       0.0349      2.00000
    340       0.0386      2.00000
    341       0.0540      2.00000
    342       0.0815      2.00000
    343       0.0888      2.00000
    344       0.1161      2.00000
    345       0.1510      2.00000
    346       0.1591      2.00000
    347       0.1954      2.00000
    348       0.2094      2.00000
    349       0.2148      2.00000
    350       0.2317      2.00000
    351       0.2480      2.00000
    352       0.2764      2.00000
    353       0.2935      2.00000
    354       0.3233      2.00000
    355       0.3288      2.00000
    356       0.3711      2.00000
    357       0.4055      2.00000
    358       0.4143      2.00000
    359       0.4466      2.00000
    360       0.4628      2.00000
    361       0.4772      2.00000
    362       0.5158      2.00000
    363       0.5370      2.00000
    364       0.5680      2.00000
    365       0.6257      2.00000
    366       0.6710      2.00000
    367       0.6910      2.00000
    368       0.7050      2.00000
    369       0.7094      2.00000
    370       0.7452      2.00000
    371       0.8252      2.00000
    372       0.8782      2.00000
    373       0.9151      2.00000
    374       0.9508      2.00000
    375       0.9770      2.00000
    376       0.9879      2.00000
    377       1.0453      2.00000
    378       1.0600      2.00000
    379       1.0743      2.00000
    380       1.0891      2.00000
    381       1.1058      2.00000
    382       1.1206      2.00000
    383       1.1328      2.00000
    384       1.1651      2.00000
    385       1.1957      2.00000
    386       1.2113      2.00000
    387       1.2206      2.00000
    388       1.2383      2.00000
    389       1.2448      2.00000
    390       1.2608      2.00000
    391       1.2682      2.00000
    392       1.2802      2.00000
    393       1.2953      2.00000
    394       1.3132      2.00000
    395       1.3223      2.00000
    396       1.3291      2.00000
    397       1.3504      2.00000
    398       1.3697      2.00000
    399       1.3953      2.00000
    400       1.4026      2.00000
    401       1.4062      2.00000
    402       1.4249      2.00000
    403       1.4449      2.00000
    404       1.4517      2.00000
    405       1.4604      2.00000
    406       1.4650      2.00000
    407       1.4854      2.00000
    408       1.5000      2.00000
    409       1.5088      2.00000
    410       1.5150      2.00000
    411       1.5581      2.00000
    412       1.5616      2.00000
    413       1.5842      2.00000
    414       1.5885      2.00000
    415       1.6018      2.00000
    416       1.6138      2.00000
    417       1.6266      2.00000
    418       1.6469      2.00000
    419       1.6778      2.00000
    420       1.7111      2.00000
    421       1.7215      2.00000
    422       1.7390      2.00000
    423       1.7482      2.00000
    424       1.7622      2.00000
    425       1.7727      2.00000
    426       1.7988      2.00000
    427       1.8285      2.00000
    428       1.8801      2.00000
    429       1.9226      2.00000
    430       1.9373      2.00000
    431       1.9925      2.00000
    432       2.0297      2.00000
    433       7.5959      0.00000
    434       7.9544      0.00000
    435       8.0524      0.00000
    436       8.1015      0.00000
    437       8.1774      0.00000
    438       8.2058      0.00000
    439       8.2844      0.00000
    440       8.3922      0.00000
    441       8.3951      0.00000
    442       8.4507      0.00000
    443       8.4778      0.00000
    444       8.4984      0.00000
    445       8.5523      0.00000
    446       8.5994      0.00000
    447       8.6122      0.00000
    448       8.6414      0.00000
    449       8.6529      0.00000
    450       8.6741      0.00000
    451       8.6936      0.00000
    452       8.7490      0.00000
    453       8.7731      0.00000
    454       8.8057      0.00000
    455       8.8102      0.00000
    456       8.8198      0.00000
    457       8.8483      0.00000
    458       8.8704      0.00000
    459       8.8906      0.00000
    460       8.9114      0.00000
    461       8.9229      0.00000
    462       8.9680      0.00000
    463       8.9882      0.00000
    464       8.9980      0.00000
    465       9.0182      0.00000
    466       9.0523      0.00000
    467       9.0791      0.00000
    468       9.0910      0.00000
    469       9.1119      0.00000
    470       9.1226      0.00000
    471       9.1504      0.00000
    472       9.1588      0.00000
    473       9.1649      0.00000
    474       9.1721      0.00000
    475       9.2023      0.00000
    476       9.2146      0.00000
    477       9.2427      0.00000
    478       9.2502      0.00000
    479       9.2596      0.00000
    480       9.2844      0.00000
    481       9.2890      0.00000
    482       9.2960      0.00000
    483       9.3058      0.00000
    484       9.3284      0.00000
    485       9.3492      0.00000
    486       9.3589      0.00000
    487       9.3682      0.00000
    488       9.3855      0.00000
    489       9.3955      0.00000
    490       9.4107      0.00000
    491       9.4295      0.00000
    492       9.4384      0.00000
    493       9.4529      0.00000
    494       9.4708      0.00000
    495       9.4971      0.00000
    496       9.5056      0.00000
    497       9.5230      0.00000
    498       9.5378      0.00000
    499       9.5401      0.00000
    500       9.5664      0.00000
    501       9.5772      0.00000
    502       9.5836      0.00000
    503       9.5941      0.00000
    504       9.5977      0.00000
    505       9.6195      0.00000
    506       9.6309      0.00000
    507       9.6495      0.00000
    508       9.6580      0.00000
    509       9.6726      0.00000
    510       9.6774      0.00000
    511       9.6864      0.00000
    512       9.7035      0.00000
    513       9.7096      0.00000
    514       9.7299      0.00000
    515       9.7567      0.00000
    516       9.7628      0.00000
    517       9.7938      0.00000
    518       9.8099      0.00000
    519       9.8255      0.00000
    520       9.8355      0.00000
    521       9.8535      0.00000
    522       9.8758      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3792      2.00000
      2     -36.2298      2.00000
      3     -36.1960      2.00000
      4     -36.1563      2.00000
      5     -36.1521      2.00000
      6     -36.0913      2.00000
      7     -36.0499      2.00000
      8     -36.0113      2.00000
      9     -35.9708      2.00000
     10     -35.9292      2.00000
     11     -35.9170      2.00000
     12     -35.8657      2.00000
     13     -35.8486      2.00000
     14     -35.8462      2.00000
     15     -35.8162      2.00000
     16     -35.8086      2.00000
     17     -35.7579      2.00000
     18     -35.7288      2.00000
     19     -35.6881      2.00000
     20     -35.6622      2.00000
     21     -35.6539      2.00000
     22     -35.5831      2.00000
     23     -35.5742      2.00000
     24     -35.5683      2.00000
     25     -35.5049      2.00000
     26     -35.5018      2.00000
     27     -35.4941      2.00000
     28     -35.4667      2.00000
     29     -35.4435      2.00000
     30     -35.4405      2.00000
     31     -18.6713      2.00000
     32     -18.5685      2.00000
     33     -18.5463      2.00000
     34     -18.4133      2.00000
     35     -18.3645      2.00000
     36     -18.3255      2.00000
     37     -18.2610      2.00000
     38     -18.2519      2.00000
     39     -18.2039      2.00000
     40     -18.1589      2.00000
     41     -18.1354      2.00000
     42     -18.0871      2.00000
     43     -18.0754      2.00000
     44     -18.0514      2.00000
     45     -18.0250      2.00000
     46     -18.0049      2.00000
     47     -17.9769      2.00000
     48     -17.9264      2.00000
     49     -17.8643      2.00000
     50     -17.6135      2.00000
     51     -17.5836      2.00000
     52     -17.5264      2.00000
     53     -17.5054      2.00000
     54     -17.4486      2.00000
     55     -17.4308      2.00000
     56     -17.4107      2.00000
     57     -17.4097      2.00000
     58     -17.3625      2.00000
     59     -17.3563      2.00000
     60     -17.3296      2.00000
     61     -17.3147      2.00000
     62     -17.2935      2.00000
     63     -17.2656      2.00000
     64     -17.2476      2.00000
     65     -17.2319      2.00000
     66     -17.2158      2.00000
     67     -17.2040      2.00000
     68     -17.2037      2.00000
     69     -17.1949      2.00000
     70     -17.1650      2.00000
     71     -17.1433      2.00000
     72     -17.1383      2.00000
     73     -17.1306      2.00000
     74     -17.1189      2.00000
     75     -17.1118      2.00000
     76     -17.1042      2.00000
     77     -17.0878      2.00000
     78     -17.0790      2.00000
     79     -17.0699      2.00000
     80     -17.0653      2.00000
     81     -17.0428      2.00000
     82     -17.0350      2.00000
     83     -17.0276      2.00000
     84     -17.0170      2.00000
     85     -17.0003      2.00000
     86     -17.0000      2.00000
     87     -16.9895      2.00000
     88     -16.9787      2.00000
     89     -16.9659      2.00000
     90     -16.9598      2.00000
     91     -16.9482      2.00000
     92     -16.9418      2.00000
     93     -16.9348      2.00000
     94     -16.9238      2.00000
     95     -16.9099      2.00000
     96     -16.8934      2.00000
     97     -16.8883      2.00000
     98     -16.8844      2.00000
     99     -16.8709      2.00000
    100     -16.8512      2.00000
    101     -16.8402      2.00000
    102     -16.8330      2.00000
    103     -16.8300      2.00000
    104     -16.8229      2.00000
    105     -16.8145      2.00000
    106     -16.8049      2.00000
    107     -16.7972      2.00000
    108     -16.7700      2.00000
    109     -16.7671      2.00000
    110     -16.7528      2.00000
    111     -16.7465      2.00000
    112     -16.7413      2.00000
    113     -16.7299      2.00000
    114     -16.7190      2.00000
    115     -16.7113      2.00000
    116     -16.7065      2.00000
    117     -16.7023      2.00000
    118     -16.6938      2.00000
    119     -16.6735      2.00000
    120     -16.6513      2.00000
    121     -16.6377      2.00000
    122     -16.6250      2.00000
    123     -16.6137      2.00000
    124     -16.6013      2.00000
    125     -16.5953      2.00000
    126     -16.5899      2.00000
    127     -16.5826      2.00000
    128     -16.5660      2.00000
    129     -16.5544      2.00000
    130     -16.5520      2.00000
    131     -16.5364      2.00000
    132     -16.5105      2.00000
    133     -16.4885      2.00000
    134     -16.4661      2.00000
    135     -16.4412      2.00000
    136     -16.4098      2.00000
    137     -16.3989      2.00000
    138     -16.3829      2.00000
    139     -16.3527      2.00000
    140     -15.7400      2.00000
    141     -15.6935      2.00000
    142     -15.6809      2.00000
    143     -15.6266      2.00000
    144     -15.5601      2.00000
    145     -15.5060      2.00000
    146     -15.4992      2.00000
    147     -15.4862      2.00000
    148     -15.4393      2.00000
    149     -15.4290      2.00000
    150     -15.4234      2.00000
    151     -15.3856      2.00000
    152     -15.3631      2.00000
    153     -15.3497      2.00000
    154     -15.3469      2.00000
    155     -15.3313      2.00000
    156     -15.3060      2.00000
    157     -15.2879      2.00000
    158     -15.2729      2.00000
    159     -15.2562      2.00000
    160     -15.2239      2.00000
    161     -15.2131      2.00000
    162     -15.2078      2.00000
    163     -15.1942      2.00000
    164     -15.1864      2.00000
    165     -15.1860      2.00000
    166     -15.1632      2.00000
    167     -15.1516      2.00000
    168     -15.1447      2.00000
    169     -15.1218      2.00000
    170     -15.1140      2.00000
    171     -15.1011      2.00000
    172     -15.0839      2.00000
    173     -15.0615      2.00000
    174     -15.0596      2.00000
    175     -15.0553      2.00000
    176     -15.0538      2.00000
    177     -15.0161      2.00000
    178     -15.0123      2.00000
    179     -15.0037      2.00000
    180     -14.9767      2.00000
    181     -14.9627      2.00000
    182     -14.9484      2.00000
    183     -14.9393      2.00000
    184     -14.9195      2.00000
    185     -14.9026      2.00000
    186     -14.8998      2.00000
    187     -14.8798      2.00000
    188     -14.8605      2.00000
    189     -14.8469      2.00000
    190     -14.8391      2.00000
    191     -14.8026      2.00000
    192     -14.7806      2.00000
    193     -14.7706      2.00000
    194     -14.7439      2.00000
    195     -14.6468      2.00000
    196     -14.6220      2.00000
    197     -14.5280      2.00000
    198     -14.4736      2.00000
    199      -6.2557      2.00000
    200      -5.3767      2.00000
    201      -5.2807      2.00000
    202      -5.2267      2.00000
    203      -5.1227      2.00000
    204      -5.0494      2.00000
    205      -5.0113      2.00000
    206      -4.9896      2.00000
    207      -4.9508      2.00000
    208      -4.9238      2.00000
    209      -4.9057      2.00000
    210      -4.8148      2.00000
    211      -4.8017      2.00000
    212      -4.7745      2.00000
    213      -4.7072      2.00000
    214      -4.6877      2.00000
    215      -4.6694      2.00000
    216      -4.6168      2.00000
    217      -4.5481      2.00000
    218      -3.5690      2.00000
    219      -3.3944      2.00000
    220      -3.2877      2.00000
    221      -3.2853      2.00000
    222      -3.1660      2.00000
    223      -3.1508      2.00000
    224      -3.1468      2.00000
    225      -3.1195      2.00000
    226      -3.0778      2.00000
    227      -3.0379      2.00000
    228      -3.0134      2.00000
    229      -2.9771      2.00000
    230      -2.9719      2.00000
    231      -2.9646      2.00000
    232      -2.9618      2.00000
    233      -2.9208      2.00000
    234      -2.8913      2.00000
    235      -2.8802      2.00000
    236      -2.8272      2.00000
    237      -2.8062      2.00000
    238      -2.7975      2.00000
    239      -2.7683      2.00000
    240      -2.7541      2.00000
    241      -2.7410      2.00000
    242      -2.7216      2.00000
    243      -2.7154      2.00000
    244      -2.7079      2.00000
    245      -2.6880      2.00000
    246      -2.6827      2.00000
    247      -2.6621      2.00000
    248      -2.6392      2.00000
    249      -2.6248      2.00000
    250      -2.5986      2.00000
    251      -2.5805      2.00000
    252      -2.5526      2.00000
    253      -2.5351      2.00000
    254      -2.5316      2.00000
    255      -2.5056      2.00000
    256      -2.4931      2.00000
    257      -2.4842      2.00000
    258      -2.4555      2.00000
    259      -2.4228      2.00000
    260      -2.4109      2.00000
    261      -2.3913      2.00000
    262      -2.3846      2.00000
    263      -2.3649      2.00000
    264      -2.3351      2.00000
    265      -2.2983      2.00000
    266      -2.2926      2.00000
    267      -2.2824      2.00000
    268      -2.2341      2.00000
    269      -2.2235      2.00000
    270      -2.2159      2.00000
    271      -2.1748      2.00000
    272      -2.1459      2.00000
    273      -2.1240      2.00000
    274      -2.0993      2.00000
    275      -2.0646      2.00000
    276      -1.9480      2.00000
    277      -1.6353      2.00000
    278      -1.2788      2.00000
    279      -1.1962      2.00000
    280      -1.1157      2.00000
    281      -1.0855      2.00000
    282      -1.0285      2.00000
    283      -0.9622      2.00000
    284      -0.9513      2.00000
    285      -0.9327      2.00000
    286      -0.8703      2.00000
    287      -0.8485      2.00000
    288      -0.8167      2.00000
    289      -0.8107      2.00000
    290      -0.7871      2.00000
    291      -0.7582      2.00000
    292      -0.7353      2.00000
    293      -0.7250      2.00000
    294      -0.7116      2.00000
    295      -0.6923      2.00000
    296      -0.6823      2.00000
    297      -0.6482      2.00000
    298      -0.6240      2.00000
    299      -0.6172      2.00000
    300      -0.6067      2.00000
    301      -0.5746      2.00000
    302      -0.5729      2.00000
    303      -0.5549      2.00000
    304      -0.5338      2.00000
    305      -0.5292      2.00000
    306      -0.4873      2.00000
    307      -0.4691      2.00000
    308      -0.4644      2.00000
    309      -0.4568      2.00000
    310      -0.4282      2.00000
    311      -0.4059      2.00000
    312      -0.4009      2.00000
    313      -0.3693      2.00000
    314      -0.3647      2.00000
    315      -0.3509      2.00000
    316      -0.3328      2.00000
    317      -0.3197      2.00000
    318      -0.3111      2.00000
    319      -0.2971      2.00000
    320      -0.2787      2.00000
    321      -0.2756      2.00000
    322      -0.2448      2.00000
    323      -0.2396      2.00000
    324      -0.2359      2.00000
    325      -0.2185      2.00000
    326      -0.2051      2.00000
    327      -0.1731      2.00000
    328      -0.1558      2.00000
    329      -0.1383      2.00000
    330      -0.1355      2.00000
    331      -0.1326      2.00000
    332      -0.1198      2.00000
    333      -0.0761      2.00000
    334      -0.0598      2.00000
    335      -0.0379      2.00000
    336      -0.0192      2.00000
    337      -0.0035      2.00000
    338       0.0027      2.00000
    339       0.0265      2.00000
    340       0.0436      2.00000
    341       0.0573      2.00000
    342       0.0745      2.00000
    343       0.0854      2.00000
    344       0.1288      2.00000
    345       0.1564      2.00000
    346       0.1751      2.00000
    347       0.1825      2.00000
    348       0.2057      2.00000
    349       0.2218      2.00000
    350       0.2384      2.00000
    351       0.2539      2.00000
    352       0.2717      2.00000
    353       0.3027      2.00000
    354       0.3242      2.00000
    355       0.3310      2.00000
    356       0.3684      2.00000
    357       0.3933      2.00000
    358       0.4161      2.00000
    359       0.4402      2.00000
    360       0.4649      2.00000
    361       0.4847      2.00000
    362       0.5091      2.00000
    363       0.5336      2.00000
    364       0.5641      2.00000
    365       0.6279      2.00000
    366       0.6753      2.00000
    367       0.6866      2.00000
    368       0.7084      2.00000
    369       0.7148      2.00000
    370       0.7667      2.00000
    371       0.8285      2.00000
    372       0.8618      2.00000
    373       0.9186      2.00000
    374       0.9631      2.00000
    375       0.9829      2.00000
    376       1.0167      2.00000
    377       1.0324      2.00000
    378       1.0536      2.00000
    379       1.0763      2.00000
    380       1.0811      2.00000
    381       1.1100      2.00000
    382       1.1173      2.00000
    383       1.1398      2.00000
    384       1.1638      2.00000
    385       1.1837      2.00000
    386       1.2034      2.00000
    387       1.2187      2.00000
    388       1.2308      2.00000
    389       1.2547      2.00000
    390       1.2624      2.00000
    391       1.2735      2.00000
    392       1.2855      2.00000
    393       1.2938      2.00000
    394       1.3177      2.00000
    395       1.3296      2.00000
    396       1.3401      2.00000
    397       1.3565      2.00000
    398       1.3819      2.00000
    399       1.3981      2.00000
    400       1.4025      2.00000
    401       1.4101      2.00000
    402       1.4192      2.00000
    403       1.4288      2.00000
    404       1.4458      2.00000
    405       1.4649      2.00000
    406       1.4730      2.00000
    407       1.4814      2.00000
    408       1.4886      2.00000
    409       1.4965      2.00000
    410       1.5065      2.00000
    411       1.5490      2.00000
    412       1.5569      2.00000
    413       1.5779      2.00000
    414       1.5866      2.00000
    415       1.5978      2.00000
    416       1.6189      2.00000
    417       1.6274      2.00000
    418       1.6682      2.00000
    419       1.6794      2.00000
    420       1.7153      2.00000
    421       1.7243      2.00000
    422       1.7301      2.00000
    423       1.7457      2.00000
    424       1.7614      2.00000
    425       1.7773      2.00000
    426       1.8006      2.00000
    427       1.8287      2.00000
    428       1.8820      2.00000
    429       1.9173      2.00000
    430       1.9393      2.00000
    431       1.9949      2.00000
    432       2.0302      2.00000
    433       7.6221      0.00000
    434       7.9489      0.00000
    435       8.0719      0.00000
    436       8.1154      0.00000
    437       8.1307      0.00000
    438       8.1860      0.00000
    439       8.3074      0.00000
    440       8.3897      0.00000
    441       8.4037      0.00000
    442       8.4318      0.00000
    443       8.4604      0.00000
    444       8.4806      0.00000
    445       8.5229      0.00000
    446       8.5800      0.00000
    447       8.6150      0.00000
    448       8.6199      0.00000
    449       8.6471      0.00000
    450       8.7078      0.00000
    451       8.7374      0.00000
    452       8.7683      0.00000
    453       8.7902      0.00000
    454       8.7956      0.00000
    455       8.8188      0.00000
    456       8.8300      0.00000
    457       8.8510      0.00000
    458       8.9025      0.00000
    459       8.9128      0.00000
    460       8.9174      0.00000
    461       8.9463      0.00000
    462       8.9560      0.00000
    463       8.9717      0.00000
    464       8.9952      0.00000
    465       9.0294      0.00000
    466       9.0428      0.00000
    467       9.0692      0.00000
    468       9.0792      0.00000
    469       9.1044      0.00000
    470       9.1229      0.00000
    471       9.1294      0.00000
    472       9.1404      0.00000
    473       9.1613      0.00000
    474       9.1826      0.00000
    475       9.1954      0.00000
    476       9.2058      0.00000
    477       9.2412      0.00000
    478       9.2442      0.00000
    479       9.2592      0.00000
    480       9.2809      0.00000
    481       9.2856      0.00000
    482       9.3021      0.00000
    483       9.3122      0.00000
    484       9.3269      0.00000
    485       9.3392      0.00000
    486       9.3527      0.00000
    487       9.3616      0.00000
    488       9.3788      0.00000
    489       9.3824      0.00000
    490       9.4083      0.00000
    491       9.4276      0.00000
    492       9.4531      0.00000
    493       9.4599      0.00000
    494       9.4712      0.00000
    495       9.4900      0.00000
    496       9.5041      0.00000
    497       9.5162      0.00000
    498       9.5314      0.00000
    499       9.5460      0.00000
    500       9.5523      0.00000
    501       9.5721      0.00000
    502       9.5831      0.00000
    503       9.5835      0.00000
    504       9.5985      0.00000
    505       9.6169      0.00000
    506       9.6244      0.00000
    507       9.6391      0.00000
    508       9.6545      0.00000
    509       9.6592      0.00000
    510       9.6665      0.00000
    511       9.6852      0.00000
    512       9.6941      0.00000
    513       9.7135      0.00000
    514       9.7362      0.00000
    515       9.7529      0.00000
    516       9.7748      0.00000
    517       9.7930      0.00000
    518       9.8035      0.00000
    519       9.8063      0.00000
    520       9.8493      0.00000
    521       9.8581      0.00000
    522       9.8675      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3792      2.00000
      2     -36.2298      2.00000
      3     -36.1960      2.00000
      4     -36.1563      2.00000
      5     -36.1521      2.00000
      6     -36.0913      2.00000
      7     -36.0499      2.00000
      8     -36.0113      2.00000
      9     -35.9708      2.00000
     10     -35.9292      2.00000
     11     -35.9170      2.00000
     12     -35.8657      2.00000
     13     -35.8486      2.00000
     14     -35.8462      2.00000
     15     -35.8162      2.00000
     16     -35.8086      2.00000
     17     -35.7579      2.00000
     18     -35.7288      2.00000
     19     -35.6881      2.00000
     20     -35.6622      2.00000
     21     -35.6539      2.00000
     22     -35.5831      2.00000
     23     -35.5742      2.00000
     24     -35.5683      2.00000
     25     -35.5049      2.00000
     26     -35.5018      2.00000
     27     -35.4941      2.00000
     28     -35.4667      2.00000
     29     -35.4435      2.00000
     30     -35.4405      2.00000
     31     -18.6519      2.00000
     32     -18.5689      2.00000
     33     -18.5563      2.00000
     34     -18.4278      2.00000
     35     -18.3353      2.00000
     36     -18.3255      2.00000
     37     -18.2702      2.00000
     38     -18.2458      2.00000
     39     -18.2096      2.00000
     40     -18.1656      2.00000
     41     -18.1611      2.00000
     42     -18.0865      2.00000
     43     -18.0763      2.00000
     44     -18.0548      2.00000
     45     -18.0265      2.00000
     46     -18.0042      2.00000
     47     -17.9809      2.00000
     48     -17.9261      2.00000
     49     -17.8621      2.00000
     50     -17.6314      2.00000
     51     -17.5423      2.00000
     52     -17.5119      2.00000
     53     -17.5021      2.00000
     54     -17.4951      2.00000
     55     -17.4549      2.00000
     56     -17.3882      2.00000
     57     -17.3726      2.00000
     58     -17.3466      2.00000
     59     -17.3292      2.00000
     60     -17.3222      2.00000
     61     -17.2992      2.00000
     62     -17.2986      2.00000
     63     -17.2787      2.00000
     64     -17.2739      2.00000
     65     -17.2410      2.00000
     66     -17.2271      2.00000
     67     -17.2063      2.00000
     68     -17.2022      2.00000
     69     -17.1913      2.00000
     70     -17.1730      2.00000
     71     -17.1518      2.00000
     72     -17.1417      2.00000
     73     -17.1306      2.00000
     74     -17.1224      2.00000
     75     -17.1056      2.00000
     76     -17.0980      2.00000
     77     -17.0952      2.00000
     78     -17.0735      2.00000
     79     -17.0661      2.00000
     80     -17.0544      2.00000
     81     -17.0526      2.00000
     82     -17.0403      2.00000
     83     -17.0300      2.00000
     84     -17.0164      2.00000
     85     -17.0036      2.00000
     86     -16.9916      2.00000
     87     -16.9814      2.00000
     88     -16.9754      2.00000
     89     -16.9640      2.00000
     90     -16.9612      2.00000
     91     -16.9578      2.00000
     92     -16.9414      2.00000
     93     -16.9377      2.00000
     94     -16.9240      2.00000
     95     -16.8998      2.00000
     96     -16.8926      2.00000
     97     -16.8857      2.00000
     98     -16.8810      2.00000
     99     -16.8694      2.00000
    100     -16.8610      2.00000
    101     -16.8446      2.00000
    102     -16.8420      2.00000
    103     -16.8317      2.00000
    104     -16.8234      2.00000
    105     -16.8137      2.00000
    106     -16.8078      2.00000
    107     -16.7872      2.00000
    108     -16.7727      2.00000
    109     -16.7640      2.00000
    110     -16.7557      2.00000
    111     -16.7451      2.00000
    112     -16.7434      2.00000
    113     -16.7268      2.00000
    114     -16.7194      2.00000
    115     -16.7142      2.00000
    116     -16.7106      2.00000
    117     -16.7043      2.00000
    118     -16.6856      2.00000
    119     -16.6688      2.00000
    120     -16.6400      2.00000
    121     -16.6397      2.00000
    122     -16.6280      2.00000
    123     -16.6148      2.00000
    124     -16.6049      2.00000
    125     -16.5966      2.00000
    126     -16.5873      2.00000
    127     -16.5840      2.00000
    128     -16.5717      2.00000
    129     -16.5523      2.00000
    130     -16.5493      2.00000
    131     -16.5392      2.00000
    132     -16.5118      2.00000
    133     -16.4834      2.00000
    134     -16.4648      2.00000
    135     -16.4469      2.00000
    136     -16.4121      2.00000
    137     -16.3981      2.00000
    138     -16.3794      2.00000
    139     -16.3543      2.00000
    140     -15.7677      2.00000
    141     -15.6883      2.00000
    142     -15.6604      2.00000
    143     -15.6173      2.00000
    144     -15.5617      2.00000
    145     -15.5113      2.00000
    146     -15.5007      2.00000
    147     -15.4800      2.00000
    148     -15.4522      2.00000
    149     -15.4382      2.00000
    150     -15.4062      2.00000
    151     -15.3750      2.00000
    152     -15.3545      2.00000
    153     -15.3436      2.00000
    154     -15.3372      2.00000
    155     -15.3320      2.00000
    156     -15.3167      2.00000
    157     -15.2894      2.00000
    158     -15.2640      2.00000
    159     -15.2548      2.00000
    160     -15.2341      2.00000
    161     -15.2229      2.00000
    162     -15.2099      2.00000
    163     -15.1926      2.00000
    164     -15.1915      2.00000
    165     -15.1869      2.00000
    166     -15.1603      2.00000
    167     -15.1475      2.00000
    168     -15.1451      2.00000
    169     -15.1307      2.00000
    170     -15.1206      2.00000
    171     -15.0941      2.00000
    172     -15.0833      2.00000
    173     -15.0676      2.00000
    174     -15.0579      2.00000
    175     -15.0541      2.00000
    176     -15.0530      2.00000
    177     -15.0186      2.00000
    178     -15.0128      2.00000
    179     -15.0077      2.00000
    180     -14.9771      2.00000
    181     -14.9661      2.00000
    182     -14.9482      2.00000
    183     -14.9336      2.00000
    184     -14.9254      2.00000
    185     -14.8989      2.00000
    186     -14.8965      2.00000
    187     -14.8824      2.00000
    188     -14.8645      2.00000
    189     -14.8421      2.00000
    190     -14.8388      2.00000
    191     -14.8042      2.00000
    192     -14.7790      2.00000
    193     -14.7717      2.00000
    194     -14.7448      2.00000
    195     -14.6461      2.00000
    196     -14.6216      2.00000
    197     -14.5277      2.00000
    198     -14.4736      2.00000
    199      -6.2502      2.00000
    200      -5.4013      2.00000
    201      -5.2836      2.00000
    202      -5.1900      2.00000
    203      -5.1345      2.00000
    204      -5.0491      2.00000
    205      -5.0060      2.00000
    206      -4.9972      2.00000
    207      -4.9534      2.00000
    208      -4.9230      2.00000
    209      -4.9025      2.00000
    210      -4.8171      2.00000
    211      -4.7957      2.00000
    212      -4.7833      2.00000
    213      -4.7085      2.00000
    214      -4.6896      2.00000
    215      -4.6645      2.00000
    216      -4.6148      2.00000
    217      -4.5475      2.00000
    218      -3.5448      2.00000
    219      -3.3778      2.00000
    220      -3.2953      2.00000
    221      -3.2656      2.00000
    222      -3.1697      2.00000
    223      -3.1474      2.00000
    224      -3.1171      2.00000
    225      -3.0963      2.00000
    226      -3.0666      2.00000
    227      -3.0441      2.00000
    228      -3.0309      2.00000
    229      -3.0062      2.00000
    230      -2.9781      2.00000
    231      -2.9751      2.00000
    232      -2.9426      2.00000
    233      -2.9306      2.00000
    234      -2.8802      2.00000
    235      -2.8568      2.00000
    236      -2.8206      2.00000
    237      -2.8076      2.00000
    238      -2.7703      2.00000
    239      -2.7648      2.00000
    240      -2.7546      2.00000
    241      -2.7443      2.00000
    242      -2.7339      2.00000
    243      -2.7240      2.00000
    244      -2.6986      2.00000
    245      -2.6865      2.00000
    246      -2.6750      2.00000
    247      -2.6495      2.00000
    248      -2.6398      2.00000
    249      -2.6216      2.00000
    250      -2.5991      2.00000
    251      -2.5912      2.00000
    252      -2.5794      2.00000
    253      -2.5503      2.00000
    254      -2.5343      2.00000
    255      -2.5268      2.00000
    256      -2.5115      2.00000
    257      -2.4875      2.00000
    258      -2.4517      2.00000
    259      -2.4346      2.00000
    260      -2.4248      2.00000
    261      -2.4037      2.00000
    262      -2.3857      2.00000
    263      -2.3609      2.00000
    264      -2.3538      2.00000
    265      -2.3316      2.00000
    266      -2.2891      2.00000
    267      -2.2758      2.00000
    268      -2.2411      2.00000
    269      -2.2198      2.00000
    270      -2.2153      2.00000
    271      -2.1793      2.00000
    272      -2.1460      2.00000
    273      -2.1267      2.00000
    274      -2.0959      2.00000
    275      -2.0598      2.00000
    276      -1.9495      2.00000
    277      -1.6351      2.00000
    278      -1.3827      2.00000
    279      -1.2066      2.00000
    280      -1.1008      2.00000
    281      -1.0511      2.00000
    282      -1.0049      2.00000
    283      -0.9882      2.00000
    284      -0.9444      2.00000
    285      -0.9192      2.00000
    286      -0.8580      2.00000
    287      -0.8480      2.00000
    288      -0.8163      2.00000
    289      -0.7966      2.00000
    290      -0.7732      2.00000
    291      -0.7535      2.00000
    292      -0.7356      2.00000
    293      -0.7293      2.00000
    294      -0.7018      2.00000
    295      -0.6899      2.00000
    296      -0.6772      2.00000
    297      -0.6490      2.00000
    298      -0.6428      2.00000
    299      -0.6239      2.00000
    300      -0.6058      2.00000
    301      -0.6031      2.00000
    302      -0.5775      2.00000
    303      -0.5569      2.00000
    304      -0.5375      2.00000
    305      -0.5108      2.00000
    306      -0.4933      2.00000
    307      -0.4682      2.00000
    308      -0.4570      2.00000
    309      -0.4442      2.00000
    310      -0.4413      2.00000
    311      -0.4017      2.00000
    312      -0.3907      2.00000
    313      -0.3665      2.00000
    314      -0.3499      2.00000
    315      -0.3448      2.00000
    316      -0.3290      2.00000
    317      -0.3181      2.00000
    318      -0.3116      2.00000
    319      -0.2963      2.00000
    320      -0.2834      2.00000
    321      -0.2656      2.00000
    322      -0.2473      2.00000
    323      -0.2328      2.00000
    324      -0.2220      2.00000
    325      -0.2193      2.00000
    326      -0.1966      2.00000
    327      -0.1781      2.00000
    328      -0.1642      2.00000
    329      -0.1409      2.00000
    330      -0.1330      2.00000
    331      -0.1215      2.00000
    332      -0.1033      2.00000
    333      -0.0841      2.00000
    334      -0.0715      2.00000
    335      -0.0415      2.00000
    336      -0.0192      2.00000
    337      -0.0101      2.00000
    338       0.0027      2.00000
    339       0.0399      2.00000
    340       0.0542      2.00000
    341       0.0597      2.00000
    342       0.0887      2.00000
    343       0.0973      2.00000
    344       0.1175      2.00000
    345       0.1483      2.00000
    346       0.1825      2.00000
    347       0.1882      2.00000
    348       0.2046      2.00000
    349       0.2173      2.00000
    350       0.2378      2.00000
    351       0.2461      2.00000
    352       0.2741      2.00000
    353       0.2995      2.00000
    354       0.3263      2.00000
    355       0.3316      2.00000
    356       0.3727      2.00000
    357       0.3949      2.00000
    358       0.4175      2.00000
    359       0.4380      2.00000
    360       0.4677      2.00000
    361       0.4840      2.00000
    362       0.5115      2.00000
    363       0.5340      2.00000
    364       0.5623      2.00000
    365       0.6266      2.00000
    366       0.6702      2.00000
    367       0.6923      2.00000
    368       0.7016      2.00000
    369       0.7145      2.00000
    370       0.8006      2.00000
    371       0.8482      2.00000
    372       0.8844      2.00000
    373       0.9188      2.00000
    374       0.9281      2.00000
    375       0.9607      2.00000
    376       1.0071      2.00000
    377       1.0459      2.00000
    378       1.0691      2.00000
    379       1.0810      2.00000
    380       1.0879      2.00000
    381       1.0957      2.00000
    382       1.1128      2.00000
    383       1.1217      2.00000
    384       1.1483      2.00000
    385       1.1938      2.00000
    386       1.2006      2.00000
    387       1.2206      2.00000
    388       1.2289      2.00000
    389       1.2408      2.00000
    390       1.2626      2.00000
    391       1.2702      2.00000
    392       1.2879      2.00000
    393       1.3064      2.00000
    394       1.3198      2.00000
    395       1.3290      2.00000
    396       1.3312      2.00000
    397       1.3434      2.00000
    398       1.3674      2.00000
    399       1.3868      2.00000
    400       1.4027      2.00000
    401       1.4048      2.00000
    402       1.4105      2.00000
    403       1.4344      2.00000
    404       1.4451      2.00000
    405       1.4681      2.00000
    406       1.4778      2.00000
    407       1.4833      2.00000
    408       1.4920      2.00000
    409       1.5085      2.00000
    410       1.5152      2.00000
    411       1.5604      2.00000
    412       1.5629      2.00000
    413       1.5794      2.00000
    414       1.5890      2.00000
    415       1.5974      2.00000
    416       1.6188      2.00000
    417       1.6314      2.00000
    418       1.6486      2.00000
    419       1.6803      2.00000
    420       1.7121      2.00000
    421       1.7140      2.00000
    422       1.7297      2.00000
    423       1.7490      2.00000
    424       1.7638      2.00000
    425       1.7785      2.00000
    426       1.7986      2.00000
    427       1.8247      2.00000
    428       1.8850      2.00000
    429       1.9210      2.00000
    430       1.9391      2.00000
    431       1.9945      2.00000
    432       2.0276      2.00000
    433       7.5557      0.00000
    434       7.9497      0.00000
    435       8.0399      0.00000
    436       8.1013      0.00000
    437       8.1380      0.00000
    438       8.1663      0.00000
    439       8.3323      0.00000
    440       8.3507      0.00000
    441       8.4030      0.00000
    442       8.4323      0.00000
    443       8.4929      0.00000
    444       8.5139      0.00000
    445       8.5388      0.00000
    446       8.5755      0.00000
    447       8.6344      0.00000
    448       8.6498      0.00000
    449       8.6537      0.00000
    450       8.6864      0.00000
    451       8.7419      0.00000
    452       8.7481      0.00000
    453       8.7645      0.00000
    454       8.8007      0.00000
    455       8.8224      0.00000
    456       8.8314      0.00000
    457       8.8513      0.00000
    458       8.8761      0.00000
    459       8.9087      0.00000
    460       8.9290      0.00000
    461       8.9510      0.00000
    462       8.9809      0.00000
    463       8.9848      0.00000
    464       9.0057      0.00000
    465       9.0236      0.00000
    466       9.0452      0.00000
    467       9.0608      0.00000
    468       9.0985      0.00000
    469       9.1007      0.00000
    470       9.1223      0.00000
    471       9.1467      0.00000
    472       9.1579      0.00000
    473       9.1734      0.00000
    474       9.1822      0.00000
    475       9.1984      0.00000
    476       9.2219      0.00000
    477       9.2283      0.00000
    478       9.2388      0.00000
    479       9.2659      0.00000
    480       9.2796      0.00000
    481       9.2963      0.00000
    482       9.2973      0.00000
    483       9.3075      0.00000
    484       9.3261      0.00000
    485       9.3336      0.00000
    486       9.3571      0.00000
    487       9.3710      0.00000
    488       9.3800      0.00000
    489       9.3987      0.00000
    490       9.4211      0.00000
    491       9.4260      0.00000
    492       9.4381      0.00000
    493       9.4539      0.00000
    494       9.4712      0.00000
    495       9.4840      0.00000
    496       9.5064      0.00000
    497       9.5282      0.00000
    498       9.5351      0.00000
    499       9.5502      0.00000
    500       9.5640      0.00000
    501       9.5692      0.00000
    502       9.5755      0.00000
    503       9.5898      0.00000
    504       9.6055      0.00000
    505       9.6151      0.00000
    506       9.6357      0.00000
    507       9.6605      0.00000
    508       9.6689      0.00000
    509       9.6702      0.00000
    510       9.6841      0.00000
    511       9.7011      0.00000
    512       9.7237      0.00000
    513       9.7294      0.00000
    514       9.7421      0.00000
    515       9.7479      0.00000
    516       9.7602      0.00000
    517       9.7800      0.00000
    518       9.7929      0.00000
    519       9.8162      0.00000
    520       9.8437      0.00000
    521       9.8501      0.00000
    522       9.8678      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.19269-16744.99664-15826.24350    26.48849    14.26357     1.78723
  Hartree  5551.16550  5650.08823  6121.38875     9.58336    16.61645     5.31207
  E(xc)   -4053.93527 -4053.14046 -4048.90466     0.21646     0.10193     0.00688
  Local   -1867.28856 -2155.24998 -3505.79956   -25.88787   -35.72292    -9.03146
  n-local -2182.82940 -2181.41447 -2199.64673     0.90750     0.15548     0.36263
  augment  1164.27133  1162.58518  1166.13440    -0.80718     0.36252     0.07610
  Kinetic 15137.38044 15106.89920 15079.31927   -14.72761     4.38360     1.34647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.52517   -51.32546   -49.84854    -4.22686     0.16063    -0.14009
  in kB     -47.45145   -50.18978   -48.74555    -4.13333     0.15708    -0.13699
  external pressure =      -48.80 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.415E+01 0.100E+03   -.112E+03 0.532E+01 -.127E+03   0.175E+02 -.947E+01 0.268E+02   0.754E-04 0.205E-03 -.696E-04
   0.100E+03 0.369E+01 0.106E+03   -.120E+03 0.372E+01 -.132E+03   0.194E+02 -.740E+01 0.268E+02   -.650E-03 -.439E-03 -.183E-03
   0.105E+03 0.788E+01 0.905E+02   -.122E+03 0.187E+01 -.117E+03   0.170E+02 -.974E+01 0.263E+02   0.406E-03 0.733E-04 0.932E-03
   -.900E+02 0.211E+01 -.969E+02   0.106E+03 -.131E+02 0.124E+03   -.162E+02 0.110E+02 -.266E+02   0.366E-03 0.232E-03 0.154E-03
   -.108E+03 -.654E+01 -.110E+03   0.126E+03 -.227E+01 0.138E+03   -.174E+02 0.882E+01 -.283E+02   -.566E-03 -.614E-04 0.193E-03
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.916E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.122E-03 0.681E-04 -.479E-04
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.988E+02 -.127E+03   -.644E+00 0.199E+02 0.267E+02   0.132E-03 0.575E-04 0.327E-04
   -.639E+02 0.845E+02 0.102E+03   0.670E+02 -.105E+03 -.129E+03   -.310E+01 0.209E+02 0.268E+02   0.573E-03 0.306E-03 0.203E-03
   -.674E+02 0.901E+02 0.821E+02   0.674E+02 -.111E+03 -.107E+03   -.734E-02 0.207E+02 0.248E+02   -.499E-03 -.117E-03 0.817E-03
   0.448E+02 -.768E+02 -.907E+02   -.431E+02 0.964E+02 0.117E+03   -.165E+01 -.195E+02 -.261E+02   0.231E-03 0.250E-03 0.157E-03
   0.695E+02 -.916E+02 -.109E+03   -.722E+02 0.112E+03 0.136E+03   0.270E+01 -.207E+02 -.274E+02   0.142E-03 -.391E-03 0.167E-04
   0.453E+02 -.760E+02 -.100E+03   -.445E+02 0.958E+02 0.128E+03   -.789E+00 -.198E+02 -.274E+02   0.111E-03 0.430E-04 -.557E-04
   -.425E+02 -.833E+02 0.998E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   0.284E-04 0.215E-03 -.192E-04
   -.425E+02 -.897E+02 0.102E+03   0.598E+02 0.101E+03 -.128E+03   -.173E+02 -.118E+02 0.269E+02   0.183E-03 0.595E-03 -.497E-03
   -.504E+02 -.928E+02 0.980E+02   0.679E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   0.586E-04 0.376E-03 0.888E-03
   0.432E+02 0.748E+02 -.102E+03   -.605E+02 -.831E+02 0.129E+03   0.174E+02 0.833E+01 -.268E+02   0.284E-03 0.492E-03 0.207E-03
   0.566E+02 0.822E+02 -.118E+03   -.726E+02 -.941E+02 0.144E+03   0.160E+02 0.118E+02 -.252E+02   0.649E-03 -.495E-03 -.170E-02
   0.420E+02 0.775E+02 -.102E+03   -.594E+02 -.870E+02 0.129E+03   0.173E+02 0.956E+01 -.275E+02   0.901E-04 -.116E-03 -.327E-03
   -.933E+02 -.377E+01 0.101E+03   0.111E+03 -.557E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.765E-04 0.315E-03 0.775E-03
   -.919E+02 0.598E+01 0.972E+02   0.110E+03 -.156E+02 -.125E+03   -.178E+02 0.965E+01 0.280E+02   -.105E-02 -.685E-03 -.152E-02
   -.916E+02 -.148E+01 0.102E+03   0.109E+03 -.816E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   0.981E-04 0.837E-04 0.434E-03
   0.875E+02 -.857E+00 -.101E+03   -.104E+03 0.115E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.104E-03 0.293E-03 0.612E-03
   0.856E+02 -.267E+01 -.926E+02   -.101E+03 0.143E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   0.564E-03 0.406E-03 -.868E-03
   0.878E+02 0.150E+01 -.989E+02   -.105E+03 0.898E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   -.617E-04 0.298E-03 0.875E-03
   0.523E+02 -.782E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.596E+00 -.200E+02 0.273E+02   0.439E-03 0.132E-03 0.330E-03
   0.533E+02 -.754E+02 0.936E+02   -.537E+02 0.948E+02 -.122E+03   0.466E+00 -.194E+02 0.284E+02   0.107E-02 -.775E-03 -.157E-02
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.964E+02 -.131E+03   0.128E+00 -.195E+02 0.266E+02   -.408E-04 -.212E-04 0.378E-03
   -.439E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   0.220E-04 0.953E-04 0.583E-03
   -.511E+02 0.770E+02 -.843E+02   0.490E+02 -.961E+02 0.110E+03   0.205E+01 0.190E+02 -.262E+02   -.795E-03 0.643E-03 -.108E-02
   -.459E+02 0.705E+02 -.989E+02   0.454E+02 -.898E+02 0.127E+03   0.561E+00 0.194E+02 -.284E+02   -.889E-04 0.976E-04 0.843E-03
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.160E-03 0.223E-04 0.104E-02
   0.515E+02 0.582E+02 0.924E+02   -.691E+02 -.632E+02 -.121E+03   0.176E+02 0.500E+01 0.288E+02   0.103E-02 0.257E-02 -.269E-02
   0.429E+02 0.784E+02 0.106E+03   -.598E+02 -.880E+02 -.132E+03   0.169E+02 0.960E+01 0.266E+02   0.442E-04 0.242E-03 0.320E-03
   -.429E+02 -.755E+02 -.102E+03   0.603E+02 0.842E+02 0.129E+03   -.175E+02 -.867E+01 -.271E+02   0.986E-04 0.142E-03 0.625E-03
   -.465E+02 -.654E+02 -.106E+03   0.632E+02 0.730E+02 0.133E+03   -.167E+02 -.756E+01 -.263E+02   0.414E-03 0.250E-02 -.977E-03
   -.402E+02 -.743E+02 -.980E+02   0.578E+02 0.823E+02 0.126E+03   -.176E+02 -.807E+01 -.283E+02   0.311E-04 -.715E-03 0.117E-02
   -.651E+02 -.238E+02 0.579E+00   0.909E+02 0.429E+02 -.517E+00   -.258E+02 -.191E+02 -.621E-01   0.270E-03 0.136E-03 0.279E-03
   -.668E+02 -.240E+02 0.220E+01   0.925E+02 0.440E+02 -.185E+01   -.257E+02 -.201E+02 -.356E+00   -.165E-03 0.836E-03 -.858E-03
   -.737E+02 -.201E+02 0.104E+02   0.998E+02 0.384E+02 -.110E+02   -.261E+02 -.182E+02 0.581E+00   0.306E-03 0.697E-04 0.957E-03
   0.667E+02 0.234E+02 0.195E+01   -.927E+02 -.421E+02 -.196E+01   0.260E+02 0.187E+02 0.453E-02   0.148E-03 0.281E-03 0.495E-03
   0.775E+02 0.174E+02 -.233E+01   -.101E+03 -.390E+02 0.209E+01   0.238E+02 0.216E+02 0.243E+00   -.563E-03 0.156E-03 -.842E-03
   0.617E+02 0.238E+02 -.598E+00   -.874E+02 -.430E+02 0.976E+00   0.257E+02 0.192E+02 -.376E+00   0.662E-04 0.479E-04 0.140E-03
   0.520E+02 -.413E+02 -.125E+01   -.815E+02 0.540E+02 0.137E+01   0.295E+02 -.127E+02 -.115E+00   -.771E-04 0.190E-03 0.353E-03
   0.531E+02 -.406E+02 0.197E+01   -.828E+02 0.533E+02 -.232E+01   0.298E+02 -.127E+02 0.348E+00   0.361E-03 0.868E-03 -.119E-02
   0.516E+02 -.418E+02 0.629E+00   -.808E+02 0.554E+02 0.139E+00   0.291E+02 -.136E+02 -.767E+00   -.174E-03 0.480E-03 0.125E-02
   -.513E+02 0.442E+02 0.810E+00   0.804E+02 -.570E+02 -.130E+01   -.292E+02 0.128E+02 0.491E+00   0.764E-04 0.150E-03 0.657E-03
   -.567E+02 0.232E+02 -.738E+01   0.871E+02 -.350E+02 0.731E+01   -.304E+02 0.118E+02 0.678E-01   0.110E-02 0.550E-03 -.117E-02
   -.518E+02 0.438E+02 0.156E+01   0.813E+02 -.565E+02 -.148E+01   -.295E+02 0.127E+02 -.850E-01   -.507E-04 0.142E-03 0.604E-06
   0.108E+02 0.666E+02 -.338E-01   -.701E+01 -.985E+02 0.132E+00   -.377E+01 0.319E+02 -.978E-01   0.218E-03 0.103E-03 0.253E-03
   -.368E+01 0.672E+02 -.633E+01   0.880E+01 -.995E+02 0.728E+01   -.512E+01 0.323E+02 -.944E+00   0.906E-04 0.215E-03 -.976E-03
   0.176E+02 0.700E+02 -.298E+01   -.144E+02 -.102E+03 0.391E+01   -.321E+01 0.317E+02 -.930E+00   -.533E-04 -.305E-04 0.118E-02
   -.956E+01 -.680E+02 -.142E+01   0.593E+01 0.999E+02 0.151E+01   0.363E+01 -.319E+02 -.859E-01   0.235E-03 0.453E-03 0.570E-03
   0.137E+02 -.563E+02 -.317E+01   -.207E+02 0.876E+02 0.290E+01   0.706E+01 -.313E+02 0.269E+00   -.373E-03 0.373E-03 -.652E-03
   -.960E+01 -.668E+02 0.315E+01   0.574E+01 0.986E+02 -.316E+01   0.386E+01 -.319E+02 0.999E-02   0.245E-04 0.600E-04 0.809E-04
   -.858E+02 0.132E+02 0.215E+01   0.114E+03 0.162E+01 -.281E+01   -.285E+02 -.148E+02 0.652E+00   0.223E-03 0.282E-03 0.175E-03
   -.793E+02 0.862E+01 0.168E+02   0.107E+03 0.697E+01 -.198E+02   -.277E+02 -.156E+02 0.299E+01   -.792E-04 0.167E-03 -.130E-02
   -.875E+02 0.134E+02 -.325E+01   0.116E+03 0.144E+01 0.339E+01   -.289E+02 -.148E+02 -.143E+00   -.355E-04 0.687E-04 0.858E-03
   0.843E+02 -.134E+02 0.254E+01   -.113E+03 -.142E+01 -.332E+01   0.285E+02 0.149E+02 0.780E+00   0.391E-03 0.433E-03 0.834E-03
   0.697E+02 0.760E+01 0.287E+01   -.962E+02 -.242E+02 -.345E+01   0.266E+02 0.166E+02 0.585E+00   -.648E-03 -.105E-03 0.184E-03
   0.854E+02 -.126E+02 0.660E+01   -.114E+03 -.224E+01 -.735E+01   0.283E+02 0.149E+02 0.750E+00   0.660E-04 0.772E-04 -.368E-04
   0.319E+02 -.811E+02 0.386E+01   -.589E+02 0.983E+02 -.472E+01   0.270E+02 -.172E+02 0.862E+00   0.755E-04 0.814E-04 0.153E-03
   0.404E+02 -.758E+02 0.787E+01   -.680E+02 0.924E+02 -.102E+02   0.276E+02 -.166E+02 0.232E+01   0.609E-04 0.328E-03 -.125E-02
   0.318E+02 -.849E+02 0.510E+01   -.591E+02 0.103E+03 -.585E+01   0.273E+02 -.177E+02 0.744E+00   0.818E-04 0.119E-03 0.654E-03
   -.350E+02 0.829E+02 0.196E+01   0.622E+02 -.100E+03 -.254E+01   -.272E+02 0.176E+02 0.579E+00   0.257E-03 -.649E-05 0.579E-03
   -.560E+02 0.553E+02 -.176E+02   0.842E+02 -.690E+02 0.192E+02   -.282E+02 0.137E+02 -.156E+01   0.205E-03 -.218E-03 0.298E-03
   -.317E+02 0.805E+02 0.287E+01   0.587E+02 -.977E+02 -.302E+01   -.270E+02 0.173E+02 0.152E+00   0.765E-04 0.222E-04 -.127E-04
   0.555E+02 0.674E+02 0.220E+01   -.569E+02 -.994E+02 -.301E+01   0.141E+01 0.321E+02 0.807E+00   -.339E-05 0.117E-03 0.213E-03
   0.575E+02 0.675E+02 0.107E+02   -.594E+02 -.995E+02 -.122E+02   0.191E+01 0.319E+02 0.147E+01   0.487E-03 0.166E-02 -.403E-03
   0.627E+02 0.680E+02 0.929E+01   -.648E+02 -.100E+03 -.106E+02   0.213E+01 0.321E+02 0.128E+01   -.178E-03 0.149E-03 0.309E-03
   -.546E+02 -.671E+02 0.366E+01   0.561E+02 0.991E+02 -.480E+01   -.145E+01 -.320E+02 0.113E+01   0.173E-03 0.692E-04 0.749E-03
   -.449E+02 -.640E+02 -.292E+02   0.457E+02 0.957E+02 0.352E+02   -.755E+00 -.317E+02 -.601E+01   0.445E-03 0.502E-03 0.862E-03
   -.532E+02 -.675E+02 0.164E+01   0.546E+02 0.995E+02 -.161E+01   -.136E+01 -.320E+02 -.304E-01   -.525E-04 -.132E-04 0.756E-04
   -.686E-01 0.152E+00 0.301E+02   0.439E-01 -.158E-01 -.630E+02   0.252E-01 -.136E+00 0.329E+02   0.271E-04 0.140E-03 0.443E-03
   -.172E+02 -.368E+02 0.283E+02   0.284E+02 0.616E+02 -.464E+02   -.112E+02 -.248E+02 0.182E+02   -.174E-02 -.328E-02 0.529E-02
   0.176E-01 0.198E+01 0.503E+02   -.412E+00 -.239E+01 -.828E+02   0.394E+00 0.401E+00 0.325E+02   -.107E-03 -.144E-03 0.164E-02
   0.250E-01 -.228E+01 0.232E+02   0.326E+00 0.322E+01 -.561E+02   -.350E+00 -.940E+00 0.329E+02   0.635E-04 0.107E-03 -.241E-03
   0.344E+02 0.779E+02 -.490E+02   -.461E+02 -.107E+03 0.650E+02   0.117E+02 0.295E+02 -.160E+02   -.160E-02 -.340E-02 -.487E-02
   0.304E-01 0.282E+00 0.303E+02   -.263E+00 -.502E+00 -.631E+02   0.232E+00 0.220E+00 0.328E+02   -.187E-04 0.210E-04 0.186E-04
   0.107E+03 0.456E+02 0.275E+01   -.105E+03 -.464E+02 -.274E+01   -.195E+01 0.811E+00 -.258E-02   -.969E-06 0.181E-04 0.282E-03
   0.112E+03 0.578E+02 0.123E+02   -.110E+03 -.573E+02 -.125E+02   -.257E+01 -.474E+00 0.189E+00   0.282E-03 0.135E-02 -.124E-02
   0.115E+03 0.358E+02 0.424E+02   -.113E+03 -.371E+02 -.408E+02   -.189E+01 0.128E+01 -.160E+01   0.282E-03 0.189E-03 0.262E-02
   -.105E+03 -.443E+02 -.357E+01   0.103E+03 0.451E+02 0.320E+01   0.190E+01 -.845E+00 0.371E+00   -.841E-04 -.104E-03 0.102E-02
   -.126E+03 -.662E+02 -.646E+01   0.123E+03 0.653E+02 0.740E+01   0.319E+01 0.933E+00 -.938E+00   0.102E-03 -.357E-03 -.196E-02
   -.107E+03 -.483E+02 0.111E+02   0.105E+03 0.490E+02 -.106E+02   0.201E+01 -.730E+00 -.446E+00   -.357E-04 -.112E-03 0.137E-03
   -.964E+02 0.703E+02 0.293E+01   0.961E+02 -.682E+02 -.293E+01   0.328E+00 -.210E+01 0.167E-02   -.342E-04 0.932E-04 0.323E-03
   -.100E+03 0.645E+02 0.173E+01   0.992E+02 -.625E+02 -.251E+01   0.991E+00 -.202E+01 0.777E+00   -.111E-02 -.683E-03 -.125E-02
   -.103E+03 0.722E+02 0.280E+02   0.103E+03 -.702E+02 -.271E+02   0.235E-01 -.201E+01 -.953E+00   -.444E-03 -.441E-04 0.179E-02
   0.935E+02 -.751E+02 -.340E+01   -.932E+02 0.729E+02 0.299E+01   -.277E+00 0.215E+01 0.410E+00   -.967E-04 0.196E-03 0.548E-03
   0.108E+03 -.442E+02 -.167E+02   -.106E+03 0.422E+02 0.168E+02   -.214E+01 0.198E+01 -.619E-01   0.778E-03 -.218E-03 -.146E-02
   0.928E+02 -.690E+02 0.118E+02   -.925E+02 0.669E+02 -.114E+02   -.345E+00 0.208E+01 -.441E+00   0.637E-04 0.644E-04 0.106E-03
   -.105E+02 -.118E+03 0.376E+01   0.885E+01 0.116E+03 -.375E+01   0.160E+01 0.132E+01 -.140E-01   -.962E-04 0.100E-04 0.392E-03
   0.152E+02 -.116E+03 -.528E+01   -.157E+02 0.114E+03 0.444E+01   0.516E+00 0.209E+01 0.846E+00   0.390E-03 -.103E-02 -.115E-02
   -.142E+02 -.124E+03 0.305E+02   0.123E+02 0.123E+03 -.297E+02   0.182E+01 0.120E+01 -.767E+00   0.884E-04 -.381E-03 0.187E-02
   0.106E+02 0.118E+03 -.592E+01   -.893E+01 -.116E+03 0.548E+01   -.167E+01 -.138E+01 0.444E+00   -.293E-04 0.864E-04 0.374E-03
   -.539E+02 0.105E+03 -.101E+02   0.529E+02 -.103E+03 0.105E+02   0.102E+01 -.255E+01 -.414E+00   -.108E-02 0.206E-03 -.133E-02
   0.119E+02 0.116E+03 0.118E+02   -.103E+02 -.114E+03 -.113E+02   -.160E+01 -.138E+01 -.484E+00   -.316E-04 0.740E-04 0.122E-03
   -.741E+01 0.310E+01 -.577E+02   0.748E+01 -.312E+01 0.573E+02   -.679E-01 0.155E-01 0.316E+00   0.475E-03 -.197E-03 -.102E-03
   0.258E+01 0.185E+02 -.444E+02   -.229E+01 -.185E+02 0.449E+02   -.290E+00 -.230E-01 -.493E+00   -.893E-04 0.437E-03 0.769E-03
   0.186E+00 0.239E+01 -.488E+02   -.143E+00 -.234E+01 0.491E+02   -.433E-01 -.506E-01 -.301E+00   0.595E-04 -.476E-04 -.984E-04
   0.113E+02 0.553E+01 0.440E+02   -.112E+02 -.532E+01 -.446E+02   -.139E+00 -.210E+00 0.610E+00   0.183E-03 0.324E-03 -.930E-03
   0.946E+01 -.130E+02 0.543E+02   -.970E+01 0.130E+02 -.536E+02   0.235E+00 0.671E-01 -.756E+00   -.137E-04 -.308E-04 0.236E-03
   0.965E+00 -.368E+00 0.550E+02   -.927E+00 0.349E+00 -.550E+02   -.384E-01 0.199E-01 -.440E-02   0.365E-04 -.513E-04 -.126E-03
   0.300E+01 -.530E+00 -.621E+02   -.293E+01 0.496E+00 0.618E+02   -.699E-01 0.350E-01 0.304E+00   0.506E-04 -.200E-03 0.922E-03
   0.666E+01 -.177E+02 -.578E+02   -.710E+01 0.175E+02 0.575E+02   0.447E+00 0.168E+00 0.358E+00   0.276E-03 0.176E-03 -.121E-02
   0.203E+01 0.378E+01 -.315E+02   -.192E+01 -.366E+01 0.326E+02   -.112E+00 -.115E+00 -.105E+01   -.610E-04 0.102E-03 0.101E-02
   -.542E+01 0.207E+01 0.437E+02   0.535E+01 -.206E+01 -.442E+02   0.677E-01 -.720E-02 0.535E+00   0.122E-03 -.175E-03 0.774E-03
   -.124E+02 -.109E+02 0.257E+02   0.122E+02 0.104E+02 -.269E+02   0.227E+00 0.543E+00 0.114E+01   0.278E-03 0.827E-04 -.170E-02
   0.298E+01 0.315E+01 0.734E+02   -.287E+01 -.308E+01 -.727E+02   -.110E+00 -.696E-01 -.658E+00   0.121E-03 -.139E-03 0.918E-03
   0.102E+02 0.413E+02 0.984E+00   -.112E+02 -.405E+02 -.872E+00   0.998E+00 -.748E+00 -.113E+00   0.126E-03 0.229E-03 0.199E-03
   0.708E+01 0.370E+02 0.570E+01   -.823E+01 -.365E+02 -.561E+01   0.115E+01 -.441E+00 -.849E-01   -.495E-04 0.156E-03 -.663E-03
   0.113E+02 0.431E+02 -.100E+01   -.124E+02 -.422E+02 0.149E+01   0.101E+01 -.943E+00 -.495E+00   0.204E-04 0.133E-03 0.893E-03
   -.866E+01 -.416E+02 0.170E+01   0.969E+01 0.408E+02 -.179E+01   -.103E+01 0.824E+00 0.915E-01   0.278E-03 0.475E-03 0.594E-03
   -.145E+02 -.310E+02 -.145E+01   0.163E+02 0.300E+02 0.146E+01   -.177E+01 0.101E+01 -.136E-01   -.861E-03 0.310E-04 -.351E-03
   -.863E+01 -.415E+02 0.335E+01   0.970E+01 0.407E+02 -.305E+01   -.106E+01 0.766E+00 -.310E+00   0.577E-05 0.109E-03 0.965E-04
   -.412E+02 -.131E+02 0.147E+01   0.410E+02 0.118E+02 -.137E+01   0.152E+00 0.129E+01 -.101E+00   0.974E-04 0.739E-04 0.226E-03
   -.440E+02 -.764E+01 0.571E+01   0.439E+02 0.673E+01 -.586E+01   0.570E-01 0.918E+00 0.153E+00   -.144E-04 0.631E-03 -.533E-03
   -.463E+02 -.175E+02 0.857E+00   0.458E+02 0.160E+02 -.219E+00   0.547E+00 0.145E+01 -.642E+00   -.204E-04 0.511E-04 0.735E-03
   0.422E+02 0.141E+02 0.345E+01   -.419E+02 -.129E+02 -.363E+01   -.329E+00 -.126E+01 0.182E+00   0.261E-03 0.168E-03 0.323E-03
   0.461E+02 -.834E+00 -.628E+01   -.461E+02 0.288E+01 0.607E+01   0.589E-01 -.204E+01 0.208E+00   0.312E-03 -.430E-03 -.484E-03
   0.402E+02 0.121E+02 0.304E+01   -.401E+02 -.108E+02 -.274E+01   -.131E+00 -.128E+01 -.305E+00   0.546E-05 -.176E-04 0.970E-04
   0.316E+02 -.286E+02 0.306E+00   -.304E+02 0.291E+02 -.190E+00   -.114E+01 -.505E+00 -.116E+00   0.579E-04 0.133E-03 0.263E-03
   0.256E+02 -.252E+02 -.950E+00   -.250E+02 0.258E+02 0.162E+00   -.571E+00 -.687E+00 0.799E+00   0.540E-03 0.162E-02 -.457E-03
   0.328E+02 -.286E+02 0.434E+01   -.316E+02 0.290E+02 -.371E+01   -.112E+01 -.409E+00 -.634E+00   -.920E-04 0.902E-04 0.849E-03
   -.309E+02 0.277E+02 -.401E+00   0.297E+02 -.283E+02 0.267E+00   0.122E+01 0.546E+00 0.135E+00   0.194E-03 0.168E-03 0.680E-03
   -.176E+02 0.176E+02 -.156E+02   0.174E+02 -.178E+02 0.139E+02   0.250E+00 0.215E+00 0.174E+01   0.142E-02 0.117E-02 -.191E-02
   -.307E+02 0.295E+02 0.307E+01   0.295E+02 -.300E+02 -.267E+01   0.115E+01 0.514E+00 -.410E+00   0.558E-04 0.225E-04 0.691E-05
   0.784E+00 0.912E+00 -.775E+02   -.867E+00 -.112E+01 0.853E+02   0.842E-01 0.211E+00 -.783E+01   -.130E-04 -.371E-04 -.161E-03
   -.109E+02 -.177E+02 -.347E+02   0.128E+02 0.226E+02 0.381E+02   -.196E+01 -.484E+01 -.336E+01   -.173E-03 -.523E-03 -.503E-03
   -.286E+00 -.289E+00 -.755E+02   0.332E+00 0.337E+00 0.833E+02   -.455E-01 -.480E-01 -.785E+01   -.355E-05 0.246E-05 -.102E-04
   0.110E-01 0.359E+00 -.751E+02   -.107E-01 -.391E+00 0.829E+02   0.194E-03 0.330E-01 -.786E+01   -.411E-05 0.450E-05 0.913E-04
   -.151E+01 -.693E+01 0.561E+02   0.179E+01 0.788E+01 -.632E+02   -.287E+00 -.979E+00 0.707E+01   -.158E-03 -.402E-03 0.263E-03
   -.612E+00 -.213E+00 -.713E+02   0.684E+00 0.271E+00 0.792E+02   -.717E-01 -.570E-01 -.787E+01   -.711E-05 -.755E-05 0.167E-03
   0.195E+02 0.408E+02 -.399E+02   -.222E+02 -.468E+02 0.441E+02   0.265E+01 0.595E+01 -.420E+01   -.302E-03 -.696E-03 0.446E-03
 -----------------------------------------------------------------------------------------------
   -.113E+01 -.224E+01 -.991E+02   -.245E-12 -.512E-12 0.213E-12   0.113E+01 0.223E+01 0.991E+02   0.526E-02 0.120E-01 0.823E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84455      0.68004      0.43209         0.001434      0.000552      0.002172
      2.73138      0.59768      7.40349        -0.006383     -0.000653      0.000500
      2.89772      0.69457     14.24449         0.000207     -0.000485      0.002021
      1.86757      7.53680      6.39231         0.002538      0.002628      0.001400
      2.00063      7.58003     13.29169        -0.004136      0.002537     -0.002804
      1.87125      7.54829     20.21883         0.000272      0.000092      0.002677
      7.54673      2.10794      0.43614         0.000559      0.001716      0.002498
      7.61167      2.08501      7.37663         0.005152     -0.004157     -0.000988
      7.48728      2.11449     14.26599         0.000181      0.001144      0.004746
     -2.65934      6.11693      6.37069         0.000595     -0.000867     -0.003861
     -2.84832      6.21969     13.26421        -0.000332     -0.001755     -0.001773
     -2.70475      6.12986     20.21293         0.000325      0.000924      0.002063
      3.94353      5.46899      0.43936        -0.000376      0.000243      0.002356
      3.96788      5.54764      7.38532         0.004765      0.004636     -0.006303
      3.95499      5.46333     14.28216        -0.002156      0.002071      0.006668
      0.82325      2.87313      6.41380         0.001739      0.001653      0.001132
      0.77598      2.45057     13.09322         0.005486     -0.002386     -0.013830
      0.82359      2.84032     20.20151        -0.001071     -0.001898      0.002888
      1.94136      7.59177      3.89349        -0.000183      0.001519      0.001756
      2.00560      7.56786     10.79988        -0.014378     -0.001438      0.005211
      1.94455      7.58506     17.72014        -0.001000      0.001546      0.004120
      2.90357      0.72135      2.93396         0.001637      0.001096     -0.001110
      2.96516      0.74676      9.88594        -0.001362      0.002374      0.002418
      2.87906      0.72082     16.75035        -0.000961      0.002070      0.001731
     -2.75036      6.14405      3.87468         0.002144      0.000286     -0.000537
     -2.76069      6.14177     10.78046         0.009190     -0.007715      0.003376
     -2.74999      6.13835     17.71052        -0.000350     -0.002066      0.004155
      7.46689      2.14729      2.93652        -0.000255      0.002369     -0.001393
      7.36811      2.22136      9.85580        -0.000834      0.001082      0.002242
      7.48125      2.17987     16.76412        -0.001096      0.001628     -0.000713
      0.82668      2.76753      3.90840         0.001259      0.000617      0.002908
      0.85154      2.98653     10.66862         0.007756      0.007823      0.002246
      0.82556      2.82635     17.69657         0.002842      0.002058      0.003605
      3.95243      5.38285      2.94064         0.000680     -0.000007      0.000105
      3.94230      5.42606      9.88876        -0.001713      0.006970     -0.007206
      3.94135      5.32992     16.77926        -0.000937     -0.004090     -0.000110
     -0.84232      4.01883      1.68379        -0.001983     -0.001733      0.000500
     -0.89290      4.06926      8.59975        -0.002899      0.000862      0.000442
     -0.82369      4.00631     15.45112        -0.003089     -0.003930      0.000095
      5.61895      4.25492      5.13613        -0.002576     -0.001048     -0.000760
      5.69324      4.17729     12.04962        -0.002997     -0.001232     -0.000881
      5.62495      4.24168     18.96901        -0.002313     -0.001924      0.001695
      1.70882      5.51794      1.68983         0.005622     -0.001144      0.001075
      1.71848      5.55506      8.60824         0.001187      0.002683     -0.003154
      1.71201      5.54569     15.51731         0.003476      0.000970      0.002274
      3.05866      2.72327      5.15380         0.002915     -0.000230      0.000908
      3.06466      2.69086     11.99631         0.004138      0.001668     -0.001275
      3.06329      2.74326     18.94859         0.005352     -0.001217      0.000956
     -0.85952      6.98917      1.68165        -0.000031      0.005792      0.000372
     -0.84954      6.97989      8.63708         0.000208      0.005092      0.000088
     -0.86515      6.99365     15.51458        -0.001407      0.002568      0.001951
      5.64868      1.28252      5.14834         0.000840      0.004133      0.001057
      5.65842      1.25378     12.03782        -0.001564      0.002952      0.000008
      5.63932      1.27922     18.95529        -0.000428      0.003437      0.000942
      5.02741      1.02844      1.64320        -0.000506      0.000899      0.000037
      4.99522      1.03475      8.47201        -0.000107      0.004777     -0.003159
      5.04033      1.02927     15.50233        -0.000560      0.000813      0.000324
     -0.25093      7.24606      5.09736         0.002174      0.002162      0.002127
     -0.14673      7.18854     12.04318        -0.005111      0.002483      0.005972
     -0.24689      7.23861     18.91432         0.000631      0.001318      0.000329
      6.14923      3.83192      1.63411         0.001027      0.000458     -0.000085
      6.11974      3.84248      8.45219        -0.001766      0.000111     -0.002689
      6.15182      3.86694     15.46108         0.002101     -0.001095     -0.001162
     -1.36857      4.41166      5.08612         0.000474     -0.000005      0.000878
     -1.35076      4.53952     12.11618         0.001659     -0.005644      0.005333
     -1.36920      4.43124     18.94020        -0.000958      0.000589      0.001109
      3.15210      3.39768      1.64071         0.000655      0.002335      0.000371
      3.16172      3.43973      8.54156         0.001970      0.003910      0.000427
      3.10293      3.39122     15.42026        -0.001150      0.005158     -0.002925
      1.62205      4.84968      5.10041         0.001375      0.002362      0.000810
      1.60477      4.75375     12.27036         0.001233     -0.006366      0.003462
      1.61564      4.86229     18.94309         0.000352      0.000711      0.001633
      4.77625      8.26567      1.91227         0.000460      0.000704      0.000905
      4.73498      8.22271      9.08743        -0.012395     -0.022870      0.028953
      4.76697      8.26528     15.85563        -0.000494     -0.000229     -0.000528
      4.77712      8.25436      5.36777         0.000718      0.001128     -0.000296
      0.08295      0.24795     11.86339        -0.006917     -0.015006     -0.012944
      4.77655      8.26440     19.16318        -0.000029     -0.000032     -0.001753
      1.19329      2.06441      1.66210        -0.000479      0.001149      0.000283
      1.18432      2.03709      8.56024        -0.000575      0.000884      0.001386
      1.17145      2.02149     15.52147        -0.001323     -0.000339     -0.002944
      3.57558      6.19267      5.10181        -0.000032      0.002202      0.000301
      3.55959      6.12239     12.12054         0.000273      0.005475      0.000747
      3.57406      6.19033     18.96644        -0.000651      0.000648     -0.000478
      2.38473      8.26814      1.66234         0.000416      0.000377      0.000221
      7.10537      0.02212      8.53263        -0.003178      0.001480      0.005034
      7.18785      0.01057     15.54489        -0.000269     -0.000386      0.000425
     -2.38860      8.26521      5.09182         0.000571      0.000287      0.000663
     -2.16308      8.24482     12.04869        -0.006384     -0.001312      0.000768
     -2.37766      8.26779     18.95988        -0.000074     -0.000036     -0.000997
      5.96865      6.19438      1.65763         0.000874      0.001230     -0.000052
     -3.45944      6.18619      8.51089         0.010046     -0.001446      0.003054
      5.94188      6.22325     15.53664         0.000296      0.000821     -0.000020
      8.35632      2.05169      5.09542         0.000851      0.000776      0.001087
      7.97507      2.27651     12.04660         0.003953     -0.004960      0.001105
      8.35338      2.07004     18.96255         0.001144      0.000534     -0.000994
      0.01142      5.51399      6.83473         0.000843      0.000936      0.001710
      0.00998      5.57926     13.85157        -0.000592      0.000694      0.001712
      0.00191      5.51971     20.69388         0.000325      0.001045     -0.000127
      4.75649      2.78092      6.78643        -0.000032      0.003237      0.000425
      4.74271      2.73366     13.78841        -0.000291      0.000451     -0.000625
      4.77172      2.74838     20.66580         0.000090      0.000447     -0.000498
      4.77828      2.75229      3.38202         0.000835      0.000691      0.000077
      4.75533      2.74637     10.25306         0.001118      0.000641      0.000743
      4.77545      2.78099     17.25685        -0.000525      0.001086     -0.001022
     -0.00390      5.51200      3.36909         0.000118      0.001567      0.000724
      0.04827      5.44169     10.30101         0.000405      0.002841      0.002307
     -0.00303      5.49327     17.24302         0.000096     -0.000434      0.000284
      3.67456      0.24721      1.67221         0.001070     -0.003553     -0.000428
      3.66024      0.23231      8.59243        -0.002122     -0.006122      0.001220
      3.68510      0.25493     15.51563        -0.000969     -0.002008     -0.002412
      1.10436      8.02206      5.12694         0.001273     -0.000670      0.000669
      1.18754      8.00284     12.04176         0.001950     -0.006340     -0.002353
      1.10563      8.02065     18.95524         0.000982     -0.003794     -0.004893
      7.50070      3.04845      1.67188         0.004207      0.001400      0.000717
      7.47555      3.07648      8.55977         0.006941      0.007216      0.005386
      7.49071      3.06817     15.49846         0.003651      0.000456     -0.003393
     -2.71085      5.20767      5.11019         0.006302      0.007562      0.003726
     -2.74308      5.26053     12.05231         0.003453      0.004862     -0.002826
     -2.72127      5.21434     18.96167         0.004336      0.004434     -0.004563
      3.15445      4.95981      1.67716        -0.005044      0.002770     -0.000364
      3.16633      5.00298      8.59562         0.000838      0.005213      0.010190
      3.14182      4.95024     15.50854        -0.000627      0.000796     -0.002649
      1.61344      3.28760      5.13985        -0.003925     -0.001648      0.001364
      1.60830      3.21844     11.99962        -0.008077      0.003539      0.000285
      1.61676      3.29945     18.95141        -0.007184      0.001141     -0.008238
      4.76671      8.22807      6.34532         0.001163      0.000495     -0.002840
      0.40876      1.07441     12.38133        -0.003090     -0.012652     -0.019596
     -4.76965      8.27053     20.14196         0.000229      0.000567      0.002428
      4.77635      8.26152      2.89052         0.000462      0.000935      0.000875
      0.13455      0.41215     10.86961        -0.010754     -0.026479     -0.020838
     -4.77580      8.27284     16.83517         0.000344      0.000900      0.003404
      4.40054      7.46681      9.61749        -0.003777     -0.018095     -0.027957
 -----------------------------------------------------------------------------------
    total drift:                                0.004454      0.000074     -0.006443


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69354139 eV

  energy  without entropy=     -941.69354139  energy(sigma->0) =     -941.69354139
 
 d Force = 0.2037711E-02[ 0.194E-02, 0.213E-02]  d Energy = 0.2055373E-02-0.177E-04
 d Force = 0.6794705E+00[ 0.680E+00, 0.679E+00]  d Ewald  = 0.6795419E+00-0.714E-04


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


    POTLOK:  cpu time    0.06: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.52517     -4.22686     -0.14009
     -4.22686    -51.32546      0.16063
     -0.14009      0.16063    -49.84854
  FORCES: max atom, RMS     0.038922    0.007866
  FORCE total and by dimension    0.090714    0.028953
  Stress total and by dimension   86.658498   51.325459
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.397E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2264
 eigenvalue spectrum of G is  0.3668  2.0860


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


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

 real space projection operators:
  total allocation   :      61449.45 KBytes
  max/ min on nodes  :       5758.62       4789.60

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   11.71: real time   11.77


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.1671572E-02  (-0.3683476E-01)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8835274 magnetization 

 Broyden mixing:
  rms(total) = 0.12409E-01    rms(broyden)= 0.12332E-01
  rms(prec ) = 0.12650E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.49072167
  -Hartree energ DENC   =    -17322.99624159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95664853
  PAW double counting   =    101777.56544464  -101774.08550488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.70989488
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69186938 eV

  energy without entropy =     -941.69186938  energy(sigma->0) =     -941.69186938


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7424148E-03  (-0.8266970E-03)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8835114 magnetization 

 Broyden mixing:
  rms(total) = 0.62590E-02    rms(broyden)= 0.62401E-02
  rms(prec ) = 0.65444E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9862
  0.9862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.49072167
  -Hartree energ DENC   =    -17323.02829196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95840039
  PAW double counting   =    101782.88296893  -101779.40313181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.68023615
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69261180 eV

  energy without entropy =     -941.69261180  energy(sigma->0) =     -941.69261180


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4807
 total energy-change (2. order) : 0.6433712E-04  (-0.2368263E-04)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8834055 magnetization 

 Broyden mixing:
  rms(total) = 0.38085E-02    rms(broyden)= 0.38060E-02
  rms(prec ) = 0.39902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6261
  1.0149  2.2372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.49072167
  -Hartree energ DENC   =    -17323.06592981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96011754
  PAW double counting   =    101783.98059971  -101780.50071480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64429889
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69254746 eV

  energy without entropy =     -941.69254746  energy(sigma->0) =     -941.69254746


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.70: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.12

 eigenvalue-minimisations  :  4014
 total energy-change (2. order) : 0.1229545E-04  (-0.1737102E-04)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8833150 magnetization 

 Broyden mixing:
  rms(total) = 0.10595E-02    rms(broyden)= 0.10577E-02
  rms(prec ) = 0.11276E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4346
  2.2385  1.0327  1.0327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.49072167
  -Hartree energ DENC   =    -17323.09920146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96103477
  PAW double counting   =    101785.54099649  -101782.06030979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61273397
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69253516 eV

  energy without entropy =     -941.69253516  energy(sigma->0) =     -941.69253516


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




----------------------------------------- Iteration   12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4642
 total energy-change (2. order) : 0.4249785E-05  (-0.1076210E-05)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8833225 magnetization 

 Broyden mixing:
  rms(total) = 0.40433E-03    rms(broyden)= 0.40400E-03
  rms(prec ) = 0.43070E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3965
  2.3415  1.1559  1.1559  0.9326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.49072167
  -Hartree energ DENC   =    -17323.09445732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96066634
  PAW double counting   =    101785.73428494  -101782.25334430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61735938
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69253091 eV

  energy without entropy =     -941.69253091  energy(sigma->0) =     -941.69253091


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




----------------------------------------- Iteration   12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.56: real time    0.56
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.92: real time    0.92

 eigenvalue-minimisations  :  2798
 total energy-change (2. order) : 0.1317967E-06  (-0.2178923E-06)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8833225 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.49072167
  -Hartree energ DENC   =    -17323.09362746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96055914
  PAW double counting   =    101785.90218094  -101782.42106444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61825777
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69253078 eV

  energy without entropy =     -941.69253078  energy(sigma->0) =     -941.69253078


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




 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 -71.2478       2 -71.6198       3 -71.5872       4 -71.3744       5 -71.8013
       6 -71.2422       7 -71.2382       8 -71.6123       9 -71.6150      10 -71.4073
      11 -71.7593      12 -71.2557      13 -71.2499      14 -71.5174      15 -71.5968
      16 -71.3725      17 -72.1057      18 -71.2426      19 -71.3315      20 -71.8114
      21 -71.3091      22 -71.2323      23 -71.6409      24 -71.4561      25 -71.3411
      26 -71.7318      27 -71.3190      28 -71.2253      29 -71.6998      30 -71.4365
      31 -71.3325      32 -71.7665      33 -71.3260      34 -71.2337      35 -71.7036
      36 -71.4529      37 -71.4639      38 -71.8106      39 -71.7832      40 -71.6052
      41 -72.0543      42 -71.5190      43 -71.4691      44 -71.7547      45 -71.7489
      46 -71.6108      47 -71.9848      48 -71.5167      49 -71.4676      50 -71.8089
      51 -71.7788      52 -71.5847      53 -72.1182      54 -71.5038      55 -71.4431
      56 -71.8541      57 -71.7151      58 -71.5587      59 -72.1342      60 -71.4888
      61 -71.4395      62 -71.8140      63 -71.7005      64 -71.5542      65 -72.0673
      66 -71.4986      67 -71.4482      68 -71.7706      69 -71.7407      70 -71.5698
      71 -72.0668      72 -71.4942      73 -70.9205      74 -71.4969      75 -71.0946
      76 -71.0751      77 -73.5122      78 -70.9752      79 -44.3423      80 -44.8934
      81 -44.6897      82 -44.4484      83 -45.2679      84 -44.3774      85 -44.3149
      86 -44.7373      87 -44.5288      88 -44.4583      89 -44.9522      90 -44.3798
      91 -44.3168      92 -44.8047      93 -44.5373      94 -44.4430      95 -45.0865
      96 -44.3694      97 -44.8630      98 -44.9203      99 -44.6441     100 -44.7148
     101 -45.0369     102 -44.5671     103 -44.7063     104 -45.0852     105 -44.8063
     106 -44.6109     107 -45.0428     108 -44.7294     109 -86.2823     110 -86.6606
     111 -86.5602     112 -86.3957     113 -86.8871     114 -86.3223     115 -86.2785
     116 -86.6591     117 -86.5651     118 -86.4109     119 -86.8268     120 -86.3325
     121 -86.2851     122 -86.6307     123 -86.5671     124 -86.4090     125 -86.9195
     126 -86.3317     127 -35.8258     128 -36.6265     129 -35.6916     130 -35.6494
     131 -36.6469     132 -35.7234     133 -36.2975
 
 
 
 E-fermi :   2.2668     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3823      2.00000
      2     -36.2312      2.00000
      3     -36.1958      2.00000
      4     -36.1579      2.00000
      5     -36.1523      2.00000
      6     -36.0925      2.00000
      7     -36.0524      2.00000
      8     -36.0077      2.00000
      9     -35.9711      2.00000
     10     -35.9286      2.00000
     11     -35.9163      2.00000
     12     -35.8648      2.00000
     13     -35.8475      2.00000
     14     -35.8470      2.00000
     15     -35.8140      2.00000
     16     -35.8096      2.00000
     17     -35.7577      2.00000
     18     -35.7281      2.00000
     19     -35.6864      2.00000
     20     -35.6635      2.00000
     21     -35.6553      2.00000
     22     -35.5822      2.00000
     23     -35.5725      2.00000
     24     -35.5670      2.00000
     25     -35.5047      2.00000
     26     -35.5017      2.00000
     27     -35.4942      2.00000
     28     -35.4652      2.00000
     29     -35.4422      2.00000
     30     -35.4394      2.00000
     31     -18.6340      2.00000
     32     -18.5923      2.00000
     33     -18.5521      2.00000
     34     -18.3986      2.00000
     35     -18.3540      2.00000
     36     -18.3031      2.00000
     37     -18.2761      2.00000
     38     -18.2573      2.00000
     39     -18.2379      2.00000
     40     -18.1972      2.00000
     41     -18.1299      2.00000
     42     -18.0799      2.00000
     43     -18.0696      2.00000
     44     -18.0686      2.00000
     45     -18.0131      2.00000
     46     -18.0058      2.00000
     47     -17.9783      2.00000
     48     -17.8967      2.00000
     49     -17.8942      2.00000
     50     -17.6757      2.00000
     51     -17.5727      2.00000
     52     -17.5237      2.00000
     53     -17.5194      2.00000
     54     -17.4739      2.00000
     55     -17.4341      2.00000
     56     -17.4171      2.00000
     57     -17.3933      2.00000
     58     -17.3569      2.00000
     59     -17.3422      2.00000
     60     -17.3213      2.00000
     61     -17.3009      2.00000
     62     -17.2884      2.00000
     63     -17.2846      2.00000
     64     -17.2605      2.00000
     65     -17.2407      2.00000
     66     -17.2275      2.00000
     67     -17.1968      2.00000
     68     -17.1790      2.00000
     69     -17.1680      2.00000
     70     -17.1592      2.00000
     71     -17.1515      2.00000
     72     -17.1404      2.00000
     73     -17.1316      2.00000
     74     -17.1276      2.00000
     75     -17.1037      2.00000
     76     -17.0963      2.00000
     77     -17.0887      2.00000
     78     -17.0738      2.00000
     79     -17.0588      2.00000
     80     -17.0546      2.00000
     81     -17.0505      2.00000
     82     -17.0361      2.00000
     83     -17.0238      2.00000
     84     -17.0058      2.00000
     85     -16.9979      2.00000
     86     -16.9880      2.00000
     87     -16.9806      2.00000
     88     -16.9692      2.00000
     89     -16.9616      2.00000
     90     -16.9583      2.00000
     91     -16.9518      2.00000
     92     -16.9471      2.00000
     93     -16.9405      2.00000
     94     -16.9227      2.00000
     95     -16.9049      2.00000
     96     -16.8993      2.00000
     97     -16.8804      2.00000
     98     -16.8745      2.00000
     99     -16.8697      2.00000
    100     -16.8576      2.00000
    101     -16.8422      2.00000
    102     -16.8386      2.00000
    103     -16.8254      2.00000
    104     -16.8234      2.00000
    105     -16.8152      2.00000
    106     -16.8061      2.00000
    107     -16.7952      2.00000
    108     -16.7836      2.00000
    109     -16.7778      2.00000
    110     -16.7576      2.00000
    111     -16.7492      2.00000
    112     -16.7378      2.00000
    113     -16.7136      2.00000
    114     -16.7104      2.00000
    115     -16.7075      2.00000
    116     -16.7042      2.00000
    117     -16.6899      2.00000
    118     -16.6879      2.00000
    119     -16.6733      2.00000
    120     -16.6614      2.00000
    121     -16.6467      2.00000
    122     -16.6341      2.00000
    123     -16.6082      2.00000
    124     -16.6045      2.00000
    125     -16.6013      2.00000
    126     -16.5864      2.00000
    127     -16.5754      2.00000
    128     -16.5723      2.00000
    129     -16.5539      2.00000
    130     -16.5525      2.00000
    131     -16.5403      2.00000
    132     -16.4950      2.00000
    133     -16.4933      2.00000
    134     -16.4643      2.00000
    135     -16.4306      2.00000
    136     -16.4297      2.00000
    137     -16.4106      2.00000
    138     -16.3619      2.00000
    139     -16.3543      2.00000
    140     -15.7609      2.00000
    141     -15.6948      2.00000
    142     -15.6824      2.00000
    143     -15.6551      2.00000
    144     -15.5653      2.00000
    145     -15.5153      2.00000
    146     -15.4683      2.00000
    147     -15.4625      2.00000
    148     -15.4472      2.00000
    149     -15.4349      2.00000
    150     -15.4019      2.00000
    151     -15.3801      2.00000
    152     -15.3548      2.00000
    153     -15.3487      2.00000
    154     -15.3447      2.00000
    155     -15.3283      2.00000
    156     -15.3243      2.00000
    157     -15.2907      2.00000
    158     -15.2642      2.00000
    159     -15.2613      2.00000
    160     -15.2307      2.00000
    161     -15.2063      2.00000
    162     -15.1931      2.00000
    163     -15.1872      2.00000
    164     -15.1802      2.00000
    165     -15.1788      2.00000
    166     -15.1663      2.00000
    167     -15.1460      2.00000
    168     -15.1354      2.00000
    169     -15.1283      2.00000
    170     -15.1211      2.00000
    171     -15.1018      2.00000
    172     -15.0976      2.00000
    173     -15.0740      2.00000
    174     -15.0698      2.00000
    175     -15.0687      2.00000
    176     -15.0147      2.00000
    177     -15.0012      2.00000
    178     -14.9996      2.00000
    179     -14.9782      2.00000
    180     -14.9715      2.00000
    181     -14.9688      2.00000
    182     -14.9407      2.00000
    183     -14.9387      2.00000
    184     -14.9340      2.00000
    185     -14.9301      2.00000
    186     -14.9025      2.00000
    187     -14.8745      2.00000
    188     -14.8691      2.00000
    189     -14.8416      2.00000
    190     -14.8381      2.00000
    191     -14.8360      2.00000
    192     -14.7735      2.00000
    193     -14.7692      2.00000
    194     -14.7549      2.00000
    195     -14.6612      2.00000
    196     -14.6307      2.00000
    197     -14.5381      2.00000
    198     -14.4684      2.00000
    199      -6.2545      2.00000
    200      -5.4956      2.00000
    201      -5.2224      2.00000
    202      -5.1786      2.00000
    203      -5.1755      2.00000
    204      -5.1084      2.00000
    205      -5.0070      2.00000
    206      -4.9864      2.00000
    207      -4.9539      2.00000
    208      -4.9118      2.00000
    209      -4.9037      2.00000
    210      -4.8249      2.00000
    211      -4.7685      2.00000
    212      -4.7565      2.00000
    213      -4.6790      2.00000
    214      -4.6719      2.00000
    215      -4.6553      2.00000
    216      -4.6019      2.00000
    217      -4.6002      2.00000
    218      -3.3810      2.00000
    219      -3.3204      2.00000
    220      -3.3078      2.00000
    221      -3.2094      2.00000
    222      -3.1576      2.00000
    223      -3.0995      2.00000
    224      -3.0817      2.00000
    225      -3.0662      2.00000
    226      -3.0550      2.00000
    227      -2.9829      2.00000
    228      -2.9666      2.00000
    229      -2.9621      2.00000
    230      -2.9309      2.00000
    231      -2.9175      2.00000
    232      -2.9082      2.00000
    233      -2.8706      2.00000
    234      -2.8582      2.00000
    235      -2.8539      2.00000
    236      -2.8309      2.00000
    237      -2.8198      2.00000
    238      -2.7985      2.00000
    239      -2.7856      2.00000
    240      -2.7722      2.00000
    241      -2.7628      2.00000
    242      -2.7457      2.00000
    243      -2.7292      2.00000
    244      -2.7071      2.00000
    245      -2.6778      2.00000
    246      -2.6628      2.00000
    247      -2.6419      2.00000
    248      -2.6402      2.00000
    249      -2.6291      2.00000
    250      -2.6100      2.00000
    251      -2.6040      2.00000
    252      -2.5876      2.00000
    253      -2.5499      2.00000
    254      -2.5383      2.00000
    255      -2.5224      2.00000
    256      -2.5126      2.00000
    257      -2.4973      2.00000
    258      -2.4808      2.00000
    259      -2.4598      2.00000
    260      -2.4543      2.00000
    261      -2.3976      2.00000
    262      -2.3853      2.00000
    263      -2.3777      2.00000
    264      -2.3569      2.00000
    265      -2.3522      2.00000
    266      -2.3386      2.00000
    267      -2.3078      2.00000
    268      -2.2958      2.00000
    269      -2.2887      2.00000
    270      -2.2064      2.00000
    271      -2.2025      2.00000
    272      -2.1980      2.00000
    273      -2.1777      2.00000
    274      -2.1738      2.00000
    275      -2.1670      2.00000
    276      -1.9473      2.00000
    277      -1.6413      2.00000
    278      -1.3355      2.00000
    279      -1.2980      2.00000
    280      -1.2531      2.00000
    281      -1.0815      2.00000
    282      -1.0644      2.00000
    283      -1.0163      2.00000
    284      -0.9742      2.00000
    285      -0.9223      2.00000
    286      -0.9114      2.00000
    287      -0.8815      2.00000
    288      -0.8657      2.00000
    289      -0.8494      2.00000
    290      -0.8259      2.00000
    291      -0.7579      2.00000
    292      -0.7535      2.00000
    293      -0.7181      2.00000
    294      -0.7133      2.00000
    295      -0.6854      2.00000
    296      -0.6550      2.00000
    297      -0.6393      2.00000
    298      -0.6246      2.00000
    299      -0.6077      2.00000
    300      -0.5898      2.00000
    301      -0.5765      2.00000
    302      -0.5630      2.00000
    303      -0.5537      2.00000
    304      -0.5364      2.00000
    305      -0.5182      2.00000
    306      -0.4999      2.00000
    307      -0.4502      2.00000
    308      -0.4365      2.00000
    309      -0.4151      2.00000
    310      -0.4112      2.00000
    311      -0.4050      2.00000
    312      -0.3926      2.00000
    313      -0.3855      2.00000
    314      -0.3791      2.00000
    315      -0.3704      2.00000
    316      -0.3575      2.00000
    317      -0.3165      2.00000
    318      -0.3095      2.00000
    319      -0.2934      2.00000
    320      -0.2844      2.00000
    321      -0.2643      2.00000
    322      -0.2580      2.00000
    323      -0.2333      2.00000
    324      -0.2294      2.00000
    325      -0.1916      2.00000
    326      -0.1834      2.00000
    327      -0.1341      2.00000
    328      -0.1301      2.00000
    329      -0.1197      2.00000
    330      -0.1132      2.00000
    331      -0.1020      2.00000
    332      -0.0975      2.00000
    333      -0.0792      2.00000
    334      -0.0686      2.00000
    335      -0.0358      2.00000
    336      -0.0088      2.00000
    337      -0.0019      2.00000
    338       0.0168      2.00000
    339       0.0655      2.00000
    340       0.0758      2.00000
    341       0.0987      2.00000
    342       0.1447      2.00000
    343       0.1500      2.00000
    344       0.1557      2.00000
    345       0.1756      2.00000
    346       0.2077      2.00000
    347       0.2210      2.00000
    348       0.2260      2.00000
    349       0.2601      2.00000
    350       0.2647      2.00000
    351       0.2697      2.00000
    352       0.2768      2.00000
    353       0.2842      2.00000
    354       0.3080      2.00000
    355       0.3614      2.00000
    356       0.3675      2.00000
    357       0.3792      2.00000
    358       0.3901      2.00000
    359       0.4003      2.00000
    360       0.4313      2.00000
    361       0.4381      2.00000
    362       0.4439      2.00000
    363       0.5078      2.00000
    364       0.5115      2.00000
    365       0.5579      2.00000
    366       0.6355      2.00000
    367       0.6382      2.00000
    368       0.7402      2.00000
    369       0.7676      2.00000
    370       0.7957      2.00000
    371       0.8706      2.00000
    372       0.8929      2.00000
    373       0.9181      2.00000
    374       0.9765      2.00000
    375       0.9910      2.00000
    376       1.0018      2.00000
    377       1.0198      2.00000
    378       1.0295      2.00000
    379       1.0583      2.00000
    380       1.0638      2.00000
    381       1.0889      2.00000
    382       1.1049      2.00000
    383       1.1299      2.00000
    384       1.1537      2.00000
    385       1.1655      2.00000
    386       1.1716      2.00000
    387       1.1930      2.00000
    388       1.2004      2.00000
    389       1.2133      2.00000
    390       1.2304      2.00000
    391       1.2539      2.00000
    392       1.2719      2.00000
    393       1.2831      2.00000
    394       1.2950      2.00000
    395       1.3094      2.00000
    396       1.3189      2.00000
    397       1.3394      2.00000
    398       1.3592      2.00000
    399       1.3986      2.00000
    400       1.4181      2.00000
    401       1.4272      2.00000
    402       1.4444      2.00000
    403       1.4483      2.00000
    404       1.4673      2.00000
    405       1.4731      2.00000
    406       1.4763      2.00000
    407       1.4979      2.00000
    408       1.5121      2.00000
    409       1.5232      2.00000
    410       1.5596      2.00000
    411       1.5678      2.00000
    412       1.5749      2.00000
    413       1.6001      2.00000
    414       1.6099      2.00000
    415       1.6318      2.00000
    416       1.6414      2.00000
    417       1.6580      2.00000
    418       1.6880      2.00000
    419       1.7036      2.00000
    420       1.7268      2.00000
    421       1.7316      2.00000
    422       1.7622      2.00000
    423       1.7666      2.00000
    424       1.8210      2.00000
    425       1.8273      2.00000
    426       1.8496      2.00000
    427       1.9010      2.00000
    428       1.9018      2.00000
    429       1.9232      2.00000
    430       1.9771      2.00000
    431       1.9823      2.00000
    432       1.9963      2.00000
    433       7.0137      0.00000
    434       7.6782      0.00000
    435       7.7302      0.00000
    436       8.1117      0.00000
    437       8.1598      0.00000
    438       8.2574      0.00000
    439       8.3651      0.00000
    440       8.4167      0.00000
    441       8.4457      0.00000
    442       8.4880      0.00000
    443       8.5111      0.00000
    444       8.5332      0.00000
    445       8.5694      0.00000
    446       8.5885      0.00000
    447       8.6064      0.00000
    448       8.6320      0.00000
    449       8.6997      0.00000
    450       8.7025      0.00000
    451       8.7365      0.00000
    452       8.7540      0.00000
    453       8.7684      0.00000
    454       8.7957      0.00000
    455       8.8351      0.00000
    456       8.8496      0.00000
    457       8.8788      0.00000
    458       8.8914      0.00000
    459       8.9139      0.00000
    460       8.9285      0.00000
    461       8.9337      0.00000
    462       8.9390      0.00000
    463       8.9636      0.00000
    464       8.9719      0.00000
    465       8.9874      0.00000
    466       8.9948      0.00000
    467       9.0310      0.00000
    468       9.0535      0.00000
    469       9.0765      0.00000
    470       9.1075      0.00000
    471       9.1338      0.00000
    472       9.1800      0.00000
    473       9.1896      0.00000
    474       9.2106      0.00000
    475       9.2195      0.00000
    476       9.2331      0.00000
    477       9.2345      0.00000
    478       9.2625      0.00000
    479       9.2676      0.00000
    480       9.2924      0.00000
    481       9.2973      0.00000
    482       9.3012      0.00000
    483       9.3137      0.00000
    484       9.3269      0.00000
    485       9.3551      0.00000
    486       9.3845      0.00000
    487       9.3928      0.00000
    488       9.4125      0.00000
    489       9.4343      0.00000
    490       9.4439      0.00000
    491       9.4625      0.00000
    492       9.4681      0.00000
    493       9.4803      0.00000
    494       9.4888      0.00000
    495       9.5052      0.00000
    496       9.5185      0.00000
    497       9.5272      0.00000
    498       9.5528      0.00000
    499       9.5614      0.00000
    500       9.5936      0.00000
    501       9.6092      0.00000
    502       9.6178      0.00000
    503       9.6272      0.00000
    504       9.6420      0.00000
    505       9.6525      0.00000
    506       9.6658      0.00000
    507       9.6772      0.00000
    508       9.6837      0.00000
    509       9.6868      0.00000
    510       9.7137      0.00000
    511       9.7248      0.00000
    512       9.7350      0.00000
    513       9.7590      0.00000
    514       9.7640      0.00000
    515       9.7827      0.00000
    516       9.7983      0.00000
    517       9.8081      0.00000
    518       9.8154      0.00000
    519       9.8331      0.00000
    520       9.8493      0.00000
    521       9.8617      0.00000
    522       9.8845      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3823      2.00000
      2     -36.2312      2.00000
      3     -36.1958      2.00000
      4     -36.1579      2.00000
      5     -36.1523      2.00000
      6     -36.0925      2.00000
      7     -36.0524      2.00000
      8     -36.0077      2.00000
      9     -35.9711      2.00000
     10     -35.9286      2.00000
     11     -35.9163      2.00000
     12     -35.8648      2.00000
     13     -35.8475      2.00000
     14     -35.8470      2.00000
     15     -35.8140      2.00000
     16     -35.8096      2.00000
     17     -35.7577      2.00000
     18     -35.7281      2.00000
     19     -35.6864      2.00000
     20     -35.6635      2.00000
     21     -35.6553      2.00000
     22     -35.5822      2.00000
     23     -35.5725      2.00000
     24     -35.5670      2.00000
     25     -35.5048      2.00000
     26     -35.5017      2.00000
     27     -35.4942      2.00000
     28     -35.4652      2.00000
     29     -35.4422      2.00000
     30     -35.4394      2.00000
     31     -18.6646      2.00000
     32     -18.6194      2.00000
     33     -18.5089      2.00000
     34     -18.4239      2.00000
     35     -18.3426      2.00000
     36     -18.3308      2.00000
     37     -18.2673      2.00000
     38     -18.2494      2.00000
     39     -18.2080      2.00000
     40     -18.1565      2.00000
     41     -18.1319      2.00000
     42     -18.0852      2.00000
     43     -18.0831      2.00000
     44     -18.0501      2.00000
     45     -18.0237      2.00000
     46     -18.0097      2.00000
     47     -17.9758      2.00000
     48     -17.9190      2.00000
     49     -17.8644      2.00000
     50     -17.6366      2.00000
     51     -17.6042      2.00000
     52     -17.5101      2.00000
     53     -17.4980      2.00000
     54     -17.4701      2.00000
     55     -17.4505      2.00000
     56     -17.4357      2.00000
     57     -17.3835      2.00000
     58     -17.3615      2.00000
     59     -17.3342      2.00000
     60     -17.3168      2.00000
     61     -17.3043      2.00000
     62     -17.2816      2.00000
     63     -17.2678      2.00000
     64     -17.2566      2.00000
     65     -17.2279      2.00000
     66     -17.2200      2.00000
     67     -17.2045      2.00000
     68     -17.2002      2.00000
     69     -17.1799      2.00000
     70     -17.1644      2.00000
     71     -17.1546      2.00000
     72     -17.1381      2.00000
     73     -17.1336      2.00000
     74     -17.1259      2.00000
     75     -17.1148      2.00000
     76     -17.1082      2.00000
     77     -17.0948      2.00000
     78     -17.0785      2.00000
     79     -17.0671      2.00000
     80     -17.0598      2.00000
     81     -17.0535      2.00000
     82     -17.0305      2.00000
     83     -17.0243      2.00000
     84     -17.0201      2.00000
     85     -17.0047      2.00000
     86     -16.9895      2.00000
     87     -16.9814      2.00000
     88     -16.9758      2.00000
     89     -16.9657      2.00000
     90     -16.9621      2.00000
     91     -16.9520      2.00000
     92     -16.9417      2.00000
     93     -16.9367      2.00000
     94     -16.9246      2.00000
     95     -16.9082      2.00000
     96     -16.8992      2.00000
     97     -16.8875      2.00000
     98     -16.8746      2.00000
     99     -16.8587      2.00000
    100     -16.8440      2.00000
    101     -16.8402      2.00000
    102     -16.8354      2.00000
    103     -16.8305      2.00000
    104     -16.8214      2.00000
    105     -16.8196      2.00000
    106     -16.8070      2.00000
    107     -16.7945      2.00000
    108     -16.7770      2.00000
    109     -16.7697      2.00000
    110     -16.7622      2.00000
    111     -16.7490      2.00000
    112     -16.7393      2.00000
    113     -16.7307      2.00000
    114     -16.7219      2.00000
    115     -16.7148      2.00000
    116     -16.7110      2.00000
    117     -16.7009      2.00000
    118     -16.6791      2.00000
    119     -16.6667      2.00000
    120     -16.6533      2.00000
    121     -16.6321      2.00000
    122     -16.6256      2.00000
    123     -16.6079      2.00000
    124     -16.6025      2.00000
    125     -16.5995      2.00000
    126     -16.5858      2.00000
    127     -16.5825      2.00000
    128     -16.5696      2.00000
    129     -16.5582      2.00000
    130     -16.5505      2.00000
    131     -16.5377      2.00000
    132     -16.5092      2.00000
    133     -16.4840      2.00000
    134     -16.4677      2.00000
    135     -16.4420      2.00000
    136     -16.4145      2.00000
    137     -16.3974      2.00000
    138     -16.3759      2.00000
    139     -16.3559      2.00000
    140     -15.7534      2.00000
    141     -15.7114      2.00000
    142     -15.6874      2.00000
    143     -15.6125      2.00000
    144     -15.5535      2.00000
    145     -15.5117      2.00000
    146     -15.4941      2.00000
    147     -15.4825      2.00000
    148     -15.4501      2.00000
    149     -15.4156      2.00000
    150     -15.4076      2.00000
    151     -15.3793      2.00000
    152     -15.3718      2.00000
    153     -15.3606      2.00000
    154     -15.3392      2.00000
    155     -15.3242      2.00000
    156     -15.3098      2.00000
    157     -15.2921      2.00000
    158     -15.2653      2.00000
    159     -15.2535      2.00000
    160     -15.2311      2.00000
    161     -15.2221      2.00000
    162     -15.2071      2.00000
    163     -15.1968      2.00000
    164     -15.1905      2.00000
    165     -15.1793      2.00000
    166     -15.1547      2.00000
    167     -15.1528      2.00000
    168     -15.1448      2.00000
    169     -15.1277      2.00000
    170     -15.1184      2.00000
    171     -15.0934      2.00000
    172     -15.0795      2.00000
    173     -15.0668      2.00000
    174     -15.0618      2.00000
    175     -15.0573      2.00000
    176     -15.0478      2.00000
    177     -15.0222      2.00000
    178     -15.0120      2.00000
    179     -15.0043      2.00000
    180     -14.9784      2.00000
    181     -14.9613      2.00000
    182     -14.9524      2.00000
    183     -14.9370      2.00000
    184     -14.9239      2.00000
    185     -14.9012      2.00000
    186     -14.8960      2.00000
    187     -14.8756      2.00000
    188     -14.8632      2.00000
    189     -14.8438      2.00000
    190     -14.8368      2.00000
    191     -14.8027      2.00000
    192     -14.7825      2.00000
    193     -14.7668      2.00000
    194     -14.7449      2.00000
    195     -14.6473      2.00000
    196     -14.6204      2.00000
    197     -14.5273      2.00000
    198     -14.4725      2.00000
    199      -6.2634      2.00000
    200      -5.3861      2.00000
    201      -5.2873      2.00000
    202      -5.2032      2.00000
    203      -5.1212      2.00000
    204      -5.0530      2.00000
    205      -5.0222      2.00000
    206      -4.9906      2.00000
    207      -4.9526      2.00000
    208      -4.9207      2.00000
    209      -4.9021      2.00000
    210      -4.8188      2.00000
    211      -4.8012      2.00000
    212      -4.7747      2.00000
    213      -4.7126      2.00000
    214      -4.6847      2.00000
    215      -4.6669      2.00000
    216      -4.6127      2.00000
    217      -4.5457      2.00000
    218      -3.5888      2.00000
    219      -3.4210      2.00000
    220      -3.3497      2.00000
    221      -3.2700      2.00000
    222      -3.1557      2.00000
    223      -3.1390      2.00000
    224      -3.1219      2.00000
    225      -3.1086      2.00000
    226      -3.0783      2.00000
    227      -3.0337      2.00000
    228      -3.0122      2.00000
    229      -2.9774      2.00000
    230      -2.9733      2.00000
    231      -2.9520      2.00000
    232      -2.9255      2.00000
    233      -2.9099      2.00000
    234      -2.8781      2.00000
    235      -2.8468      2.00000
    236      -2.8388      2.00000
    237      -2.8109      2.00000
    238      -2.7935      2.00000
    239      -2.7668      2.00000
    240      -2.7575      2.00000
    241      -2.7457      2.00000
    242      -2.7401      2.00000
    243      -2.7187      2.00000
    244      -2.7071      2.00000
    245      -2.6797      2.00000
    246      -2.6742      2.00000
    247      -2.6503      2.00000
    248      -2.6219      2.00000
    249      -2.6076      2.00000
    250      -2.6021      2.00000
    251      -2.5816      2.00000
    252      -2.5646      2.00000
    253      -2.5431      2.00000
    254      -2.5272      2.00000
    255      -2.5124      2.00000
    256      -2.5090      2.00000
    257      -2.4970      2.00000
    258      -2.4609      2.00000
    259      -2.4496      2.00000
    260      -2.4047      2.00000
    261      -2.3904      2.00000
    262      -2.3820      2.00000
    263      -2.3619      2.00000
    264      -2.3393      2.00000
    265      -2.3289      2.00000
    266      -2.2893      2.00000
    267      -2.2676      2.00000
    268      -2.2380      2.00000
    269      -2.2247      2.00000
    270      -2.2197      2.00000
    271      -2.1793      2.00000
    272      -2.1460      2.00000
    273      -2.1261      2.00000
    274      -2.0962      2.00000
    275      -2.0637      2.00000
    276      -1.9473      2.00000
    277      -1.6349      2.00000
    278      -1.3448      2.00000
    279      -1.2013      2.00000
    280      -1.0851      2.00000
    281      -1.0776      2.00000
    282      -1.0115      2.00000
    283      -0.9788      2.00000
    284      -0.9562      2.00000
    285      -0.9261      2.00000
    286      -0.8685      2.00000
    287      -0.8259      2.00000
    288      -0.8163      2.00000
    289      -0.8094      2.00000
    290      -0.7748      2.00000
    291      -0.7701      2.00000
    292      -0.7411      2.00000
    293      -0.7187      2.00000
    294      -0.7146      2.00000
    295      -0.6773      2.00000
    296      -0.6687      2.00000
    297      -0.6584      2.00000
    298      -0.6368      2.00000
    299      -0.6175      2.00000
    300      -0.6051      2.00000
    301      -0.5914      2.00000
    302      -0.5706      2.00000
    303      -0.5534      2.00000
    304      -0.5345      2.00000
    305      -0.5178      2.00000
    306      -0.4876      2.00000
    307      -0.4791      2.00000
    308      -0.4548      2.00000
    309      -0.4471      2.00000
    310      -0.4255      2.00000
    311      -0.3925      2.00000
    312      -0.3920      2.00000
    313      -0.3705      2.00000
    314      -0.3663      2.00000
    315      -0.3554      2.00000
    316      -0.3264      2.00000
    317      -0.3175      2.00000
    318      -0.3123      2.00000
    319      -0.3015      2.00000
    320      -0.2925      2.00000
    321      -0.2637      2.00000
    322      -0.2396      2.00000
    323      -0.2351      2.00000
    324      -0.2281      2.00000
    325      -0.2176      2.00000
    326      -0.2066      2.00000
    327      -0.1806      2.00000
    328      -0.1606      2.00000
    329      -0.1559      2.00000
    330      -0.1319      2.00000
    331      -0.1259      2.00000
    332      -0.1113      2.00000
    333      -0.0765      2.00000
    334      -0.0624      2.00000
    335      -0.0522      2.00000
    336      -0.0150      2.00000
    337      -0.0003      2.00000
    338       0.0078      2.00000
    339       0.0349      2.00000
    340       0.0385      2.00000
    341       0.0539      2.00000
    342       0.0816      2.00000
    343       0.0884      2.00000
    344       0.1163      2.00000
    345       0.1509      2.00000
    346       0.1591      2.00000
    347       0.1954      2.00000
    348       0.2098      2.00000
    349       0.2148      2.00000
    350       0.2318      2.00000
    351       0.2480      2.00000
    352       0.2765      2.00000
    353       0.2938      2.00000
    354       0.3234      2.00000
    355       0.3293      2.00000
    356       0.3714      2.00000
    357       0.4059      2.00000
    358       0.4142      2.00000
    359       0.4469      2.00000
    360       0.4632      2.00000
    361       0.4778      2.00000
    362       0.5165      2.00000
    363       0.5375      2.00000
    364       0.5679      2.00000
    365       0.6265      2.00000
    366       0.6716      2.00000
    367       0.6917      2.00000
    368       0.7046      2.00000
    369       0.7098      2.00000
    370       0.7448      2.00000
    371       0.8250      2.00000
    372       0.8765      2.00000
    373       0.9141      2.00000
    374       0.9497      2.00000
    375       0.9759      2.00000
    376       0.9878      2.00000
    377       1.0454      2.00000
    378       1.0591      2.00000
    379       1.0743      2.00000
    380       1.0893      2.00000
    381       1.1052      2.00000
    382       1.1204      2.00000
    383       1.1328      2.00000
    384       1.1645      2.00000
    385       1.1957      2.00000
    386       1.2111      2.00000
    387       1.2207      2.00000
    388       1.2382      2.00000
    389       1.2443      2.00000
    390       1.2604      2.00000
    391       1.2677      2.00000
    392       1.2800      2.00000
    393       1.2953      2.00000
    394       1.3127      2.00000
    395       1.3224      2.00000
    396       1.3294      2.00000
    397       1.3508      2.00000
    398       1.3695      2.00000
    399       1.3957      2.00000
    400       1.4028      2.00000
    401       1.4063      2.00000
    402       1.4248      2.00000
    403       1.4452      2.00000
    404       1.4514      2.00000
    405       1.4608      2.00000
    406       1.4657      2.00000
    407       1.4856      2.00000
    408       1.5005      2.00000
    409       1.5088      2.00000
    410       1.5152      2.00000
    411       1.5583      2.00000
    412       1.5620      2.00000
    413       1.5849      2.00000
    414       1.5893      2.00000
    415       1.6024      2.00000
    416       1.6139      2.00000
    417       1.6273      2.00000
    418       1.6476      2.00000
    419       1.6783      2.00000
    420       1.7116      2.00000
    421       1.7217      2.00000
    422       1.7388      2.00000
    423       1.7488      2.00000
    424       1.7631      2.00000
    425       1.7736      2.00000
    426       1.7994      2.00000
    427       1.8293      2.00000
    428       1.8804      2.00000
    429       1.9236      2.00000
    430       1.9382      2.00000
    431       1.9928      2.00000
    432       2.0310      2.00000
    433       7.5938      0.00000
    434       7.9536      0.00000
    435       8.0522      0.00000
    436       8.1002      0.00000
    437       8.1757      0.00000
    438       8.2044      0.00000
    439       8.2825      0.00000
    440       8.3902      0.00000
    441       8.3941      0.00000
    442       8.4505      0.00000
    443       8.4777      0.00000
    444       8.4975      0.00000
    445       8.5532      0.00000
    446       8.5985      0.00000
    447       8.6129      0.00000
    448       8.6408      0.00000
    449       8.6523      0.00000
    450       8.6741      0.00000
    451       8.6925      0.00000
    452       8.7487      0.00000
    453       8.7731      0.00000
    454       8.8060      0.00000
    455       8.8103      0.00000
    456       8.8198      0.00000
    457       8.8484      0.00000
    458       8.8707      0.00000
    459       8.8907      0.00000
    460       8.9107      0.00000
    461       8.9234      0.00000
    462       8.9678      0.00000
    463       8.9879      0.00000
    464       8.9978      0.00000
    465       9.0184      0.00000
    466       9.0522      0.00000
    467       9.0786      0.00000
    468       9.0909      0.00000
    469       9.1121      0.00000
    470       9.1223      0.00000
    471       9.1502      0.00000
    472       9.1591      0.00000
    473       9.1652      0.00000
    474       9.1717      0.00000
    475       9.2021      0.00000
    476       9.2146      0.00000
    477       9.2424      0.00000
    478       9.2499      0.00000
    479       9.2594      0.00000
    480       9.2846      0.00000
    481       9.2891      0.00000
    482       9.2964      0.00000
    483       9.3059      0.00000
    484       9.3282      0.00000
    485       9.3494      0.00000
    486       9.3590      0.00000
    487       9.3687      0.00000
    488       9.3857      0.00000
    489       9.3959      0.00000
    490       9.4106      0.00000
    491       9.4295      0.00000
    492       9.4383      0.00000
    493       9.4534      0.00000
    494       9.4711      0.00000
    495       9.4970      0.00000
    496       9.5058      0.00000
    497       9.5236      0.00000
    498       9.5375      0.00000
    499       9.5400      0.00000
    500       9.5666      0.00000
    501       9.5773      0.00000
    502       9.5838      0.00000
    503       9.5941      0.00000
    504       9.5981      0.00000
    505       9.6197      0.00000
    506       9.6309      0.00000
    507       9.6496      0.00000
    508       9.6580      0.00000
    509       9.6724      0.00000
    510       9.6778      0.00000
    511       9.6856      0.00000
    512       9.7038      0.00000
    513       9.7099      0.00000
    514       9.7293      0.00000
    515       9.7568      0.00000
    516       9.7632      0.00000
    517       9.7937      0.00000
    518       9.8098      0.00000
    519       9.8256      0.00000
    520       9.8350      0.00000
    521       9.8530      0.00000
    522       9.8734      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3823      2.00000
      2     -36.2312      2.00000
      3     -36.1958      2.00000
      4     -36.1579      2.00000
      5     -36.1523      2.00000
      6     -36.0925      2.00000
      7     -36.0524      2.00000
      8     -36.0077      2.00000
      9     -35.9711      2.00000
     10     -35.9286      2.00000
     11     -35.9163      2.00000
     12     -35.8648      2.00000
     13     -35.8475      2.00000
     14     -35.8470      2.00000
     15     -35.8140      2.00000
     16     -35.8096      2.00000
     17     -35.7577      2.00000
     18     -35.7281      2.00000
     19     -35.6864      2.00000
     20     -35.6635      2.00000
     21     -35.6553      2.00000
     22     -35.5822      2.00000
     23     -35.5725      2.00000
     24     -35.5670      2.00000
     25     -35.5048      2.00000
     26     -35.5017      2.00000
     27     -35.4942      2.00000
     28     -35.4652      2.00000
     29     -35.4422      2.00000
     30     -35.4394      2.00000
     31     -18.6745      2.00000
     32     -18.5720      2.00000
     33     -18.5484      2.00000
     34     -18.4126      2.00000
     35     -18.3636      2.00000
     36     -18.3268      2.00000
     37     -18.2626      2.00000
     38     -18.2525      2.00000
     39     -18.2053      2.00000
     40     -18.1581      2.00000
     41     -18.1404      2.00000
     42     -18.0873      2.00000
     43     -18.0750      2.00000
     44     -18.0505      2.00000
     45     -18.0240      2.00000
     46     -18.0048      2.00000
     47     -17.9766      2.00000
     48     -17.9258      2.00000
     49     -17.8636      2.00000
     50     -17.6149      2.00000
     51     -17.5852      2.00000
     52     -17.5289      2.00000
     53     -17.5075      2.00000
     54     -17.4499      2.00000
     55     -17.4321      2.00000
     56     -17.4118      2.00000
     57     -17.4099      2.00000
     58     -17.3637      2.00000
     59     -17.3562      2.00000
     60     -17.3305      2.00000
     61     -17.3156      2.00000
     62     -17.2940      2.00000
     63     -17.2662      2.00000
     64     -17.2476      2.00000
     65     -17.2316      2.00000
     66     -17.2156      2.00000
     67     -17.2040      2.00000
     68     -17.2036      2.00000
     69     -17.1951      2.00000
     70     -17.1655      2.00000
     71     -17.1444      2.00000
     72     -17.1383      2.00000
     73     -17.1294      2.00000
     74     -17.1189      2.00000
     75     -17.1116      2.00000
     76     -17.1041      2.00000
     77     -17.0875      2.00000
     78     -17.0786      2.00000
     79     -17.0695      2.00000
     80     -17.0655      2.00000
     81     -17.0434      2.00000
     82     -17.0344      2.00000
     83     -17.0273      2.00000
     84     -17.0171      2.00000
     85     -17.0004      2.00000
     86     -16.9994      2.00000
     87     -16.9897      2.00000
     88     -16.9788      2.00000
     89     -16.9658      2.00000
     90     -16.9596      2.00000
     91     -16.9486      2.00000
     92     -16.9415      2.00000
     93     -16.9349      2.00000
     94     -16.9235      2.00000
     95     -16.9099      2.00000
     96     -16.8929      2.00000
     97     -16.8880      2.00000
     98     -16.8843      2.00000
     99     -16.8704      2.00000
    100     -16.8505      2.00000
    101     -16.8396      2.00000
    102     -16.8325      2.00000
    103     -16.8290      2.00000
    104     -16.8227      2.00000
    105     -16.8143      2.00000
    106     -16.8041      2.00000
    107     -16.7973      2.00000
    108     -16.7693      2.00000
    109     -16.7670      2.00000
    110     -16.7522      2.00000
    111     -16.7464      2.00000
    112     -16.7411      2.00000
    113     -16.7288      2.00000
    114     -16.7183      2.00000
    115     -16.7109      2.00000
    116     -16.7063      2.00000
    117     -16.7021      2.00000
    118     -16.6938      2.00000
    119     -16.6730      2.00000
    120     -16.6510      2.00000
    121     -16.6375      2.00000
    122     -16.6245      2.00000
    123     -16.6126      2.00000
    124     -16.6005      2.00000
    125     -16.5949      2.00000
    126     -16.5893      2.00000
    127     -16.5818      2.00000
    128     -16.5650      2.00000
    129     -16.5541      2.00000
    130     -16.5514      2.00000
    131     -16.5360      2.00000
    132     -16.5095      2.00000
    133     -16.4875      2.00000
    134     -16.4651      2.00000
    135     -16.4404      2.00000
    136     -16.4092      2.00000
    137     -16.3983      2.00000
    138     -16.3821      2.00000
    139     -16.3517      2.00000
    140     -15.7410      2.00000
    141     -15.6951      2.00000
    142     -15.6821      2.00000
    143     -15.6269      2.00000
    144     -15.5619      2.00000
    145     -15.5075      2.00000
    146     -15.5011      2.00000
    147     -15.4877      2.00000
    148     -15.4402      2.00000
    149     -15.4297      2.00000
    150     -15.4246      2.00000
    151     -15.3867      2.00000
    152     -15.3647      2.00000
    153     -15.3500      2.00000
    154     -15.3479      2.00000
    155     -15.3312      2.00000
    156     -15.3065      2.00000
    157     -15.2889      2.00000
    158     -15.2720      2.00000
    159     -15.2558      2.00000
    160     -15.2228      2.00000
    161     -15.2131      2.00000
    162     -15.2069      2.00000
    163     -15.1942      2.00000
    164     -15.1860      2.00000
    165     -15.1854      2.00000
    166     -15.1627      2.00000
    167     -15.1511      2.00000
    168     -15.1444      2.00000
    169     -15.1212      2.00000
    170     -15.1138      2.00000
    171     -15.1006      2.00000
    172     -15.0840      2.00000
    173     -15.0619      2.00000
    174     -15.0591      2.00000
    175     -15.0548      2.00000
    176     -15.0535      2.00000
    177     -15.0154      2.00000
    178     -15.0119      2.00000
    179     -15.0033      2.00000
    180     -14.9770      2.00000
    181     -14.9627      2.00000
    182     -14.9489      2.00000
    183     -14.9393      2.00000
    184     -14.9191      2.00000
    185     -14.9027      2.00000
    186     -14.8996      2.00000
    187     -14.8790      2.00000
    188     -14.8597      2.00000
    189     -14.8464      2.00000
    190     -14.8387      2.00000
    191     -14.8017      2.00000
    192     -14.7794      2.00000
    193     -14.7698      2.00000
    194     -14.7433      2.00000
    195     -14.6475      2.00000
    196     -14.6208      2.00000
    197     -14.5275      2.00000
    198     -14.4725      2.00000
    199      -6.2610      2.00000
    200      -5.3778      2.00000
    201      -5.2816      2.00000
    202      -5.2281      2.00000
    203      -5.1228      2.00000
    204      -5.0498      2.00000
    205      -5.0110      2.00000
    206      -4.9894      2.00000
    207      -4.9514      2.00000
    208      -4.9241      2.00000
    209      -4.9048      2.00000
    210      -4.8140      2.00000
    211      -4.8013      2.00000
    212      -4.7736      2.00000
    213      -4.7065      2.00000
    214      -4.6871      2.00000
    215      -4.6688      2.00000
    216      -4.6156      2.00000
    217      -4.5470      2.00000
    218      -3.5706      2.00000
    219      -3.3946      2.00000
    220      -3.2890      2.00000
    221      -3.2878      2.00000
    222      -3.1662      2.00000
    223      -3.1519      2.00000
    224      -3.1469      2.00000
    225      -3.1204      2.00000
    226      -3.0784      2.00000
    227      -3.0383      2.00000
    228      -3.0137      2.00000
    229      -2.9770      2.00000
    230      -2.9733      2.00000
    231      -2.9652      2.00000
    232      -2.9619      2.00000
    233      -2.9217      2.00000
    234      -2.8924      2.00000
    235      -2.8806      2.00000
    236      -2.8267      2.00000
    237      -2.8060      2.00000
    238      -2.7983      2.00000
    239      -2.7682      2.00000
    240      -2.7539      2.00000
    241      -2.7409      2.00000
    242      -2.7212      2.00000
    243      -2.7152      2.00000
    244      -2.7083      2.00000
    245      -2.6881      2.00000
    246      -2.6829      2.00000
    247      -2.6622      2.00000
    248      -2.6394      2.00000
    249      -2.6245      2.00000
    250      -2.5983      2.00000
    251      -2.5803      2.00000
    252      -2.5526      2.00000
    253      -2.5350      2.00000
    254      -2.5315      2.00000
    255      -2.5056      2.00000
    256      -2.4927      2.00000
    257      -2.4842      2.00000
    258      -2.4563      2.00000
    259      -2.4250      2.00000
    260      -2.4109      2.00000
    261      -2.3926      2.00000
    262      -2.3840      2.00000
    263      -2.3642      2.00000
    264      -2.3349      2.00000
    265      -2.2990      2.00000
    266      -2.2922      2.00000
    267      -2.2823      2.00000
    268      -2.2332      2.00000
    269      -2.2227      2.00000
    270      -2.2151      2.00000
    271      -2.1742      2.00000
    272      -2.1453      2.00000
    273      -2.1235      2.00000
    274      -2.0983      2.00000
    275      -2.0640      2.00000
    276      -1.9475      2.00000
    277      -1.6350      2.00000
    278      -1.2833      2.00000
    279      -1.1977      2.00000
    280      -1.1173      2.00000
    281      -1.0862      2.00000
    282      -1.0296      2.00000
    283      -0.9624      2.00000
    284      -0.9524      2.00000
    285      -0.9337      2.00000
    286      -0.8710      2.00000
    287      -0.8493      2.00000
    288      -0.8174      2.00000
    289      -0.8097      2.00000
    290      -0.7869      2.00000
    291      -0.7580      2.00000
    292      -0.7357      2.00000
    293      -0.7256      2.00000
    294      -0.7123      2.00000
    295      -0.6923      2.00000
    296      -0.6828      2.00000
    297      -0.6489      2.00000
    298      -0.6246      2.00000
    299      -0.6174      2.00000
    300      -0.6071      2.00000
    301      -0.5756      2.00000
    302      -0.5726      2.00000
    303      -0.5550      2.00000
    304      -0.5343      2.00000
    305      -0.5299      2.00000
    306      -0.4873      2.00000
    307      -0.4693      2.00000
    308      -0.4645      2.00000
    309      -0.4567      2.00000
    310      -0.4283      2.00000
    311      -0.4056      2.00000
    312      -0.4005      2.00000
    313      -0.3696      2.00000
    314      -0.3645      2.00000
    315      -0.3509      2.00000
    316      -0.3327      2.00000
    317      -0.3194      2.00000
    318      -0.3107      2.00000
    319      -0.2968      2.00000
    320      -0.2787      2.00000
    321      -0.2754      2.00000
    322      -0.2450      2.00000
    323      -0.2397      2.00000
    324      -0.2355      2.00000
    325      -0.2184      2.00000
    326      -0.2047      2.00000
    327      -0.1731      2.00000
    328      -0.1560      2.00000
    329      -0.1386      2.00000
    330      -0.1351      2.00000
    331      -0.1325      2.00000
    332      -0.1201      2.00000
    333      -0.0763      2.00000
    334      -0.0598      2.00000
    335      -0.0385      2.00000
    336      -0.0193      2.00000
    337      -0.0032      2.00000
    338       0.0027      2.00000
    339       0.0263      2.00000
    340       0.0438      2.00000
    341       0.0569      2.00000
    342       0.0744      2.00000
    343       0.0852      2.00000
    344       0.1287      2.00000
    345       0.1562      2.00000
    346       0.1749      2.00000
    347       0.1831      2.00000
    348       0.2058      2.00000
    349       0.2216      2.00000
    350       0.2385      2.00000
    351       0.2540      2.00000
    352       0.2717      2.00000
    353       0.3028      2.00000
    354       0.3247      2.00000
    355       0.3314      2.00000
    356       0.3686      2.00000
    357       0.3935      2.00000
    358       0.4164      2.00000
    359       0.4405      2.00000
    360       0.4654      2.00000
    361       0.4855      2.00000
    362       0.5099      2.00000
    363       0.5340      2.00000
    364       0.5640      2.00000
    365       0.6287      2.00000
    366       0.6759      2.00000
    367       0.6873      2.00000
    368       0.7090      2.00000
    369       0.7151      2.00000
    370       0.7657      2.00000
    371       0.8286      2.00000
    372       0.8602      2.00000
    373       0.9175      2.00000
    374       0.9623      2.00000
    375       0.9820      2.00000
    376       1.0165      2.00000
    377       1.0315      2.00000
    378       1.0530      2.00000
    379       1.0759      2.00000
    380       1.0802      2.00000
    381       1.1090      2.00000
    382       1.1173      2.00000
    383       1.1404      2.00000
    384       1.1636      2.00000
    385       1.1831      2.00000
    386       1.2037      2.00000
    387       1.2186      2.00000
    388       1.2302      2.00000
    389       1.2544      2.00000
    390       1.2618      2.00000
    391       1.2730      2.00000
    392       1.2854      2.00000
    393       1.2939      2.00000
    394       1.3179      2.00000
    395       1.3298      2.00000
    396       1.3402      2.00000
    397       1.3560      2.00000
    398       1.3827      2.00000
    399       1.3982      2.00000
    400       1.4027      2.00000
    401       1.4101      2.00000
    402       1.4193      2.00000
    403       1.4283      2.00000
    404       1.4462      2.00000
    405       1.4652      2.00000
    406       1.4730      2.00000
    407       1.4821      2.00000
    408       1.4889      2.00000
    409       1.4966      2.00000
    410       1.5071      2.00000
    411       1.5492      2.00000
    412       1.5571      2.00000
    413       1.5785      2.00000
    414       1.5874      2.00000
    415       1.5984      2.00000
    416       1.6197      2.00000
    417       1.6279      2.00000
    418       1.6684      2.00000
    419       1.6801      2.00000
    420       1.7159      2.00000
    421       1.7241      2.00000
    422       1.7300      2.00000
    423       1.7466      2.00000
    424       1.7623      2.00000
    425       1.7780      2.00000
    426       1.8011      2.00000
    427       1.8295      2.00000
    428       1.8824      2.00000
    429       1.9183      2.00000
    430       1.9402      2.00000
    431       1.9952      2.00000
    432       2.0315      2.00000
    433       7.6203      0.00000
    434       7.9476      0.00000
    435       8.0717      0.00000
    436       8.1132      0.00000
    437       8.1293      0.00000
    438       8.1845      0.00000
    439       8.3067      0.00000
    440       8.3887      0.00000
    441       8.4031      0.00000
    442       8.4309      0.00000
    443       8.4591      0.00000
    444       8.4796      0.00000
    445       8.5235      0.00000
    446       8.5802      0.00000
    447       8.6151      0.00000
    448       8.6204      0.00000
    449       8.6465      0.00000
    450       8.7080      0.00000
    451       8.7372      0.00000
    452       8.7679      0.00000
    453       8.7901      0.00000
    454       8.7950      0.00000
    455       8.8191      0.00000
    456       8.8299      0.00000
    457       8.8505      0.00000
    458       8.9025      0.00000
    459       8.9124      0.00000
    460       8.9173      0.00000
    461       8.9460      0.00000
    462       8.9561      0.00000
    463       8.9714      0.00000
    464       8.9954      0.00000
    465       9.0293      0.00000
    466       9.0426      0.00000
    467       9.0688      0.00000
    468       9.0791      0.00000
    469       9.1044      0.00000
    470       9.1230      0.00000
    471       9.1296      0.00000
    472       9.1401      0.00000
    473       9.1611      0.00000
    474       9.1829      0.00000
    475       9.1955      0.00000
    476       9.2058      0.00000
    477       9.2411      0.00000
    478       9.2442      0.00000
    479       9.2588      0.00000
    480       9.2805      0.00000
    481       9.2859      0.00000
    482       9.3022      0.00000
    483       9.3115      0.00000
    484       9.3266      0.00000
    485       9.3392      0.00000
    486       9.3535      0.00000
    487       9.3620      0.00000
    488       9.3790      0.00000
    489       9.3823      0.00000
    490       9.4083      0.00000
    491       9.4277      0.00000
    492       9.4531      0.00000
    493       9.4599      0.00000
    494       9.4711      0.00000
    495       9.4905      0.00000
    496       9.5044      0.00000
    497       9.5162      0.00000
    498       9.5318      0.00000
    499       9.5460      0.00000
    500       9.5527      0.00000
    501       9.5721      0.00000
    502       9.5829      0.00000
    503       9.5839      0.00000
    504       9.5988      0.00000
    505       9.6175      0.00000
    506       9.6247      0.00000
    507       9.6389      0.00000
    508       9.6547      0.00000
    509       9.6594      0.00000
    510       9.6661      0.00000
    511       9.6853      0.00000
    512       9.6945      0.00000
    513       9.7137      0.00000
    514       9.7365      0.00000
    515       9.7525      0.00000
    516       9.7747      0.00000
    517       9.7927      0.00000
    518       9.8037      0.00000
    519       9.8061      0.00000
    520       9.8477      0.00000
    521       9.8571      0.00000
    522       9.8669      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3823      2.00000
      2     -36.2312      2.00000
      3     -36.1958      2.00000
      4     -36.1579      2.00000
      5     -36.1523      2.00000
      6     -36.0925      2.00000
      7     -36.0524      2.00000
      8     -36.0077      2.00000
      9     -35.9711      2.00000
     10     -35.9286      2.00000
     11     -35.9163      2.00000
     12     -35.8648      2.00000
     13     -35.8475      2.00000
     14     -35.8470      2.00000
     15     -35.8140      2.00000
     16     -35.8096      2.00000
     17     -35.7577      2.00000
     18     -35.7281      2.00000
     19     -35.6864      2.00000
     20     -35.6635      2.00000
     21     -35.6553      2.00000
     22     -35.5822      2.00000
     23     -35.5725      2.00000
     24     -35.5670      2.00000
     25     -35.5048      2.00000
     26     -35.5017      2.00000
     27     -35.4942      2.00000
     28     -35.4652      2.00000
     29     -35.4422      2.00000
     30     -35.4394      2.00000
     31     -18.6546      2.00000
     32     -18.5729      2.00000
     33     -18.5584      2.00000
     34     -18.4270      2.00000
     35     -18.3348      2.00000
     36     -18.3264      2.00000
     37     -18.2713      2.00000
     38     -18.2474      2.00000
     39     -18.2114      2.00000
     40     -18.1702      2.00000
     41     -18.1602      2.00000
     42     -18.0867      2.00000
     43     -18.0753      2.00000
     44     -18.0539      2.00000
     45     -18.0255      2.00000
     46     -18.0042      2.00000
     47     -17.9805      2.00000
     48     -17.9254      2.00000
     49     -17.8615      2.00000
     50     -17.6335      2.00000
     51     -17.5430      2.00000
     52     -17.5140      2.00000
     53     -17.5040      2.00000
     54     -17.4968      2.00000
     55     -17.4558      2.00000
     56     -17.3886      2.00000
     57     -17.3733      2.00000
     58     -17.3475      2.00000
     59     -17.3298      2.00000
     60     -17.3230      2.00000
     61     -17.3004      2.00000
     62     -17.2993      2.00000
     63     -17.2795      2.00000
     64     -17.2749      2.00000
     65     -17.2409      2.00000
     66     -17.2266      2.00000
     67     -17.2060      2.00000
     68     -17.2021      2.00000
     69     -17.1915      2.00000
     70     -17.1737      2.00000
     71     -17.1520      2.00000
     72     -17.1411      2.00000
     73     -17.1306      2.00000
     74     -17.1228      2.00000
     75     -17.1053      2.00000
     76     -17.0974      2.00000
     77     -17.0951      2.00000
     78     -17.0740      2.00000
     79     -17.0656      2.00000
     80     -17.0538      2.00000
     81     -17.0527      2.00000
     82     -17.0408      2.00000
     83     -17.0295      2.00000
     84     -17.0163      2.00000
     85     -17.0033      2.00000
     86     -16.9919      2.00000
     87     -16.9810      2.00000
     88     -16.9756      2.00000
     89     -16.9638      2.00000
     90     -16.9610      2.00000
     91     -16.9578      2.00000
     92     -16.9418      2.00000
     93     -16.9371      2.00000
     94     -16.9237      2.00000
     95     -16.8991      2.00000
     96     -16.8920      2.00000
     97     -16.8858      2.00000
     98     -16.8805      2.00000
     99     -16.8690      2.00000
    100     -16.8607      2.00000
    101     -16.8440      2.00000
    102     -16.8417      2.00000
    103     -16.8317      2.00000
    104     -16.8231      2.00000
    105     -16.8129      2.00000
    106     -16.8071      2.00000
    107     -16.7874      2.00000
    108     -16.7725      2.00000
    109     -16.7635      2.00000
    110     -16.7548      2.00000
    111     -16.7458      2.00000
    112     -16.7429      2.00000
    113     -16.7257      2.00000
    114     -16.7188      2.00000
    115     -16.7136      2.00000
    116     -16.7102      2.00000
    117     -16.7037      2.00000
    118     -16.6852      2.00000
    119     -16.6688      2.00000
    120     -16.6402      2.00000
    121     -16.6396      2.00000
    122     -16.6274      2.00000
    123     -16.6137      2.00000
    124     -16.6043      2.00000
    125     -16.5960      2.00000
    126     -16.5868      2.00000
    127     -16.5832      2.00000
    128     -16.5708      2.00000
    129     -16.5518      2.00000
    130     -16.5492      2.00000
    131     -16.5385      2.00000
    132     -16.5107      2.00000
    133     -16.4824      2.00000
    134     -16.4638      2.00000
    135     -16.4461      2.00000
    136     -16.4116      2.00000
    137     -16.3975      2.00000
    138     -16.3785      2.00000
    139     -16.3533      2.00000
    140     -15.7695      2.00000
    141     -15.6890      2.00000
    142     -15.6610      2.00000
    143     -15.6182      2.00000
    144     -15.5635      2.00000
    145     -15.5128      2.00000
    146     -15.5028      2.00000
    147     -15.4803      2.00000
    148     -15.4544      2.00000
    149     -15.4395      2.00000
    150     -15.4077      2.00000
    151     -15.3764      2.00000
    152     -15.3548      2.00000
    153     -15.3444      2.00000
    154     -15.3383      2.00000
    155     -15.3319      2.00000
    156     -15.3172      2.00000
    157     -15.2904      2.00000
    158     -15.2633      2.00000
    159     -15.2539      2.00000
    160     -15.2328      2.00000
    161     -15.2222      2.00000
    162     -15.2089      2.00000
    163     -15.1930      2.00000
    164     -15.1911      2.00000
    165     -15.1869      2.00000
    166     -15.1599      2.00000
    167     -15.1475      2.00000
    168     -15.1444      2.00000
    169     -15.1306      2.00000
    170     -15.1200      2.00000
    171     -15.0937      2.00000
    172     -15.0834      2.00000
    173     -15.0671      2.00000
    174     -15.0579      2.00000
    175     -15.0538      2.00000
    176     -15.0525      2.00000
    177     -15.0181      2.00000
    178     -15.0124      2.00000
    179     -15.0069      2.00000
    180     -14.9773      2.00000
    181     -14.9662      2.00000
    182     -14.9479      2.00000
    183     -14.9337      2.00000
    184     -14.9257      2.00000
    185     -14.8988      2.00000
    186     -14.8964      2.00000
    187     -14.8813      2.00000
    188     -14.8639      2.00000
    189     -14.8416      2.00000
    190     -14.8381      2.00000
    191     -14.8034      2.00000
    192     -14.7779      2.00000
    193     -14.7707      2.00000
    194     -14.7442      2.00000
    195     -14.6467      2.00000
    196     -14.6204      2.00000
    197     -14.5272      2.00000
    198     -14.4725      2.00000
    199      -6.2556      2.00000
    200      -5.4022      2.00000
    201      -5.2847      2.00000
    202      -5.1915      2.00000
    203      -5.1344      2.00000
    204      -5.0497      2.00000
    205      -5.0058      2.00000
    206      -4.9970      2.00000
    207      -4.9537      2.00000
    208      -4.9233      2.00000
    209      -4.9017      2.00000
    210      -4.8162      2.00000
    211      -4.7954      2.00000
    212      -4.7823      2.00000
    213      -4.7082      2.00000
    214      -4.6886      2.00000
    215      -4.6641      2.00000
    216      -4.6135      2.00000
    217      -4.5465      2.00000
    218      -3.5471      2.00000
    219      -3.3784      2.00000
    220      -3.2972      2.00000
    221      -3.2659      2.00000
    222      -3.1698      2.00000
    223      -3.1475      2.00000
    224      -3.1179      2.00000
    225      -3.0972      2.00000
    226      -3.0675      2.00000
    227      -3.0451      2.00000
    228      -3.0328      2.00000
    229      -3.0065      2.00000
    230      -2.9778      2.00000
    231      -2.9747      2.00000
    232      -2.9424      2.00000
    233      -2.9313      2.00000
    234      -2.8808      2.00000
    235      -2.8567      2.00000
    236      -2.8213      2.00000
    237      -2.8078      2.00000
    238      -2.7710      2.00000
    239      -2.7650      2.00000
    240      -2.7543      2.00000
    241      -2.7445      2.00000
    242      -2.7338      2.00000
    243      -2.7242      2.00000
    244      -2.6991      2.00000
    245      -2.6868      2.00000
    246      -2.6750      2.00000
    247      -2.6494      2.00000
    248      -2.6399      2.00000
    249      -2.6211      2.00000
    250      -2.6001      2.00000
    251      -2.5915      2.00000
    252      -2.5790      2.00000
    253      -2.5507      2.00000
    254      -2.5348      2.00000
    255      -2.5265      2.00000
    256      -2.5116      2.00000
    257      -2.4877      2.00000
    258      -2.4518      2.00000
    259      -2.4350      2.00000
    260      -2.4250      2.00000
    261      -2.4032      2.00000
    262      -2.3864      2.00000
    263      -2.3604      2.00000
    264      -2.3545      2.00000
    265      -2.3314      2.00000
    266      -2.2888      2.00000
    267      -2.2756      2.00000
    268      -2.2401      2.00000
    269      -2.2191      2.00000
    270      -2.2146      2.00000
    271      -2.1787      2.00000
    272      -2.1454      2.00000
    273      -2.1262      2.00000
    274      -2.0949      2.00000
    275      -2.0591      2.00000
    276      -1.9490      2.00000
    277      -1.6347      2.00000
    278      -1.3862      2.00000
    279      -1.2075      2.00000
    280      -1.1019      2.00000
    281      -1.0523      2.00000
    282      -1.0046      2.00000
    283      -0.9889      2.00000
    284      -0.9454      2.00000
    285      -0.9202      2.00000
    286      -0.8586      2.00000
    287      -0.8502      2.00000
    288      -0.8159      2.00000
    289      -0.7975      2.00000
    290      -0.7729      2.00000
    291      -0.7536      2.00000
    292      -0.7360      2.00000
    293      -0.7298      2.00000
    294      -0.7023      2.00000
    295      -0.6912      2.00000
    296      -0.6777      2.00000
    297      -0.6493      2.00000
    298      -0.6430      2.00000
    299      -0.6244      2.00000
    300      -0.6065      2.00000
    301      -0.6039      2.00000
    302      -0.5773      2.00000
    303      -0.5567      2.00000
    304      -0.5377      2.00000
    305      -0.5115      2.00000
    306      -0.4933      2.00000
    307      -0.4681      2.00000
    308      -0.4569      2.00000
    309      -0.4444      2.00000
    310      -0.4412      2.00000
    311      -0.4016      2.00000
    312      -0.3905      2.00000
    313      -0.3663      2.00000
    314      -0.3499      2.00000
    315      -0.3447      2.00000
    316      -0.3290      2.00000
    317      -0.3181      2.00000
    318      -0.3114      2.00000
    319      -0.2960      2.00000
    320      -0.2832      2.00000
    321      -0.2657      2.00000
    322      -0.2474      2.00000
    323      -0.2326      2.00000
    324      -0.2218      2.00000
    325      -0.2192      2.00000
    326      -0.1966      2.00000
    327      -0.1781      2.00000
    328      -0.1644      2.00000
    329      -0.1411      2.00000
    330      -0.1327      2.00000
    331      -0.1216      2.00000
    332      -0.1036      2.00000
    333      -0.0837      2.00000
    334      -0.0718      2.00000
    335      -0.0419      2.00000
    336      -0.0194      2.00000
    337      -0.0096      2.00000
    338       0.0031      2.00000
    339       0.0397      2.00000
    340       0.0541      2.00000
    341       0.0595      2.00000
    342       0.0882      2.00000
    343       0.0972      2.00000
    344       0.1170      2.00000
    345       0.1483      2.00000
    346       0.1827      2.00000
    347       0.1880      2.00000
    348       0.2049      2.00000
    349       0.2172      2.00000
    350       0.2378      2.00000
    351       0.2462      2.00000
    352       0.2742      2.00000
    353       0.2998      2.00000
    354       0.3266      2.00000
    355       0.3321      2.00000
    356       0.3730      2.00000
    357       0.3954      2.00000
    358       0.4174      2.00000
    359       0.4385      2.00000
    360       0.4681      2.00000
    361       0.4845      2.00000
    362       0.5123      2.00000
    363       0.5344      2.00000
    364       0.5622      2.00000
    365       0.6275      2.00000
    366       0.6709      2.00000
    367       0.6929      2.00000
    368       0.7015      2.00000
    369       0.7148      2.00000
    370       0.8003      2.00000
    371       0.8476      2.00000
    372       0.8834      2.00000
    373       0.9179      2.00000
    374       0.9272      2.00000
    375       0.9595      2.00000
    376       1.0075      2.00000
    377       1.0447      2.00000
    378       1.0680      2.00000
    379       1.0797      2.00000
    380       1.0872      2.00000
    381       1.0951      2.00000
    382       1.1128      2.00000
    383       1.1216      2.00000
    384       1.1489      2.00000
    385       1.1935      2.00000
    386       1.2015      2.00000
    387       1.2205      2.00000
    388       1.2287      2.00000
    389       1.2409      2.00000
    390       1.2619      2.00000
    391       1.2697      2.00000
    392       1.2878      2.00000
    393       1.3063      2.00000
    394       1.3198      2.00000
    395       1.3291      2.00000
    396       1.3316      2.00000
    397       1.3429      2.00000
    398       1.3676      2.00000
    399       1.3866      2.00000
    400       1.4033      2.00000
    401       1.4050      2.00000
    402       1.4105      2.00000
    403       1.4342      2.00000
    404       1.4453      2.00000
    405       1.4686      2.00000
    406       1.4782      2.00000
    407       1.4836      2.00000
    408       1.4926      2.00000
    409       1.5082      2.00000
    410       1.5156      2.00000
    411       1.5606      2.00000
    412       1.5630      2.00000
    413       1.5801      2.00000
    414       1.5897      2.00000
    415       1.5982      2.00000
    416       1.6190      2.00000
    417       1.6322      2.00000
    418       1.6490      2.00000
    419       1.6809      2.00000
    420       1.7127      2.00000
    421       1.7139      2.00000
    422       1.7298      2.00000
    423       1.7497      2.00000
    424       1.7646      2.00000
    425       1.7793      2.00000
    426       1.7991      2.00000
    427       1.8257      2.00000
    428       1.8853      2.00000
    429       1.9219      2.00000
    430       1.9400      2.00000
    431       1.9948      2.00000
    432       2.0291      2.00000
    433       7.5532      0.00000
    434       7.9489      0.00000
    435       8.0400      0.00000
    436       8.0997      0.00000
    437       8.1365      0.00000
    438       8.1651      0.00000
    439       8.3312      0.00000
    440       8.3492      0.00000
    441       8.4024      0.00000
    442       8.4324      0.00000
    443       8.4920      0.00000
    444       8.5138      0.00000
    445       8.5398      0.00000
    446       8.5752      0.00000
    447       8.6339      0.00000
    448       8.6498      0.00000
    449       8.6531      0.00000
    450       8.6869      0.00000
    451       8.7414      0.00000
    452       8.7477      0.00000
    453       8.7641      0.00000
    454       8.8007      0.00000
    455       8.8222      0.00000
    456       8.8318      0.00000
    457       8.8513      0.00000
    458       8.8763      0.00000
    459       8.9079      0.00000
    460       8.9293      0.00000
    461       8.9509      0.00000
    462       8.9806      0.00000
    463       8.9852      0.00000
    464       9.0055      0.00000
    465       9.0233      0.00000
    466       9.0454      0.00000
    467       9.0601      0.00000
    468       9.0983      0.00000
    469       9.1008      0.00000
    470       9.1219      0.00000
    471       9.1468      0.00000
    472       9.1573      0.00000
    473       9.1734      0.00000
    474       9.1818      0.00000
    475       9.1987      0.00000
    476       9.2225      0.00000
    477       9.2278      0.00000
    478       9.2383      0.00000
    479       9.2657      0.00000
    480       9.2792      0.00000
    481       9.2970      0.00000
    482       9.2974      0.00000
    483       9.3078      0.00000
    484       9.3262      0.00000
    485       9.3337      0.00000
    486       9.3574      0.00000
    487       9.3711      0.00000
    488       9.3803      0.00000
    489       9.3982      0.00000
    490       9.4205      0.00000
    491       9.4258      0.00000
    492       9.4383      0.00000
    493       9.4542      0.00000
    494       9.4715      0.00000
    495       9.4841      0.00000
    496       9.5066      0.00000
    497       9.5285      0.00000
    498       9.5354      0.00000
    499       9.5503      0.00000
    500       9.5642      0.00000
    501       9.5696      0.00000
    502       9.5759      0.00000
    503       9.5897      0.00000
    504       9.6052      0.00000
    505       9.6154      0.00000
    506       9.6358      0.00000
    507       9.6606      0.00000
    508       9.6692      0.00000
    509       9.6708      0.00000
    510       9.6845      0.00000
    511       9.7012      0.00000
    512       9.7237      0.00000
    513       9.7293      0.00000
    514       9.7416      0.00000
    515       9.7481      0.00000
    516       9.7598      0.00000
    517       9.7802      0.00000
    518       9.7920      0.00000
    519       9.8160      0.00000
    520       9.8433      0.00000
    521       9.8492      0.00000
    522       9.8660      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.591  -0.053  -0.035  10.338   0.070
 -0.043   0.054   0.020  -0.053  -8.543  -0.026   0.070  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.148   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.273   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.36: real time    1.37
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.14696-16745.44377-15825.36747    26.31126    13.62155     1.66114
  Hartree  5551.48698  5650.15706  6121.45411     9.52394    16.43063     5.27328
  E(xc)   -4053.94538 -4053.15338 -4048.91600     0.21568     0.09886     0.00529
  Local   -1867.73660 -2155.07408 -3506.44119   -25.72718   -35.06916    -8.93170
  n-local -2182.86740 -2181.44043 -2199.61536     0.90465     0.16279     0.37531
  augment  1164.27519  1162.59844  1166.11319    -0.80023     0.37288     0.08001
  Kinetic 15137.51225 15107.18513 15079.10122   -14.62803     4.55284     1.41592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.51845   -51.26755   -49.76800    -4.19991     0.17038    -0.12076
  in kB     -47.44488   -50.13315   -48.66679    -4.10698     0.16661    -0.11808
  external pressure =      -48.75 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
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.413E+01 0.101E+03   -.112E+03 0.535E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   -.714E-05 -.290E-03 -.126E-03
   0.100E+03 0.374E+01 0.105E+03   -.120E+03 0.368E+01 -.132E+03   0.194E+02 -.742E+01 0.268E+02   0.279E-03 0.186E-03 0.409E-03
   0.105E+03 0.791E+01 0.905E+02   -.122E+03 0.184E+01 -.117E+03   0.170E+02 -.975E+01 0.263E+02   -.417E-03 -.297E-03 -.960E-03
   -.899E+02 0.214E+01 -.970E+02   0.106E+03 -.132E+02 0.124E+03   -.162E+02 0.110E+02 -.266E+02   -.182E-03 -.293E-03 0.443E-03
   -.108E+03 -.651E+01 -.110E+03   0.126E+03 -.231E+01 0.138E+03   -.174E+02 0.882E+01 -.283E+02   0.452E-03 0.121E-03 -.551E-03
   -.873E+02 -.140E+01 -.101E+03   0.104E+03 -.914E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   0.954E-04 -.134E-03 -.239E-03
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.639E+00 0.199E+02 0.267E+02   -.250E-04 0.622E-04 -.191E-03
   -.637E+02 0.844E+02 0.102E+03   0.668E+02 -.105E+03 -.129E+03   -.307E+01 0.209E+02 0.268E+02   -.314E-03 -.197E-03 0.313E-03
   -.674E+02 0.902E+02 0.822E+02   0.674E+02 -.111E+03 -.107E+03   -.509E-02 0.207E+02 0.249E+02   0.469E-03 0.354E-04 -.711E-03
   0.447E+02 -.768E+02 -.908E+02   -.431E+02 0.964E+02 0.117E+03   -.165E+01 -.195E+02 -.261E+02   -.226E-03 -.245E-03 0.249E-03
   0.695E+02 -.917E+02 -.109E+03   -.721E+02 0.112E+03 0.136E+03   0.269E+01 -.207E+02 -.274E+02   -.132E-03 0.501E-03 -.444E-03
   0.453E+02 -.760E+02 -.100E+03   -.446E+02 0.958E+02 0.128E+03   -.784E+00 -.198E+02 -.274E+02   -.117E-04 0.526E-04 -.231E-03
   -.425E+02 -.833E+02 0.999E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.112E-03 -.119E-03 -.195E-03
   -.424E+02 -.897E+02 0.101E+03   0.597E+02 0.101E+03 -.128E+03   -.173E+02 -.118E+02 0.269E+02   0.143E-03 -.285E-03 0.425E-03
   -.504E+02 -.929E+02 0.981E+02   0.679E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   -.161E-03 -.881E-04 -.667E-03
   0.432E+02 0.747E+02 -.102E+03   -.605E+02 -.831E+02 0.129E+03   0.174E+02 0.833E+01 -.268E+02   -.366E-03 -.337E-03 0.394E-03
   0.567E+02 0.821E+02 -.119E+03   -.726E+02 -.939E+02 0.144E+03   0.160E+02 0.118E+02 -.253E+02   -.111E-03 0.537E-03 0.453E-04
   0.420E+02 0.774E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.956E+01 -.275E+02   -.187E-03 0.564E-04 -.432E-05
   -.933E+02 -.379E+01 0.101E+03   0.111E+03 -.555E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   -.152E-03 -.254E-03 -.412E-03
   -.922E+02 0.595E+01 0.973E+02   0.110E+03 -.156E+02 -.125E+03   -.178E+02 0.964E+01 0.280E+02   0.368E-03 0.522E-03 0.202E-02
   -.917E+02 -.147E+01 0.102E+03   0.109E+03 -.817E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   -.467E-04 -.876E-04 -.559E-03
   0.875E+02 -.853E+00 -.101E+03   -.104E+03 0.115E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   -.103E-04 -.351E-03 -.615E-03
   0.856E+02 -.259E+01 -.926E+02   -.101E+03 0.142E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   -.703E-03 -.417E-03 0.143E-02
   0.878E+02 0.155E+01 -.989E+02   -.105E+03 0.893E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   -.130E-03 -.234E-03 -.857E-03
   0.523E+02 -.782E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.605E+00 -.200E+02 0.273E+02   -.270E-03 -.714E-04 -.175E-03
   0.534E+02 -.756E+02 0.937E+02   -.539E+02 0.950E+02 -.122E+03   0.487E+00 -.194E+02 0.284E+02   -.635E-03 0.450E-03 0.189E-02
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.964E+02 -.131E+03   0.130E+00 -.196E+02 0.266E+02   -.173E-05 0.428E-04 -.490E-03
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.945E+02 0.128E+03   0.126E+01 0.194E+02 -.271E+02   -.230E-04 0.544E-04 -.582E-03
   -.511E+02 0.771E+02 -.843E+02   0.490E+02 -.962E+02 0.110E+03   0.204E+01 0.190E+02 -.262E+02   0.794E-03 -.447E-03 0.135E-02
   -.459E+02 0.705E+02 -.989E+02   0.454E+02 -.899E+02 0.127E+03   0.563E+00 0.194E+02 -.284E+02   0.147E-03 -.238E-04 -.107E-02
   0.401E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   -.942E-04 0.112E-03 -.518E-03
   0.516E+02 0.583E+02 0.926E+02   -.691E+02 -.633E+02 -.121E+03   0.176E+02 0.505E+01 0.288E+02   -.754E-03 -.197E-02 0.274E-02
   0.430E+02 0.785E+02 0.106E+03   -.599E+02 -.881E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   -.145E-04 -.217E-03 -.517E-03
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.867E+01 -.271E+02   -.540E-04 -.645E-04 -.546E-03
   -.465E+02 -.658E+02 -.106E+03   0.633E+02 0.734E+02 0.133E+03   -.167E+02 -.757E+01 -.263E+02   -.215E-03 -.182E-02 0.118E-02
   -.402E+02 -.743E+02 -.980E+02   0.578E+02 0.824E+02 0.126E+03   -.176E+02 -.808E+01 -.283E+02   -.105E-03 0.614E-03 -.131E-02
   -.651E+02 -.238E+02 0.592E+00   0.909E+02 0.429E+02 -.531E+00   -.258E+02 -.191E+02 -.598E-01   -.239E-03 -.109E-03 -.422E-03
   -.668E+02 -.240E+02 0.213E+01   0.925E+02 0.441E+02 -.178E+01   -.257E+02 -.201E+02 -.348E+00   0.322E-03 -.513E-03 0.115E-02
   -.737E+02 -.202E+02 0.104E+02   0.998E+02 0.384E+02 -.110E+02   -.261E+02 -.183E+02 0.578E+00   -.430E-03 -.125E-03 -.926E-03
   0.666E+02 0.234E+02 0.191E+01   -.926E+02 -.421E+02 -.192E+01   0.260E+02 0.187E+02 0.599E-02   -.225E-04 -.132E-03 -.302E-04
   0.774E+02 0.174E+02 -.233E+01   -.101E+03 -.390E+02 0.209E+01   0.238E+02 0.216E+02 0.235E+00   0.489E-03 0.165E-04 0.594E-03
   0.617E+02 0.237E+02 -.581E+00   -.874E+02 -.429E+02 0.964E+00   0.257E+02 0.192E+02 -.382E+00   -.616E-04 -.232E-04 -.447E-03
   0.521E+02 -.414E+02 -.124E+01   -.816E+02 0.540E+02 0.135E+01   0.295E+02 -.127E+02 -.115E+00   0.173E-03 -.202E-03 -.490E-03
   0.530E+02 -.407E+02 0.190E+01   -.828E+02 0.534E+02 -.227E+01   0.298E+02 -.127E+02 0.363E+00   -.524E-03 -.669E-03 0.129E-02
   0.517E+02 -.418E+02 0.675E+00   -.808E+02 0.554E+02 0.955E-01   0.291E+02 -.136E+02 -.768E+00   0.264E-03 -.323E-03 -.117E-02
   -.513E+02 0.441E+02 0.775E+00   0.804E+02 -.569E+02 -.126E+01   -.292E+02 0.128E+02 0.487E+00   0.315E-04 -.189E-03 -.242E-03
   -.567E+02 0.232E+02 -.734E+01   0.871E+02 -.350E+02 0.727E+01   -.304E+02 0.118E+02 0.661E-01   -.929E-03 -.466E-03 0.879E-03
   -.518E+02 0.438E+02 0.158E+01   0.812E+02 -.565E+02 -.149E+01   -.295E+02 0.127E+02 -.927E-01   0.157E-03 -.193E-03 -.365E-03
   0.108E+02 0.667E+02 -.323E-01   -.700E+01 -.985E+02 0.131E+00   -.377E+01 0.319E+02 -.980E-01   -.238E-03 0.135E-03 -.392E-03
   -.357E+01 0.673E+02 -.641E+01   0.868E+01 -.996E+02 0.734E+01   -.511E+01 0.323E+02 -.939E+00   -.526E-04 -.150E-03 0.125E-02
   0.175E+02 0.701E+02 -.290E+01   -.143E+02 -.102E+03 0.382E+01   -.321E+01 0.317E+02 -.925E+00   0.836E-05 0.129E-03 -.123E-02
   -.958E+01 -.680E+02 -.142E+01   0.595E+01 0.999E+02 0.150E+01   0.363E+01 -.319E+02 -.851E-01   -.206E-03 -.125E-03 -.186E-03
   0.137E+02 -.562E+02 -.315E+01   -.208E+02 0.875E+02 0.289E+01   0.708E+01 -.313E+02 0.263E+00   0.318E-03 -.295E-03 0.579E-03
   -.961E+01 -.667E+02 0.315E+01   0.576E+01 0.986E+02 -.315E+01   0.386E+01 -.319E+02 0.226E-02   -.392E-04 0.188E-05 -.376E-03
   -.858E+02 0.132E+02 0.216E+01   0.114E+03 0.164E+01 -.282E+01   -.285E+02 -.148E+02 0.651E+00   -.191E-03 -.307E-03 -.319E-03
   -.794E+02 0.873E+01 0.166E+02   0.107E+03 0.686E+01 -.196E+02   -.277E+02 -.156E+02 0.297E+01   0.133E-03 -.257E-03 0.143E-02
   -.875E+02 0.134E+02 -.320E+01   0.116E+03 0.140E+01 0.335E+01   -.289E+02 -.148E+02 -.146E+00   0.242E-05 -.150E-03 -.910E-03
   0.843E+02 -.134E+02 0.252E+01   -.113E+03 -.142E+01 -.330E+01   0.285E+02 0.149E+02 0.785E+00   -.189E-03 -.305E-03 -.358E-03
   0.696E+02 0.762E+01 0.293E+01   -.962E+02 -.243E+02 -.352E+01   0.266E+02 0.166E+02 0.589E+00   0.128E-03 -.205E-03 -.147E-05
   0.854E+02 -.126E+02 0.660E+01   -.114E+03 -.223E+01 -.734E+01   0.283E+02 0.149E+02 0.741E+00   -.503E-04 -.752E-04 -.258E-03
   0.319E+02 -.811E+02 0.385E+01   -.589E+02 0.983E+02 -.471E+01   0.270E+02 -.172E+02 0.860E+00   0.111E-03 -.558E-04 -.291E-03
   0.402E+02 -.759E+02 0.778E+01   -.679E+02 0.925E+02 -.101E+02   0.276E+02 -.166E+02 0.231E+01   -.383E-04 -.108E-04 0.138E-02
   0.318E+02 -.850E+02 0.512E+01   -.591E+02 0.103E+03 -.586E+01   0.273E+02 -.177E+02 0.739E+00   0.156E-03 -.131E-03 -.753E-03
   -.350E+02 0.829E+02 0.196E+01   0.621E+02 -.100E+03 -.254E+01   -.272E+02 0.176E+02 0.587E+00   -.165E-03 0.246E-04 -.158E-03
   -.559E+02 0.551E+02 -.175E+02   0.842E+02 -.688E+02 0.191E+02   -.282E+02 0.137E+02 -.155E+01   0.237E-03 0.195E-03 -.192E-03
   -.317E+02 0.805E+02 0.289E+01   0.587E+02 -.977E+02 -.304E+01   -.270E+02 0.173E+02 0.146E+00   -.286E-04 0.182E-04 -.266E-03
   0.555E+02 0.674E+02 0.221E+01   -.569E+02 -.995E+02 -.302E+01   0.141E+01 0.321E+02 0.806E+00   -.442E-04 0.997E-04 -.362E-03
   0.575E+02 0.675E+02 0.107E+02   -.594E+02 -.994E+02 -.122E+02   0.191E+01 0.319E+02 0.150E+01   -.391E-03 -.637E-03 0.840E-03
   0.627E+02 0.680E+02 0.926E+01   -.648E+02 -.100E+03 -.105E+02   0.212E+01 0.321E+02 0.127E+01   0.883E-04 0.206E-03 -.415E-03
   -.546E+02 -.671E+02 0.360E+01   0.561E+02 0.991E+02 -.473E+01   -.145E+01 -.320E+02 0.113E+01   -.191E-03 0.120E-03 -.280E-03
   -.449E+02 -.642E+02 -.290E+02   0.457E+02 0.959E+02 0.350E+02   -.756E+00 -.317E+02 -.597E+01   -.525E-03 -.474E-03 -.814E-03
   -.532E+02 -.675E+02 0.168E+01   0.546E+02 0.995E+02 -.165E+01   -.136E+01 -.320E+02 -.347E-01   0.132E-05 0.122E-03 -.358E-03
   -.665E-01 0.149E+00 0.301E+02   0.419E-01 -.128E-01 -.630E+02   0.251E-01 -.135E+00 0.329E+02   0.279E-04 -.103E-03 -.563E-03
   -.170E+02 -.363E+02 0.281E+02   0.281E+02 0.610E+02 -.464E+02   -.112E+02 -.247E+02 0.184E+02   0.143E-02 0.262E-02 -.345E-02
   0.291E-01 0.201E+01 0.504E+02   -.420E+00 -.241E+01 -.828E+02   0.391E+00 0.397E+00 0.325E+02   0.900E-04 0.623E-04 -.169E-02
   0.212E-01 -.227E+01 0.232E+02   0.328E+00 0.320E+01 -.562E+02   -.348E+00 -.936E+00 0.329E+02   0.100E-04 -.119E-03 0.639E-03
   0.346E+02 0.785E+02 -.488E+02   -.464E+02 -.108E+03 0.648E+02   0.117E+02 0.295E+02 -.160E+02   0.123E-02 0.223E-02 0.468E-02
   0.318E-01 0.282E+00 0.303E+02   -.263E+00 -.500E+00 -.631E+02   0.231E+00 0.218E+00 0.328E+02   0.365E-04 -.628E-05 -.449E-03
   0.107E+03 0.457E+02 0.278E+01   -.105E+03 -.465E+02 -.278E+01   -.195E+01 0.811E+00 -.298E-02   -.103E-03 -.622E-04 -.717E-03
   0.112E+03 0.575E+02 0.121E+02   -.110E+03 -.571E+02 -.123E+02   -.257E+01 -.457E+00 0.189E+00   -.463E-03 -.441E-03 0.211E-02
   0.115E+03 0.359E+02 0.424E+02   -.113E+03 -.371E+02 -.408E+02   -.189E+01 0.128E+01 -.160E+01   -.289E-03 -.495E-03 -.190E-02
   -.105E+03 -.443E+02 -.360E+01   0.103E+03 0.451E+02 0.323E+01   0.190E+01 -.842E+00 0.371E+00   0.114E-03 0.165E-03 0.308E-04
   -.126E+03 -.666E+02 -.638E+01   0.123E+03 0.656E+02 0.732E+01   0.319E+01 0.942E+00 -.934E+00   0.349E-03 0.108E-02 0.156E-02
   -.107E+03 -.483E+02 0.112E+02   0.105E+03 0.490E+02 -.107E+02   0.200E+01 -.729E+00 -.448E+00   -.194E-05 0.200E-03 -.841E-03
   -.964E+02 0.703E+02 0.294E+01   0.961E+02 -.682E+02 -.295E+01   0.328E+00 -.210E+01 0.154E-02   -.858E-04 -.465E-04 -.665E-03
   -.100E+03 0.647E+02 0.138E+01   0.991E+02 -.626E+02 -.216E+01   0.986E+00 -.202E+01 0.785E+00   -.857E-06 0.416E-03 0.169E-02
   -.103E+03 0.722E+02 0.281E+02   0.103E+03 -.702E+02 -.272E+02   0.237E-01 -.201E+01 -.953E+00   0.576E-03 -.604E-04 -.189E-02
   0.935E+02 -.751E+02 -.339E+01   -.932E+02 0.729E+02 0.298E+01   -.278E+00 0.215E+01 0.410E+00   -.102E-03 -.236E-03 0.106E-03
   0.108E+03 -.440E+02 -.167E+02   -.106E+03 0.420E+02 0.167E+02   -.214E+01 0.197E+01 -.594E-01   -.143E-02 -.134E-03 0.116E-02
   0.928E+02 -.690E+02 0.119E+02   -.925E+02 0.669E+02 -.114E+02   -.345E+00 0.208E+01 -.443E+00   -.165E-03 -.783E-04 -.818E-03
   -.105E+02 -.118E+03 0.379E+01   0.885E+01 0.116E+03 -.377E+01   0.161E+01 0.132E+01 -.148E-01   0.246E-03 0.730E-04 -.548E-03
   0.150E+02 -.116E+03 -.561E+01   -.155E+02 0.114E+03 0.476E+01   0.529E+00 0.208E+01 0.852E+00   0.620E-03 0.141E-03 0.163E-02
   -.141E+02 -.124E+03 0.306E+02   0.123E+02 0.123E+03 -.298E+02   0.182E+01 0.120E+01 -.768E+00   -.208E-03 0.571E-03 -.192E-02
   0.106E+02 0.118E+03 -.586E+01   -.896E+01 -.116E+03 0.542E+01   -.166E+01 -.138E+01 0.442E+00   0.695E-05 0.514E-04 0.125E-03
   -.539E+02 0.106E+03 -.101E+02   0.528E+02 -.103E+03 0.105E+02   0.102E+01 -.255E+01 -.409E+00   0.141E-02 -.744E-03 0.109E-02
   0.119E+02 0.116E+03 0.118E+02   -.103E+02 -.114E+03 -.113E+02   -.160E+01 -.138E+01 -.486E+00   0.194E-03 -.950E-04 -.807E-03
   -.738E+01 0.306E+01 -.578E+02   0.746E+01 -.307E+01 0.575E+02   -.680E-01 0.155E-01 0.319E+00   -.261E-03 -.920E-04 0.119E-02
   0.256E+01 0.184E+02 -.443E+02   -.228E+01 -.184E+02 0.448E+02   -.289E+00 -.250E-01 -.495E+00   -.887E-04 -.833E-04 -.148E-02
   0.190E+00 0.236E+01 -.488E+02   -.147E+00 -.231E+01 0.491E+02   -.431E-01 -.497E-01 -.301E+00   -.719E-04 0.199E-04 -.518E-03
   0.113E+02 0.548E+01 0.439E+02   -.111E+02 -.527E+01 -.445E+02   -.138E+00 -.210E+00 0.612E+00   0.175E-03 -.115E-03 0.955E-03
   0.945E+01 -.130E+02 0.544E+02   -.968E+01 0.129E+02 -.537E+02   0.235E+00 0.668E-01 -.756E+00   -.208E-04 -.104E-03 -.820E-03
   0.958E+00 -.365E+00 0.551E+02   -.920E+00 0.346E+00 -.551E+02   -.379E-01 0.194E-01 -.543E-02   0.265E-04 -.957E-04 -.526E-03
   0.297E+01 -.534E+00 -.621E+02   -.290E+01 0.501E+00 0.618E+02   -.692E-01 0.341E-01 0.303E+00   0.104E-03 -.933E-04 -.595E-03
   0.662E+01 -.176E+02 -.580E+02   -.706E+01 0.174E+02 0.577E+02   0.446E+00 0.167E+00 0.363E+00   0.124E-03 -.142E-03 0.228E-02
   0.205E+01 0.375E+01 -.315E+02   -.194E+01 -.363E+01 0.326E+02   -.112E+00 -.114E+00 -.105E+01   -.855E-04 -.159E-04 -.126E-02
   -.537E+01 0.205E+01 0.438E+02   0.530E+01 -.204E+01 -.443E+02   0.672E-01 -.676E-02 0.532E+00   -.213E-03 0.376E-04 -.619E-03
   -.123E+02 -.109E+02 0.257E+02   0.121E+02 0.104E+02 -.269E+02   0.227E+00 0.539E+00 0.114E+01   -.297E-03 -.197E-03 0.257E-02
   0.294E+01 0.313E+01 0.734E+02   -.284E+01 -.306E+01 -.728E+02   -.109E+00 -.701E-01 -.658E+00   0.461E-04 -.416E-05 -.125E-02
   0.102E+02 0.413E+02 0.987E+00   -.112E+02 -.405E+02 -.875E+00   0.997E+00 -.739E+00 -.112E+00   -.231E-04 -.930E-04 -.257E-03
   0.709E+01 0.370E+02 0.560E+01   -.824E+01 -.366E+02 -.552E+01   0.115E+01 -.429E+00 -.815E-01   -.197E-03 -.137E-03 0.101E-02
   0.114E+02 0.432E+02 -.979E+00   -.124E+02 -.422E+02 0.147E+01   0.101E+01 -.938E+00 -.488E+00   -.224E-03 -.705E-04 -.833E-03
   -.866E+01 -.417E+02 0.166E+01   0.969E+01 0.408E+02 -.176E+01   -.103E+01 0.828E+00 0.956E-01   -.131E-04 -.372E-05 0.232E-04
   -.145E+02 -.311E+02 -.143E+01   0.163E+02 0.300E+02 0.144E+01   -.179E+01 0.102E+01 -.828E-02   -.182E-04 -.212E-03 0.558E-03
   -.863E+01 -.415E+02 0.334E+01   0.970E+01 0.408E+02 -.303E+01   -.107E+01 0.774E+00 -.299E+00   0.273E-04 -.108E-03 -.350E-03
   -.411E+02 -.131E+02 0.148E+01   0.410E+02 0.118E+02 -.138E+01   0.146E+00 0.129E+01 -.102E+00   0.121E-03 0.978E-04 -.247E-03
   -.439E+02 -.767E+01 0.566E+01   0.439E+02 0.676E+01 -.581E+01   0.488E-01 0.908E+00 0.146E+00   0.322E-03 0.123E-03 0.110E-02
   -.463E+02 -.175E+02 0.864E+00   0.458E+02 0.160E+02 -.226E+00   0.540E+00 0.145E+01 -.635E+00   0.201E-03 -.117E-03 -.909E-03
   0.422E+02 0.142E+02 0.344E+01   -.419E+02 -.129E+02 -.362E+01   -.337E+00 -.128E+01 0.175E+00   0.143E-03 0.237E-03 0.417E-04
   0.461E+02 -.865E+00 -.625E+01   -.462E+02 0.292E+01 0.604E+01   0.603E-01 -.206E+01 0.215E+00   0.343E-03 0.299E-03 0.432E-03
   0.402E+02 0.121E+02 0.303E+01   -.401E+02 -.108E+02 -.273E+01   -.139E+00 -.129E+01 -.295E+00   0.114E-03 0.154E-03 -.310E-03
   0.315E+02 -.286E+02 0.311E+00   -.304E+02 0.291E+02 -.194E+00   -.113E+01 -.508E+00 -.115E+00   -.602E-04 0.106E-03 -.283E-03
   0.256E+02 -.253E+02 -.938E+00   -.250E+02 0.260E+02 0.157E+00   -.580E+00 -.685E+00 0.767E+00   -.310E-04 0.995E-04 0.108E-02
   0.328E+02 -.287E+02 0.437E+01   -.316E+02 0.291E+02 -.373E+01   -.112E+01 -.408E+00 -.630E+00   -.300E-04 0.177E-03 -.766E-03
   -.310E+02 0.277E+02 -.418E+00   0.297E+02 -.283E+02 0.283E+00   0.123E+01 0.552E+00 0.136E+00   -.122E-03 -.142E-04 0.994E-04
   -.178E+02 0.176E+02 -.155E+02   0.175E+02 -.178E+02 0.138E+02   0.274E+00 0.214E+00 0.174E+01   -.535E-03 -.202E-03 0.413E-03
   -.308E+02 0.295E+02 0.303E+01   0.296E+02 -.300E+02 -.263E+01   0.116E+01 0.512E+00 -.392E+00   -.133E-03 0.793E-05 -.445E-03
   0.782E+00 0.914E+00 -.775E+02   -.865E+00 -.112E+01 0.853E+02   0.842E-01 0.210E+00 -.784E+01   0.282E-04 0.146E-04 0.134E-03
   -.108E+02 -.175E+02 -.348E+02   0.127E+02 0.224E+02 0.382E+02   -.195E+01 -.482E+01 -.337E+01   -.111E-03 -.344E-03 -.455E-04
   -.285E+00 -.283E+00 -.755E+02   0.330E+00 0.331E+00 0.833E+02   -.453E-01 -.473E-01 -.785E+01   0.677E-05 -.153E-05 -.732E-04
   0.114E-01 0.358E+00 -.751E+02   -.111E-01 -.390E+00 0.829E+02   0.183E-03 0.331E-01 -.786E+01   0.120E-04 -.760E-05 -.610E-04
   -.153E+01 -.702E+01 0.564E+02   0.182E+01 0.800E+01 -.636E+02   -.299E+00 -.101E+01 0.710E+01   0.106E-03 0.208E-03 0.633E-03
   -.605E+00 -.202E+00 -.713E+02   0.676E+00 0.259E+00 0.792E+02   -.710E-01 -.559E-01 -.787E+01   0.107E-04 0.498E-05 -.170E-03
   0.194E+02 0.407E+02 -.406E+02   -.221E+02 -.466E+02 0.448E+02   0.264E+01 0.593E+01 -.426E+01   -.387E-04 -.155E-03 0.260E-03
 -----------------------------------------------------------------------------------------------
   -.121E+01 -.235E+01 -.993E+02   -.441E-12 -.568E-13 -.526E-12   0.121E+01 0.236E+01 0.993E+02   -.183E-02 -.578E-02 -.215E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84454      0.67991      0.43208         0.000129      0.000507      0.000043
      2.73222      0.59793      7.40299        -0.005163     -0.002147      0.003158
      2.89782      0.69459     14.24446        -0.001606     -0.000016     -0.000334
      1.86723      7.53641      6.39220         0.002081      0.002817      0.001098
      2.00078      7.57990     13.29161        -0.000639      0.000577      0.000866
      1.87134      7.54822     20.21878        -0.001366      0.000432     -0.000807
      7.54658      2.10789      0.43610         0.001271      0.000263      0.000323
      7.61091      2.08503      7.37606         0.005111      0.001487      0.006214
      7.48721      2.11472     14.26607         0.000965     -0.002804     -0.001237
     -2.65952      6.11662      6.37072         0.001518      0.003756      0.002845
     -2.84823      6.21964     13.26433        -0.000554      0.000257     -0.000496
     -2.70486      6.12980     20.21290         0.000963      0.000080     -0.000646
      3.94348      5.46879      0.43931        -0.000073      0.001411      0.000398
      3.96756      5.54706      7.38517         0.000608      0.002171      0.003525
      3.95484      5.46278     14.28187         0.001039      0.004661      0.000440
      0.82303      2.87299      6.41339         0.000720      0.000977      0.003095
      0.77603      2.45214     13.09468        -0.000883     -0.008177     -0.006368
      0.82354      2.84043     20.20168         0.000730     -0.000079     -0.002953
      1.94132      7.59152      3.89340         0.000382      0.001246      0.000595
      2.00663      7.56833     10.80009        -0.006626     -0.005355     -0.005611
      1.94439      7.58497     17.72010         0.002169     -0.000349     -0.001644
      2.90347      0.72116      2.93386         0.000744      0.000956      0.000725
      2.96481      0.74647      9.88579         0.000399      0.000621     -0.000295
      2.87917      0.72056     16.75033        -0.000581      0.001431     -0.000320
     -2.75076      6.14394      3.87476         0.003073      0.001210     -0.000201
     -2.76188      6.14228     10.78071         0.008838     -0.002312     -0.005284
     -2.74993      6.13827     17.71053        -0.000185      0.002038     -0.002220
      7.46684      2.14717      2.93638         0.000529      0.000448      0.001781
      7.36846      2.22080      9.85558        -0.000502      0.002928      0.001307
      7.48128      2.17982     16.76406        -0.000184      0.000614      0.000366
      0.82664      2.76757      3.90810        -0.000411     -0.000396      0.001463
      0.85089      2.98446     10.66964         0.002587      0.008327     -0.008238
      0.82552      2.82629     17.69680        -0.002010     -0.000521     -0.004897
      3.95235      5.38276      2.94053         0.000103      0.000547      0.000353
      3.94211      5.42449      9.88877         0.003848      0.011533      0.004126
      3.94135      5.33048     16.77891         0.000235     -0.003382      0.002137
     -0.84250      4.01868      1.68369         0.002541      0.001879      0.000847
     -0.89276      4.06870      8.59957         0.001450      0.005341      0.001417
     -0.82401      4.00647     15.45126         0.002801      0.000028     -0.000401
      5.61876      4.25459      5.13619         0.003690      0.004118     -0.000252
      5.69340      4.17703     12.04975         0.000029      0.003048     -0.001599
      5.62487      4.24160     18.96889         0.002297      0.002046      0.000633
      1.70888      5.51776      1.68969        -0.002952      0.002023      0.001168
      1.71829      5.55446      8.60838         0.002221      0.003125     -0.001037
      1.71204      5.54534     15.51706        -0.000221      0.002324      0.001966
      3.05863      2.72323      5.15361        -0.000846      0.000390      0.001257
      3.06439      2.69053     11.99666        -0.000595      0.003415     -0.001703
      3.06336      2.74316     18.94861        -0.003536      0.001630     -0.000421
     -0.85966      6.98910      1.68159         0.001465     -0.001622      0.000484
     -0.84964      6.97970      8.63704         0.000759     -0.000845      0.000396
     -0.86497      6.99360     15.51428        -0.001157     -0.000221      0.001871
      5.64848      1.28223      5.14815         0.001339      0.001213      0.001143
      5.65846      1.25371     12.03784         0.000273     -0.001525     -0.000488
      5.63930      1.27918     18.95528         0.000614     -0.001361     -0.000004
      5.02729      1.02825      1.64317         0.000818      0.000875      0.000154
      4.99555      1.03447      8.47262        -0.004446      0.001219     -0.002752
      5.04039      1.02922     15.50229        -0.000988      0.000002      0.000099
     -0.25108      7.24576      5.09701         0.001149      0.001622      0.002614
     -0.14612      7.18833     12.04259        -0.004233      0.001836      0.005093
     -0.24690      7.23854     18.91437        -0.000103      0.000110     -0.000667
      6.14915      3.83178      1.63411         0.001444      0.000759      0.000007
      6.11963      3.84234      8.45264         0.001940      0.000061     -0.001832
      6.15171      3.86682     15.46125         0.001275      0.000420     -0.001502
     -1.36872      4.41156      5.08597         0.001278      0.000987      0.001529
     -1.35080      4.54004     12.11547        -0.000249     -0.003821      0.004771
     -1.36924      4.43120     18.94017         0.000961      0.000337      0.000048
      3.15207      3.39760      1.64067        -0.000262      0.000727      0.000377
      3.16143      3.43902      8.54116         0.002005      0.006403      0.002399
      3.10322      3.39123     15.42079        -0.002158     -0.000397     -0.003599
      1.62194      4.84965      5.10024         0.000362     -0.001127      0.001171
      1.60462      4.75368     12.26883         0.000767      0.002633      0.006399
      1.61567      4.86230     18.94299        -0.000797     -0.000166      0.000390
      4.77617      8.26553      1.91213         0.000448      0.000972      0.001020
      4.73568      8.22393      9.08298        -0.008693     -0.016510      0.027632
      4.76704      8.26533     15.85531        -0.000399     -0.000114      0.004048
      4.77696      8.25420      5.36792         0.001166      0.001435     -0.003011
      0.08392      0.24982     11.86533        -0.006143     -0.013041     -0.012388
      4.77654      8.26439     19.16312         0.000014      0.000054      0.002389
      1.19325      2.06427      1.66206         0.000460      0.000816      0.000113
      1.18431      2.03706      8.55963        -0.000007      0.000393      0.001731
      1.17165      2.02161     15.52198        -0.000812     -0.000518     -0.003012
      3.57551      6.19247      5.10183         0.000283      0.001085     -0.000138
      3.55951      6.12183     12.11997         0.000457      0.003874      0.002735
      3.57405      6.19033     18.96640         0.000027     -0.000343      0.000680
      2.38467      8.26800      1.66233         0.000340      0.000978      0.000036
      7.10582      0.02170      8.53214        -0.003246      0.002650      0.003104
      7.18789      0.01058     15.54485        -0.000625     -0.000047      0.000594
     -2.38872      8.26500      5.09186         0.000866      0.001243     -0.000542
     -2.16227      8.24479     12.04862        -0.004381      0.000243      0.000896
     -2.37768      8.26767     18.95989         0.000343      0.000859      0.000458
      5.96859      6.19426      1.65765         0.000020      0.000410     -0.000036
     -3.46083      6.18619      8.51070         0.008980     -0.001355      0.000798
      5.94189      6.22320     15.53662        -0.000006     -0.000052      0.000311
      8.35629      2.05159      5.09535        -0.000140      0.000636      0.000598
      7.97449      2.27722     12.04647         0.002362     -0.004388      0.001418
      8.35338      2.07001     18.96258        -0.000290      0.000260      0.000372
      0.01113      5.51384      6.83460         0.002246      0.000829      0.000051
      0.01020      5.57893     13.85129        -0.000615      0.001098      0.001666
      0.00187      5.51955     20.69386         0.000304      0.000932      0.000352
      4.75657      2.78029      6.78650        -0.000121      0.003844     -0.000604
      4.74267      2.73368     13.78857        -0.000222      0.000163     -0.001350
      4.77170      2.74830     20.66582         0.000034      0.000641      0.000032
      4.77816      2.75214      3.38205         0.000825      0.001203     -0.000329
      4.75507      2.74646     10.25290         0.000937     -0.000646      0.001187
      4.77552      2.78078     17.25690        -0.000286      0.001157     -0.000010
     -0.00395      5.51174      3.36899         0.000295      0.001433      0.000622
      0.04808      5.44155     10.30054         0.000875      0.002239      0.002916
     -0.00308      5.49335     17.24294         0.000151     -0.000218      0.000480
      3.67449      0.24697      1.67217         0.000389      0.004050      0.000299
      3.66034      0.23200      8.59241        -0.001144      0.006403      0.000404
      3.68518      0.25479     15.51546         0.000063      0.001412      0.002415
      1.10419      8.02172      5.12671         0.001132      0.002976      0.002359
      1.18818      8.00272     12.04152        -0.010839      0.004717      0.005379
      1.10563      8.02049     18.95510        -0.000853      0.003447      0.005105
      7.50067      3.04834      1.67185        -0.001775      0.000951     -0.000419
      7.47557      3.07631      8.55975        -0.002035     -0.003778     -0.002516
      7.49070      3.06821     15.49846        -0.002165     -0.000014      0.001905
     -2.71097      5.20763      5.11029        -0.002014     -0.004179     -0.003504
     -2.74334      5.26093     12.05214         0.002150     -0.008630      0.004648
     -2.72122      5.21437     18.96149        -0.002698     -0.002677      0.005316
      3.15430      4.95971      1.67706         0.004290     -0.000341      0.001388
      3.16618      5.00232      8.59592        -0.001609      0.002195     -0.012869
      3.14191      4.95017     15.50840        -0.001237      0.001544      0.001920
      1.61330      3.28748      5.13957         0.003213      0.003045      0.001630
      1.60789      3.21827     11.99987         0.008666     -0.001070     -0.000255
      1.61660      3.29946     18.95129         0.005800     -0.000254      0.007128
      4.76655      8.22799      6.34541         0.000944      0.000355     -0.000001
      0.40902      1.07571     12.38546        -0.003305     -0.013149     -0.021651
     -4.76968      8.27044     20.14200         0.000198      0.000509     -0.002383
      4.77627      8.26138      2.89038         0.000464      0.000825      0.000681
      0.13689      0.41803     10.87308        -0.011530     -0.028549     -0.021134
     -4.77582      8.27277     16.83494         0.000236      0.000711     -0.000870
      4.40299      7.47284      9.62008        -0.007982     -0.025956     -0.023073
 -----------------------------------------------------------------------------------
    total drift:                                0.005410      0.005807     -0.000781


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69253078 eV

  energy  without entropy=     -941.69253078  energy(sigma->0) =     -941.69253078
 
 d Force =-0.1012223E-02[-0.108E-02,-0.949E-03]  d Energy =-0.1010604E-02-0.162E-05
 d Force =-0.4745716E+00[-0.475E+00,-0.475E+00]  d Ewald  =-0.4745813E+00 0.970E-05


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.51845     -4.19991     -0.12076
     -4.19991    -51.26755      0.17038
     -0.12076      0.17038    -49.76800
  FORCES: max atom, RMS     0.037345    0.007461
  FORCE total and by dimension    0.086048    0.028549
  Stress total and by dimension   86.571479   51.267546
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.357E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7228
 eigenvalue spectrum of G is  4.1701  0.4991  0.4991


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


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

 real space projection operators:
  total allocation   :      61449.60 KBytes
  max/ min on nodes  :       5758.71       4789.40

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.77: real time    9.82


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.1542090E-03  (-0.1105839E-02)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8833774 magnetization 

 Broyden mixing:
  rms(total) = 0.24656E-02    rms(broyden)= 0.24534E-02
  rms(prec ) = 0.25080E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.52031274
  -Hartree energ DENC   =    -17323.05870155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96074597
  PAW double counting   =    101785.98131968  -101782.50009125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62404571
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69268512 eV

  energy without entropy =     -941.69268512  energy(sigma->0) =     -941.69268512


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) :-0.2220762E-04  (-0.2559039E-04)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8833737 magnetization 

 Broyden mixing:
  rms(total) = 0.11419E-02    rms(broyden)= 0.11385E-02
  rms(prec ) = 0.11967E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0035
  1.0035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.52031274
  -Hartree energ DENC   =    -17323.06385346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96120289
  PAW double counting   =    101785.54339212  -101782.06225062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61928600
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69270733 eV

  energy without entropy =     -941.69270733  energy(sigma->0) =     -941.69270733


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




----------------------------------------- Iteration   13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.58: real time    0.58
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.99: real time    0.99

 eigenvalue-minimisations  :  3207
 total energy-change (2. order) : 0.2491055E-05  (-0.6593159E-06)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8833894 magnetization 

 Broyden mixing:
  rms(total) = 0.67373E-03    rms(broyden)= 0.67329E-03
  rms(prec ) = 0.70772E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6356
  1.0201  2.2511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.52031274
  -Hartree energ DENC   =    -17323.06007448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96108547
  PAW double counting   =    101785.47177723  -101781.99081331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62276748
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69270484 eV

  energy without entropy =     -941.69270484  energy(sigma->0) =     -941.69270484


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




----------------------------------------- Iteration   13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.56: real time    0.56
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.91: real time    0.92

 eigenvalue-minimisations  :  3081
 total energy-change (2. order) : 0.6327173E-06  (-0.5700868E-06)
 number of electron     864.0000044 magnetization 
 augmentation part      122.8833894 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.52031274
  -Hartree energ DENC   =    -17323.05541708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96097775
  PAW double counting   =    101785.36369977  -101781.88306044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62699194
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69270421 eV

  energy without entropy =     -941.69270421  energy(sigma->0) =     -941.69270421


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




 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 -71.2482       2 -71.6200       3 -71.5870       4 -71.3745       5 -71.8012
       6 -71.2425       7 -71.2385       8 -71.6129       9 -71.6148      10 -71.4068
      11 -71.7592      12 -71.2560      13 -71.2503      14 -71.5178      15 -71.5965
      16 -71.3725      17 -72.1055      18 -71.2429      19 -71.3316      20 -71.8105
      21 -71.3086      22 -71.2326      23 -71.6410      24 -71.4560      25 -71.3412
      26 -71.7308      27 -71.3185      28 -71.2255      29 -71.6998      30 -71.4365
      31 -71.3325      32 -71.7659      33 -71.3251      34 -71.2342      35 -71.7021
      36 -71.4529      37 -71.4640      38 -71.8100      39 -71.7830      40 -71.6059
      41 -72.0543      42 -71.5195      43 -71.4691      44 -71.7545      45 -71.7489
      46 -71.6111      47 -71.9851      48 -71.5172      49 -71.4676      50 -71.8085
      51 -71.7787      52 -71.5849      53 -72.1186      54 -71.5041      55 -71.4435
      56 -71.8544      57 -71.7151      58 -71.5587      59 -72.1343      60 -71.4887
      61 -71.4401      62 -71.8140      63 -71.7007      64 -71.5543      65 -72.0673
      66 -71.4985      67 -71.4486      68 -71.7709      69 -71.7406      70 -71.5702
      71 -72.0663      72 -71.4941      73 -70.9207      74 -71.4968      75 -71.0944
      76 -71.0753      77 -73.5107      78 -70.9752      79 -44.3426      80 -44.8941
      81 -44.6895      82 -44.4487      83 -45.2672      84 -44.3775      85 -44.3151
      86 -44.7373      87 -44.5286      88 -44.4583      89 -44.9523      90 -44.3799
      91 -44.3171      92 -44.8044      93 -44.5371      94 -44.4431      95 -45.0865
      96 -44.3694      97 -44.8628      98 -44.9201      99 -44.6441     100 -44.7151
     101 -45.0370     102 -44.5676     103 -44.7067     104 -45.0853     105 -44.8066
     106 -44.6110     107 -45.0425     108 -44.7291     109 -86.2826     110 -86.6606
     111 -86.5601     112 -86.3958     113 -86.8871     114 -86.3224     115 -86.2789
     116 -86.6590     117 -86.5652     118 -86.4110     119 -86.8267     120 -86.3325
     121 -86.2855     122 -86.6304     123 -86.5670     124 -86.4091     125 -86.9194
     126 -86.3316     127 -35.8258     128 -36.6278     129 -35.6922     130 -35.6496
     131 -36.6422     132 -35.7237     133 -36.2995
 
 
 
 E-fermi :   2.2662     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3816      2.00000
      2     -36.2312      2.00000
      3     -36.1958      2.00000
      4     -36.1577      2.00000
      5     -36.1524      2.00000
      6     -36.0925      2.00000
      7     -36.0522      2.00000
      8     -36.0084      2.00000
      9     -35.9709      2.00000
     10     -35.9283      2.00000
     11     -35.9166      2.00000
     12     -35.8648      2.00000
     13     -35.8473      2.00000
     14     -35.8472      2.00000
     15     -35.8144      2.00000
     16     -35.8093      2.00000
     17     -35.7578      2.00000
     18     -35.7282      2.00000
     19     -35.6868      2.00000
     20     -35.6633      2.00000
     21     -35.6551      2.00000
     22     -35.5822      2.00000
     23     -35.5728      2.00000
     24     -35.5672      2.00000
     25     -35.5048      2.00000
     26     -35.5018      2.00000
     27     -35.4941      2.00000
     28     -35.4655      2.00000
     29     -35.4425      2.00000
     30     -35.4396      2.00000
     31     -18.6338      2.00000
     32     -18.5918      2.00000
     33     -18.5519      2.00000
     34     -18.3986      2.00000
     35     -18.3541      2.00000
     36     -18.3030      2.00000
     37     -18.2759      2.00000
     38     -18.2568      2.00000
     39     -18.2378      2.00000
     40     -18.1967      2.00000
     41     -18.1299      2.00000
     42     -18.0800      2.00000
     43     -18.0696      2.00000
     44     -18.0687      2.00000
     45     -18.0131      2.00000
     46     -18.0059      2.00000
     47     -17.9785      2.00000
     48     -17.8969      2.00000
     49     -17.8944      2.00000
     50     -17.6757      2.00000
     51     -17.5724      2.00000
     52     -17.5233      2.00000
     53     -17.5190      2.00000
     54     -17.4738      2.00000
     55     -17.4341      2.00000
     56     -17.4170      2.00000
     57     -17.3932      2.00000
     58     -17.3568      2.00000
     59     -17.3422      2.00000
     60     -17.3213      2.00000
     61     -17.3009      2.00000
     62     -17.2884      2.00000
     63     -17.2846      2.00000
     64     -17.2605      2.00000
     65     -17.2407      2.00000
     66     -17.2276      2.00000
     67     -17.1967      2.00000
     68     -17.1788      2.00000
     69     -17.1680      2.00000
     70     -17.1592      2.00000
     71     -17.1515      2.00000
     72     -17.1405      2.00000
     73     -17.1317      2.00000
     74     -17.1278      2.00000
     75     -17.1039      2.00000
     76     -17.0963      2.00000
     77     -17.0886      2.00000
     78     -17.0738      2.00000
     79     -17.0588      2.00000
     80     -17.0546      2.00000
     81     -17.0505      2.00000
     82     -17.0360      2.00000
     83     -17.0237      2.00000
     84     -17.0058      2.00000
     85     -16.9980      2.00000
     86     -16.9880      2.00000
     87     -16.9807      2.00000
     88     -16.9693      2.00000
     89     -16.9616      2.00000
     90     -16.9584      2.00000
     91     -16.9518      2.00000
     92     -16.9470      2.00000
     93     -16.9405      2.00000
     94     -16.9228      2.00000
     95     -16.9050      2.00000
     96     -16.8993      2.00000
     97     -16.8804      2.00000
     98     -16.8746      2.00000
     99     -16.8697      2.00000
    100     -16.8577      2.00000
    101     -16.8422      2.00000
    102     -16.8388      2.00000
    103     -16.8255      2.00000
    104     -16.8234      2.00000
    105     -16.8152      2.00000
    106     -16.8062      2.00000
    107     -16.7953      2.00000
    108     -16.7838      2.00000
    109     -16.7779      2.00000
    110     -16.7576      2.00000
    111     -16.7492      2.00000
    112     -16.7380      2.00000
    113     -16.7136      2.00000
    114     -16.7105      2.00000
    115     -16.7076      2.00000
    116     -16.7042      2.00000
    117     -16.6900      2.00000
    118     -16.6879      2.00000
    119     -16.6733      2.00000
    120     -16.6614      2.00000
    121     -16.6468      2.00000
    122     -16.6341      2.00000
    123     -16.6084      2.00000
    124     -16.6047      2.00000
    125     -16.6015      2.00000
    126     -16.5865      2.00000
    127     -16.5756      2.00000
    128     -16.5725      2.00000
    129     -16.5541      2.00000
    130     -16.5527      2.00000
    131     -16.5404      2.00000
    132     -16.4952      2.00000
    133     -16.4935      2.00000
    134     -16.4645      2.00000
    135     -16.4308      2.00000
    136     -16.4298      2.00000
    137     -16.4107      2.00000
    138     -16.3621      2.00000
    139     -16.3545      2.00000
    140     -15.7608      2.00000
    141     -15.6949      2.00000
    142     -15.6826      2.00000
    143     -15.6552      2.00000
    144     -15.5650      2.00000
    145     -15.5151      2.00000
    146     -15.4679      2.00000
    147     -15.4620      2.00000
    148     -15.4469      2.00000
    149     -15.4345      2.00000
    150     -15.4018      2.00000
    151     -15.3800      2.00000
    152     -15.3547      2.00000
    153     -15.3485      2.00000
    154     -15.3446      2.00000
    155     -15.3284      2.00000
    156     -15.3244      2.00000
    157     -15.2906      2.00000
    158     -15.2644      2.00000
    159     -15.2614      2.00000
    160     -15.2311      2.00000
    161     -15.2064      2.00000
    162     -15.1932      2.00000
    163     -15.1873      2.00000
    164     -15.1805      2.00000
    165     -15.1790      2.00000
    166     -15.1664      2.00000
    167     -15.1462      2.00000
    168     -15.1355      2.00000
    169     -15.1284      2.00000
    170     -15.1211      2.00000
    171     -15.1017      2.00000
    172     -15.0977      2.00000
    173     -15.0742      2.00000
    174     -15.0700      2.00000
    175     -15.0688      2.00000
    176     -15.0150      2.00000
    177     -15.0013      2.00000
    178     -14.9996      2.00000
    179     -14.9782      2.00000
    180     -14.9715      2.00000
    181     -14.9689      2.00000
    182     -14.9409      2.00000
    183     -14.9384      2.00000
    184     -14.9338      2.00000
    185     -14.9299      2.00000
    186     -14.9027      2.00000
    187     -14.8747      2.00000
    188     -14.8694      2.00000
    189     -14.8417      2.00000
    190     -14.8383      2.00000
    191     -14.8361      2.00000
    192     -14.7738      2.00000
    193     -14.7694      2.00000
    194     -14.7550      2.00000
    195     -14.6613      2.00000
    196     -14.6307      2.00000
    197     -14.5383      2.00000
    198     -14.4686      2.00000
    199      -6.2538      2.00000
    200      -5.4955      2.00000
    201      -5.2223      2.00000
    202      -5.1785      2.00000
    203      -5.1754      2.00000
    204      -5.1084      2.00000
    205      -5.0069      2.00000
    206      -4.9863      2.00000
    207      -4.9539      2.00000
    208      -4.9117      2.00000
    209      -4.9036      2.00000
    210      -4.8250      2.00000
    211      -4.7687      2.00000
    212      -4.7566      2.00000
    213      -4.6791      2.00000
    214      -4.6719      2.00000
    215      -4.6555      2.00000
    216      -4.6021      2.00000
    217      -4.6004      2.00000
    218      -3.3806      2.00000
    219      -3.3203      2.00000
    220      -3.3074      2.00000
    221      -3.2095      2.00000
    222      -3.1575      2.00000
    223      -3.0994      2.00000
    224      -3.0816      2.00000
    225      -3.0660      2.00000
    226      -3.0549      2.00000
    227      -2.9828      2.00000
    228      -2.9665      2.00000
    229      -2.9621      2.00000
    230      -2.9310      2.00000
    231      -2.9174      2.00000
    232      -2.9081      2.00000
    233      -2.8707      2.00000
    234      -2.8582      2.00000
    235      -2.8539      2.00000
    236      -2.8310      2.00000
    237      -2.8196      2.00000
    238      -2.7985      2.00000
    239      -2.7856      2.00000
    240      -2.7723      2.00000
    241      -2.7630      2.00000
    242      -2.7457      2.00000
    243      -2.7292      2.00000
    244      -2.7072      2.00000
    245      -2.6777      2.00000
    246      -2.6628      2.00000
    247      -2.6419      2.00000
    248      -2.6401      2.00000
    249      -2.6291      2.00000
    250      -2.6101      2.00000
    251      -2.6039      2.00000
    252      -2.5875      2.00000
    253      -2.5499      2.00000
    254      -2.5380      2.00000
    255      -2.5223      2.00000
    256      -2.5125      2.00000
    257      -2.4973      2.00000
    258      -2.4809      2.00000
    259      -2.4599      2.00000
    260      -2.4544      2.00000
    261      -2.3976      2.00000
    262      -2.3855      2.00000
    263      -2.3778      2.00000
    264      -2.3569      2.00000
    265      -2.3523      2.00000
    266      -2.3386      2.00000
    267      -2.3079      2.00000
    268      -2.2959      2.00000
    269      -2.2888      2.00000
    270      -2.2066      2.00000
    271      -2.2027      2.00000
    272      -2.1981      2.00000
    273      -2.1779      2.00000
    274      -2.1739      2.00000
    275      -2.1672      2.00000
    276      -1.9474      2.00000
    277      -1.6414      2.00000
    278      -1.3353      2.00000
    279      -1.2975      2.00000
    280      -1.2530      2.00000
    281      -1.0813      2.00000
    282      -1.0645      2.00000
    283      -1.0161      2.00000
    284      -0.9741      2.00000
    285      -0.9221      2.00000
    286      -0.9114      2.00000
    287      -0.8814      2.00000
    288      -0.8657      2.00000
    289      -0.8495      2.00000
    290      -0.8260      2.00000
    291      -0.7578      2.00000
    292      -0.7535      2.00000
    293      -0.7181      2.00000
    294      -0.7132      2.00000
    295      -0.6852      2.00000
    296      -0.6550      2.00000
    297      -0.6394      2.00000
    298      -0.6246      2.00000
    299      -0.6078      2.00000
    300      -0.5898      2.00000
    301      -0.5764      2.00000
    302      -0.5631      2.00000
    303      -0.5537      2.00000
    304      -0.5363      2.00000
    305      -0.5182      2.00000
    306      -0.4997      2.00000
    307      -0.4502      2.00000
    308      -0.4365      2.00000
    309      -0.4150      2.00000
    310      -0.4111      2.00000
    311      -0.4050      2.00000
    312      -0.3926      2.00000
    313      -0.3855      2.00000
    314      -0.3790      2.00000
    315      -0.3705      2.00000
    316      -0.3574      2.00000
    317      -0.3164      2.00000
    318      -0.3095      2.00000
    319      -0.2935      2.00000
    320      -0.2845      2.00000
    321      -0.2644      2.00000
    322      -0.2580      2.00000
    323      -0.2334      2.00000
    324      -0.2295      2.00000
    325      -0.1916      2.00000
    326      -0.1835      2.00000
    327      -0.1340      2.00000
    328      -0.1300      2.00000
    329      -0.1198      2.00000
    330      -0.1132      2.00000
    331      -0.1021      2.00000
    332      -0.0976      2.00000
    333      -0.0790      2.00000
    334      -0.0684      2.00000
    335      -0.0358      2.00000
    336      -0.0088      2.00000
    337      -0.0019      2.00000
    338       0.0168      2.00000
    339       0.0655      2.00000
    340       0.0759      2.00000
    341       0.0986      2.00000
    342       0.1447      2.00000
    343       0.1501      2.00000
    344       0.1558      2.00000
    345       0.1756      2.00000
    346       0.2077      2.00000
    347       0.2210      2.00000
    348       0.2260      2.00000
    349       0.2600      2.00000
    350       0.2646      2.00000
    351       0.2696      2.00000
    352       0.2768      2.00000
    353       0.2841      2.00000
    354       0.3080      2.00000
    355       0.3613      2.00000
    356       0.3674      2.00000
    357       0.3792      2.00000
    358       0.3900      2.00000
    359       0.4003      2.00000
    360       0.4312      2.00000
    361       0.4379      2.00000
    362       0.4438      2.00000
    363       0.5077      2.00000
    364       0.5114      2.00000
    365       0.5577      2.00000
    366       0.6353      2.00000
    367       0.6380      2.00000
    368       0.7402      2.00000
    369       0.7675      2.00000
    370       0.7957      2.00000
    371       0.8708      2.00000
    372       0.8931      2.00000
    373       0.9182      2.00000
    374       0.9767      2.00000
    375       0.9912      2.00000
    376       1.0020      2.00000
    377       1.0200      2.00000
    378       1.0296      2.00000
    379       1.0586      2.00000
    380       1.0638      2.00000
    381       1.0890      2.00000
    382       1.1051      2.00000
    383       1.1300      2.00000
    384       1.1537      2.00000
    385       1.1654      2.00000
    386       1.1716      2.00000
    387       1.1929      2.00000
    388       1.2004      2.00000
    389       1.2132      2.00000
    390       1.2305      2.00000
    391       1.2539      2.00000
    392       1.2720      2.00000
    393       1.2831      2.00000
    394       1.2951      2.00000
    395       1.3094      2.00000
    396       1.3188      2.00000
    397       1.3394      2.00000
    398       1.3592      2.00000
    399       1.3987      2.00000
    400       1.4181      2.00000
    401       1.4272      2.00000
    402       1.4443      2.00000
    403       1.4483      2.00000
    404       1.4673      2.00000
    405       1.4731      2.00000
    406       1.4762      2.00000
    407       1.4979      2.00000
    408       1.5121      2.00000
    409       1.5233      2.00000
    410       1.5596      2.00000
    411       1.5678      2.00000
    412       1.5748      2.00000
    413       1.6001      2.00000
    414       1.6098      2.00000
    415       1.6317      2.00000
    416       1.6413      2.00000
    417       1.6579      2.00000
    418       1.6879      2.00000
    419       1.7036      2.00000
    420       1.7267      2.00000
    421       1.7314      2.00000
    422       1.7622      2.00000
    423       1.7665      2.00000
    424       1.8210      2.00000
    425       1.8272      2.00000
    426       1.8495      2.00000
    427       1.9008      2.00000
    428       1.9016      2.00000
    429       1.9232      2.00000
    430       1.9769      2.00000
    431       1.9821      2.00000
    432       1.9960      2.00000
    433       7.0141      0.00000
    434       7.6781      0.00000
    435       7.7304      0.00000
    436       8.1120      0.00000
    437       8.1597      0.00000
    438       8.2575      0.00000
    439       8.3651      0.00000
    440       8.4172      0.00000
    441       8.4456      0.00000
    442       8.4881      0.00000
    443       8.5116      0.00000
    444       8.5333      0.00000
    445       8.5694      0.00000
    446       8.5885      0.00000
    447       8.6065      0.00000
    448       8.6322      0.00000
    449       8.6998      0.00000
    450       8.7025      0.00000
    451       8.7364      0.00000
    452       8.7539      0.00000
    453       8.7686      0.00000
    454       8.7958      0.00000
    455       8.8351      0.00000
    456       8.8495      0.00000
    457       8.8789      0.00000
    458       8.8914      0.00000
    459       8.9141      0.00000
    460       8.9285      0.00000
    461       8.9337      0.00000
    462       8.9389      0.00000
    463       8.9635      0.00000
    464       8.9720      0.00000
    465       8.9875      0.00000
    466       8.9949      0.00000
    467       9.0309      0.00000
    468       9.0535      0.00000
    469       9.0765      0.00000
    470       9.1075      0.00000
    471       9.1338      0.00000
    472       9.1800      0.00000
    473       9.1897      0.00000
    474       9.2106      0.00000
    475       9.2196      0.00000
    476       9.2331      0.00000
    477       9.2346      0.00000
    478       9.2625      0.00000
    479       9.2678      0.00000
    480       9.2924      0.00000
    481       9.2973      0.00000
    482       9.3012      0.00000
    483       9.3137      0.00000
    484       9.3269      0.00000
    485       9.3551      0.00000
    486       9.3845      0.00000
    487       9.3927      0.00000
    488       9.4125      0.00000
    489       9.4343      0.00000
    490       9.4439      0.00000
    491       9.4625      0.00000
    492       9.4681      0.00000
    493       9.4803      0.00000
    494       9.4887      0.00000
    495       9.5052      0.00000
    496       9.5185      0.00000
    497       9.5271      0.00000
    498       9.5528      0.00000
    499       9.5615      0.00000
    500       9.5935      0.00000
    501       9.6091      0.00000
    502       9.6179      0.00000
    503       9.6273      0.00000
    504       9.6420      0.00000
    505       9.6525      0.00000
    506       9.6657      0.00000
    507       9.6773      0.00000
    508       9.6838      0.00000
    509       9.6867      0.00000
    510       9.7137      0.00000
    511       9.7248      0.00000
    512       9.7349      0.00000
    513       9.7589      0.00000
    514       9.7639      0.00000
    515       9.7825      0.00000
    516       9.7982      0.00000
    517       9.8079      0.00000
    518       9.8151      0.00000
    519       9.8325      0.00000
    520       9.8489      0.00000
    521       9.8611      0.00000
    522       9.8835      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3816      2.00000
      2     -36.2312      2.00000
      3     -36.1958      2.00000
      4     -36.1577      2.00000
      5     -36.1524      2.00000
      6     -36.0925      2.00000
      7     -36.0522      2.00000
      8     -36.0084      2.00000
      9     -35.9709      2.00000
     10     -35.9283      2.00000
     11     -35.9166      2.00000
     12     -35.8648      2.00000
     13     -35.8473      2.00000
     14     -35.8472      2.00000
     15     -35.8144      2.00000
     16     -35.8093      2.00000
     17     -35.7578      2.00000
     18     -35.7282      2.00000
     19     -35.6868      2.00000
     20     -35.6633      2.00000
     21     -35.6551      2.00000
     22     -35.5822      2.00000
     23     -35.5728      2.00000
     24     -35.5672      2.00000
     25     -35.5048      2.00000
     26     -35.5018      2.00000
     27     -35.4941      2.00000
     28     -35.4655      2.00000
     29     -35.4425      2.00000
     30     -35.4396      2.00000
     31     -18.6644      2.00000
     32     -18.6188      2.00000
     33     -18.5087      2.00000
     34     -18.4240      2.00000
     35     -18.3426      2.00000
     36     -18.3307      2.00000
     37     -18.2671      2.00000
     38     -18.2491      2.00000
     39     -18.2078      2.00000
     40     -18.1564      2.00000
     41     -18.1314      2.00000
     42     -18.0853      2.00000
     43     -18.0831      2.00000
     44     -18.0503      2.00000
     45     -18.0239      2.00000
     46     -18.0097      2.00000
     47     -17.9759      2.00000
     48     -17.9192      2.00000
     49     -17.8646      2.00000
     50     -17.6363      2.00000
     51     -17.6040      2.00000
     52     -17.5097      2.00000
     53     -17.4976      2.00000
     54     -17.4699      2.00000
     55     -17.4505      2.00000
     56     -17.4356      2.00000
     57     -17.3834      2.00000
     58     -17.3614      2.00000
     59     -17.3341      2.00000
     60     -17.3168      2.00000
     61     -17.3043      2.00000
     62     -17.2815      2.00000
     63     -17.2678      2.00000
     64     -17.2566      2.00000
     65     -17.2279      2.00000
     66     -17.2201      2.00000
     67     -17.2045      2.00000
     68     -17.2003      2.00000
     69     -17.1800      2.00000
     70     -17.1644      2.00000
     71     -17.1545      2.00000
     72     -17.1383      2.00000
     73     -17.1337      2.00000
     74     -17.1260      2.00000
     75     -17.1148      2.00000
     76     -17.1082      2.00000
     77     -17.0949      2.00000
     78     -17.0784      2.00000
     79     -17.0671      2.00000
     80     -17.0598      2.00000
     81     -17.0536      2.00000
     82     -17.0305      2.00000
     83     -17.0244      2.00000
     84     -17.0202      2.00000
     85     -17.0046      2.00000
     86     -16.9894      2.00000
     87     -16.9814      2.00000
     88     -16.9758      2.00000
     89     -16.9658      2.00000
     90     -16.9621      2.00000
     91     -16.9519      2.00000
     92     -16.9416      2.00000
     93     -16.9367      2.00000
     94     -16.9247      2.00000
     95     -16.9083      2.00000
     96     -16.8992      2.00000
     97     -16.8876      2.00000
     98     -16.8746      2.00000
     99     -16.8588      2.00000
    100     -16.8442      2.00000
    101     -16.8402      2.00000
    102     -16.8354      2.00000
    103     -16.8305      2.00000
    104     -16.8214      2.00000
    105     -16.8196      2.00000
    106     -16.8071      2.00000
    107     -16.7946      2.00000
    108     -16.7769      2.00000
    109     -16.7697      2.00000
    110     -16.7623      2.00000
    111     -16.7491      2.00000
    112     -16.7393      2.00000
    113     -16.7309      2.00000
    114     -16.7220      2.00000
    115     -16.7149      2.00000
    116     -16.7111      2.00000
    117     -16.7010      2.00000
    118     -16.6791      2.00000
    119     -16.6667      2.00000
    120     -16.6534      2.00000
    121     -16.6321      2.00000
    122     -16.6257      2.00000
    123     -16.6081      2.00000
    124     -16.6027      2.00000
    125     -16.5996      2.00000
    126     -16.5858      2.00000
    127     -16.5827      2.00000
    128     -16.5698      2.00000
    129     -16.5583      2.00000
    130     -16.5506      2.00000
    131     -16.5378      2.00000
    132     -16.5094      2.00000
    133     -16.4842      2.00000
    134     -16.4678      2.00000
    135     -16.4422      2.00000
    136     -16.4146      2.00000
    137     -16.3975      2.00000
    138     -16.3761      2.00000
    139     -16.3562      2.00000
    140     -15.7536      2.00000
    141     -15.7113      2.00000
    142     -15.6875      2.00000
    143     -15.6127      2.00000
    144     -15.5533      2.00000
    145     -15.5116      2.00000
    146     -15.4937      2.00000
    147     -15.4824      2.00000
    148     -15.4496      2.00000
    149     -15.4154      2.00000
    150     -15.4072      2.00000
    151     -15.3791      2.00000
    152     -15.3719      2.00000
    153     -15.3605      2.00000
    154     -15.3391      2.00000
    155     -15.3239      2.00000
    156     -15.3098      2.00000
    157     -15.2920      2.00000
    158     -15.2656      2.00000
    159     -15.2536      2.00000
    160     -15.2313      2.00000
    161     -15.2220      2.00000
    162     -15.2075      2.00000
    163     -15.1970      2.00000
    164     -15.1905      2.00000
    165     -15.1794      2.00000
    166     -15.1548      2.00000
    167     -15.1529      2.00000
    168     -15.1450      2.00000
    169     -15.1279      2.00000
    170     -15.1188      2.00000
    171     -15.0935      2.00000
    172     -15.0796      2.00000
    173     -15.0671      2.00000
    174     -15.0618      2.00000
    175     -15.0573      2.00000
    176     -15.0481      2.00000
    177     -15.0223      2.00000
    178     -15.0122      2.00000
    179     -15.0043      2.00000
    180     -14.9784      2.00000
    181     -14.9611      2.00000
    182     -14.9523      2.00000
    183     -14.9369      2.00000
    184     -14.9238      2.00000
    185     -14.9010      2.00000
    186     -14.8960      2.00000
    187     -14.8759      2.00000
    188     -14.8633      2.00000
    189     -14.8439      2.00000
    190     -14.8370      2.00000
    191     -14.8029      2.00000
    192     -14.7829      2.00000
    193     -14.7670      2.00000
    194     -14.7450      2.00000
    195     -14.6473      2.00000
    196     -14.6205      2.00000
    197     -14.5275      2.00000
    198     -14.4727      2.00000
    199      -6.2627      2.00000
    200      -5.3860      2.00000
    201      -5.2872      2.00000
    202      -5.2030      2.00000
    203      -5.1210      2.00000
    204      -5.0529      2.00000
    205      -5.0221      2.00000
    206      -4.9906      2.00000
    207      -4.9526      2.00000
    208      -4.9206      2.00000
    209      -4.9022      2.00000
    210      -4.8189      2.00000
    211      -4.8013      2.00000
    212      -4.7748      2.00000
    213      -4.7127      2.00000
    214      -4.6848      2.00000
    215      -4.6670      2.00000
    216      -4.6129      2.00000
    217      -4.5459      2.00000
    218      -3.5886      2.00000
    219      -3.4210      2.00000
    220      -3.3495      2.00000
    221      -3.2697      2.00000
    222      -3.1557      2.00000
    223      -3.1389      2.00000
    224      -3.1218      2.00000
    225      -3.1085      2.00000
    226      -3.0783      2.00000
    227      -3.0336      2.00000
    228      -3.0120      2.00000
    229      -2.9774      2.00000
    230      -2.9734      2.00000
    231      -2.9519      2.00000
    232      -2.9254      2.00000
    233      -2.9098      2.00000
    234      -2.8780      2.00000
    235      -2.8466      2.00000
    236      -2.8389      2.00000
    237      -2.8109      2.00000
    238      -2.7935      2.00000
    239      -2.7668      2.00000
    240      -2.7576      2.00000
    241      -2.7458      2.00000
    242      -2.7401      2.00000
    243      -2.7188      2.00000
    244      -2.7070      2.00000
    245      -2.6796      2.00000
    246      -2.6742      2.00000
    247      -2.6503      2.00000
    248      -2.6218      2.00000
    249      -2.6076      2.00000
    250      -2.6023      2.00000
    251      -2.5816      2.00000
    252      -2.5645      2.00000
    253      -2.5431      2.00000
    254      -2.5273      2.00000
    255      -2.5125      2.00000
    256      -2.5092      2.00000
    257      -2.4969      2.00000
    258      -2.4605      2.00000
    259      -2.4496      2.00000
    260      -2.4047      2.00000
    261      -2.3904      2.00000
    262      -2.3820      2.00000
    263      -2.3620      2.00000
    264      -2.3393      2.00000
    265      -2.3289      2.00000
    266      -2.2894      2.00000
    267      -2.2676      2.00000
    268      -2.2382      2.00000
    269      -2.2248      2.00000
    270      -2.2198      2.00000
    271      -2.1794      2.00000
    272      -2.1461      2.00000
    273      -2.1262      2.00000
    274      -2.0965      2.00000
    275      -2.0638      2.00000
    276      -1.9474      2.00000
    277      -1.6350      2.00000
    278      -1.3444      2.00000
    279      -1.2012      2.00000
    280      -1.0849      2.00000
    281      -1.0775      2.00000
    282      -1.0116      2.00000
    283      -0.9787      2.00000
    284      -0.9560      2.00000
    285      -0.9260      2.00000
    286      -0.8684      2.00000
    287      -0.8259      2.00000
    288      -0.8162      2.00000
    289      -0.8094      2.00000
    290      -0.7748      2.00000
    291      -0.7702      2.00000
    292      -0.7411      2.00000
    293      -0.7186      2.00000
    294      -0.7146      2.00000
    295      -0.6772      2.00000
    296      -0.6686      2.00000
    297      -0.6584      2.00000
    298      -0.6367      2.00000
    299      -0.6175      2.00000
    300      -0.6051      2.00000
    301      -0.5913      2.00000
    302      -0.5707      2.00000
    303      -0.5533      2.00000
    304      -0.5344      2.00000
    305      -0.5177      2.00000
    306      -0.4876      2.00000
    307      -0.4791      2.00000
    308      -0.4548      2.00000
    309      -0.4471      2.00000
    310      -0.4255      2.00000
    311      -0.3925      2.00000
    312      -0.3920      2.00000
    313      -0.3705      2.00000
    314      -0.3662      2.00000
    315      -0.3554      2.00000
    316      -0.3265      2.00000
    317      -0.3176      2.00000
    318      -0.3124      2.00000
    319      -0.3016      2.00000
    320      -0.2926      2.00000
    321      -0.2637      2.00000
    322      -0.2396      2.00000
    323      -0.2351      2.00000
    324      -0.2281      2.00000
    325      -0.2177      2.00000
    326      -0.2066      2.00000
    327      -0.1806      2.00000
    328      -0.1606      2.00000
    329      -0.1559      2.00000
    330      -0.1320      2.00000
    331      -0.1260      2.00000
    332      -0.1112      2.00000
    333      -0.0764      2.00000
    334      -0.0623      2.00000
    335      -0.0522      2.00000
    336      -0.0150      2.00000
    337      -0.0002      2.00000
    338       0.0079      2.00000
    339       0.0350      2.00000
    340       0.0385      2.00000
    341       0.0540      2.00000
    342       0.0816      2.00000
    343       0.0884      2.00000
    344       0.1163      2.00000
    345       0.1509      2.00000
    346       0.1591      2.00000
    347       0.1954      2.00000
    348       0.2097      2.00000
    349       0.2147      2.00000
    350       0.2318      2.00000
    351       0.2480      2.00000
    352       0.2765      2.00000
    353       0.2937      2.00000
    354       0.3234      2.00000
    355       0.3292      2.00000
    356       0.3713      2.00000
    357       0.4058      2.00000
    358       0.4142      2.00000
    359       0.4469      2.00000
    360       0.4631      2.00000
    361       0.4777      2.00000
    362       0.5164      2.00000
    363       0.5374      2.00000
    364       0.5679      2.00000
    365       0.6264      2.00000
    366       0.6715      2.00000
    367       0.6915      2.00000
    368       0.7046      2.00000
    369       0.7097      2.00000
    370       0.7449      2.00000
    371       0.8250      2.00000
    372       0.8767      2.00000
    373       0.9143      2.00000
    374       0.9499      2.00000
    375       0.9761      2.00000
    376       0.9878      2.00000
    377       1.0454      2.00000
    378       1.0592      2.00000
    379       1.0743      2.00000
    380       1.0893      2.00000
    381       1.1053      2.00000
    382       1.1204      2.00000
    383       1.1328      2.00000
    384       1.1646      2.00000
    385       1.1957      2.00000
    386       1.2112      2.00000
    387       1.2207      2.00000
    388       1.2383      2.00000
    389       1.2444      2.00000
    390       1.2605      2.00000
    391       1.2678      2.00000
    392       1.2800      2.00000
    393       1.2953      2.00000
    394       1.3128      2.00000
    395       1.3224      2.00000
    396       1.3293      2.00000
    397       1.3508      2.00000
    398       1.3697      2.00000
    399       1.3956      2.00000
    400       1.4027      2.00000
    401       1.4063      2.00000
    402       1.4249      2.00000
    403       1.4452      2.00000
    404       1.4515      2.00000
    405       1.4607      2.00000
    406       1.4657      2.00000
    407       1.4856      2.00000
    408       1.5004      2.00000
    409       1.5088      2.00000
    410       1.5152      2.00000
    411       1.5582      2.00000
    412       1.5620      2.00000
    413       1.5848      2.00000
    414       1.5891      2.00000
    415       1.6023      2.00000
    416       1.6139      2.00000
    417       1.6272      2.00000
    418       1.6475      2.00000
    419       1.6783      2.00000
    420       1.7116      2.00000
    421       1.7217      2.00000
    422       1.7388      2.00000
    423       1.7487      2.00000
    424       1.7630      2.00000
    425       1.7735      2.00000
    426       1.7993      2.00000
    427       1.8291      2.00000
    428       1.8803      2.00000
    429       1.9234      2.00000
    430       1.9381      2.00000
    431       1.9927      2.00000
    432       2.0307      2.00000
    433       7.5943      0.00000
    434       7.9538      0.00000
    435       8.0522      0.00000
    436       8.1006      0.00000
    437       8.1759      0.00000
    438       8.2046      0.00000
    439       8.2829      0.00000
    440       8.3907      0.00000
    441       8.3943      0.00000
    442       8.4505      0.00000
    443       8.4779      0.00000
    444       8.4978      0.00000
    445       8.5530      0.00000
    446       8.5986      0.00000
    447       8.6128      0.00000
    448       8.6409      0.00000
    449       8.6524      0.00000
    450       8.6741      0.00000
    451       8.6926      0.00000
    452       8.7488      0.00000
    453       8.7731      0.00000
    454       8.8060      0.00000
    455       8.8103      0.00000
    456       8.8198      0.00000
    457       8.8484      0.00000
    458       8.8706      0.00000
    459       8.8907      0.00000
    460       8.9109      0.00000
    461       8.9233      0.00000
    462       8.9678      0.00000
    463       8.9880      0.00000
    464       8.9978      0.00000
    465       9.0184      0.00000
    466       9.0522      0.00000
    467       9.0787      0.00000
    468       9.0910      0.00000
    469       9.1121      0.00000
    470       9.1224      0.00000
    471       9.1502      0.00000
    472       9.1591      0.00000
    473       9.1652      0.00000
    474       9.1717      0.00000
    475       9.2021      0.00000
    476       9.2147      0.00000
    477       9.2425      0.00000
    478       9.2499      0.00000
    479       9.2595      0.00000
    480       9.2846      0.00000
    481       9.2890      0.00000
    482       9.2964      0.00000
    483       9.3058      0.00000
    484       9.3282      0.00000
    485       9.3494      0.00000
    486       9.3590      0.00000
    487       9.3686      0.00000
    488       9.3857      0.00000
    489       9.3958      0.00000
    490       9.4106      0.00000
    491       9.4295      0.00000
    492       9.4383      0.00000
    493       9.4533      0.00000
    494       9.4711      0.00000
    495       9.4970      0.00000
    496       9.5058      0.00000
    497       9.5236      0.00000
    498       9.5376      0.00000
    499       9.5401      0.00000
    500       9.5666      0.00000
    501       9.5773      0.00000
    502       9.5837      0.00000
    503       9.5941      0.00000
    504       9.5980      0.00000
    505       9.6196      0.00000
    506       9.6309      0.00000
    507       9.6496      0.00000
    508       9.6580      0.00000
    509       9.6725      0.00000
    510       9.6777      0.00000
    511       9.6857      0.00000
    512       9.7037      0.00000
    513       9.7099      0.00000
    514       9.7294      0.00000
    515       9.7567      0.00000
    516       9.7631      0.00000
    517       9.7936      0.00000
    518       9.8098      0.00000
    519       9.8254      0.00000
    520       9.8347      0.00000
    521       9.8528      0.00000
    522       9.8729      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3816      2.00000
      2     -36.2312      2.00000
      3     -36.1958      2.00000
      4     -36.1577      2.00000
      5     -36.1524      2.00000
      6     -36.0925      2.00000
      7     -36.0522      2.00000
      8     -36.0084      2.00000
      9     -35.9709      2.00000
     10     -35.9283      2.00000
     11     -35.9166      2.00000
     12     -35.8648      2.00000
     13     -35.8473      2.00000
     14     -35.8472      2.00000
     15     -35.8144      2.00000
     16     -35.8093      2.00000
     17     -35.7578      2.00000
     18     -35.7282      2.00000
     19     -35.6868      2.00000
     20     -35.6633      2.00000
     21     -35.6551      2.00000
     22     -35.5822      2.00000
     23     -35.5728      2.00000
     24     -35.5672      2.00000
     25     -35.5048      2.00000
     26     -35.5018      2.00000
     27     -35.4941      2.00000
     28     -35.4655      2.00000
     29     -35.4425      2.00000
     30     -35.4396      2.00000
     31     -18.6741      2.00000
     32     -18.5716      2.00000
     33     -18.5482      2.00000
     34     -18.4126      2.00000
     35     -18.3637      2.00000
     36     -18.3267      2.00000
     37     -18.2624      2.00000
     38     -18.2523      2.00000
     39     -18.2052      2.00000
     40     -18.1581      2.00000
     41     -18.1398      2.00000
     42     -18.0873      2.00000
     43     -18.0750      2.00000
     44     -18.0507      2.00000
     45     -18.0242      2.00000
     46     -18.0049      2.00000
     47     -17.9767      2.00000
     48     -17.9260      2.00000
     49     -17.8638      2.00000
     50     -17.6147      2.00000
     51     -17.5850      2.00000
     52     -17.5285      2.00000
     53     -17.5070      2.00000
     54     -17.4497      2.00000
     55     -17.4320      2.00000
     56     -17.4117      2.00000
     57     -17.4099      2.00000
     58     -17.3636      2.00000
     59     -17.3563      2.00000
     60     -17.3304      2.00000
     61     -17.3154      2.00000
     62     -17.2940      2.00000
     63     -17.2662      2.00000
     64     -17.2477      2.00000
     65     -17.2317      2.00000
     66     -17.2157      2.00000
     67     -17.2040      2.00000
     68     -17.2036      2.00000
     69     -17.1951      2.00000
     70     -17.1655      2.00000
     71     -17.1444      2.00000
     72     -17.1384      2.00000
     73     -17.1295      2.00000
     74     -17.1190      2.00000
     75     -17.1115      2.00000
     76     -17.1041      2.00000
     77     -17.0874      2.00000
     78     -17.0785      2.00000
     79     -17.0696      2.00000
     80     -17.0654      2.00000
     81     -17.0433      2.00000
     82     -17.0345      2.00000
     83     -17.0273      2.00000
     84     -17.0171      2.00000
     85     -17.0004      2.00000
     86     -16.9995      2.00000
     87     -16.9896      2.00000
     88     -16.9787      2.00000
     89     -16.9658      2.00000
     90     -16.9596      2.00000
     91     -16.9486      2.00000
     92     -16.9415      2.00000
     93     -16.9349      2.00000
     94     -16.9235      2.00000
     95     -16.9099      2.00000
     96     -16.8930      2.00000
     97     -16.8880      2.00000
     98     -16.8844      2.00000
     99     -16.8705      2.00000
    100     -16.8507      2.00000
    101     -16.8398      2.00000
    102     -16.8325      2.00000
    103     -16.8291      2.00000
    104     -16.8227      2.00000
    105     -16.8143      2.00000
    106     -16.8042      2.00000
    107     -16.7973      2.00000
    108     -16.7694      2.00000
    109     -16.7670      2.00000
    110     -16.7523      2.00000
    111     -16.7464      2.00000
    112     -16.7411      2.00000
    113     -16.7290      2.00000
    114     -16.7185      2.00000
    115     -16.7109      2.00000
    116     -16.7063      2.00000
    117     -16.7021      2.00000
    118     -16.6938      2.00000
    119     -16.6731      2.00000
    120     -16.6511      2.00000
    121     -16.6376      2.00000
    122     -16.6246      2.00000
    123     -16.6128      2.00000
    124     -16.6006      2.00000
    125     -16.5950      2.00000
    126     -16.5894      2.00000
    127     -16.5820      2.00000
    128     -16.5652      2.00000
    129     -16.5541      2.00000
    130     -16.5515      2.00000
    131     -16.5361      2.00000
    132     -16.5096      2.00000
    133     -16.4876      2.00000
    134     -16.4652      2.00000
    135     -16.4406      2.00000
    136     -16.4094      2.00000
    137     -16.3985      2.00000
    138     -16.3823      2.00000
    139     -16.3519      2.00000
    140     -15.7411      2.00000
    141     -15.6950      2.00000
    142     -15.6821      2.00000
    143     -15.6271      2.00000
    144     -15.5617      2.00000
    145     -15.5072      2.00000
    146     -15.5009      2.00000
    147     -15.4874      2.00000
    148     -15.4401      2.00000
    149     -15.4296      2.00000
    150     -15.4242      2.00000
    151     -15.3865      2.00000
    152     -15.3645      2.00000
    153     -15.3498      2.00000
    154     -15.3479      2.00000
    155     -15.3313      2.00000
    156     -15.3062      2.00000
    157     -15.2888      2.00000
    158     -15.2723      2.00000
    159     -15.2558      2.00000
    160     -15.2231      2.00000
    161     -15.2132      2.00000
    162     -15.2070      2.00000
    163     -15.1943      2.00000
    164     -15.1861      2.00000
    165     -15.1857      2.00000
    166     -15.1629      2.00000
    167     -15.1512      2.00000
    168     -15.1445      2.00000
    169     -15.1214      2.00000
    170     -15.1141      2.00000
    171     -15.1007      2.00000
    172     -15.0839      2.00000
    173     -15.0619      2.00000
    174     -15.0594      2.00000
    175     -15.0549      2.00000
    176     -15.0537      2.00000
    177     -15.0156      2.00000
    178     -15.0120      2.00000
    179     -15.0033      2.00000
    180     -14.9769      2.00000
    181     -14.9626      2.00000
    182     -14.9487      2.00000
    183     -14.9392      2.00000
    184     -14.9191      2.00000
    185     -14.9026      2.00000
    186     -14.8996      2.00000
    187     -14.8792      2.00000
    188     -14.8600      2.00000
    189     -14.8465      2.00000
    190     -14.8388      2.00000
    191     -14.8019      2.00000
    192     -14.7797      2.00000
    193     -14.7700      2.00000
    194     -14.7434      2.00000
    195     -14.6476      2.00000
    196     -14.6208      2.00000
    197     -14.5277      2.00000
    198     -14.4727      2.00000
    199      -6.2603      2.00000
    200      -5.3777      2.00000
    201      -5.2815      2.00000
    202      -5.2280      2.00000
    203      -5.1227      2.00000
    204      -5.0497      2.00000
    205      -5.0110      2.00000
    206      -4.9892      2.00000
    207      -4.9514      2.00000
    208      -4.9240      2.00000
    209      -4.9049      2.00000
    210      -4.8141      2.00000
    211      -4.8014      2.00000
    212      -4.7737      2.00000
    213      -4.7066      2.00000
    214      -4.6872      2.00000
    215      -4.6690      2.00000
    216      -4.6158      2.00000
    217      -4.5472      2.00000
    218      -3.5705      2.00000
    219      -3.3945      2.00000
    220      -3.2886      2.00000
    221      -3.2877      2.00000
    222      -3.1662      2.00000
    223      -3.1517      2.00000
    224      -3.1469      2.00000
    225      -3.1203      2.00000
    226      -3.0784      2.00000
    227      -3.0383      2.00000
    228      -3.0137      2.00000
    229      -2.9771      2.00000
    230      -2.9732      2.00000
    231      -2.9651      2.00000
    232      -2.9619      2.00000
    233      -2.9216      2.00000
    234      -2.8922      2.00000
    235      -2.8805      2.00000
    236      -2.8267      2.00000
    237      -2.8061      2.00000
    238      -2.7982      2.00000
    239      -2.7682      2.00000
    240      -2.7539      2.00000
    241      -2.7409      2.00000
    242      -2.7213      2.00000
    243      -2.7152      2.00000
    244      -2.7082      2.00000
    245      -2.6881      2.00000
    246      -2.6828      2.00000
    247      -2.6622      2.00000
    248      -2.6393      2.00000
    249      -2.6245      2.00000
    250      -2.5984      2.00000
    251      -2.5803      2.00000
    252      -2.5527      2.00000
    253      -2.5351      2.00000
    254      -2.5315      2.00000
    255      -2.5056      2.00000
    256      -2.4927      2.00000
    257      -2.4842      2.00000
    258      -2.4563      2.00000
    259      -2.4248      2.00000
    260      -2.4109      2.00000
    261      -2.3925      2.00000
    262      -2.3841      2.00000
    263      -2.3643      2.00000
    264      -2.3350      2.00000
    265      -2.2990      2.00000
    266      -2.2924      2.00000
    267      -2.2823      2.00000
    268      -2.2334      2.00000
    269      -2.2228      2.00000
    270      -2.2152      2.00000
    271      -2.1744      2.00000
    272      -2.1455      2.00000
    273      -2.1236      2.00000
    274      -2.0985      2.00000
    275      -2.0641      2.00000
    276      -1.9476      2.00000
    277      -1.6351      2.00000
    278      -1.2828      2.00000
    279      -1.1974      2.00000
    280      -1.1171      2.00000
    281      -1.0861      2.00000
    282      -1.0296      2.00000
    283      -0.9624      2.00000
    284      -0.9523      2.00000
    285      -0.9336      2.00000
    286      -0.8709      2.00000
    287      -0.8492      2.00000
    288      -0.8173      2.00000
    289      -0.8099      2.00000
    290      -0.7870      2.00000
    291      -0.7580      2.00000
    292      -0.7357      2.00000
    293      -0.7255      2.00000
    294      -0.7122      2.00000
    295      -0.6923      2.00000
    296      -0.6827      2.00000
    297      -0.6488      2.00000
    298      -0.6246      2.00000
    299      -0.6173      2.00000
    300      -0.6071      2.00000
    301      -0.5755      2.00000
    302      -0.5727      2.00000
    303      -0.5549      2.00000
    304      -0.5342      2.00000
    305      -0.5298      2.00000
    306      -0.4873      2.00000
    307      -0.4693      2.00000
    308      -0.4645      2.00000
    309      -0.4567      2.00000
    310      -0.4282      2.00000
    311      -0.4056      2.00000
    312      -0.4006      2.00000
    313      -0.3696      2.00000
    314      -0.3646      2.00000
    315      -0.3509      2.00000
    316      -0.3327      2.00000
    317      -0.3195      2.00000
    318      -0.3108      2.00000
    319      -0.2968      2.00000
    320      -0.2787      2.00000
    321      -0.2754      2.00000
    322      -0.2450      2.00000
    323      -0.2397      2.00000
    324      -0.2356      2.00000
    325      -0.2185      2.00000
    326      -0.2048      2.00000
    327      -0.1731      2.00000
    328      -0.1559      2.00000
    329      -0.1386      2.00000
    330      -0.1352      2.00000
    331      -0.1325      2.00000
    332      -0.1200      2.00000
    333      -0.0763      2.00000
    334      -0.0598      2.00000
    335      -0.0384      2.00000
    336      -0.0192      2.00000
    337      -0.0033      2.00000
    338       0.0027      2.00000
    339       0.0263      2.00000
    340       0.0438      2.00000
    341       0.0570      2.00000
    342       0.0744      2.00000
    343       0.0852      2.00000
    344       0.1287      2.00000
    345       0.1562      2.00000
    346       0.1750      2.00000
    347       0.1830      2.00000
    348       0.2058      2.00000
    349       0.2217      2.00000
    350       0.2385      2.00000
    351       0.2540      2.00000
    352       0.2717      2.00000
    353       0.3027      2.00000
    354       0.3246      2.00000
    355       0.3314      2.00000
    356       0.3686      2.00000
    357       0.3935      2.00000
    358       0.4163      2.00000
    359       0.4405      2.00000
    360       0.4653      2.00000
    361       0.4853      2.00000
    362       0.5097      2.00000
    363       0.5340      2.00000
    364       0.5640      2.00000
    365       0.6286      2.00000
    366       0.6758      2.00000
    367       0.6872      2.00000
    368       0.7089      2.00000
    369       0.7150      2.00000
    370       0.7658      2.00000
    371       0.8285      2.00000
    372       0.8604      2.00000
    373       0.9176      2.00000
    374       0.9624      2.00000
    375       0.9822      2.00000
    376       1.0166      2.00000
    377       1.0317      2.00000
    378       1.0531      2.00000
    379       1.0761      2.00000
    380       1.0803      2.00000
    381       1.1092      2.00000
    382       1.1173      2.00000
    383       1.1403      2.00000
    384       1.1637      2.00000
    385       1.1833      2.00000
    386       1.2037      2.00000
    387       1.2187      2.00000
    388       1.2303      2.00000
    389       1.2545      2.00000
    390       1.2619      2.00000
    391       1.2731      2.00000
    392       1.2855      2.00000
    393       1.2939      2.00000
    394       1.3179      2.00000
    395       1.3298      2.00000
    396       1.3402      2.00000
    397       1.3561      2.00000
    398       1.3826      2.00000
    399       1.3983      2.00000
    400       1.4027      2.00000
    401       1.4101      2.00000
    402       1.4193      2.00000
    403       1.4284      2.00000
    404       1.4462      2.00000
    405       1.4651      2.00000
    406       1.4729      2.00000
    407       1.4820      2.00000
    408       1.4889      2.00000
    409       1.4967      2.00000
    410       1.5070      2.00000
    411       1.5492      2.00000
    412       1.5571      2.00000
    413       1.5784      2.00000
    414       1.5873      2.00000
    415       1.5983      2.00000
    416       1.6196      2.00000
    417       1.6278      2.00000
    418       1.6684      2.00000
    419       1.6800      2.00000
    420       1.7158      2.00000
    421       1.7241      2.00000
    422       1.7300      2.00000
    423       1.7464      2.00000
    424       1.7621      2.00000
    425       1.7779      2.00000
    426       1.8011      2.00000
    427       1.8293      2.00000
    428       1.8823      2.00000
    429       1.9181      2.00000
    430       1.9401      2.00000
    431       1.9951      2.00000
    432       2.0312      2.00000
    433       7.6208      0.00000
    434       7.9478      0.00000
    435       8.0719      0.00000
    436       8.1135      0.00000
    437       8.1296      0.00000
    438       8.1848      0.00000
    439       8.3068      0.00000
    440       8.3889      0.00000
    441       8.4032      0.00000
    442       8.4311      0.00000
    443       8.4594      0.00000
    444       8.4799      0.00000
    445       8.5234      0.00000
    446       8.5802      0.00000
    447       8.6151      0.00000
    448       8.6203      0.00000
    449       8.6466      0.00000
    450       8.7079      0.00000
    451       8.7373      0.00000
    452       8.7679      0.00000
    453       8.7901      0.00000
    454       8.7950      0.00000
    455       8.8191      0.00000
    456       8.8299      0.00000
    457       8.8506      0.00000
    458       8.9025      0.00000
    459       8.9124      0.00000
    460       8.9174      0.00000
    461       8.9460      0.00000
    462       8.9561      0.00000
    463       8.9715      0.00000
    464       8.9954      0.00000
    465       9.0294      0.00000
    466       9.0426      0.00000
    467       9.0689      0.00000
    468       9.0791      0.00000
    469       9.1044      0.00000
    470       9.1230      0.00000
    471       9.1296      0.00000
    472       9.1402      0.00000
    473       9.1611      0.00000
    474       9.1828      0.00000
    475       9.1955      0.00000
    476       9.2058      0.00000
    477       9.2411      0.00000
    478       9.2442      0.00000
    479       9.2589      0.00000
    480       9.2806      0.00000
    481       9.2858      0.00000
    482       9.3023      0.00000
    483       9.3116      0.00000
    484       9.3267      0.00000
    485       9.3392      0.00000
    486       9.3534      0.00000
    487       9.3619      0.00000
    488       9.3790      0.00000
    489       9.3823      0.00000
    490       9.4083      0.00000
    491       9.4276      0.00000
    492       9.4531      0.00000
    493       9.4599      0.00000
    494       9.4712      0.00000
    495       9.4904      0.00000
    496       9.5044      0.00000
    497       9.5162      0.00000
    498       9.5318      0.00000
    499       9.5460      0.00000
    500       9.5527      0.00000
    501       9.5721      0.00000
    502       9.5829      0.00000
    503       9.5838      0.00000
    504       9.5988      0.00000
    505       9.6174      0.00000
    506       9.6247      0.00000
    507       9.6389      0.00000
    508       9.6547      0.00000
    509       9.6594      0.00000
    510       9.6662      0.00000
    511       9.6853      0.00000
    512       9.6944      0.00000
    513       9.7136      0.00000
    514       9.7365      0.00000
    515       9.7526      0.00000
    516       9.7747      0.00000
    517       9.7927      0.00000
    518       9.8035      0.00000
    519       9.8059      0.00000
    520       9.8472      0.00000
    521       9.8566      0.00000
    522       9.8665      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3816      2.00000
      2     -36.2312      2.00000
      3     -36.1958      2.00000
      4     -36.1577      2.00000
      5     -36.1524      2.00000
      6     -36.0925      2.00000
      7     -36.0522      2.00000
      8     -36.0084      2.00000
      9     -35.9709      2.00000
     10     -35.9283      2.00000
     11     -35.9166      2.00000
     12     -35.8648      2.00000
     13     -35.8473      2.00000
     14     -35.8472      2.00000
     15     -35.8144      2.00000
     16     -35.8093      2.00000
     17     -35.7578      2.00000
     18     -35.7282      2.00000
     19     -35.6868      2.00000
     20     -35.6633      2.00000
     21     -35.6551      2.00000
     22     -35.5822      2.00000
     23     -35.5728      2.00000
     24     -35.5672      2.00000
     25     -35.5048      2.00000
     26     -35.5018      2.00000
     27     -35.4941      2.00000
     28     -35.4655      2.00000
     29     -35.4425      2.00000
     30     -35.4396      2.00000
     31     -18.6543      2.00000
     32     -18.5724      2.00000
     33     -18.5582      2.00000
     34     -18.4270      2.00000
     35     -18.3349      2.00000
     36     -18.3263      2.00000
     37     -18.2711      2.00000
     38     -18.2470      2.00000
     39     -18.2112      2.00000
     40     -18.1697      2.00000
     41     -18.1603      2.00000
     42     -18.0867      2.00000
     43     -18.0754      2.00000
     44     -18.0540      2.00000
     45     -18.0257      2.00000
     46     -18.0042      2.00000
     47     -17.9806      2.00000
     48     -17.9256      2.00000
     49     -17.8617      2.00000
     50     -17.6331      2.00000
     51     -17.5430      2.00000
     52     -17.5135      2.00000
     53     -17.5037      2.00000
     54     -17.4966      2.00000
     55     -17.4558      2.00000
     56     -17.3886      2.00000
     57     -17.3733      2.00000
     58     -17.3475      2.00000
     59     -17.3298      2.00000
     60     -17.3229      2.00000
     61     -17.3003      2.00000
     62     -17.2992      2.00000
     63     -17.2795      2.00000
     64     -17.2748      2.00000
     65     -17.2410      2.00000
     66     -17.2267      2.00000
     67     -17.2061      2.00000
     68     -17.2021      2.00000
     69     -17.1915      2.00000
     70     -17.1736      2.00000
     71     -17.1520      2.00000
     72     -17.1413      2.00000
     73     -17.1306      2.00000
     74     -17.1228      2.00000
     75     -17.1053      2.00000
     76     -17.0974      2.00000
     77     -17.0951      2.00000
     78     -17.0739      2.00000
     79     -17.0657      2.00000
     80     -17.0539      2.00000
     81     -17.0527      2.00000
     82     -17.0408      2.00000
     83     -17.0296      2.00000
     84     -17.0163      2.00000
     85     -17.0033      2.00000
     86     -16.9918      2.00000
     87     -16.9811      2.00000
     88     -16.9756      2.00000
     89     -16.9638      2.00000
     90     -16.9610      2.00000
     91     -16.9578      2.00000
     92     -16.9417      2.00000
     93     -16.9371      2.00000
     94     -16.9238      2.00000
     95     -16.8992      2.00000
     96     -16.8920      2.00000
     97     -16.8858      2.00000
     98     -16.8806      2.00000
     99     -16.8691      2.00000
    100     -16.8608      2.00000
    101     -16.8441      2.00000
    102     -16.8418      2.00000
    103     -16.8317      2.00000
    104     -16.8231      2.00000
    105     -16.8130      2.00000
    106     -16.8072      2.00000
    107     -16.7873      2.00000
    108     -16.7726      2.00000
    109     -16.7636      2.00000
    110     -16.7550      2.00000
    111     -16.7457      2.00000
    112     -16.7430      2.00000
    113     -16.7259      2.00000
    114     -16.7189      2.00000
    115     -16.7137      2.00000
    116     -16.7103      2.00000
    117     -16.7037      2.00000
    118     -16.6852      2.00000
    119     -16.6688      2.00000
    120     -16.6402      2.00000
    121     -16.6396      2.00000
    122     -16.6275      2.00000
    123     -16.6139      2.00000
    124     -16.6044      2.00000
    125     -16.5961      2.00000
    126     -16.5869      2.00000
    127     -16.5834      2.00000
    128     -16.5709      2.00000
    129     -16.5519      2.00000
    130     -16.5492      2.00000
    131     -16.5387      2.00000
    132     -16.5108      2.00000
    133     -16.4826      2.00000
    134     -16.4640      2.00000
    135     -16.4463      2.00000
    136     -16.4117      2.00000
    137     -16.3977      2.00000
    138     -16.3787      2.00000
    139     -16.3535      2.00000
    140     -15.7693      2.00000
    141     -15.6891      2.00000
    142     -15.6611      2.00000
    143     -15.6182      2.00000
    144     -15.5632      2.00000
    145     -15.5125      2.00000
    146     -15.5024      2.00000
    147     -15.4804      2.00000
    148     -15.4538      2.00000
    149     -15.4391      2.00000
    150     -15.4074      2.00000
    151     -15.3762      2.00000
    152     -15.3547      2.00000
    153     -15.3443      2.00000
    154     -15.3379      2.00000
    155     -15.3320      2.00000
    156     -15.3172      2.00000
    157     -15.2901      2.00000
    158     -15.2636      2.00000
    159     -15.2541      2.00000
    160     -15.2331      2.00000
    161     -15.2224      2.00000
    162     -15.2092      2.00000
    163     -15.1929      2.00000
    164     -15.1911      2.00000
    165     -15.1870      2.00000
    166     -15.1601      2.00000
    167     -15.1476      2.00000
    168     -15.1446      2.00000
    169     -15.1310      2.00000
    170     -15.1202      2.00000
    171     -15.0937      2.00000
    172     -15.0833      2.00000
    173     -15.0672      2.00000
    174     -15.0582      2.00000
    175     -15.0540      2.00000
    176     -15.0526      2.00000
    177     -15.0182      2.00000
    178     -15.0125      2.00000
    179     -15.0071      2.00000
    180     -14.9772      2.00000
    181     -14.9661      2.00000
    182     -14.9479      2.00000
    183     -14.9335      2.00000
    184     -14.9256      2.00000
    185     -14.8988      2.00000
    186     -14.8963      2.00000
    187     -14.8816      2.00000
    188     -14.8640      2.00000
    189     -14.8417      2.00000
    190     -14.8383      2.00000
    191     -14.8036      2.00000
    192     -14.7782      2.00000
    193     -14.7709      2.00000
    194     -14.7443      2.00000
    195     -14.6468      2.00000
    196     -14.6205      2.00000
    197     -14.5275      2.00000
    198     -14.4727      2.00000
    199      -6.2549      2.00000
    200      -5.4021      2.00000
    201      -5.2846      2.00000
    202      -5.1913      2.00000
    203      -5.1343      2.00000
    204      -5.0496      2.00000
    205      -5.0057      2.00000
    206      -4.9969      2.00000
    207      -4.9536      2.00000
    208      -4.9232      2.00000
    209      -4.9018      2.00000
    210      -4.8163      2.00000
    211      -4.7955      2.00000
    212      -4.7824      2.00000
    213      -4.7082      2.00000
    214      -4.6888      2.00000
    215      -4.6642      2.00000
    216      -4.6138      2.00000
    217      -4.5467      2.00000
    218      -3.5468      2.00000
    219      -3.3783      2.00000
    220      -3.2969      2.00000
    221      -3.2658      2.00000
    222      -3.1698      2.00000
    223      -3.1475      2.00000
    224      -3.1178      2.00000
    225      -3.0971      2.00000
    226      -3.0674      2.00000
    227      -3.0450      2.00000
    228      -3.0325      2.00000
    229      -3.0065      2.00000
    230      -2.9779      2.00000
    231      -2.9749      2.00000
    232      -2.9424      2.00000
    233      -2.9312      2.00000
    234      -2.8808      2.00000
    235      -2.8567      2.00000
    236      -2.8212      2.00000
    237      -2.8078      2.00000
    238      -2.7709      2.00000
    239      -2.7650      2.00000
    240      -2.7543      2.00000
    241      -2.7445      2.00000
    242      -2.7338      2.00000
    243      -2.7242      2.00000
    244      -2.6991      2.00000
    245      -2.6868      2.00000
    246      -2.6750      2.00000
    247      -2.6494      2.00000
    248      -2.6399      2.00000
    249      -2.6212      2.00000
    250      -2.6000      2.00000
    251      -2.5915      2.00000
    252      -2.5790      2.00000
    253      -2.5507      2.00000
    254      -2.5347      2.00000
    255      -2.5266      2.00000
    256      -2.5116      2.00000
    257      -2.4876      2.00000
    258      -2.4519      2.00000
    259      -2.4351      2.00000
    260      -2.4249      2.00000
    261      -2.4032      2.00000
    262      -2.3863      2.00000
    263      -2.3605      2.00000
    264      -2.3544      2.00000
    265      -2.3315      2.00000
    266      -2.2889      2.00000
    267      -2.2756      2.00000
    268      -2.2403      2.00000
    269      -2.2192      2.00000
    270      -2.2147      2.00000
    271      -2.1789      2.00000
    272      -2.1456      2.00000
    273      -2.1263      2.00000
    274      -2.0951      2.00000
    275      -2.0592      2.00000
    276      -1.9491      2.00000
    277      -1.6349      2.00000
    278      -1.3858      2.00000
    279      -1.2074      2.00000
    280      -1.1018      2.00000
    281      -1.0521      2.00000
    282      -1.0046      2.00000
    283      -0.9888      2.00000
    284      -0.9453      2.00000
    285      -0.9202      2.00000
    286      -0.8585      2.00000
    287      -0.8499      2.00000
    288      -0.8160      2.00000
    289      -0.7973      2.00000
    290      -0.7730      2.00000
    291      -0.7536      2.00000
    292      -0.7359      2.00000
    293      -0.7297      2.00000
    294      -0.7022      2.00000
    295      -0.6910      2.00000
    296      -0.6776      2.00000
    297      -0.6493      2.00000
    298      -0.6430      2.00000
    299      -0.6244      2.00000
    300      -0.6064      2.00000
    301      -0.6037      2.00000
    302      -0.5773      2.00000
    303      -0.5568      2.00000
    304      -0.5376      2.00000
    305      -0.5114      2.00000
    306      -0.4933      2.00000
    307      -0.4680      2.00000
    308      -0.4569      2.00000
    309      -0.4444      2.00000
    310      -0.4413      2.00000
    311      -0.4016      2.00000
    312      -0.3905      2.00000
    313      -0.3664      2.00000
    314      -0.3499      2.00000
    315      -0.3447      2.00000
    316      -0.3290      2.00000
    317      -0.3181      2.00000
    318      -0.3114      2.00000
    319      -0.2961      2.00000
    320      -0.2833      2.00000
    321      -0.2657      2.00000
    322      -0.2474      2.00000
    323      -0.2327      2.00000
    324      -0.2218      2.00000
    325      -0.2192      2.00000
    326      -0.1966      2.00000
    327      -0.1781      2.00000
    328      -0.1644      2.00000
    329      -0.1411      2.00000
    330      -0.1327      2.00000
    331      -0.1216      2.00000
    332      -0.1036      2.00000
    333      -0.0838      2.00000
    334      -0.0718      2.00000
    335      -0.0418      2.00000
    336      -0.0194      2.00000
    337      -0.0097      2.00000
    338       0.0030      2.00000
    339       0.0397      2.00000
    340       0.0542      2.00000
    341       0.0595      2.00000
    342       0.0882      2.00000
    343       0.0972      2.00000
    344       0.1171      2.00000
    345       0.1483      2.00000
    346       0.1827      2.00000
    347       0.1880      2.00000
    348       0.2048      2.00000
    349       0.2173      2.00000
    350       0.2378      2.00000
    351       0.2462      2.00000
    352       0.2742      2.00000
    353       0.2997      2.00000
    354       0.3266      2.00000
    355       0.3320      2.00000
    356       0.3729      2.00000
    357       0.3953      2.00000
    358       0.4174      2.00000
    359       0.4384      2.00000
    360       0.4680      2.00000
    361       0.4844      2.00000
    362       0.5121      2.00000
    363       0.5344      2.00000
    364       0.5622      2.00000
    365       0.6273      2.00000
    366       0.6707      2.00000
    367       0.6927      2.00000
    368       0.7015      2.00000
    369       0.7147      2.00000
    370       0.8004      2.00000
    371       0.8477      2.00000
    372       0.8836      2.00000
    373       0.9181      2.00000
    374       0.9273      2.00000
    375       0.9597      2.00000
    376       1.0075      2.00000
    377       1.0449      2.00000
    378       1.0681      2.00000
    379       1.0799      2.00000
    380       1.0873      2.00000
    381       1.0953      2.00000
    382       1.1128      2.00000
    383       1.1217      2.00000
    384       1.1489      2.00000
    385       1.1936      2.00000
    386       1.2013      2.00000
    387       1.2205      2.00000
    388       1.2288      2.00000
    389       1.2410      2.00000
    390       1.2620      2.00000
    391       1.2698      2.00000
    392       1.2878      2.00000
    393       1.3063      2.00000
    394       1.3198      2.00000
    395       1.3291      2.00000
    396       1.3316      2.00000
    397       1.3431      2.00000
    398       1.3676      2.00000
    399       1.3867      2.00000
    400       1.4033      2.00000
    401       1.4050      2.00000
    402       1.4106      2.00000
    403       1.4342      2.00000
    404       1.4453      2.00000
    405       1.4685      2.00000
    406       1.4782      2.00000
    407       1.4836      2.00000
    408       1.4926      2.00000
    409       1.5083      2.00000
    410       1.5155      2.00000
    411       1.5606      2.00000
    412       1.5630      2.00000
    413       1.5800      2.00000
    414       1.5896      2.00000
    415       1.5980      2.00000
    416       1.6189      2.00000
    417       1.6321      2.00000
    418       1.6489      2.00000
    419       1.6808      2.00000
    420       1.7127      2.00000
    421       1.7139      2.00000
    422       1.7297      2.00000
    423       1.7496      2.00000
    424       1.7645      2.00000
    425       1.7792      2.00000
    426       1.7990      2.00000
    427       1.8255      2.00000
    428       1.8852      2.00000
    429       1.9217      2.00000
    430       1.9399      2.00000
    431       1.9947      2.00000
    432       2.0288      2.00000
    433       7.5538      0.00000
    434       7.9491      0.00000
    435       8.0400      0.00000
    436       8.1003      0.00000
    437       8.1367      0.00000
    438       8.1653      0.00000
    439       8.3314      0.00000
    440       8.3495      0.00000
    441       8.4025      0.00000
    442       8.4325      0.00000
    443       8.4922      0.00000
    444       8.5141      0.00000
    445       8.5396      0.00000
    446       8.5752      0.00000
    447       8.6340      0.00000
    448       8.6498      0.00000
    449       8.6532      0.00000
    450       8.6868      0.00000
    451       8.7415      0.00000
    452       8.7477      0.00000
    453       8.7641      0.00000
    454       8.8007      0.00000
    455       8.8222      0.00000
    456       8.8318      0.00000
    457       8.8512      0.00000
    458       8.8763      0.00000
    459       8.9080      0.00000
    460       8.9293      0.00000
    461       8.9510      0.00000
    462       8.9806      0.00000
    463       8.9851      0.00000
    464       9.0055      0.00000
    465       9.0233      0.00000
    466       9.0454      0.00000
    467       9.0602      0.00000
    468       9.0983      0.00000
    469       9.1008      0.00000
    470       9.1220      0.00000
    471       9.1469      0.00000
    472       9.1574      0.00000
    473       9.1734      0.00000
    474       9.1818      0.00000
    475       9.1987      0.00000
    476       9.2224      0.00000
    477       9.2278      0.00000
    478       9.2384      0.00000
    479       9.2658      0.00000
    480       9.2793      0.00000
    481       9.2969      0.00000
    482       9.2973      0.00000
    483       9.3077      0.00000
    484       9.3263      0.00000
    485       9.3336      0.00000
    486       9.3573      0.00000
    487       9.3711      0.00000
    488       9.3803      0.00000
    489       9.3983      0.00000
    490       9.4206      0.00000
    491       9.4258      0.00000
    492       9.4382      0.00000
    493       9.4542      0.00000
    494       9.4715      0.00000
    495       9.4841      0.00000
    496       9.5066      0.00000
    497       9.5284      0.00000
    498       9.5354      0.00000
    499       9.5503      0.00000
    500       9.5641      0.00000
    501       9.5695      0.00000
    502       9.5758      0.00000
    503       9.5897      0.00000
    504       9.6052      0.00000
    505       9.6153      0.00000
    506       9.6358      0.00000
    507       9.6606      0.00000
    508       9.6691      0.00000
    509       9.6707      0.00000
    510       9.6844      0.00000
    511       9.7011      0.00000
    512       9.7237      0.00000
    513       9.7292      0.00000
    514       9.7417      0.00000
    515       9.7481      0.00000
    516       9.7598      0.00000
    517       9.7801      0.00000
    518       9.7921      0.00000
    519       9.8159      0.00000
    520       9.8429      0.00000
    521       9.8491      0.00000
    522       9.8654      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.591  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.543  -0.026   0.070  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.273   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.07989-16745.32367-15825.58421    26.31694    13.68290     1.65030
  Hartree  5551.45232  5650.15880  6121.44621     9.51926    16.45877     5.28189
  E(xc)   -4053.94608 -4053.15359 -4048.91609     0.21578     0.09933     0.00561
  Local   -1867.75005 -2155.15253 -3506.27261   -25.71286   -35.14285    -8.92620
  n-local -2182.85840 -2181.43882 -2199.63387     0.90355     0.16210     0.37165
  augment  1164.27502  1162.59667  1166.11801    -0.80148     0.37139     0.07947
  Kinetic 15137.49626 15107.14922 15079.15647   -14.64266     4.52738     1.40612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.50735   -51.26045   -49.78261    -4.20146     0.15902    -0.13117
  in kB     -47.43403   -50.12622   -48.68107    -4.10849     0.15550    -0.12827
  external pressure =      -48.75 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
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.413E+01 0.101E+03   -.112E+03 0.534E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   0.694E-04 0.224E-03 0.194E-03
   0.100E+03 0.373E+01 0.105E+03   -.120E+03 0.369E+01 -.132E+03   0.194E+02 -.742E+01 0.268E+02   -.973E-04 -.613E-04 -.314E-03
   0.105E+03 0.790E+01 0.905E+02   -.122E+03 0.185E+01 -.117E+03   0.170E+02 -.975E+01 0.263E+02   0.244E-03 0.107E-03 0.323E-03
   -.899E+02 0.213E+01 -.970E+02   0.106E+03 -.132E+02 0.124E+03   -.162E+02 0.110E+02 -.266E+02   0.158E-03 0.254E-03 -.314E-03
   -.108E+03 -.651E+01 -.110E+03   0.126E+03 -.231E+01 0.138E+03   -.174E+02 0.882E+01 -.283E+02   -.258E-03 0.405E-04 0.313E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.914E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.773E-04 0.150E-03 0.280E-03
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.640E+00 0.199E+02 0.267E+02   -.931E-04 0.378E-04 0.289E-03
   -.637E+02 0.844E+02 0.102E+03   0.668E+02 -.105E+03 -.129E+03   -.308E+01 0.209E+02 0.268E+02   0.424E-04 0.279E-03 -.456E-04
   -.674E+02 0.902E+02 0.822E+02   0.674E+02 -.111E+03 -.107E+03   -.590E-02 0.207E+02 0.249E+02   -.302E-03 -.120E-03 0.215E-03
   0.447E+02 -.768E+02 -.908E+02   -.431E+02 0.964E+02 0.117E+03   -.165E+01 -.195E+02 -.261E+02   0.571E-04 0.185E-03 -.120E-03
   0.695E+02 -.917E+02 -.109E+03   -.722E+02 0.112E+03 0.136E+03   0.269E+01 -.207E+02 -.274E+02   0.432E-04 -.171E-03 0.249E-03
   0.453E+02 -.760E+02 -.100E+03   -.446E+02 0.958E+02 0.128E+03   -.785E+00 -.198E+02 -.274E+02   -.741E-04 -.493E-04 0.323E-03
   -.425E+02 -.833E+02 0.999E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   0.110E-03 -.221E-04 0.282E-03
   -.424E+02 -.897E+02 0.101E+03   0.597E+02 0.101E+03 -.128E+03   -.173E+02 -.118E+02 0.269E+02   -.840E-04 0.212E-03 -.254E-03
   -.504E+02 -.929E+02 0.981E+02   0.679E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   0.111E-03 0.138E-03 0.257E-03
   0.432E+02 0.747E+02 -.102E+03   -.605E+02 -.831E+02 0.129E+03   0.174E+02 0.833E+01 -.268E+02   0.217E-03 0.185E-03 -.334E-03
   0.567E+02 0.821E+02 -.118E+03   -.726E+02 -.939E+02 0.144E+03   0.160E+02 0.118E+02 -.253E+02   0.479E-03 0.195E-03 -.394E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.956E+01 -.275E+02   0.207E-03 -.618E-04 0.137E-03
   -.933E+02 -.379E+01 0.101E+03   0.111E+03 -.555E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.861E-04 0.220E-03 0.130E-03
   -.921E+02 0.595E+01 0.973E+02   0.110E+03 -.156E+02 -.125E+03   -.178E+02 0.964E+01 0.280E+02   -.185E-03 -.274E-03 -.917E-03
   -.917E+02 -.147E+01 0.102E+03   0.109E+03 -.816E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   0.653E-04 0.884E-04 0.256E-03
   0.875E+02 -.854E+00 -.101E+03   -.104E+03 0.115E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.654E-04 0.265E-03 0.160E-03
   0.856E+02 -.260E+01 -.926E+02   -.101E+03 0.142E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   0.384E-03 0.215E-03 -.325E-03
   0.878E+02 0.154E+01 -.989E+02   -.105E+03 0.894E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.778E-04 0.182E-03 0.384E-03
   0.523E+02 -.782E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.603E+00 -.200E+02 0.273E+02   0.435E-04 0.378E-04 -.245E-03
   0.534E+02 -.755E+02 0.937E+02   -.538E+02 0.950E+02 -.122E+03   0.483E+00 -.194E+02 0.284E+02   0.372E-03 -.129E-03 -.814E-03
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.964E+02 -.131E+03   0.129E+00 -.196E+02 0.266E+02   -.674E-04 0.133E-04 0.207E-03
   -.439E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   -.106E-03 0.215E-04 0.194E-03
   -.511E+02 0.771E+02 -.843E+02   0.490E+02 -.961E+02 0.110E+03   0.204E+01 0.190E+02 -.262E+02   -.469E-03 0.232E-03 -.405E-03
   -.459E+02 0.705E+02 -.989E+02   0.454E+02 -.899E+02 0.127E+03   0.562E+00 0.194E+02 -.284E+02   -.185E-03 0.807E-04 0.385E-03
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.145E-03 -.246E-04 0.256E-03
   0.516E+02 0.583E+02 0.925E+02   -.691E+02 -.633E+02 -.121E+03   0.176E+02 0.504E+01 0.288E+02   0.492E-03 0.988E-03 -.110E-02
   0.430E+02 0.784E+02 0.106E+03   -.598E+02 -.880E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   0.523E-05 0.201E-04 0.128E-03
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.867E+01 -.271E+02   0.108E-03 -.446E-04 0.127E-03
   -.465E+02 -.657E+02 -.106E+03   0.632E+02 0.733E+02 0.133E+03   -.167E+02 -.757E+01 -.263E+02   0.486E-03 0.169E-02 -.185E-03
   -.402E+02 -.743E+02 -.981E+02   0.578E+02 0.824E+02 0.126E+03   -.176E+02 -.808E+01 -.283E+02   0.722E-04 -.380E-03 0.625E-03
   -.651E+02 -.238E+02 0.590E+00   0.909E+02 0.429E+02 -.529E+00   -.258E+02 -.191E+02 -.607E-01   0.104E-03 0.790E-04 0.212E-03
   -.668E+02 -.240E+02 0.214E+01   0.925E+02 0.441E+02 -.179E+01   -.257E+02 -.201E+02 -.350E+00   -.103E-03 0.287E-03 -.473E-03
   -.737E+02 -.202E+02 0.104E+02   0.998E+02 0.384E+02 -.110E+02   -.261E+02 -.183E+02 0.578E+00   0.101E-03 0.315E-04 0.295E-03
   0.667E+02 0.234E+02 0.192E+01   -.926E+02 -.421E+02 -.192E+01   0.260E+02 0.187E+02 0.487E-02   0.128E-03 0.947E-04 -.245E-03
   0.774E+02 0.174E+02 -.233E+01   -.101E+03 -.390E+02 0.209E+01   0.238E+02 0.216E+02 0.238E+00   -.256E-03 -.918E-04 -.137E-03
   0.617E+02 0.237E+02 -.580E+00   -.874E+02 -.429E+02 0.961E+00   0.257E+02 0.192E+02 -.380E+00   0.429E-04 0.117E-04 0.409E-03
   0.521E+02 -.413E+02 -.124E+01   -.816E+02 0.540E+02 0.135E+01   0.295E+02 -.127E+02 -.115E+00   -.272E-04 0.769E-04 0.261E-03
   0.530E+02 -.407E+02 0.191E+01   -.828E+02 0.534E+02 -.227E+01   0.298E+02 -.127E+02 0.358E+00   0.525E-03 0.350E-03 -.695E-03
   0.517E+02 -.418E+02 0.668E+00   -.808E+02 0.554E+02 0.102E+00   0.291E+02 -.136E+02 -.768E+00   -.348E-04 0.197E-03 0.463E-03
   -.513E+02 0.442E+02 0.782E+00   0.804E+02 -.570E+02 -.127E+01   -.292E+02 0.128E+02 0.488E+00   0.225E-04 0.104E-03 -.817E-04
   -.568E+02 0.232E+02 -.734E+01   0.871E+02 -.350E+02 0.728E+01   -.304E+02 0.118E+02 0.674E-01   0.481E-03 0.230E-03 -.281E-03
   -.518E+02 0.438E+02 0.158E+01   0.812E+02 -.565E+02 -.149E+01   -.295E+02 0.127E+02 -.897E-01   -.577E-04 0.114E-03 0.353E-03
   0.108E+02 0.666E+02 -.331E-01   -.700E+01 -.985E+02 0.132E+00   -.377E+01 0.319E+02 -.984E-01   0.113E-03 0.155E-04 0.174E-03
   -.359E+01 0.673E+02 -.639E+01   0.870E+01 -.996E+02 0.733E+01   -.511E+01 0.323E+02 -.940E+00   -.110E-04 0.257E-03 -.476E-03
   0.175E+02 0.701E+02 -.291E+01   -.143E+02 -.102E+03 0.384E+01   -.321E+01 0.317E+02 -.926E+00   -.494E-04 0.891E-04 0.429E-03
   -.957E+01 -.680E+02 -.142E+01   0.594E+01 0.999E+02 0.150E+01   0.363E+01 -.319E+02 -.850E-01   0.118E-03 0.255E-03 -.713E-04
   0.137E+02 -.563E+02 -.315E+01   -.208E+02 0.875E+02 0.289E+01   0.708E+01 -.313E+02 0.265E+00   -.287E-03 0.287E-03 -.115E-03
   -.961E+01 -.667E+02 0.315E+01   0.576E+01 0.986E+02 -.316E+01   0.386E+01 -.319E+02 0.457E-02   -.236E-04 0.714E-04 0.342E-03
   -.858E+02 0.132E+02 0.216E+01   0.114E+03 0.164E+01 -.281E+01   -.285E+02 -.148E+02 0.651E+00   0.141E-03 0.300E-03 0.138E-03
   -.794E+02 0.871E+01 0.166E+02   0.107E+03 0.688E+01 -.196E+02   -.277E+02 -.156E+02 0.298E+01   -.150E-03 0.147E-03 -.651E-03
   -.875E+02 0.134E+02 -.321E+01   0.116E+03 0.141E+01 0.335E+01   -.289E+02 -.148E+02 -.146E+00   -.734E-04 0.101E-03 0.279E-03
   0.843E+02 -.134E+02 0.252E+01   -.113E+03 -.142E+01 -.330E+01   0.285E+02 0.149E+02 0.783E+00   0.297E-03 0.356E-03 0.444E-04
   0.696E+02 0.763E+01 0.292E+01   -.962E+02 -.243E+02 -.351E+01   0.266E+02 0.166E+02 0.589E+00   -.464E-03 0.811E-04 0.369E-03
   0.854E+02 -.126E+02 0.660E+01   -.114E+03 -.223E+01 -.735E+01   0.283E+02 0.149E+02 0.744E+00   0.321E-04 0.168E-03 0.266E-03
   0.319E+02 -.811E+02 0.386E+01   -.589E+02 0.983E+02 -.472E+01   0.270E+02 -.172E+02 0.860E+00   -.744E-04 0.438E-06 0.145E-03
   0.403E+02 -.759E+02 0.779E+01   -.679E+02 0.925E+02 -.101E+02   0.276E+02 -.166E+02 0.231E+01   0.138E-03 -.100E-03 -.688E-03
   0.318E+02 -.850E+02 0.512E+01   -.591E+02 0.103E+03 -.586E+01   0.273E+02 -.177E+02 0.740E+00   0.286E-04 -.443E-04 0.206E-03
   -.350E+02 0.829E+02 0.196E+01   0.622E+02 -.100E+03 -.254E+01   -.272E+02 0.176E+02 0.585E+00   0.612E-04 -.147E-03 -.107E-03
   -.560E+02 0.552E+02 -.175E+02   0.842E+02 -.688E+02 0.191E+02   -.282E+02 0.137E+02 -.156E+01   0.114E-03 -.246E-03 0.395E-03
   -.317E+02 0.805E+02 0.289E+01   0.587E+02 -.977E+02 -.304E+01   -.270E+02 0.173E+02 0.148E+00   -.718E-04 -.363E-04 0.311E-03
   0.555E+02 0.674E+02 0.221E+01   -.569E+02 -.995E+02 -.302E+01   0.141E+01 0.321E+02 0.806E+00   0.138E-03 0.414E-04 0.181E-03
   0.575E+02 0.675E+02 0.107E+02   -.594E+02 -.994E+02 -.122E+02   0.191E+01 0.319E+02 0.149E+01   0.215E-03 0.779E-03 -.423E-03
   0.627E+02 0.680E+02 0.926E+01   -.648E+02 -.100E+03 -.105E+02   0.212E+01 0.321E+02 0.127E+01   -.147E-04 -.659E-04 0.143E-04
   -.546E+02 -.671E+02 0.361E+01   0.561E+02 0.991E+02 -.474E+01   -.145E+01 -.320E+02 0.113E+01   0.191E-03 -.181E-03 -.205E-04
   -.449E+02 -.642E+02 -.290E+02   0.457E+02 0.959E+02 0.350E+02   -.756E+00 -.317E+02 -.597E+01   0.179E-03 0.152E-03 0.550E-03
   -.532E+02 -.675E+02 0.168E+01   0.546E+02 0.995E+02 -.165E+01   -.136E+01 -.320E+02 -.324E-01   0.923E-04 -.819E-04 0.365E-03
   -.671E-01 0.150E+00 0.301E+02   0.424E-01 -.133E-01 -.630E+02   0.251E-01 -.136E+00 0.329E+02   0.967E-05 0.378E-04 0.358E-03
   -.170E+02 -.365E+02 0.281E+02   0.282E+02 0.612E+02 -.465E+02   -.112E+02 -.248E+02 0.184E+02   -.191E-02 -.383E-02 0.374E-02
   0.273E-01 0.200E+01 0.504E+02   -.419E+00 -.240E+01 -.828E+02   0.391E+00 0.398E+00 0.325E+02   -.366E-04 -.519E-04 0.841E-03
   0.215E-01 -.227E+01 0.232E+02   0.328E+00 0.321E+01 -.561E+02   -.349E+00 -.937E+00 0.329E+02   -.104E-04 0.949E-04 -.782E-03
   0.346E+02 0.784E+02 -.488E+02   -.463E+02 -.108E+03 0.648E+02   0.117E+02 0.295E+02 -.160E+02   -.105E-02 -.232E-02 -.260E-02
   0.316E-01 0.282E+00 0.303E+02   -.263E+00 -.500E+00 -.631E+02   0.231E+00 0.218E+00 0.328E+02   -.711E-05 -.242E-04 0.478E-03
   0.107E+03 0.456E+02 0.278E+01   -.105E+03 -.465E+02 -.278E+01   -.195E+01 0.811E+00 -.326E-02   0.180E-03 0.517E-04 0.222E-03
   0.112E+03 0.576E+02 0.121E+02   -.110E+03 -.571E+02 -.123E+02   -.257E+01 -.460E+00 0.189E+00   0.587E-03 0.102E-02 -.780E-03
   0.115E+03 0.359E+02 0.424E+02   -.113E+03 -.371E+02 -.408E+02   -.189E+01 0.128E+01 -.160E+01   0.236E-03 0.141E-04 0.769E-03
   -.105E+03 -.443E+02 -.359E+01   0.103E+03 0.451E+02 0.322E+01   0.190E+01 -.843E+00 0.371E+00   0.266E-04 -.613E-04 -.331E-03
   -.126E+03 -.665E+02 -.640E+01   0.123E+03 0.656E+02 0.734E+01   0.319E+01 0.941E+00 -.934E+00   0.319E-03 0.246E-03 -.488E-03
   -.107E+03 -.483E+02 0.111E+02   0.105E+03 0.490E+02 -.107E+02   0.201E+01 -.730E+00 -.448E+00   0.110E-03 -.202E-03 0.650E-03
   -.964E+02 0.703E+02 0.294E+01   0.961E+02 -.682E+02 -.294E+01   0.328E+00 -.210E+01 0.134E-02   -.443E-04 0.164E-03 0.233E-03
   -.100E+03 0.646E+02 0.144E+01   0.991E+02 -.626E+02 -.222E+01   0.987E+00 -.202E+01 0.783E+00   -.490E-03 -.270E-03 -.464E-03
   -.103E+03 0.722E+02 0.281E+02   0.103E+03 -.702E+02 -.272E+02   0.237E-01 -.201E+01 -.953E+00   -.320E-03 0.972E-04 0.632E-03
   0.935E+02 -.751E+02 -.339E+01   -.932E+02 0.729E+02 0.298E+01   -.277E+00 0.215E+01 0.410E+00   -.287E-05 0.384E-03 -.447E-03
   0.108E+03 -.440E+02 -.167E+02   -.106E+03 0.421E+02 0.168E+02   -.214E+01 0.197E+01 -.597E-01   0.480E-03 -.612E-05 -.383E-03
   0.928E+02 -.690E+02 0.119E+02   -.925E+02 0.669E+02 -.114E+02   -.345E+00 0.208E+01 -.443E+00   0.107E-03 0.194E-03 0.549E-03
   -.105E+02 -.118E+03 0.378E+01   0.885E+01 0.116E+03 -.377E+01   0.161E+01 0.132E+01 -.148E-01   -.192E-03 -.161E-03 0.250E-03
   0.150E+02 -.116E+03 -.555E+01   -.155E+02 0.114E+03 0.470E+01   0.527E+00 0.208E+01 0.851E+00   0.238E-04 -.350E-03 -.390E-03
   -.141E+02 -.124E+03 0.306E+02   0.123E+02 0.123E+03 -.298E+02   0.182E+01 0.120E+01 -.768E+00   0.102E-03 -.244E-03 0.654E-03
   0.106E+02 0.118E+03 -.587E+01   -.896E+01 -.116E+03 0.543E+01   -.166E+01 -.138E+01 0.442E+00   -.139E-03 -.159E-04 -.404E-03
   -.539E+02 0.105E+03 -.101E+02   0.528E+02 -.103E+03 0.105E+02   0.102E+01 -.255E+01 -.409E+00   -.705E-03 0.527E-05 -.281E-03
   0.119E+02 0.116E+03 0.118E+02   -.103E+02 -.114E+03 -.113E+02   -.160E+01 -.138E+01 -.485E+00   -.220E-03 0.126E-04 0.561E-03
   -.739E+01 0.306E+01 -.578E+02   0.746E+01 -.308E+01 0.575E+02   -.677E-01 0.154E-01 0.318E+00   0.327E-03 -.968E-04 -.742E-03
   0.256E+01 0.184E+02 -.443E+02   -.227E+01 -.184E+02 0.448E+02   -.289E+00 -.247E-01 -.495E+00   -.123E-03 0.292E-03 0.290E-03
   0.190E+00 0.236E+01 -.488E+02   -.146E+00 -.231E+01 0.491E+02   -.432E-01 -.499E-01 -.301E+00   0.411E-04 0.462E-04 0.495E-03
   0.113E+02 0.549E+01 0.439E+02   -.111E+02 -.528E+01 -.445E+02   -.138E+00 -.210E+00 0.612E+00   0.108E-03 0.177E-03 -.996E-03
   0.945E+01 -.130E+02 0.544E+02   -.968E+01 0.129E+02 -.537E+02   0.235E+00 0.667E-01 -.756E+00   -.556E-05 -.128E-03 -.537E-04
   0.960E+00 -.365E+00 0.551E+02   -.922E+00 0.346E+00 -.551E+02   -.380E-01 0.195E-01 -.542E-02   0.198E-04 0.385E-04 0.464E-03
   0.298E+01 -.533E+00 -.621E+02   -.291E+01 0.499E+00 0.618E+02   -.693E-01 0.344E-01 0.303E+00   0.606E-04 0.732E-04 -.526E-04
   0.662E+01 -.176E+02 -.580E+02   -.707E+01 0.175E+02 0.576E+02   0.446E+00 0.166E+00 0.363E+00   0.174E-03 -.321E-03 -.876E-04
   0.205E+01 0.375E+01 -.315E+02   -.194E+01 -.363E+01 0.326E+02   -.112E+00 -.114E+00 -.105E+01   0.124E-04 0.614E-04 0.664E-03
   -.538E+01 0.205E+01 0.437E+02   0.531E+01 -.204E+01 -.443E+02   0.672E-01 -.691E-02 0.533E+00   0.974E-04 -.490E-04 -.259E-04
   -.124E+02 -.109E+02 0.257E+02   0.121E+02 0.104E+02 -.269E+02   0.227E+00 0.540E+00 0.114E+01   0.628E-04 0.883E-04 -.271E-03
   0.295E+01 0.313E+01 0.734E+02   -.284E+01 -.306E+01 -.728E+02   -.109E+00 -.699E-01 -.658E+00   0.268E-04 0.156E-04 0.484E-03
   0.102E+02 0.413E+02 0.986E+00   -.112E+02 -.405E+02 -.873E+00   0.997E+00 -.742E+00 -.112E+00   0.932E-04 0.317E-03 0.127E-03
   0.709E+01 0.370E+02 0.562E+01   -.824E+01 -.366E+02 -.554E+01   0.115E+01 -.433E+00 -.823E-01   -.208E-04 0.374E-03 -.341E-03
   0.114E+02 0.431E+02 -.982E+00   -.124E+02 -.422E+02 0.147E+01   0.101E+01 -.938E+00 -.490E+00   0.414E-04 0.142E-03 0.347E-03
   -.866E+01 -.417E+02 0.167E+01   0.969E+01 0.408E+02 -.176E+01   -.103E+01 0.828E+00 0.947E-01   0.171E-03 0.343E-03 0.274E-04
   -.145E+02 -.310E+02 -.142E+01   0.163E+02 0.300E+02 0.144E+01   -.178E+01 0.101E+01 -.117E-01   -.693E-03 0.276E-03 0.178E-03
   -.863E+01 -.415E+02 0.335E+01   0.970E+01 0.408E+02 -.304E+01   -.107E+01 0.771E+00 -.303E+00   -.337E-04 0.257E-03 0.433E-03
   -.412E+02 -.131E+02 0.147E+01   0.410E+02 0.118E+02 -.137E+01   0.148E+00 0.129E+01 -.102E+00   -.145E-03 0.643E-04 0.136E-03
   -.440E+02 -.768E+01 0.566E+01   0.439E+02 0.677E+01 -.581E+01   0.509E-01 0.912E+00 0.149E+00   -.144E-03 -.502E-05 -.433E-03
   -.463E+02 -.175E+02 0.867E+00   0.458E+02 0.160E+02 -.229E+00   0.542E+00 0.145E+01 -.638E+00   -.158E-03 0.429E-06 0.283E-03
   0.422E+02 0.142E+02 0.344E+01   -.419E+02 -.129E+02 -.361E+01   -.334E+00 -.127E+01 0.178E+00   -.685E-04 -.178E-03 -.321E-03
   0.461E+02 -.870E+00 -.625E+01   -.462E+02 0.292E+01 0.604E+01   0.597E-01 -.205E+01 0.212E+00   0.122E-03 -.463E-03 0.141E-03
   0.402E+02 0.121E+02 0.304E+01   -.401E+02 -.108E+02 -.274E+01   -.136E+00 -.128E+01 -.299E+00   -.186E-03 -.133E-03 0.465E-03
   0.315E+02 -.286E+02 0.311E+00   -.304E+02 0.291E+02 -.194E+00   -.113E+01 -.507E+00 -.116E+00   0.257E-03 -.335E-04 0.225E-03
   0.256E+02 -.253E+02 -.961E+00   -.250E+02 0.260E+02 0.179E+00   -.575E+00 -.684E+00 0.779E+00   0.196E-03 0.655E-03 -.755E-03
   0.328E+02 -.287E+02 0.436E+01   -.316E+02 0.291E+02 -.373E+01   -.112E+01 -.409E+00 -.631E+00   -.555E-04 0.325E-04 0.350E-03
   -.310E+02 0.277E+02 -.415E+00   0.297E+02 -.283E+02 0.280E+00   0.123E+01 0.549E+00 0.136E+00   0.217E-03 0.118E-03 0.284E-04
   -.177E+02 0.176E+02 -.155E+02   0.175E+02 -.178E+02 0.138E+02   0.267E+00 0.216E+00 0.174E+01   0.872E-03 0.410E-03 -.510E-03
   -.307E+02 0.295E+02 0.305E+01   0.296E+02 -.300E+02 -.265E+01   0.116E+01 0.512E+00 -.400E+00   0.311E-03 -.349E-04 0.504E-03
   0.782E+00 0.914E+00 -.775E+02   -.865E+00 -.112E+01 0.853E+02   0.842E-01 0.211E+00 -.783E+01   -.235E-04 -.104E-04 -.147E-03
   -.108E+02 -.176E+02 -.348E+02   0.128E+02 0.224E+02 0.382E+02   -.195E+01 -.483E+01 -.337E+01   -.737E-04 -.235E-03 -.171E-03
   -.285E+00 -.284E+00 -.755E+02   0.331E+00 0.332E+00 0.833E+02   -.453E-01 -.475E-01 -.785E+01   -.608E-06 -.456E-05 0.548E-04
   0.113E-01 0.358E+00 -.751E+02   -.110E-01 -.390E+00 0.829E+02   0.183E-03 0.331E-01 -.786E+01   -.372E-05 -.641E-05 0.353E-04
   -.153E+01 -.701E+01 0.564E+02   0.182E+01 0.799E+01 -.635E+02   -.297E+00 -.101E+01 0.709E+01   -.939E-04 -.238E-03 0.179E-03
   -.606E+00 -.204E+00 -.713E+02   0.678E+00 0.261E+00 0.792E+02   -.712E-01 -.562E-01 -.787E+01   -.251E-05 -.625E-05 0.844E-04
   0.195E+02 0.407E+02 -.405E+02   -.221E+02 -.467E+02 0.447E+02   0.264E+01 0.594E+01 -.426E+01   -.121E-03 -.257E-03 0.175E-03
 -----------------------------------------------------------------------------------------------
   -.121E+01 -.234E+01 -.993E+02   0.171E-12 -.227E-12 -.327E-12   0.121E+01 0.234E+01 0.993E+02   0.202E-02 0.478E-02 0.552E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84455      0.67993      0.43209         0.000107      0.000644     -0.000100
      2.73207      0.59788      7.40307        -0.005260     -0.001809      0.002867
      2.89779      0.69459     14.24447        -0.001213     -0.000213      0.000106
      1.86729      7.53648      6.39222         0.002172      0.002685      0.001218
      2.00075      7.57993     13.29162        -0.001263      0.000995      0.000437
      1.87132      7.54823     20.21878        -0.000690      0.000193      0.000381
      7.54661      2.10790      0.43612         0.001175      0.000317      0.000255
      7.61104      2.08503      7.37617         0.005293     -0.000367      0.003903
      7.48723      2.11467     14.26607         0.000889     -0.001977     -0.000271
     -2.65949      6.11669      6.37074         0.001318      0.001958      0.000327
     -2.84825      6.21964     13.26431        -0.000437     -0.000057     -0.000651
     -2.70484      6.12981     20.21290         0.000819      0.000545      0.000369
      3.94348      5.46882      0.43932         0.000139      0.001404      0.000284
      3.96760      5.54715      7.38520         0.001839      0.002951      0.000191
      3.95485      5.46288     14.28192         0.000536      0.004367      0.001189
      0.82306      2.87302      6.41346         0.001036      0.001291      0.002396
      0.77604      2.45192     13.09445        -0.000271     -0.007823     -0.006734
      0.82355      2.84041     20.20165         0.000095     -0.000574     -0.001071
      1.94133      7.59156      3.89342         0.000333      0.001294      0.000778
      2.00642      7.56823     10.80003        -0.009174     -0.003975     -0.001720
      1.94443      7.58498     17.72010         0.001016      0.000313      0.000253
      2.90349      0.72119      2.93387         0.000806      0.000979      0.000542
      2.96484      0.74651      9.88581        -0.000100      0.001086      0.000696
      2.87915      0.72061     16.75034        -0.000508      0.001446     -0.000112
     -2.75069      6.14396      3.87475         0.002855      0.000916     -0.000332
     -2.76166      6.14219     10.78065         0.009116     -0.004234     -0.001745
     -2.74993      6.13829     17.71052        -0.000189      0.000647     -0.000089
      7.46685      2.14719      2.93640         0.000367      0.000951      0.000949
      7.36843      2.22088      9.85562        -0.000468      0.002530      0.001473
      7.48127      2.17984     16.76406        -0.000356      0.000514      0.000587
      0.82664      2.76756      3.90815         0.000018     -0.000038      0.001797
      0.85099      2.98474     10.66948         0.003799      0.008092     -0.005453
      0.82551      2.82630     17.69673        -0.000042      0.000638     -0.001462
      3.95236      5.38277      2.94054         0.000525      0.000634      0.000745
      3.94216      5.42477      9.88879         0.001074      0.009351     -0.000915
      3.94135      5.33038     16.77896         0.000166     -0.003292      0.001848
     -0.84246      4.01871      1.68371         0.001633      0.001244      0.000686
     -0.89277      4.06880      8.59960        -0.000061      0.003732      0.001247
     -0.82397      4.00644     15.45124         0.001929     -0.000394     -0.000418
      5.61881      4.25466      5.13618         0.001542      0.002326     -0.000359
      5.69337      4.17708     12.04972        -0.000656      0.001742     -0.001174
      5.62489      4.24162     18.96891         0.000827      0.000823      0.000861
      1.70887      5.51779      1.68972        -0.000871      0.001291      0.001098
      1.71834      5.55455      8.60834         0.000486      0.003477     -0.001603
      1.71205      5.54540     15.51711        -0.000660      0.002575      0.001840
      3.05863      2.72323      5.15365        -0.000182      0.000424      0.001184
      3.06443      2.69060     11.99661         0.001737      0.002420     -0.001419
      3.06333      2.74319     18.94861        -0.000921      0.000810     -0.000057
     -0.85963      6.98911      1.68160         0.001160     -0.000136      0.000385
     -0.84962      6.97973      8.63705         0.000592      0.000931      0.000467
     -0.86500      6.99361     15.51433        -0.001036     -0.000196      0.001687
      5.64852      1.28228      5.14818         0.001328      0.001410      0.001139
      5.65845      1.25371     12.03783        -0.000483      0.000366     -0.000200
      5.63931      1.27918     18.95528         0.000347     -0.000094      0.000240
      5.02731      1.02828      1.64317         0.000845      0.001030      0.000071
      4.99547      1.03452      8.47253        -0.003323      0.002035     -0.002641
      5.04037      1.02923     15.50229        -0.000656      0.000198      0.000064
     -0.25105      7.24581      5.09708         0.001113      0.001601      0.002499
     -0.14624      7.18838     12.04271        -0.005295      0.001362      0.005290
     -0.24690      7.23855     18.91436        -0.000002      0.000344     -0.000378
      6.14918      3.83180      1.63411         0.000772      0.001100     -0.000075
      6.11965      3.84235      8.45257         0.001618     -0.000270     -0.001890
      6.15174      3.86683     15.46121         0.000640      0.000689     -0.001473
     -1.36869      4.41158      5.08600         0.001172      0.000692      0.001299
     -1.35080      4.53994     12.11560         0.000718     -0.004304      0.005026
     -1.36923      4.43121     18.94018         0.000504      0.000420      0.000324
      3.15207      3.39762      1.64068        -0.000044      0.000577      0.000277
      3.16148      3.43916      8.54122         0.001640      0.004373      0.001706
      3.10317      3.39125     15.42070        -0.001934      0.000555     -0.003454
      1.62196      4.84965      5.10027         0.000564      0.000350      0.001070
      1.60465      4.75369     12.26903         0.000780      0.001224      0.006062
      1.61566      4.86230     18.94301        -0.000465      0.000051      0.000703
      4.77618      8.26555      1.91216         0.000449      0.000890      0.000831
      4.73548      8.22357      9.08374        -0.002569     -0.002513      0.017908
      4.76703      8.26532     15.85538        -0.000367     -0.000169      0.001724
      4.77699      8.25424      5.36787         0.001035      0.001330     -0.001522
      0.08375      0.24947     11.86499        -0.006028     -0.012655     -0.012904
      4.77654      8.26439     19.16314         0.000011      0.000057      0.000382
      1.19326      2.06429      1.66206         0.000192      0.000858      0.000350
      1.18431      2.03707      8.55970        -0.000194      0.000559      0.001861
      1.17162      2.02160     15.52189        -0.000861     -0.000337     -0.002690
      3.57552      6.19250      5.10183         0.000266      0.001451     -0.000038
      3.55952      6.12193     12.12004         0.000302      0.004141      0.001684
      3.57405      6.19033     18.96641        -0.000134      0.000011      0.000234
      2.38468      8.26802      1.66233         0.000365      0.000835      0.000250
      7.10574      0.02176      8.53223        -0.003236      0.001980      0.003760
      7.18788      0.01058     15.54486        -0.000460     -0.000064      0.000646
     -2.38870      8.26503      5.09185         0.000781      0.000921     -0.000208
     -2.16241      8.24479     12.04863        -0.005055     -0.000238      0.000706
     -2.37768      8.26769     18.95989         0.000173      0.000563     -0.000016
      5.96860      6.19428      1.65764         0.000265      0.000703      0.000055
     -3.46058      6.18617      8.51073         0.008879     -0.001482      0.001589
      5.94189      6.22321     15.53663         0.000005      0.000160      0.000389
      8.35630      2.05161      5.09537         0.000179      0.000639      0.000507
      7.97458      2.27710     12.04650         0.002973     -0.004517      0.001257
      8.35338      2.07002     18.96258         0.000164      0.000362     -0.000139
      0.01118      5.51387      6.83462         0.001642      0.000908      0.000591
      0.01017      5.57897     13.85133        -0.000519      0.000913      0.001715
      0.00188      5.51958     20.69386         0.000311      0.000968      0.000306
      4.75656      2.78039      6.78649        -0.000131      0.003594     -0.000324
      4.74267      2.73368     13.78854        -0.000286      0.000321     -0.001000
      4.77170      2.74831     20.66582         0.000079      0.000538      0.000017
      4.77818      2.75217      3.38204         0.000783      0.000936     -0.000170
      4.75510      2.74644     10.25293         0.000902      0.000127      0.000942
      4.77551      2.78081     17.25689        -0.000369      0.001168     -0.000363
     -0.00394      5.51178      3.36901         0.000255      0.001484      0.000583
      0.04811      5.44160     10.30062         0.000857      0.002242      0.002550
     -0.00307      5.49334     17.24295         0.000131     -0.000322      0.000523
      3.67450      0.24702      1.67217         0.000551      0.001975      0.000547
      3.66031      0.23207      8.59242        -0.001365      0.002606      0.000138
      3.68517      0.25481     15.51549        -0.000687      0.001303      0.001480
      1.10422      8.02178      5.12676         0.001088      0.002591      0.001853
      1.18802      8.00276     12.04159        -0.005463      0.001329      0.001652
      1.10562      8.02052     18.95515        -0.000101      0.001391      0.001296
      7.50067      3.04837      1.67185         0.000066      0.000610      0.000454
      7.47557      3.07631      8.55974        -0.000081      0.000336      0.000337
      7.49069      3.06821     15.49847        -0.000353     -0.000388      0.000519
     -2.71096      5.20761      5.11026         0.000618      0.000082     -0.000480
     -2.74328      5.26082     12.05219         0.001798     -0.003785      0.000969
     -2.72124      5.21435     18.96155        -0.000474     -0.000361      0.001466
      3.15434      4.95973      1.67708         0.001262      0.000506      0.000915
      3.16617      5.00242      8.59578         0.001644      0.003962     -0.002941
      3.14188      4.95020     15.50842        -0.000167      0.000784      0.001068
      1.61333      3.28752      5.13962         0.001402      0.000908      0.001521
      1.60799      3.21828     11.99984         0.003790      0.000487     -0.001911
      1.61665      3.29946     18.95135         0.001298     -0.000050      0.001149
      4.76658      8.22800      6.34540         0.001014      0.000397     -0.001498
      0.40895      1.07542     12.38483        -0.003286     -0.013042     -0.021445
     -4.76968      8.27046     20.14198         0.000220      0.000556     -0.000180
      4.77628      8.26140      2.89041         0.000470      0.000889      0.000885
      0.13655      0.41717     10.87250        -0.011623     -0.028765     -0.020549
     -4.77582      8.27278     16.83496         0.000282      0.000790      0.001311
      4.40270      7.47202      9.61952        -0.013570     -0.038636     -0.013565
 -----------------------------------------------------------------------------------
    total drift:                                0.003772      0.000687     -0.003933


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69270421 eV

  energy  without entropy=     -941.69270421  energy(sigma->0) =     -941.69270421
 
 d Force = 0.1749589E-03[ 0.167E-03, 0.183E-03]  d Energy = 0.1734246E-03 0.153E-05
 d Force = 0.2959114E-01[ 0.295E-01, 0.296E-01]  d Ewald  = 0.2959106E-01 0.762E-07


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.50735     -4.20146     -0.13117
     -4.20146    -51.26045      0.15902
     -0.13117      0.15902    -49.78261
  FORCES: max atom, RMS     0.043138    0.006747
  FORCE total and by dimension    0.077816    0.038636
  Stress total and by dimension   86.569593   51.260454
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.292E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6708
 eigenvalue spectrum of G is  0.6708  0.6708


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


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

 real space projection operators:
  total allocation   :      61449.82 KBytes
  max/ min on nodes  :       5758.46       4788.98

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time    7.06: real time    7.10


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.65

 eigenvalue-minimisations  :  4266
 total energy-change (2. order) :-0.3317136E-03  (-0.7757414E-02)
 number of electron     864.0000042 magnetization 
 augmentation part      122.8833390 magnetization 

 Broyden mixing:
  rms(total) = 0.54442E-02    rms(broyden)= 0.54053E-02
  rms(prec ) = 0.55619E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.63149742
  -Hartree energ DENC   =    -17322.96560356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96005411
  PAW double counting   =    101785.35815944  -101781.87758120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.60496839
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69303655 eV

  energy without entropy =     -941.69303655  energy(sigma->0) =     -941.69303655


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) :-0.1621231E-03  (-0.1810726E-03)
 number of electron     864.0000042 magnetization 
 augmentation part      122.8833099 magnetization 

 Broyden mixing:
  rms(total) = 0.28962E-02    rms(broyden)= 0.28871E-02
  rms(prec ) = 0.30211E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9540
  0.9540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.63149742
  -Hartree energ DENC   =    -17322.96298966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96003138
  PAW double counting   =    101784.99835012  -101781.51803200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.60746158
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69319868 eV

  energy without entropy =     -941.69319868  energy(sigma->0) =     -941.69319868


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




----------------------------------------- Iteration   14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.84: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  4691
 total energy-change (2. order) : 0.1377342E-04  (-0.5315415E-05)
 number of electron     864.0000042 magnetization 
 augmentation part      122.8833551 magnetization 

 Broyden mixing:
  rms(total) = 0.18104E-02    rms(broyden)= 0.18092E-02
  rms(prec ) = 0.18921E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6320
  1.0200  2.2439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.63149742
  -Hartree energ DENC   =    -17322.95222176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95951564
  PAW double counting   =    101784.85411385  -101781.37410442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61739127
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69318490 eV

  energy without entropy =     -941.69318490  energy(sigma->0) =     -941.69318490


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




----------------------------------------- Iteration   14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.68
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.10

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) : 0.2450251E-05  (-0.4132800E-05)
 number of electron     864.0000042 magnetization 
 augmentation part      122.8834255 magnetization 

 Broyden mixing:
  rms(total) = 0.54940E-03    rms(broyden)= 0.54859E-03
  rms(prec ) = 0.58404E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4119
  2.2584  0.9887  0.9887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.63149742
  -Hartree energ DENC   =    -17322.94211624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95922281
  PAW double counting   =    101784.62340127  -101781.14405014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62654322
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69318245 eV

  energy without entropy =     -941.69318245  energy(sigma->0) =     -941.69318245


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




----------------------------------------- Iteration   14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.56: real time    0.56
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.97

 eigenvalue-minimisations  :  2842
 total energy-change (2. order) : 0.1117412E-05  (-0.2389101E-06)
 number of electron     864.0000042 magnetization 
 augmentation part      122.8834102 magnetization 

 Broyden mixing:
  rms(total) = 0.22235E-03    rms(broyden)= 0.22225E-03
  rms(prec ) = 0.23672E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4072
  2.3338  1.1797  1.1797  0.9356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.63149742
  -Hartree energ DENC   =    -17322.94405076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95938414
  PAW double counting   =    101784.62146965  -101781.14218984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62469758
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69318134 eV

  energy without entropy =     -941.69318134  energy(sigma->0) =     -941.69318134


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




----------------------------------------- Iteration   14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.47: real time    0.47
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.83

 eigenvalue-minimisations  :  2439
 total energy-change (2. order) :-0.1631270E-07  (-0.1262755E-06)
 number of electron     864.0000042 magnetization 
 augmentation part      122.8834102 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.63149742
  -Hartree energ DENC   =    -17322.94470371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95945691
  PAW double counting   =    101784.61797301  -101781.13872804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62408258
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69318135 eV

  energy without entropy =     -941.69318135  energy(sigma->0) =     -941.69318135


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




 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 -71.2482       2 -71.6208       3 -71.5866       4 -71.3747       5 -71.8009
       6 -71.2424       7 -71.2384       8 -71.6131       9 -71.6146      10 -71.4074
      11 -71.7586      12 -71.2560      13 -71.2504      14 -71.5184      15 -71.5962
      16 -71.3729      17 -72.1036      18 -71.2427      19 -71.3316      20 -71.8100
      21 -71.3084      22 -71.2330      23 -71.6415      24 -71.4559      25 -71.3416
      26 -71.7304      27 -71.3183      28 -71.2257      29 -71.7002      30 -71.4363
      31 -71.3325      32 -71.7653      33 -71.3249      34 -71.2346      35 -71.7034
      36 -71.4528      37 -71.4643      38 -71.8105      39 -71.7829      40 -71.6060
      41 -72.0538      42 -71.5193      43 -71.4692      44 -71.7546      45 -71.7487
      46 -71.6116      47 -71.9846      48 -71.5170      49 -71.4676      50 -71.8089
      51 -71.7783      52 -71.5854      53 -72.1185      54 -71.5041      55 -71.4438
      56 -71.8551      57 -71.7149      58 -71.5588      59 -72.1343      60 -71.4886
      61 -71.4401      62 -71.8147      63 -71.7005      64 -71.5547      65 -72.0668
      66 -71.4985      67 -71.4487      68 -71.7708      69 -71.7402      70 -71.5706
      71 -72.0656      72 -71.4940      73 -70.9208      74 -71.4963      75 -71.0940
      76 -71.0758      77 -73.5075      78 -70.9751      79 -44.3429      80 -44.8959
      81 -44.6896      82 -44.4488      83 -45.2668      84 -44.3774      85 -44.3153
      86 -44.7378      87 -44.5283      88 -44.4587      89 -44.9519      90 -44.3799
      91 -44.3173      92 -44.8055      93 -44.5369      94 -44.4435      95 -45.0860
      96 -44.3693      97 -44.8629      98 -44.9192      99 -44.6441     100 -44.7153
     101 -45.0368     102 -44.5676     103 -44.7071     104 -45.0854     105 -44.8066
     106 -44.6113     107 -45.0426     108 -44.7289     109 -86.2828     110 -86.6611
     111 -86.5599     112 -86.3960     113 -86.8867     114 -86.3223     115 -86.2790
     116 -86.6594     117 -86.5650     118 -86.4114     119 -86.8262     120 -86.3324
     121 -86.2857     122 -86.6309     123 -86.5668     124 -86.4095     125 -86.9186
     126 -86.3314     127 -35.8266     128 -36.6292     129 -35.6920     130 -35.6497
     131 -36.6300     132 -35.7232     133 -36.2964
 
 
 
 E-fermi :   2.2630     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3812      2.00000
      2     -36.2307      2.00000
      3     -36.1959      2.00000
      4     -36.1577      2.00000
      5     -36.1522      2.00000
      6     -36.0922      2.00000
      7     -36.0514      2.00000
      8     -36.0101      2.00000
      9     -35.9710      2.00000
     10     -35.9293      2.00000
     11     -35.9166      2.00000
     12     -35.8653      2.00000
     13     -35.8476      2.00000
     14     -35.8470      2.00000
     15     -35.8148      2.00000
     16     -35.8094      2.00000
     17     -35.7578      2.00000
     18     -35.7285      2.00000
     19     -35.6868      2.00000
     20     -35.6631      2.00000
     21     -35.6548      2.00000
     22     -35.5825      2.00000
     23     -35.5730      2.00000
     24     -35.5675      2.00000
     25     -35.5047      2.00000
     26     -35.5017      2.00000
     27     -35.4941      2.00000
     28     -35.4658      2.00000
     29     -35.4426      2.00000
     30     -35.4398      2.00000
     31     -18.6332      2.00000
     32     -18.5905      2.00000
     33     -18.5514      2.00000
     34     -18.3990      2.00000
     35     -18.3547      2.00000
     36     -18.3027      2.00000
     37     -18.2757      2.00000
     38     -18.2558      2.00000
     39     -18.2376      2.00000
     40     -18.1958      2.00000
     41     -18.1302      2.00000
     42     -18.0803      2.00000
     43     -18.0698      2.00000
     44     -18.0687      2.00000
     45     -18.0131      2.00000
     46     -18.0059      2.00000
     47     -17.9786      2.00000
     48     -17.8969      2.00000
     49     -17.8944      2.00000
     50     -17.6755      2.00000
     51     -17.5720      2.00000
     52     -17.5228      2.00000
     53     -17.5188      2.00000
     54     -17.4737      2.00000
     55     -17.4339      2.00000
     56     -17.4167      2.00000
     57     -17.3932      2.00000
     58     -17.3568      2.00000
     59     -17.3422      2.00000
     60     -17.3211      2.00000
     61     -17.3008      2.00000
     62     -17.2884      2.00000
     63     -17.2846      2.00000
     64     -17.2605      2.00000
     65     -17.2407      2.00000
     66     -17.2278      2.00000
     67     -17.1967      2.00000
     68     -17.1787      2.00000
     69     -17.1682      2.00000
     70     -17.1591      2.00000
     71     -17.1517      2.00000
     72     -17.1408      2.00000
     73     -17.1320      2.00000
     74     -17.1282      2.00000
     75     -17.1045      2.00000
     76     -17.0965      2.00000
     77     -17.0886      2.00000
     78     -17.0740      2.00000
     79     -17.0588      2.00000
     80     -17.0546      2.00000
     81     -17.0504      2.00000
     82     -17.0356      2.00000
     83     -17.0235      2.00000
     84     -17.0058      2.00000
     85     -16.9984      2.00000
     86     -16.9879      2.00000
     87     -16.9808      2.00000
     88     -16.9696      2.00000
     89     -16.9618      2.00000
     90     -16.9586      2.00000
     91     -16.9519      2.00000
     92     -16.9469      2.00000
     93     -16.9406      2.00000
     94     -16.9231      2.00000
     95     -16.9053      2.00000
     96     -16.8994      2.00000
     97     -16.8806      2.00000
     98     -16.8747      2.00000
     99     -16.8697      2.00000
    100     -16.8577      2.00000
    101     -16.8422      2.00000
    102     -16.8390      2.00000
    103     -16.8257      2.00000
    104     -16.8236      2.00000
    105     -16.8153      2.00000
    106     -16.8064      2.00000
    107     -16.7955      2.00000
    108     -16.7840      2.00000
    109     -16.7780      2.00000
    110     -16.7576      2.00000
    111     -16.7492      2.00000
    112     -16.7380      2.00000
    113     -16.7138      2.00000
    114     -16.7107      2.00000
    115     -16.7078      2.00000
    116     -16.7044      2.00000
    117     -16.6901      2.00000
    118     -16.6880      2.00000
    119     -16.6733      2.00000
    120     -16.6614      2.00000
    121     -16.6467      2.00000
    122     -16.6340      2.00000
    123     -16.6085      2.00000
    124     -16.6049      2.00000
    125     -16.6015      2.00000
    126     -16.5867      2.00000
    127     -16.5758      2.00000
    128     -16.5727      2.00000
    129     -16.5541      2.00000
    130     -16.5527      2.00000
    131     -16.5403      2.00000
    132     -16.4955      2.00000
    133     -16.4938      2.00000
    134     -16.4647      2.00000
    135     -16.4307      2.00000
    136     -16.4298      2.00000
    137     -16.4108      2.00000
    138     -16.3622      2.00000
    139     -16.3546      2.00000
    140     -15.7601      2.00000
    141     -15.6943      2.00000
    142     -15.6822      2.00000
    143     -15.6546      2.00000
    144     -15.5648      2.00000
    145     -15.5147      2.00000
    146     -15.4675      2.00000
    147     -15.4622      2.00000
    148     -15.4467      2.00000
    149     -15.4347      2.00000
    150     -15.4020      2.00000
    151     -15.3800      2.00000
    152     -15.3545      2.00000
    153     -15.3484      2.00000
    154     -15.3445      2.00000
    155     -15.3286      2.00000
    156     -15.3247      2.00000
    157     -15.2907      2.00000
    158     -15.2645      2.00000
    159     -15.2616      2.00000
    160     -15.2313      2.00000
    161     -15.2063      2.00000
    162     -15.1932      2.00000
    163     -15.1874      2.00000
    164     -15.1807      2.00000
    165     -15.1792      2.00000
    166     -15.1663      2.00000
    167     -15.1461      2.00000
    168     -15.1354      2.00000
    169     -15.1284      2.00000
    170     -15.1210      2.00000
    171     -15.1018      2.00000
    172     -15.0977      2.00000
    173     -15.0743      2.00000
    174     -15.0700      2.00000
    175     -15.0688      2.00000
    176     -15.0151      2.00000
    177     -15.0015      2.00000
    178     -14.9998      2.00000
    179     -14.9785      2.00000
    180     -14.9717      2.00000
    181     -14.9690      2.00000
    182     -14.9410      2.00000
    183     -14.9384      2.00000
    184     -14.9339      2.00000
    185     -14.9299      2.00000
    186     -14.9027      2.00000
    187     -14.8748      2.00000
    188     -14.8695      2.00000
    189     -14.8417      2.00000
    190     -14.8383      2.00000
    191     -14.8362      2.00000
    192     -14.7739      2.00000
    193     -14.7695      2.00000
    194     -14.7551      2.00000
    195     -14.6610      2.00000
    196     -14.6312      2.00000
    197     -14.5382      2.00000
    198     -14.4687      2.00000
    199      -6.2520      2.00000
    200      -5.4952      2.00000
    201      -5.2220      2.00000
    202      -5.1780      2.00000
    203      -5.1755      2.00000
    204      -5.1082      2.00000
    205      -5.0072      2.00000
    206      -4.9867      2.00000
    207      -4.9540      2.00000
    208      -4.9116      2.00000
    209      -4.9034      2.00000
    210      -4.8250      2.00000
    211      -4.7690      2.00000
    212      -4.7568      2.00000
    213      -4.6790      2.00000
    214      -4.6719      2.00000
    215      -4.6555      2.00000
    216      -4.6022      2.00000
    217      -4.6005      2.00000
    218      -3.3796      2.00000
    219      -3.3202      2.00000
    220      -3.3066      2.00000
    221      -3.2103      2.00000
    222      -3.1572      2.00000
    223      -3.0994      2.00000
    224      -3.0817      2.00000
    225      -3.0655      2.00000
    226      -3.0548      2.00000
    227      -2.9824      2.00000
    228      -2.9662      2.00000
    229      -2.9622      2.00000
    230      -2.9308      2.00000
    231      -2.9173      2.00000
    232      -2.9078      2.00000
    233      -2.8709      2.00000
    234      -2.8581      2.00000
    235      -2.8539      2.00000
    236      -2.8311      2.00000
    237      -2.8194      2.00000
    238      -2.7985      2.00000
    239      -2.7856      2.00000
    240      -2.7724      2.00000
    241      -2.7631      2.00000
    242      -2.7459      2.00000
    243      -2.7292      2.00000
    244      -2.7074      2.00000
    245      -2.6776      2.00000
    246      -2.6626      2.00000
    247      -2.6419      2.00000
    248      -2.6400      2.00000
    249      -2.6290      2.00000
    250      -2.6104      2.00000
    251      -2.6038      2.00000
    252      -2.5878      2.00000
    253      -2.5498      2.00000
    254      -2.5374      2.00000
    255      -2.5221      2.00000
    256      -2.5124      2.00000
    257      -2.4973      2.00000
    258      -2.4809      2.00000
    259      -2.4600      2.00000
    260      -2.4544      2.00000
    261      -2.3973      2.00000
    262      -2.3854      2.00000
    263      -2.3780      2.00000
    264      -2.3570      2.00000
    265      -2.3524      2.00000
    266      -2.3384      2.00000
    267      -2.3079      2.00000
    268      -2.2958      2.00000
    269      -2.2888      2.00000
    270      -2.2067      2.00000
    271      -2.2027      2.00000
    272      -2.1981      2.00000
    273      -2.1779      2.00000
    274      -2.1739      2.00000
    275      -2.1674      2.00000
    276      -1.9474      2.00000
    277      -1.6414      2.00000
    278      -1.3352      2.00000
    279      -1.2962      2.00000
    280      -1.2527      2.00000
    281      -1.0809      2.00000
    282      -1.0648      2.00000
    283      -1.0159      2.00000
    284      -0.9735      2.00000
    285      -0.9219      2.00000
    286      -0.9115      2.00000
    287      -0.8814      2.00000
    288      -0.8658      2.00000
    289      -0.8495      2.00000
    290      -0.8260      2.00000
    291      -0.7578      2.00000
    292      -0.7535      2.00000
    293      -0.7180      2.00000
    294      -0.7132      2.00000
    295      -0.6850      2.00000
    296      -0.6548      2.00000
    297      -0.6395      2.00000
    298      -0.6246      2.00000
    299      -0.6078      2.00000
    300      -0.5897      2.00000
    301      -0.5762      2.00000
    302      -0.5631      2.00000
    303      -0.5538      2.00000
    304      -0.5364      2.00000
    305      -0.5182      2.00000
    306      -0.4995      2.00000
    307      -0.4504      2.00000
    308      -0.4365      2.00000
    309      -0.4149      2.00000
    310      -0.4109      2.00000
    311      -0.4049      2.00000
    312      -0.3924      2.00000
    313      -0.3855      2.00000
    314      -0.3789      2.00000
    315      -0.3705      2.00000
    316      -0.3573      2.00000
    317      -0.3166      2.00000
    318      -0.3096      2.00000
    319      -0.2936      2.00000
    320      -0.2845      2.00000
    321      -0.2645      2.00000
    322      -0.2581      2.00000
    323      -0.2333      2.00000
    324      -0.2294      2.00000
    325      -0.1917      2.00000
    326      -0.1835      2.00000
    327      -0.1341      2.00000
    328      -0.1300      2.00000
    329      -0.1198      2.00000
    330      -0.1132      2.00000
    331      -0.1021      2.00000
    332      -0.0975      2.00000
    333      -0.0788      2.00000
    334      -0.0683      2.00000
    335      -0.0359      2.00000
    336      -0.0087      2.00000
    337      -0.0018      2.00000
    338       0.0170      2.00000
    339       0.0653      2.00000
    340       0.0757      2.00000
    341       0.0984      2.00000
    342       0.1448      2.00000
    343       0.1502      2.00000
    344       0.1560      2.00000
    345       0.1755      2.00000
    346       0.2077      2.00000
    347       0.2210      2.00000
    348       0.2260      2.00000
    349       0.2601      2.00000
    350       0.2647      2.00000
    351       0.2697      2.00000
    352       0.2766      2.00000
    353       0.2840      2.00000
    354       0.3080      2.00000
    355       0.3613      2.00000
    356       0.3674      2.00000
    357       0.3790      2.00000
    358       0.3900      2.00000
    359       0.4002      2.00000
    360       0.4312      2.00000
    361       0.4379      2.00000
    362       0.4438      2.00000
    363       0.5077      2.00000
    364       0.5114      2.00000
    365       0.5576      2.00000
    366       0.6352      2.00000
    367       0.6379      2.00000
    368       0.7401      2.00000
    369       0.7674      2.00000
    370       0.7957      2.00000
    371       0.8714      2.00000
    372       0.8937      2.00000
    373       0.9185      2.00000
    374       0.9770      2.00000
    375       0.9915      2.00000
    376       1.0021      2.00000
    377       1.0202      2.00000
    378       1.0298      2.00000
    379       1.0588      2.00000
    380       1.0637      2.00000
    381       1.0890      2.00000
    382       1.1052      2.00000
    383       1.1301      2.00000
    384       1.1538      2.00000
    385       1.1655      2.00000
    386       1.1717      2.00000
    387       1.1928      2.00000
    388       1.2003      2.00000
    389       1.2130      2.00000
    390       1.2304      2.00000
    391       1.2538      2.00000
    392       1.2723      2.00000
    393       1.2831      2.00000
    394       1.2953      2.00000
    395       1.3093      2.00000
    396       1.3184      2.00000
    397       1.3392      2.00000
    398       1.3592      2.00000
    399       1.3986      2.00000
    400       1.4179      2.00000
    401       1.4271      2.00000
    402       1.4441      2.00000
    403       1.4483      2.00000
    404       1.4673      2.00000
    405       1.4730      2.00000
    406       1.4761      2.00000
    407       1.4979      2.00000
    408       1.5120      2.00000
    409       1.5231      2.00000
    410       1.5595      2.00000
    411       1.5677      2.00000
    412       1.5748      2.00000
    413       1.6001      2.00000
    414       1.6098      2.00000
    415       1.6313      2.00000
    416       1.6412      2.00000
    417       1.6580      2.00000
    418       1.6878      2.00000
    419       1.7036      2.00000
    420       1.7266      2.00000
    421       1.7313      2.00000
    422       1.7619      2.00000
    423       1.7664      2.00000
    424       1.8210      2.00000
    425       1.8273      2.00000
    426       1.8493      2.00000
    427       1.9007      2.00000
    428       1.9015      2.00000
    429       1.9232      2.00000
    430       1.9768      2.00000
    431       1.9820      2.00000
    432       1.9959      2.00000
    433       7.0148      0.00000
    434       7.6781      0.00000
    435       7.7306      0.00000
    436       8.1123      0.00000
    437       8.1598      0.00000
    438       8.2576      0.00000
    439       8.3649      0.00000
    440       8.4174      0.00000
    441       8.4450      0.00000
    442       8.4881      0.00000
    443       8.5118      0.00000
    444       8.5334      0.00000
    445       8.5694      0.00000
    446       8.5887      0.00000
    447       8.6067      0.00000
    448       8.6325      0.00000
    449       8.6999      0.00000
    450       8.7027      0.00000
    451       8.7363      0.00000
    452       8.7537      0.00000
    453       8.7687      0.00000
    454       8.7962      0.00000
    455       8.8353      0.00000
    456       8.8496      0.00000
    457       8.8790      0.00000
    458       8.8914      0.00000
    459       8.9143      0.00000
    460       8.9285      0.00000
    461       8.9336      0.00000
    462       8.9388      0.00000
    463       8.9636      0.00000
    464       8.9721      0.00000
    465       8.9875      0.00000
    466       8.9949      0.00000
    467       9.0309      0.00000
    468       9.0533      0.00000
    469       9.0764      0.00000
    470       9.1074      0.00000
    471       9.1338      0.00000
    472       9.1800      0.00000
    473       9.1897      0.00000
    474       9.2106      0.00000
    475       9.2194      0.00000
    476       9.2329      0.00000
    477       9.2345      0.00000
    478       9.2624      0.00000
    479       9.2679      0.00000
    480       9.2923      0.00000
    481       9.2973      0.00000
    482       9.3012      0.00000
    483       9.3137      0.00000
    484       9.3269      0.00000
    485       9.3551      0.00000
    486       9.3844      0.00000
    487       9.3926      0.00000
    488       9.4127      0.00000
    489       9.4342      0.00000
    490       9.4439      0.00000
    491       9.4625      0.00000
    492       9.4680      0.00000
    493       9.4803      0.00000
    494       9.4885      0.00000
    495       9.5051      0.00000
    496       9.5184      0.00000
    497       9.5270      0.00000
    498       9.5528      0.00000
    499       9.5615      0.00000
    500       9.5932      0.00000
    501       9.6092      0.00000
    502       9.6178      0.00000
    503       9.6272      0.00000
    504       9.6419      0.00000
    505       9.6525      0.00000
    506       9.6657      0.00000
    507       9.6773      0.00000
    508       9.6836      0.00000
    509       9.6867      0.00000
    510       9.7138      0.00000
    511       9.7247      0.00000
    512       9.7348      0.00000
    513       9.7589      0.00000
    514       9.7638      0.00000
    515       9.7823      0.00000
    516       9.7979      0.00000
    517       9.8074      0.00000
    518       9.8139      0.00000
    519       9.8304      0.00000
    520       9.8480      0.00000
    521       9.8592      0.00000
    522       9.8797      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3812      2.00000
      2     -36.2307      2.00000
      3     -36.1959      2.00000
      4     -36.1577      2.00000
      5     -36.1522      2.00000
      6     -36.0922      2.00000
      7     -36.0514      2.00000
      8     -36.0101      2.00000
      9     -35.9710      2.00000
     10     -35.9293      2.00000
     11     -35.9166      2.00000
     12     -35.8653      2.00000
     13     -35.8476      2.00000
     14     -35.8470      2.00000
     15     -35.8148      2.00000
     16     -35.8094      2.00000
     17     -35.7578      2.00000
     18     -35.7285      2.00000
     19     -35.6868      2.00000
     20     -35.6631      2.00000
     21     -35.6548      2.00000
     22     -35.5826      2.00000
     23     -35.5730      2.00000
     24     -35.5675      2.00000
     25     -35.5048      2.00000
     26     -35.5017      2.00000
     27     -35.4941      2.00000
     28     -35.4658      2.00000
     29     -35.4426      2.00000
     30     -35.4398      2.00000
     31     -18.6639      2.00000
     32     -18.6172      2.00000
     33     -18.5083      2.00000
     34     -18.4245      2.00000
     35     -18.3431      2.00000
     36     -18.3304      2.00000
     37     -18.2671      2.00000
     38     -18.2488      2.00000
     39     -18.2075      2.00000
     40     -18.1565      2.00000
     41     -18.1301      2.00000
     42     -18.0854      2.00000
     43     -18.0831      2.00000
     44     -18.0504      2.00000
     45     -18.0240      2.00000
     46     -18.0096      2.00000
     47     -17.9758      2.00000
     48     -17.9192      2.00000
     49     -17.8647      2.00000
     50     -17.6359      2.00000
     51     -17.6036      2.00000
     52     -17.5095      2.00000
     53     -17.4973      2.00000
     54     -17.4696      2.00000
     55     -17.4503      2.00000
     56     -17.4354      2.00000
     57     -17.3834      2.00000
     58     -17.3614      2.00000
     59     -17.3340      2.00000
     60     -17.3168      2.00000
     61     -17.3044      2.00000
     62     -17.2813      2.00000
     63     -17.2677      2.00000
     64     -17.2566      2.00000
     65     -17.2281      2.00000
     66     -17.2203      2.00000
     67     -17.2044      2.00000
     68     -17.2005      2.00000
     69     -17.1799      2.00000
     70     -17.1643      2.00000
     71     -17.1545      2.00000
     72     -17.1388      2.00000
     73     -17.1338      2.00000
     74     -17.1264      2.00000
     75     -17.1149      2.00000
     76     -17.1084      2.00000
     77     -17.0956      2.00000
     78     -17.0782      2.00000
     79     -17.0671      2.00000
     80     -17.0599      2.00000
     81     -17.0537      2.00000
     82     -17.0307      2.00000
     83     -17.0246      2.00000
     84     -17.0201      2.00000
     85     -17.0046      2.00000
     86     -16.9895      2.00000
     87     -16.9815      2.00000
     88     -16.9760      2.00000
     89     -16.9660      2.00000
     90     -16.9621      2.00000
     91     -16.9519      2.00000
     92     -16.9416      2.00000
     93     -16.9368      2.00000
     94     -16.9250      2.00000
     95     -16.9087      2.00000
     96     -16.8993      2.00000
     97     -16.8878      2.00000
     98     -16.8749      2.00000
     99     -16.8589      2.00000
    100     -16.8442      2.00000
    101     -16.8404      2.00000
    102     -16.8355      2.00000
    103     -16.8308      2.00000
    104     -16.8216      2.00000
    105     -16.8197      2.00000
    106     -16.8072      2.00000
    107     -16.7948      2.00000
    108     -16.7768      2.00000
    109     -16.7696      2.00000
    110     -16.7625      2.00000
    111     -16.7492      2.00000
    112     -16.7394      2.00000
    113     -16.7310      2.00000
    114     -16.7221      2.00000
    115     -16.7150      2.00000
    116     -16.7112      2.00000
    117     -16.7012      2.00000
    118     -16.6793      2.00000
    119     -16.6667      2.00000
    120     -16.6534      2.00000
    121     -16.6320      2.00000
    122     -16.6258      2.00000
    123     -16.6082      2.00000
    124     -16.6028      2.00000
    125     -16.5997      2.00000
    126     -16.5859      2.00000
    127     -16.5828      2.00000
    128     -16.5699      2.00000
    129     -16.5583      2.00000
    130     -16.5506      2.00000
    131     -16.5378      2.00000
    132     -16.5096      2.00000
    133     -16.4843      2.00000
    134     -16.4681      2.00000
    135     -16.4423      2.00000
    136     -16.4147      2.00000
    137     -16.3975      2.00000
    138     -16.3762      2.00000
    139     -16.3563      2.00000
    140     -15.7530      2.00000
    141     -15.7104      2.00000
    142     -15.6870      2.00000
    143     -15.6123      2.00000
    144     -15.5532      2.00000
    145     -15.5116      2.00000
    146     -15.4937      2.00000
    147     -15.4821      2.00000
    148     -15.4492      2.00000
    149     -15.4154      2.00000
    150     -15.4074      2.00000
    151     -15.3793      2.00000
    152     -15.3721      2.00000
    153     -15.3604      2.00000
    154     -15.3390      2.00000
    155     -15.3239      2.00000
    156     -15.3099      2.00000
    157     -15.2919      2.00000
    158     -15.2658      2.00000
    159     -15.2538      2.00000
    160     -15.2315      2.00000
    161     -15.2219      2.00000
    162     -15.2078      2.00000
    163     -15.1971      2.00000
    164     -15.1905      2.00000
    165     -15.1794      2.00000
    166     -15.1548      2.00000
    167     -15.1528      2.00000
    168     -15.1450      2.00000
    169     -15.1279      2.00000
    170     -15.1188      2.00000
    171     -15.0936      2.00000
    172     -15.0796      2.00000
    173     -15.0672      2.00000
    174     -15.0619      2.00000
    175     -15.0574      2.00000
    176     -15.0482      2.00000
    177     -15.0224      2.00000
    178     -15.0122      2.00000
    179     -15.0044      2.00000
    180     -14.9784      2.00000
    181     -14.9613      2.00000
    182     -14.9525      2.00000
    183     -14.9370      2.00000
    184     -14.9240      2.00000
    185     -14.9010      2.00000
    186     -14.8961      2.00000
    187     -14.8759      2.00000
    188     -14.8634      2.00000
    189     -14.8439      2.00000
    190     -14.8370      2.00000
    191     -14.8030      2.00000
    192     -14.7830      2.00000
    193     -14.7671      2.00000
    194     -14.7451      2.00000
    195     -14.6470      2.00000
    196     -14.6210      2.00000
    197     -14.5274      2.00000
    198     -14.4728      2.00000
    199      -6.2609      2.00000
    200      -5.3856      2.00000
    201      -5.2868      2.00000
    202      -5.2026      2.00000
    203      -5.1213      2.00000
    204      -5.0527      2.00000
    205      -5.0224      2.00000
    206      -4.9909      2.00000
    207      -4.9525      2.00000
    208      -4.9204      2.00000
    209      -4.9024      2.00000
    210      -4.8191      2.00000
    211      -4.8013      2.00000
    212      -4.7750      2.00000
    213      -4.7128      2.00000
    214      -4.6849      2.00000
    215      -4.6670      2.00000
    216      -4.6130      2.00000
    217      -4.5460      2.00000
    218      -3.5879      2.00000
    219      -3.4214      2.00000
    220      -3.3489      2.00000
    221      -3.2691      2.00000
    222      -3.1558      2.00000
    223      -3.1391      2.00000
    224      -3.1218      2.00000
    225      -3.1084      2.00000
    226      -3.0780      2.00000
    227      -3.0334      2.00000
    228      -3.0116      2.00000
    229      -2.9774      2.00000
    230      -2.9735      2.00000
    231      -2.9518      2.00000
    232      -2.9253      2.00000
    233      -2.9097      2.00000
    234      -2.8777      2.00000
    235      -2.8461      2.00000
    236      -2.8387      2.00000
    237      -2.8109      2.00000
    238      -2.7937      2.00000
    239      -2.7668      2.00000
    240      -2.7577      2.00000
    241      -2.7460      2.00000
    242      -2.7402      2.00000
    243      -2.7188      2.00000
    244      -2.7069      2.00000
    245      -2.6797      2.00000
    246      -2.6740      2.00000
    247      -2.6502      2.00000
    248      -2.6218      2.00000
    249      -2.6076      2.00000
    250      -2.6023      2.00000
    251      -2.5817      2.00000
    252      -2.5643      2.00000
    253      -2.5431      2.00000
    254      -2.5274      2.00000
    255      -2.5126      2.00000
    256      -2.5095      2.00000
    257      -2.4968      2.00000
    258      -2.4594      2.00000
    259      -2.4496      2.00000
    260      -2.4046      2.00000
    261      -2.3904      2.00000
    262      -2.3821      2.00000
    263      -2.3621      2.00000
    264      -2.3389      2.00000
    265      -2.3287      2.00000
    266      -2.2894      2.00000
    267      -2.2675      2.00000
    268      -2.2384      2.00000
    269      -2.2249      2.00000
    270      -2.2199      2.00000
    271      -2.1795      2.00000
    272      -2.1462      2.00000
    273      -2.1262      2.00000
    274      -2.0966      2.00000
    275      -2.0640      2.00000
    276      -1.9474      2.00000
    277      -1.6350      2.00000
    278      -1.3433      2.00000
    279      -1.2010      2.00000
    280      -1.0844      2.00000
    281      -1.0775      2.00000
    282      -1.0116      2.00000
    283      -0.9784      2.00000
    284      -0.9557      2.00000
    285      -0.9257      2.00000
    286      -0.8683      2.00000
    287      -0.8258      2.00000
    288      -0.8160      2.00000
    289      -0.8094      2.00000
    290      -0.7747      2.00000
    291      -0.7701      2.00000
    292      -0.7412      2.00000
    293      -0.7186      2.00000
    294      -0.7145      2.00000
    295      -0.6772      2.00000
    296      -0.6685      2.00000
    297      -0.6583      2.00000
    298      -0.6365      2.00000
    299      -0.6174      2.00000
    300      -0.6050      2.00000
    301      -0.5913      2.00000
    302      -0.5708      2.00000
    303      -0.5533      2.00000
    304      -0.5342      2.00000
    305      -0.5175      2.00000
    306      -0.4877      2.00000
    307      -0.4792      2.00000
    308      -0.4548      2.00000
    309      -0.4470      2.00000
    310      -0.4255      2.00000
    311      -0.3926      2.00000
    312      -0.3922      2.00000
    313      -0.3704      2.00000
    314      -0.3662      2.00000
    315      -0.3554      2.00000
    316      -0.3265      2.00000
    317      -0.3177      2.00000
    318      -0.3124      2.00000
    319      -0.3017      2.00000
    320      -0.2926      2.00000
    321      -0.2637      2.00000
    322      -0.2397      2.00000
    323      -0.2352      2.00000
    324      -0.2280      2.00000
    325      -0.2177      2.00000
    326      -0.2066      2.00000
    327      -0.1806      2.00000
    328      -0.1605      2.00000
    329      -0.1558      2.00000
    330      -0.1321      2.00000
    331      -0.1260      2.00000
    332      -0.1111      2.00000
    333      -0.0764      2.00000
    334      -0.0623      2.00000
    335      -0.0522      2.00000
    336      -0.0151      2.00000
    337      -0.0001      2.00000
    338       0.0079      2.00000
    339       0.0349      2.00000
    340       0.0386      2.00000
    341       0.0539      2.00000
    342       0.0816      2.00000
    343       0.0886      2.00000
    344       0.1161      2.00000
    345       0.1510      2.00000
    346       0.1590      2.00000
    347       0.1954      2.00000
    348       0.2096      2.00000
    349       0.2148      2.00000
    350       0.2317      2.00000
    351       0.2480      2.00000
    352       0.2765      2.00000
    353       0.2937      2.00000
    354       0.3234      2.00000
    355       0.3291      2.00000
    356       0.3713      2.00000
    357       0.4058      2.00000
    358       0.4142      2.00000
    359       0.4468      2.00000
    360       0.4630      2.00000
    361       0.4776      2.00000
    362       0.5163      2.00000
    363       0.5373      2.00000
    364       0.5680      2.00000
    365       0.6262      2.00000
    366       0.6715      2.00000
    367       0.6915      2.00000
    368       0.7048      2.00000
    369       0.7097      2.00000
    370       0.7449      2.00000
    371       0.8249      2.00000
    372       0.8775      2.00000
    373       0.9145      2.00000
    374       0.9501      2.00000
    375       0.9764      2.00000
    376       0.9878      2.00000
    377       1.0454      2.00000
    378       1.0595      2.00000
    379       1.0742      2.00000
    380       1.0891      2.00000
    381       1.1056      2.00000
    382       1.1205      2.00000
    383       1.1329      2.00000
    384       1.1647      2.00000
    385       1.1957      2.00000
    386       1.2112      2.00000
    387       1.2206      2.00000
    388       1.2382      2.00000
    389       1.2444      2.00000
    390       1.2605      2.00000
    391       1.2679      2.00000
    392       1.2801      2.00000
    393       1.2954      2.00000
    394       1.3130      2.00000
    395       1.3223      2.00000
    396       1.3292      2.00000
    397       1.3506      2.00000
    398       1.3696      2.00000
    399       1.3955      2.00000
    400       1.4028      2.00000
    401       1.4063      2.00000
    402       1.4248      2.00000
    403       1.4450      2.00000
    404       1.4515      2.00000
    405       1.4607      2.00000
    406       1.4654      2.00000
    407       1.4855      2.00000
    408       1.5003      2.00000
    409       1.5088      2.00000
    410       1.5151      2.00000
    411       1.5582      2.00000
    412       1.5618      2.00000
    413       1.5847      2.00000
    414       1.5890      2.00000
    415       1.6022      2.00000
    416       1.6139      2.00000
    417       1.6271      2.00000
    418       1.6474      2.00000
    419       1.6782      2.00000
    420       1.7114      2.00000
    421       1.7216      2.00000
    422       1.7389      2.00000
    423       1.7487      2.00000
    424       1.7628      2.00000
    425       1.7733      2.00000
    426       1.7992      2.00000
    427       1.8291      2.00000
    428       1.8804      2.00000
    429       1.9233      2.00000
    430       1.9379      2.00000
    431       1.9928      2.00000
    432       2.0306      2.00000
    433       7.5951      0.00000
    434       7.9539      0.00000
    435       8.0522      0.00000
    436       8.1009      0.00000
    437       8.1765      0.00000
    438       8.2051      0.00000
    439       8.2833      0.00000
    440       8.3912      0.00000
    441       8.3945      0.00000
    442       8.4506      0.00000
    443       8.4778      0.00000
    444       8.4981      0.00000
    445       8.5528      0.00000
    446       8.5989      0.00000
    447       8.6124      0.00000
    448       8.6410      0.00000
    449       8.6524      0.00000
    450       8.6740      0.00000
    451       8.6929      0.00000
    452       8.7489      0.00000
    453       8.7730      0.00000
    454       8.8058      0.00000
    455       8.8101      0.00000
    456       8.8197      0.00000
    457       8.8483      0.00000
    458       8.8705      0.00000
    459       8.8906      0.00000
    460       8.9111      0.00000
    461       8.9232      0.00000
    462       8.9679      0.00000
    463       8.9880      0.00000
    464       8.9978      0.00000
    465       9.0184      0.00000
    466       9.0523      0.00000
    467       9.0788      0.00000
    468       9.0909      0.00000
    469       9.1120      0.00000
    470       9.1224      0.00000
    471       9.1502      0.00000
    472       9.1588      0.00000
    473       9.1650      0.00000
    474       9.1718      0.00000
    475       9.2022      0.00000
    476       9.2146      0.00000
    477       9.2425      0.00000
    478       9.2500      0.00000
    479       9.2595      0.00000
    480       9.2845      0.00000
    481       9.2890      0.00000
    482       9.2962      0.00000
    483       9.3058      0.00000
    484       9.3282      0.00000
    485       9.3493      0.00000
    486       9.3590      0.00000
    487       9.3684      0.00000
    488       9.3855      0.00000
    489       9.3956      0.00000
    490       9.4106      0.00000
    491       9.4295      0.00000
    492       9.4383      0.00000
    493       9.4531      0.00000
    494       9.4709      0.00000
    495       9.4970      0.00000
    496       9.5057      0.00000
    497       9.5234      0.00000
    498       9.5376      0.00000
    499       9.5401      0.00000
    500       9.5666      0.00000
    501       9.5773      0.00000
    502       9.5837      0.00000
    503       9.5941      0.00000
    504       9.5980      0.00000
    505       9.6196      0.00000
    506       9.6309      0.00000
    507       9.6495      0.00000
    508       9.6580      0.00000
    509       9.6725      0.00000
    510       9.6776      0.00000
    511       9.6859      0.00000
    512       9.7037      0.00000
    513       9.7098      0.00000
    514       9.7296      0.00000
    515       9.7565      0.00000
    516       9.7630      0.00000
    517       9.7935      0.00000
    518       9.8096      0.00000
    519       9.8249      0.00000
    520       9.8341      0.00000
    521       9.8525      0.00000
    522       9.8715      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3812      2.00000
      2     -36.2307      2.00000
      3     -36.1959      2.00000
      4     -36.1577      2.00000
      5     -36.1522      2.00000
      6     -36.0922      2.00000
      7     -36.0514      2.00000
      8     -36.0101      2.00000
      9     -35.9710      2.00000
     10     -35.9293      2.00000
     11     -35.9166      2.00000
     12     -35.8653      2.00000
     13     -35.8476      2.00000
     14     -35.8470      2.00000
     15     -35.8148      2.00000
     16     -35.8094      2.00000
     17     -35.7578      2.00000
     18     -35.7285      2.00000
     19     -35.6868      2.00000
     20     -35.6631      2.00000
     21     -35.6548      2.00000
     22     -35.5826      2.00000
     23     -35.5730      2.00000
     24     -35.5675      2.00000
     25     -35.5048      2.00000
     26     -35.5017      2.00000
     27     -35.4941      2.00000
     28     -35.4658      2.00000
     29     -35.4426      2.00000
     30     -35.4398      2.00000
     31     -18.6732      2.00000
     32     -18.5705      2.00000
     33     -18.5477      2.00000
     34     -18.4131      2.00000
     35     -18.3643      2.00000
     36     -18.3264      2.00000
     37     -18.2620      2.00000
     38     -18.2523      2.00000
     39     -18.2048      2.00000
     40     -18.1584      2.00000
     41     -18.1383      2.00000
     42     -18.0872      2.00000
     43     -18.0751      2.00000
     44     -18.0508      2.00000
     45     -18.0244      2.00000
     46     -18.0048      2.00000
     47     -17.9767      2.00000
     48     -17.9260      2.00000
     49     -17.8639      2.00000
     50     -17.6144      2.00000
     51     -17.5847      2.00000
     52     -17.5281      2.00000
     53     -17.5067      2.00000
     54     -17.4495      2.00000
     55     -17.4316      2.00000
     56     -17.4115      2.00000
     57     -17.4100      2.00000
     58     -17.3633      2.00000
     59     -17.3565      2.00000
     60     -17.3302      2.00000
     61     -17.3155      2.00000
     62     -17.2939      2.00000
     63     -17.2661      2.00000
     64     -17.2478      2.00000
     65     -17.2319      2.00000
     66     -17.2158      2.00000
     67     -17.2041      2.00000
     68     -17.2038      2.00000
     69     -17.1952      2.00000
     70     -17.1654      2.00000
     71     -17.1441      2.00000
     72     -17.1384      2.00000
     73     -17.1302      2.00000
     74     -17.1190      2.00000
     75     -17.1118      2.00000
     76     -17.1043      2.00000
     77     -17.0878      2.00000
     78     -17.0790      2.00000
     79     -17.0699      2.00000
     80     -17.0655      2.00000
     81     -17.0432      2.00000
     82     -17.0348      2.00000
     83     -17.0275      2.00000
     84     -17.0172      2.00000
     85     -17.0005      2.00000
     86     -16.9998      2.00000
     87     -16.9896      2.00000
     88     -16.9788      2.00000
     89     -16.9658      2.00000
     90     -16.9598      2.00000
     91     -16.9485      2.00000
     92     -16.9417      2.00000
     93     -16.9349      2.00000
     94     -16.9236      2.00000
     95     -16.9099      2.00000
     96     -16.8931      2.00000
     97     -16.8882      2.00000
     98     -16.8844      2.00000
     99     -16.8706      2.00000
    100     -16.8508      2.00000
    101     -16.8398      2.00000
    102     -16.8327      2.00000
    103     -16.8296      2.00000
    104     -16.8228      2.00000
    105     -16.8144      2.00000
    106     -16.8045      2.00000
    107     -16.7973      2.00000
    108     -16.7695      2.00000
    109     -16.7670      2.00000
    110     -16.7524      2.00000
    111     -16.7465      2.00000
    112     -16.7412      2.00000
    113     -16.7292      2.00000
    114     -16.7185      2.00000
    115     -16.7110      2.00000
    116     -16.7064      2.00000
    117     -16.7022      2.00000
    118     -16.6938      2.00000
    119     -16.6732      2.00000
    120     -16.6511      2.00000
    121     -16.6376      2.00000
    122     -16.6247      2.00000
    123     -16.6130      2.00000
    124     -16.6008      2.00000
    125     -16.5950      2.00000
    126     -16.5895      2.00000
    127     -16.5821      2.00000
    128     -16.5653      2.00000
    129     -16.5542      2.00000
    130     -16.5516      2.00000
    131     -16.5361      2.00000
    132     -16.5098      2.00000
    133     -16.4878      2.00000
    134     -16.4655      2.00000
    135     -16.4407      2.00000
    136     -16.4094      2.00000
    137     -16.3985      2.00000
    138     -16.3824      2.00000
    139     -16.3521      2.00000
    140     -15.7405      2.00000
    141     -15.6944      2.00000
    142     -15.6816      2.00000
    143     -15.6266      2.00000
    144     -15.5614      2.00000
    145     -15.5071      2.00000
    146     -15.5004      2.00000
    147     -15.4874      2.00000
    148     -15.4403      2.00000
    149     -15.4296      2.00000
    150     -15.4244      2.00000
    151     -15.3865      2.00000
    152     -15.3642      2.00000
    153     -15.3501      2.00000
    154     -15.3477      2.00000
    155     -15.3313      2.00000
    156     -15.3065      2.00000
    157     -15.2886      2.00000
    158     -15.2724      2.00000
    159     -15.2561      2.00000
    160     -15.2233      2.00000
    161     -15.2131      2.00000
    162     -15.2072      2.00000
    163     -15.1943      2.00000
    164     -15.1861      2.00000
    165     -15.1857      2.00000
    166     -15.1628      2.00000
    167     -15.1513      2.00000
    168     -15.1445      2.00000
    169     -15.1214      2.00000
    170     -15.1141      2.00000
    171     -15.1009      2.00000
    172     -15.0840      2.00000
    173     -15.0619      2.00000
    174     -15.0596      2.00000
    175     -15.0550      2.00000
    176     -15.0538      2.00000
    177     -15.0156      2.00000
    178     -15.0121      2.00000
    179     -15.0034      2.00000
    180     -14.9769      2.00000
    181     -14.9628      2.00000
    182     -14.9489      2.00000
    183     -14.9394      2.00000
    184     -14.9192      2.00000
    185     -14.9026      2.00000
    186     -14.8997      2.00000
    187     -14.8792      2.00000
    188     -14.8600      2.00000
    189     -14.8465      2.00000
    190     -14.8389      2.00000
    191     -14.8019      2.00000
    192     -14.7798      2.00000
    193     -14.7701      2.00000
    194     -14.7435      2.00000
    195     -14.6472      2.00000
    196     -14.6213      2.00000
    197     -14.5276      2.00000
    198     -14.4728      2.00000
    199      -6.2585      2.00000
    200      -5.3773      2.00000
    201      -5.2813      2.00000
    202      -5.2274      2.00000
    203      -5.1230      2.00000
    204      -5.0496      2.00000
    205      -5.0113      2.00000
    206      -4.9895      2.00000
    207      -4.9512      2.00000
    208      -4.9239      2.00000
    209      -4.9051      2.00000
    210      -4.8142      2.00000
    211      -4.8014      2.00000
    212      -4.7739      2.00000
    213      -4.7067      2.00000
    214      -4.6873      2.00000
    215      -4.6690      2.00000
    216      -4.6159      2.00000
    217      -4.5473      2.00000
    218      -3.5700      2.00000
    219      -3.3947      2.00000
    220      -3.2881      2.00000
    221      -3.2870      2.00000
    222      -3.1664      2.00000
    223      -3.1514      2.00000
    224      -3.1469      2.00000
    225      -3.1201      2.00000
    226      -3.0782      2.00000
    227      -3.0382      2.00000
    228      -3.0136      2.00000
    229      -2.9770      2.00000
    230      -2.9728      2.00000
    231      -2.9651      2.00000
    232      -2.9619      2.00000
    233      -2.9215      2.00000
    234      -2.8920      2.00000
    235      -2.8805      2.00000
    236      -2.8269      2.00000
    237      -2.8061      2.00000
    238      -2.7980      2.00000
    239      -2.7682      2.00000
    240      -2.7540      2.00000
    241      -2.7410      2.00000
    242      -2.7214      2.00000
    243      -2.7152      2.00000
    244      -2.7081      2.00000
    245      -2.6881      2.00000
    246      -2.6829      2.00000
    247      -2.6622      2.00000
    248      -2.6394      2.00000
    249      -2.6247      2.00000
    250      -2.5984      2.00000
    251      -2.5804      2.00000
    252      -2.5526      2.00000
    253      -2.5351      2.00000
    254      -2.5315      2.00000
    255      -2.5056      2.00000
    256      -2.4929      2.00000
    257      -2.4842      2.00000
    258      -2.4559      2.00000
    259      -2.4240      2.00000
    260      -2.4109      2.00000
    261      -2.3921      2.00000
    262      -2.3842      2.00000
    263      -2.3645      2.00000
    264      -2.3349      2.00000
    265      -2.2987      2.00000
    266      -2.2924      2.00000
    267      -2.2823      2.00000
    268      -2.2335      2.00000
    269      -2.2230      2.00000
    270      -2.2154      2.00000
    271      -2.1744      2.00000
    272      -2.1455      2.00000
    273      -2.1236      2.00000
    274      -2.0986      2.00000
    275      -2.0642      2.00000
    276      -1.9476      2.00000
    277      -1.6350      2.00000
    278      -1.2814      2.00000
    279      -1.1971      2.00000
    280      -1.1167      2.00000
    281      -1.0860      2.00000
    282      -1.0293      2.00000
    283      -0.9624      2.00000
    284      -0.9521      2.00000
    285      -0.9333      2.00000
    286      -0.8708      2.00000
    287      -0.8491      2.00000
    288      -0.8171      2.00000
    289      -0.8100      2.00000
    290      -0.7869      2.00000
    291      -0.7582      2.00000
    292      -0.7356      2.00000
    293      -0.7254      2.00000
    294      -0.7121      2.00000
    295      -0.6923      2.00000
    296      -0.6826      2.00000
    297      -0.6487      2.00000
    298      -0.6244      2.00000
    299      -0.6173      2.00000
    300      -0.6070      2.00000
    301      -0.5752      2.00000
    302      -0.5728      2.00000
    303      -0.5550      2.00000
    304      -0.5341      2.00000
    305      -0.5296      2.00000
    306      -0.4874      2.00000
    307      -0.4693      2.00000
    308      -0.4645      2.00000
    309      -0.4568      2.00000
    310      -0.4283      2.00000
    311      -0.4058      2.00000
    312      -0.4006      2.00000
    313      -0.3695      2.00000
    314      -0.3645      2.00000
    315      -0.3509      2.00000
    316      -0.3327      2.00000
    317      -0.3196      2.00000
    318      -0.3109      2.00000
    319      -0.2969      2.00000
    320      -0.2787      2.00000
    321      -0.2755      2.00000
    322      -0.2450      2.00000
    323      -0.2397      2.00000
    324      -0.2356      2.00000
    325      -0.2184      2.00000
    326      -0.2049      2.00000
    327      -0.1731      2.00000
    328      -0.1559      2.00000
    329      -0.1385      2.00000
    330      -0.1353      2.00000
    331      -0.1325      2.00000
    332      -0.1200      2.00000
    333      -0.0762      2.00000
    334      -0.0598      2.00000
    335      -0.0383      2.00000
    336      -0.0193      2.00000
    337      -0.0033      2.00000
    338       0.0026      2.00000
    339       0.0264      2.00000
    340       0.0437      2.00000
    341       0.0571      2.00000
    342       0.0745      2.00000
    343       0.0853      2.00000
    344       0.1287      2.00000
    345       0.1563      2.00000
    346       0.1750      2.00000
    347       0.1828      2.00000
    348       0.2058      2.00000
    349       0.2217      2.00000
    350       0.2385      2.00000
    351       0.2540      2.00000
    352       0.2717      2.00000
    353       0.3027      2.00000
    354       0.3245      2.00000
    355       0.3313      2.00000
    356       0.3685      2.00000
    357       0.3934      2.00000
    358       0.4163      2.00000
    359       0.4404      2.00000
    360       0.4652      2.00000
    361       0.4852      2.00000
    362       0.5096      2.00000
    363       0.5339      2.00000
    364       0.5641      2.00000
    365       0.6284      2.00000
    366       0.6757      2.00000
    367       0.6871      2.00000
    368       0.7088      2.00000
    369       0.7148      2.00000
    370       0.7661      2.00000
    371       0.8285      2.00000
    372       0.8611      2.00000
    373       0.9180      2.00000
    374       0.9626      2.00000
    375       0.9825      2.00000
    376       1.0165      2.00000
    377       1.0320      2.00000
    378       1.0533      2.00000
    379       1.0761      2.00000
    380       1.0806      2.00000
    381       1.1095      2.00000
    382       1.1174      2.00000
    383       1.1402      2.00000
    384       1.1636      2.00000
    385       1.1834      2.00000
    386       1.2035      2.00000
    387       1.2186      2.00000
    388       1.2305      2.00000
    389       1.2546      2.00000
    390       1.2620      2.00000
    391       1.2732      2.00000
    392       1.2855      2.00000
    393       1.2938      2.00000
    394       1.3178      2.00000
    395       1.3297      2.00000
    396       1.3401      2.00000
    397       1.3561      2.00000
    398       1.3823      2.00000
    399       1.3982      2.00000
    400       1.4026      2.00000
    401       1.4101      2.00000
    402       1.4193      2.00000
    403       1.4285      2.00000
    404       1.4461      2.00000
    405       1.4651      2.00000
    406       1.4730      2.00000
    407       1.4818      2.00000
    408       1.4888      2.00000
    409       1.4966      2.00000
    410       1.5069      2.00000
    411       1.5491      2.00000
    412       1.5571      2.00000
    413       1.5782      2.00000
    414       1.5871      2.00000
    415       1.5983      2.00000
    416       1.6195      2.00000
    417       1.6277      2.00000
    418       1.6684      2.00000
    419       1.6799      2.00000
    420       1.7157      2.00000
    421       1.7242      2.00000
    422       1.7301      2.00000
    423       1.7463      2.00000
    424       1.7620      2.00000
    425       1.7778      2.00000
    426       1.8010      2.00000
    427       1.8293      2.00000
    428       1.8823      2.00000
    429       1.9180      2.00000
    430       1.9399      2.00000
    431       1.9951      2.00000
    432       2.0311      2.00000
    433       7.6215      0.00000
    434       7.9481      0.00000
    435       8.0718      0.00000
    436       8.1143      0.00000
    437       8.1300      0.00000
    438       8.1851      0.00000
    439       8.3069      0.00000
    440       8.3892      0.00000
    441       8.4032      0.00000
    442       8.4313      0.00000
    443       8.4597      0.00000
    444       8.4801      0.00000
    445       8.5234      0.00000
    446       8.5799      0.00000
    447       8.6149      0.00000
    448       8.6201      0.00000
    449       8.6467      0.00000
    450       8.7079      0.00000
    451       8.7373      0.00000
    452       8.7681      0.00000
    453       8.7901      0.00000
    454       8.7952      0.00000
    455       8.8189      0.00000
    456       8.8299      0.00000
    457       8.8506      0.00000
    458       8.9025      0.00000
    459       8.9126      0.00000
    460       8.9173      0.00000
    461       8.9461      0.00000
    462       8.9560      0.00000
    463       8.9715      0.00000
    464       8.9952      0.00000
    465       9.0294      0.00000
    466       9.0427      0.00000
    467       9.0690      0.00000
    468       9.0791      0.00000
    469       9.1044      0.00000
    470       9.1228      0.00000
    471       9.1294      0.00000
    472       9.1402      0.00000
    473       9.1611      0.00000
    474       9.1828      0.00000
    475       9.1955      0.00000
    476       9.2057      0.00000
    477       9.2411      0.00000
    478       9.2442      0.00000
    479       9.2589      0.00000
    480       9.2807      0.00000
    481       9.2858      0.00000
    482       9.3021      0.00000
    483       9.3118      0.00000
    484       9.3267      0.00000
    485       9.3392      0.00000
    486       9.3531      0.00000
    487       9.3618      0.00000
    488       9.3789      0.00000
    489       9.3823      0.00000
    490       9.4082      0.00000
    491       9.4276      0.00000
    492       9.4531      0.00000
    493       9.4599      0.00000
    494       9.4711      0.00000
    495       9.4902      0.00000
    496       9.5043      0.00000
    497       9.5162      0.00000
    498       9.5316      0.00000
    499       9.5460      0.00000
    500       9.5526      0.00000
    501       9.5721      0.00000
    502       9.5830      0.00000
    503       9.5837      0.00000
    504       9.5986      0.00000
    505       9.6173      0.00000
    506       9.6246      0.00000
    507       9.6390      0.00000
    508       9.6546      0.00000
    509       9.6592      0.00000
    510       9.6663      0.00000
    511       9.6853      0.00000
    512       9.6943      0.00000
    513       9.7136      0.00000
    514       9.7364      0.00000
    515       9.7526      0.00000
    516       9.7746      0.00000
    517       9.7925      0.00000
    518       9.8031      0.00000
    519       9.8056      0.00000
    520       9.8458      0.00000
    521       9.8556      0.00000
    522       9.8653      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3812      2.00000
      2     -36.2307      2.00000
      3     -36.1959      2.00000
      4     -36.1577      2.00000
      5     -36.1522      2.00000
      6     -36.0922      2.00000
      7     -36.0514      2.00000
      8     -36.0101      2.00000
      9     -35.9710      2.00000
     10     -35.9293      2.00000
     11     -35.9166      2.00000
     12     -35.8653      2.00000
     13     -35.8476      2.00000
     14     -35.8470      2.00000
     15     -35.8148      2.00000
     16     -35.8094      2.00000
     17     -35.7578      2.00000
     18     -35.7285      2.00000
     19     -35.6868      2.00000
     20     -35.6631      2.00000
     21     -35.6548      2.00000
     22     -35.5826      2.00000
     23     -35.5730      2.00000
     24     -35.5675      2.00000
     25     -35.5048      2.00000
     26     -35.5017      2.00000
     27     -35.4941      2.00000
     28     -35.4658      2.00000
     29     -35.4426      2.00000
     30     -35.4398      2.00000
     31     -18.6536      2.00000
     32     -18.5710      2.00000
     33     -18.5576      2.00000
     34     -18.4275      2.00000
     35     -18.3353      2.00000
     36     -18.3262      2.00000
     37     -18.2709      2.00000
     38     -18.2467      2.00000
     39     -18.2107      2.00000
     40     -18.1683      2.00000
     41     -18.1606      2.00000
     42     -18.0866      2.00000
     43     -18.0757      2.00000
     44     -18.0543      2.00000
     45     -18.0258      2.00000
     46     -18.0041      2.00000
     47     -17.9806      2.00000
     48     -17.9256      2.00000
     49     -17.8617      2.00000
     50     -17.6328      2.00000
     51     -17.5428      2.00000
     52     -17.5132      2.00000
     53     -17.5033      2.00000
     54     -17.4962      2.00000
     55     -17.4556      2.00000
     56     -17.3886      2.00000
     57     -17.3732      2.00000
     58     -17.3473      2.00000
     59     -17.3298      2.00000
     60     -17.3228      2.00000
     61     -17.3000      2.00000
     62     -17.2993      2.00000
     63     -17.2793      2.00000
     64     -17.2746      2.00000
     65     -17.2411      2.00000
     66     -17.2269      2.00000
     67     -17.2063      2.00000
     68     -17.2023      2.00000
     69     -17.1915      2.00000
     70     -17.1735      2.00000
     71     -17.1520      2.00000
     72     -17.1416      2.00000
     73     -17.1306      2.00000
     74     -17.1228      2.00000
     75     -17.1055      2.00000
     76     -17.0979      2.00000
     77     -17.0953      2.00000
     78     -17.0739      2.00000
     79     -17.0660      2.00000
     80     -17.0542      2.00000
     81     -17.0527      2.00000
     82     -17.0406      2.00000
     83     -17.0299      2.00000
     84     -17.0164      2.00000
     85     -17.0035      2.00000
     86     -16.9918      2.00000
     87     -16.9813      2.00000
     88     -16.9756      2.00000
     89     -16.9640      2.00000
     90     -16.9611      2.00000
     91     -16.9578      2.00000
     92     -16.9417      2.00000
     93     -16.9375      2.00000
     94     -16.9238      2.00000
     95     -16.8995      2.00000
     96     -16.8923      2.00000
     97     -16.8858      2.00000
     98     -16.8808      2.00000
     99     -16.8692      2.00000
    100     -16.8608      2.00000
    101     -16.8443      2.00000
    102     -16.8418      2.00000
    103     -16.8317      2.00000
    104     -16.8232      2.00000
    105     -16.8133      2.00000
    106     -16.8074      2.00000
    107     -16.7873      2.00000
    108     -16.7726      2.00000
    109     -16.7637      2.00000
    110     -16.7551      2.00000
    111     -16.7456      2.00000
    112     -16.7431      2.00000
    113     -16.7261      2.00000
    114     -16.7190      2.00000
    115     -16.7138      2.00000
    116     -16.7104      2.00000
    117     -16.7039      2.00000
    118     -16.6854      2.00000
    119     -16.6688      2.00000
    120     -16.6401      2.00000
    121     -16.6397      2.00000
    122     -16.6276      2.00000
    123     -16.6141      2.00000
    124     -16.6045      2.00000
    125     -16.5962      2.00000
    126     -16.5869      2.00000
    127     -16.5835      2.00000
    128     -16.5711      2.00000
    129     -16.5519      2.00000
    130     -16.5492      2.00000
    131     -16.5388      2.00000
    132     -16.5111      2.00000
    133     -16.4828      2.00000
    134     -16.4642      2.00000
    135     -16.4464      2.00000
    136     -16.4117      2.00000
    137     -16.3977      2.00000
    138     -16.3788      2.00000
    139     -16.3537      2.00000
    140     -15.7686      2.00000
    141     -15.6887      2.00000
    142     -15.6605      2.00000
    143     -15.6178      2.00000
    144     -15.5630      2.00000
    145     -15.5123      2.00000
    146     -15.5020      2.00000
    147     -15.4806      2.00000
    148     -15.4537      2.00000
    149     -15.4392      2.00000
    150     -15.4073      2.00000
    151     -15.3761      2.00000
    152     -15.3549      2.00000
    153     -15.3442      2.00000
    154     -15.3381      2.00000
    155     -15.3321      2.00000
    156     -15.3171      2.00000
    157     -15.2901      2.00000
    158     -15.2636      2.00000
    159     -15.2543      2.00000
    160     -15.2334      2.00000
    161     -15.2225      2.00000
    162     -15.2093      2.00000
    163     -15.1929      2.00000
    164     -15.1913      2.00000
    165     -15.1869      2.00000
    166     -15.1600      2.00000
    167     -15.1475      2.00000
    168     -15.1447      2.00000
    169     -15.1310      2.00000
    170     -15.1203      2.00000
    171     -15.0938      2.00000
    172     -15.0834      2.00000
    173     -15.0673      2.00000
    174     -15.0582      2.00000
    175     -15.0540      2.00000
    176     -15.0527      2.00000
    177     -15.0182      2.00000
    178     -15.0126      2.00000
    179     -15.0072      2.00000
    180     -14.9772      2.00000
    181     -14.9663      2.00000
    182     -14.9481      2.00000
    183     -14.9337      2.00000
    184     -14.9256      2.00000
    185     -14.8988      2.00000
    186     -14.8964      2.00000
    187     -14.8817      2.00000
    188     -14.8640      2.00000
    189     -14.8418      2.00000
    190     -14.8384      2.00000
    191     -14.8037      2.00000
    192     -14.7783      2.00000
    193     -14.7710      2.00000
    194     -14.7444      2.00000
    195     -14.6465      2.00000
    196     -14.6210      2.00000
    197     -14.5273      2.00000
    198     -14.4729      2.00000
    199      -6.2531      2.00000
    200      -5.4019      2.00000
    201      -5.2841      2.00000
    202      -5.1908      2.00000
    203      -5.1347      2.00000
    204      -5.0494      2.00000
    205      -5.0061      2.00000
    206      -4.9972      2.00000
    207      -4.9535      2.00000
    208      -4.9231      2.00000
    209      -4.9020      2.00000
    210      -4.8165      2.00000
    211      -4.7954      2.00000
    212      -4.7827      2.00000
    213      -4.7082      2.00000
    214      -4.6889      2.00000
    215      -4.6642      2.00000
    216      -4.6139      2.00000
    217      -4.5467      2.00000
    218      -3.5461      2.00000
    219      -3.3783      2.00000
    220      -3.2965      2.00000
    221      -3.2659      2.00000
    222      -3.1699      2.00000
    223      -3.1475      2.00000
    224      -3.1177      2.00000
    225      -3.0969      2.00000
    226      -3.0672      2.00000
    227      -3.0447      2.00000
    228      -3.0319      2.00000
    229      -3.0063      2.00000
    230      -2.9779      2.00000
    231      -2.9750      2.00000
    232      -2.9426      2.00000
    233      -2.9311      2.00000
    234      -2.8806      2.00000
    235      -2.8568      2.00000
    236      -2.8209      2.00000
    237      -2.8077      2.00000
    238      -2.7707      2.00000
    239      -2.7650      2.00000
    240      -2.7544      2.00000
    241      -2.7444      2.00000
    242      -2.7339      2.00000
    243      -2.7241      2.00000
    244      -2.6989      2.00000
    245      -2.6867      2.00000
    246      -2.6750      2.00000
    247      -2.6494      2.00000
    248      -2.6399      2.00000
    249      -2.6213      2.00000
    250      -2.5997      2.00000
    251      -2.5914      2.00000
    252      -2.5792      2.00000
    253      -2.5506      2.00000
    254      -2.5345      2.00000
    255      -2.5267      2.00000
    256      -2.5116      2.00000
    257      -2.4877      2.00000
    258      -2.4518      2.00000
    259      -2.4348      2.00000
    260      -2.4251      2.00000
    261      -2.4034      2.00000
    262      -2.3862      2.00000
    263      -2.3606      2.00000
    264      -2.3541      2.00000
    265      -2.3314      2.00000
    266      -2.2888      2.00000
    267      -2.2756      2.00000
    268      -2.2404      2.00000
    269      -2.2193      2.00000
    270      -2.2148      2.00000
    271      -2.1789      2.00000
    272      -2.1456      2.00000
    273      -2.1264      2.00000
    274      -2.0952      2.00000
    275      -2.0593      2.00000
    276      -1.9492      2.00000
    277      -1.6348      2.00000
    278      -1.3849      2.00000
    279      -1.2073      2.00000
    280      -1.1015      2.00000
    281      -1.0519      2.00000
    282      -1.0049      2.00000
    283      -0.9886      2.00000
    284      -0.9450      2.00000
    285      -0.9199      2.00000
    286      -0.8584      2.00000
    287      -0.8492      2.00000
    288      -0.8161      2.00000
    289      -0.7972      2.00000
    290      -0.7730      2.00000
    291      -0.7536      2.00000
    292      -0.7359      2.00000
    293      -0.7296      2.00000
    294      -0.7022      2.00000
    295      -0.6907      2.00000
    296      -0.6775      2.00000
    297      -0.6492      2.00000
    298      -0.6430      2.00000
    299      -0.6242      2.00000
    300      -0.6062      2.00000
    301      -0.6036      2.00000
    302      -0.5774      2.00000
    303      -0.5568      2.00000
    304      -0.5376      2.00000
    305      -0.5112      2.00000
    306      -0.4933      2.00000
    307      -0.4681      2.00000
    308      -0.4569      2.00000
    309      -0.4444      2.00000
    310      -0.4412      2.00000
    311      -0.4017      2.00000
    312      -0.3905      2.00000
    313      -0.3664      2.00000
    314      -0.3499      2.00000
    315      -0.3447      2.00000
    316      -0.3290      2.00000
    317      -0.3181      2.00000
    318      -0.3115      2.00000
    319      -0.2962      2.00000
    320      -0.2833      2.00000
    321      -0.2657      2.00000
    322      -0.2474      2.00000
    323      -0.2327      2.00000
    324      -0.2219      2.00000
    325      -0.2192      2.00000
    326      -0.1965      2.00000
    327      -0.1781      2.00000
    328      -0.1643      2.00000
    329      -0.1410      2.00000
    330      -0.1328      2.00000
    331      -0.1216      2.00000
    332      -0.1035      2.00000
    333      -0.0839      2.00000
    334      -0.0717      2.00000
    335      -0.0417      2.00000
    336      -0.0194      2.00000
    337      -0.0098      2.00000
    338       0.0030      2.00000
    339       0.0398      2.00000
    340       0.0541      2.00000
    341       0.0596      2.00000
    342       0.0884      2.00000
    343       0.0972      2.00000
    344       0.1172      2.00000
    345       0.1483      2.00000
    346       0.1826      2.00000
    347       0.1881      2.00000
    348       0.2047      2.00000
    349       0.2172      2.00000
    350       0.2378      2.00000
    351       0.2462      2.00000
    352       0.2741      2.00000
    353       0.2997      2.00000
    354       0.3265      2.00000
    355       0.3319      2.00000
    356       0.3729      2.00000
    357       0.3951      2.00000
    358       0.4175      2.00000
    359       0.4383      2.00000
    360       0.4679      2.00000
    361       0.4843      2.00000
    362       0.5120      2.00000
    363       0.5343      2.00000
    364       0.5623      2.00000
    365       0.6271      2.00000
    366       0.6707      2.00000
    367       0.6927      2.00000
    368       0.7016      2.00000
    369       0.7147      2.00000
    370       0.8004      2.00000
    371       0.8479      2.00000
    372       0.8838      2.00000
    373       0.9184      2.00000
    374       0.9275      2.00000
    375       0.9601      2.00000
    376       1.0074      2.00000
    377       1.0452      2.00000
    378       1.0684      2.00000
    379       1.0804      2.00000
    380       1.0875      2.00000
    381       1.0953      2.00000
    382       1.1128      2.00000
    383       1.1216      2.00000
    384       1.1487      2.00000
    385       1.1935      2.00000
    386       1.2011      2.00000
    387       1.2204      2.00000
    388       1.2288      2.00000
    389       1.2408      2.00000
    390       1.2622      2.00000
    391       1.2700      2.00000
    392       1.2878      2.00000
    393       1.3064      2.00000
    394       1.3198      2.00000
    395       1.3290      2.00000
    396       1.3315      2.00000
    397       1.3431      2.00000
    398       1.3674      2.00000
    399       1.3866      2.00000
    400       1.4030      2.00000
    401       1.4050      2.00000
    402       1.4105      2.00000
    403       1.4343      2.00000
    404       1.4452      2.00000
    405       1.4684      2.00000
    406       1.4781      2.00000
    407       1.4835      2.00000
    408       1.4923      2.00000
    409       1.5083      2.00000
    410       1.5155      2.00000
    411       1.5605      2.00000
    412       1.5630      2.00000
    413       1.5798      2.00000
    414       1.5894      2.00000
    415       1.5979      2.00000
    416       1.6189      2.00000
    417       1.6319      2.00000
    418       1.6488      2.00000
    419       1.6807      2.00000
    420       1.7125      2.00000
    421       1.7140      2.00000
    422       1.7298      2.00000
    423       1.7495      2.00000
    424       1.7644      2.00000
    425       1.7790      2.00000
    426       1.7990      2.00000
    427       1.8254      2.00000
    428       1.8853      2.00000
    429       1.9216      2.00000
    430       1.9397      2.00000
    431       1.9947      2.00000
    432       2.0286      2.00000
    433       7.5547      0.00000
    434       7.9492      0.00000
    435       8.0398      0.00000
    436       8.1007      0.00000
    437       8.1370      0.00000
    438       8.1656      0.00000
    439       8.3316      0.00000
    440       8.3499      0.00000
    441       8.4026      0.00000
    442       8.4322      0.00000
    443       8.4923      0.00000
    444       8.5138      0.00000
    445       8.5394      0.00000
    446       8.5753      0.00000
    447       8.6341      0.00000
    448       8.6498      0.00000
    449       8.6534      0.00000
    450       8.6865      0.00000
    451       8.7414      0.00000
    452       8.7479      0.00000
    453       8.7642      0.00000
    454       8.8006      0.00000
    455       8.8223      0.00000
    456       8.8316      0.00000
    457       8.8512      0.00000
    458       8.8762      0.00000
    459       8.9083      0.00000
    460       8.9292      0.00000
    461       8.9510      0.00000
    462       8.9807      0.00000
    463       8.9849      0.00000
    464       9.0055      0.00000
    465       9.0233      0.00000
    466       9.0453      0.00000
    467       9.0604      0.00000
    468       9.0982      0.00000
    469       9.1007      0.00000
    470       9.1221      0.00000
    471       9.1467      0.00000
    472       9.1575      0.00000
    473       9.1734      0.00000
    474       9.1819      0.00000
    475       9.1986      0.00000
    476       9.2222      0.00000
    477       9.2279      0.00000
    478       9.2385      0.00000
    479       9.2657      0.00000
    480       9.2794      0.00000
    481       9.2967      0.00000
    482       9.2973      0.00000
    483       9.3077      0.00000
    484       9.3261      0.00000
    485       9.3336      0.00000
    486       9.3573      0.00000
    487       9.3711      0.00000
    488       9.3801      0.00000
    489       9.3984      0.00000
    490       9.4207      0.00000
    491       9.4259      0.00000
    492       9.4381      0.00000
    493       9.4540      0.00000
    494       9.4713      0.00000
    495       9.4840      0.00000
    496       9.5065      0.00000
    497       9.5283      0.00000
    498       9.5353      0.00000
    499       9.5503      0.00000
    500       9.5641      0.00000
    501       9.5694      0.00000
    502       9.5757      0.00000
    503       9.5897      0.00000
    504       9.6053      0.00000
    505       9.6153      0.00000
    506       9.6358      0.00000
    507       9.6606      0.00000
    508       9.6691      0.00000
    509       9.6706      0.00000
    510       9.6843      0.00000
    511       9.7011      0.00000
    512       9.7236      0.00000
    513       9.7293      0.00000
    514       9.7417      0.00000
    515       9.7479      0.00000
    516       9.7599      0.00000
    517       9.7800      0.00000
    518       9.7922      0.00000
    519       9.8157      0.00000
    520       9.8421      0.00000
    521       9.8487      0.00000
    522       9.8634      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.591  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.543  -0.026   0.070  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.273   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.17060-16745.07027-15825.85812    26.44991    13.94370     1.78676
  Hartree  5551.33460  5650.17961  6121.42867     9.56554    16.51973     5.32095
  E(xc)   -4053.94439 -4053.15087 -4048.91465     0.21609     0.10043     0.00636
  Local   -1867.52391 -2155.33863 -3506.10533   -25.85745   -35.38740    -9.06710
  n-local -2182.85133 -2181.42805 -2199.63049     0.90766     0.16127     0.36949
  augment  1164.27442  1162.59110  1166.12706    -0.80450     0.36661     0.07771
  Kinetic 15137.46302 15107.03461 15079.25581   -14.68947     4.45157     1.36997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.51471   -51.27902   -49.79357    -4.21220     0.15592    -0.13585
  in kB     -47.44123   -50.14437   -48.69179    -4.11900     0.15247    -0.13285
  external pressure =      -48.76 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.414E+01 0.101E+03   -.112E+03 0.534E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   0.195E-04 0.687E-04 -.341E-04
   0.100E+03 0.370E+01 0.106E+03   -.120E+03 0.371E+01 -.132E+03   0.194E+02 -.741E+01 0.268E+02   -.112E-03 -.629E-04 -.236E-04
   0.105E+03 0.788E+01 0.905E+02   -.122E+03 0.186E+01 -.117E+03   0.170E+02 -.975E+01 0.263E+02   0.145E-03 0.871E-04 0.399E-03
   -.900E+02 0.211E+01 -.970E+02   0.106E+03 -.131E+02 0.124E+03   -.162E+02 0.110E+02 -.266E+02   0.617E-04 0.924E-04 0.476E-04
   -.108E+03 -.653E+01 -.110E+03   0.126E+03 -.229E+01 0.138E+03   -.174E+02 0.882E+01 -.283E+02   -.220E-03 -.513E-04 0.106E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.914E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.369E-04 0.204E-04 -.488E-04
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.641E+00 0.199E+02 0.267E+02   0.525E-04 0.184E-04 -.108E-04
   -.638E+02 0.844E+02 0.102E+03   0.669E+02 -.105E+03 -.129E+03   -.309E+01 0.209E+02 0.268E+02   0.121E-03 0.191E-04 -.256E-04
   -.674E+02 0.902E+02 0.821E+02   0.674E+02 -.111E+03 -.107E+03   -.547E-02 0.207E+02 0.248E+02   -.160E-03 0.386E-04 0.374E-03
   0.448E+02 -.768E+02 -.907E+02   -.431E+02 0.964E+02 0.117E+03   -.165E+01 -.195E+02 -.261E+02   0.923E-04 0.379E-04 0.782E-04
   0.695E+02 -.916E+02 -.109E+03   -.722E+02 0.112E+03 0.136E+03   0.270E+01 -.207E+02 -.274E+02   0.559E-04 -.221E-03 0.117E-03
   0.453E+02 -.760E+02 -.100E+03   -.446E+02 0.958E+02 0.128E+03   -.786E+00 -.198E+02 -.274E+02   0.383E-04 0.860E-05 -.543E-04
   -.425E+02 -.833E+02 0.999E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.512E-05 0.459E-04 -.200E-04
   -.425E+02 -.897E+02 0.101E+03   0.597E+02 0.101E+03 -.128E+03   -.173E+02 -.118E+02 0.269E+02   -.136E-04 0.927E-04 -.645E-04
   -.504E+02 -.929E+02 0.980E+02   0.679E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   -.188E-04 0.250E-04 0.357E-03
   0.431E+02 0.748E+02 -.102E+03   -.605E+02 -.831E+02 0.129E+03   0.174E+02 0.833E+01 -.268E+02   0.142E-03 0.150E-03 0.514E-04
   0.567E+02 0.822E+02 -.118E+03   -.726E+02 -.941E+02 0.144E+03   0.160E+02 0.118E+02 -.253E+02   0.148E-03 0.190E-04 -.944E-04
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.956E+01 -.275E+02   0.113E-04 -.324E-04 -.996E-04
   -.933E+02 -.378E+01 0.101E+03   0.111E+03 -.556E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.443E-04 0.706E-04 0.313E-03
   -.920E+02 0.597E+01 0.972E+02   0.110E+03 -.156E+02 -.125E+03   -.178E+02 0.965E+01 0.280E+02   -.249E-03 -.201E-03 -.765E-03
   -.917E+02 -.148E+01 0.102E+03   0.109E+03 -.816E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   0.231E-04 0.272E-04 0.156E-03
   0.875E+02 -.863E+00 -.101E+03   -.104E+03 0.116E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.244E-04 0.865E-04 0.242E-03
   0.856E+02 -.265E+01 -.926E+02   -.101E+03 0.142E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   0.149E-03 0.119E-03 -.599E-03
   0.878E+02 0.151E+01 -.989E+02   -.105E+03 0.897E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.297E-04 0.693E-04 0.284E-03
   0.523E+02 -.782E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.601E+00 -.200E+02 0.273E+02   0.138E-03 0.344E-04 0.241E-03
   0.533E+02 -.755E+02 0.937E+02   -.538E+02 0.949E+02 -.122E+03   0.472E+00 -.194E+02 0.284E+02   0.240E-03 -.237E-03 -.746E-03
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.964E+02 -.131E+03   0.130E+00 -.196E+02 0.266E+02   -.345E-05 -.282E-04 0.135E-03
   -.439E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.126E+01 0.194E+02 -.271E+02   0.413E-04 0.414E-04 0.222E-03
   -.511E+02 0.771E+02 -.843E+02   0.490E+02 -.961E+02 0.110E+03   0.205E+01 0.190E+02 -.262E+02   -.244E-03 0.677E-04 -.551E-03
   -.459E+02 0.705E+02 -.989E+02   0.454E+02 -.899E+02 0.127E+03   0.563E+00 0.194E+02 -.284E+02   -.376E-04 0.410E-04 0.308E-03
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.229E-04 -.243E-04 0.329E-03
   0.515E+02 0.583E+02 0.925E+02   -.691E+02 -.633E+02 -.121E+03   0.176E+02 0.503E+01 0.288E+02   0.367E-03 0.608E-03 -.906E-03
   0.429E+02 0.784E+02 0.106E+03   -.598E+02 -.881E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   0.193E-04 0.971E-04 0.173E-03
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.867E+01 -.271E+02   -.441E-05 0.248E-04 0.249E-03
   -.465E+02 -.656E+02 -.106E+03   0.632E+02 0.732E+02 0.133E+03   -.167E+02 -.757E+01 -.263E+02   0.366E-04 0.683E-03 -.595E-03
   -.403E+02 -.743E+02 -.981E+02   0.578E+02 0.824E+02 0.126E+03   -.176E+02 -.807E+01 -.283E+02   -.114E-05 -.211E-03 0.323E-03
   -.651E+02 -.238E+02 0.586E+00   0.909E+02 0.429E+02 -.524E+00   -.258E+02 -.191E+02 -.609E-01   0.430E-04 -.112E-04 0.117E-03
   -.668E+02 -.240E+02 0.216E+01   0.925E+02 0.441E+02 -.181E+01   -.257E+02 -.201E+02 -.351E+00   -.161E-03 0.195E-03 -.403E-03
   -.737E+02 -.202E+02 0.104E+02   0.998E+02 0.384E+02 -.110E+02   -.261E+02 -.183E+02 0.578E+00   0.744E-04 0.948E-05 0.352E-03
   0.667E+02 0.234E+02 0.194E+01   -.926E+02 -.421E+02 -.195E+01   0.260E+02 0.187E+02 0.676E-02   -.473E-04 0.259E-04 0.255E-03
   0.775E+02 0.174E+02 -.234E+01   -.101E+03 -.390E+02 0.210E+01   0.238E+02 0.216E+02 0.240E+00   -.191E-03 -.314E-06 -.315E-03
   0.617E+02 0.237E+02 -.589E+00   -.874E+02 -.429E+02 0.970E+00   0.257E+02 0.192E+02 -.380E+00   -.260E-05 -.747E-05 0.165E-04
   0.521E+02 -.413E+02 -.124E+01   -.816E+02 0.540E+02 0.136E+01   0.295E+02 -.127E+02 -.115E+00   0.821E-05 0.405E-04 0.141E-03
   0.530E+02 -.407E+02 0.194E+01   -.828E+02 0.533E+02 -.230E+01   0.298E+02 -.127E+02 0.357E+00   0.179E-03 0.262E-03 -.449E-03
   0.517E+02 -.418E+02 0.648E+00   -.808E+02 0.554E+02 0.123E+00   0.291E+02 -.136E+02 -.770E+00   -.127E-04 0.892E-04 0.429E-03
   -.513E+02 0.442E+02 0.799E+00   0.804E+02 -.570E+02 -.129E+01   -.292E+02 0.128E+02 0.490E+00   0.480E-05 0.743E-04 0.328E-03
   -.567E+02 0.232E+02 -.736E+01   0.871E+02 -.350E+02 0.729E+01   -.304E+02 0.118E+02 0.671E-01   0.311E-03 0.246E-03 -.391E-03
   -.518E+02 0.438E+02 0.157E+01   0.812E+02 -.565E+02 -.148E+01   -.295E+02 0.127E+02 -.904E-01   0.448E-06 0.427E-04 -.622E-05
   0.108E+02 0.666E+02 -.324E-01   -.700E+01 -.985E+02 0.131E+00   -.377E+01 0.319E+02 -.979E-01   0.687E-04 0.202E-04 0.106E-03
   -.365E+01 0.672E+02 -.635E+01   0.877E+01 -.996E+02 0.729E+01   -.512E+01 0.323E+02 -.941E+00   0.312E-06 0.540E-04 -.407E-03
   0.175E+02 0.700E+02 -.295E+01   -.143E+02 -.102E+03 0.388E+01   -.321E+01 0.317E+02 -.928E+00   -.977E-05 -.616E-04 0.455E-03
   -.957E+01 -.680E+02 -.142E+01   0.594E+01 0.999E+02 0.150E+01   0.363E+01 -.319E+02 -.847E-01   0.732E-04 0.427E-04 0.292E-03
   0.137E+02 -.563E+02 -.316E+01   -.207E+02 0.875E+02 0.290E+01   0.707E+01 -.313E+02 0.267E+00   -.109E-03 0.926E-04 -.302E-03
   -.961E+01 -.667E+02 0.315E+01   0.575E+01 0.986E+02 -.316E+01   0.386E+01 -.319E+02 0.529E-02   0.184E-04 0.140E-04 0.395E-05
   -.858E+02 0.132E+02 0.216E+01   0.114E+03 0.164E+01 -.281E+01   -.285E+02 -.148E+02 0.652E+00   0.179E-04 0.622E-04 0.710E-04
   -.793E+02 0.866E+01 0.167E+02   0.107E+03 0.693E+01 -.197E+02   -.277E+02 -.156E+02 0.298E+01   -.123E-04 0.160E-03 -.438E-03
   -.875E+02 0.134E+02 -.323E+01   0.116E+03 0.143E+01 0.337E+01   -.289E+02 -.148E+02 -.144E+00   0.933E-05 0.494E-04 0.345E-03
   0.843E+02 -.134E+02 0.253E+01   -.113E+03 -.142E+01 -.331E+01   0.285E+02 0.149E+02 0.782E+00   0.563E-04 0.875E-04 0.332E-03
   0.697E+02 0.761E+01 0.287E+01   -.962E+02 -.242E+02 -.345E+01   0.266E+02 0.166E+02 0.583E+00   -.345E-04 0.795E-04 -.316E-04
   0.854E+02 -.126E+02 0.660E+01   -.114E+03 -.223E+01 -.734E+01   0.283E+02 0.149E+02 0.745E+00   0.205E-04 0.226E-04 -.244E-04
   0.319E+02 -.811E+02 0.386E+01   -.589E+02 0.983E+02 -.472E+01   0.270E+02 -.172E+02 0.861E+00   0.287E-04 0.166E-04 0.676E-04
   0.403E+02 -.758E+02 0.784E+01   -.679E+02 0.924E+02 -.102E+02   0.276E+02 -.166E+02 0.232E+01   -.313E-04 0.302E-04 -.432E-03
   0.318E+02 -.849E+02 0.511E+01   -.591E+02 0.103E+03 -.586E+01   0.273E+02 -.177E+02 0.742E+00   -.194E-04 0.412E-04 0.271E-03
   -.350E+02 0.829E+02 0.197E+01   0.622E+02 -.100E+03 -.255E+01   -.272E+02 0.176E+02 0.583E+00   0.542E-04 0.160E-04 0.264E-03
   -.560E+02 0.552E+02 -.176E+02   0.842E+02 -.689E+02 0.191E+02   -.282E+02 0.137E+02 -.156E+01   -.855E-04 -.820E-04 0.382E-04
   -.317E+02 0.805E+02 0.288E+01   0.587E+02 -.977E+02 -.303E+01   -.270E+02 0.173E+02 0.148E+00   0.174E-04 0.288E-05 -.238E-04
   0.555E+02 0.674E+02 0.221E+01   -.569E+02 -.995E+02 -.302E+01   0.141E+01 0.321E+02 0.807E+00   -.183E-04 -.252E-05 0.917E-04
   0.575E+02 0.675E+02 0.107E+02   -.594E+02 -.994E+02 -.122E+02   0.191E+01 0.319E+02 0.149E+01   0.155E-03 0.212E-03 -.326E-03
   0.627E+02 0.681E+02 0.928E+01   -.648E+02 -.100E+03 -.106E+02   0.213E+01 0.321E+02 0.128E+01   -.339E-04 0.834E-04 0.162E-03
   -.546E+02 -.671E+02 0.364E+01   0.561E+02 0.991E+02 -.477E+01   -.145E+01 -.320E+02 0.113E+01   0.629E-04 -.268E-05 0.306E-03
   -.449E+02 -.641E+02 -.291E+02   0.457E+02 0.958E+02 0.351E+02   -.757E+00 -.317E+02 -.599E+01   0.201E-03 0.581E-04 0.127E-03
   -.532E+02 -.675E+02 0.166E+01   0.546E+02 0.995E+02 -.162E+01   -.136E+01 -.320E+02 -.344E-01   -.165E-04 -.204E-04 0.248E-05
   -.683E-01 0.152E+00 0.301E+02   0.436E-01 -.154E-01 -.630E+02   0.252E-01 -.136E+00 0.329E+02   0.382E-05 0.567E-04 0.179E-03
   -.172E+02 -.367E+02 0.282E+02   0.283E+02 0.615E+02 -.465E+02   -.112E+02 -.248E+02 0.183E+02   -.592E-03 -.104E-02 0.125E-02
   0.215E-01 0.199E+01 0.503E+02   -.415E+00 -.239E+01 -.828E+02   0.393E+00 0.400E+00 0.325E+02   -.449E-04 -.453E-04 0.595E-03
   0.219E-01 -.227E+01 0.232E+02   0.328E+00 0.321E+01 -.561E+02   -.349E+00 -.939E+00 0.329E+02   0.940E-05 0.462E-04 -.499E-04
   0.345E+02 0.781E+02 -.489E+02   -.462E+02 -.108E+03 0.649E+02   0.117E+02 0.295E+02 -.160E+02   -.529E-03 -.103E-02 -.207E-02
   0.307E-01 0.282E+00 0.303E+02   -.263E+00 -.502E+00 -.631E+02   0.232E+00 0.220E+00 0.328E+02   -.920E-05 0.137E-04 -.348E-04
   0.107E+03 0.456E+02 0.276E+01   -.105E+03 -.464E+02 -.276E+01   -.195E+01 0.811E+00 -.244E-02   0.134E-04 0.445E-04 0.233E-03
   0.112E+03 0.577E+02 0.122E+02   -.110E+03 -.572E+02 -.124E+02   -.257E+01 -.467E+00 0.190E+00   0.186E-03 0.140E-03 -.605E-03
   0.115E+03 0.358E+02 0.424E+02   -.113E+03 -.371E+02 -.408E+02   -.189E+01 0.128E+01 -.160E+01   0.598E-04 0.247E-03 0.646E-03
   -.105E+03 -.443E+02 -.357E+01   0.103E+03 0.451E+02 0.320E+01   0.190E+01 -.843E+00 0.371E+00   -.502E-04 -.487E-04 0.331E-03
   -.126E+03 -.663E+02 -.646E+01   0.123E+03 0.654E+02 0.740E+01   0.319E+01 0.937E+00 -.936E+00   -.178E-03 -.358E-03 -.737E-03
   -.107E+03 -.483E+02 0.111E+02   0.105E+03 0.490E+02 -.107E+02   0.200E+01 -.730E+00 -.447E+00   -.156E-04 -.283E-04 0.124E-04
   -.964E+02 0.703E+02 0.293E+01   0.961E+02 -.682E+02 -.294E+01   0.328E+00 -.210E+01 0.185E-02   0.276E-04 -.111E-04 0.194E-03
   -.100E+03 0.645E+02 0.159E+01   0.992E+02 -.625E+02 -.237E+01   0.988E+00 -.202E+01 0.781E+00   0.928E-04 -.145E-03 -.364E-03
   -.103E+03 0.722E+02 0.281E+02   0.103E+03 -.702E+02 -.271E+02   0.235E-01 -.201E+01 -.953E+00   -.156E-03 -.208E-04 0.662E-03
   0.935E+02 -.751E+02 -.338E+01   -.932E+02 0.729E+02 0.297E+01   -.277E+00 0.215E+01 0.410E+00   0.720E-04 0.185E-04 0.308E-03
   0.108E+03 -.441E+02 -.167E+02   -.106E+03 0.422E+02 0.168E+02   -.214E+01 0.197E+01 -.611E-01   0.452E-03 -.754E-04 -.577E-03
   0.928E+02 -.690E+02 0.118E+02   -.925E+02 0.669E+02 -.114E+02   -.345E+00 0.208E+01 -.442E+00   0.242E-04 -.854E-05 0.591E-04
   -.105E+02 -.118E+03 0.377E+01   0.885E+01 0.116E+03 -.376E+01   0.161E+01 0.132E+01 -.142E-01   -.264E-04 -.138E-05 0.150E-03
   0.151E+02 -.116E+03 -.542E+01   -.157E+02 0.114E+03 0.457E+01   0.522E+00 0.209E+01 0.849E+00   -.245E-03 -.175E-04 -.366E-03
   -.142E+02 -.124E+03 0.305E+02   0.123E+02 0.123E+03 -.297E+02   0.182E+01 0.120E+01 -.767E+00   0.503E-04 -.205E-03 0.658E-03
   0.106E+02 0.118E+03 -.589E+01   -.895E+01 -.116E+03 0.544E+01   -.166E+01 -.138E+01 0.443E+00   0.333E-04 0.240E-06 0.292E-03
   -.539E+02 0.105E+03 -.101E+02   0.529E+02 -.103E+03 0.105E+02   0.102E+01 -.256E+01 -.412E+00   -.504E-03 0.252E-03 -.527E-03
   0.119E+02 0.116E+03 0.118E+02   -.103E+02 -.114E+03 -.113E+02   -.160E+01 -.138E+01 -.485E+00   -.223E-04 0.225E-04 0.422E-04
   -.740E+01 0.308E+01 -.577E+02   0.747E+01 -.310E+01 0.574E+02   -.688E-01 0.156E-01 0.318E+00   0.379E-04 0.855E-04 -.730E-04
   0.256E+01 0.184E+02 -.443E+02   -.227E+01 -.184E+02 0.448E+02   -.289E+00 -.241E-01 -.493E+00   0.578E-04 0.870E-05 0.586E-03
   0.187E+00 0.238E+01 -.488E+02   -.144E+00 -.233E+01 0.491E+02   -.432E-01 -.502E-01 -.301E+00   0.167E-04 -.914E-05 -.616E-04
   0.113E+02 0.552E+01 0.439E+02   -.112E+02 -.531E+01 -.446E+02   -.139E+00 -.210E+00 0.611E+00   -.117E-03 0.821E-04 0.112E-03
   0.945E+01 -.130E+02 0.544E+02   -.969E+01 0.129E+02 -.536E+02   0.236E+00 0.670E-01 -.755E+00   0.283E-04 0.117E-03 0.338E-03
   0.963E+00 -.369E+00 0.550E+02   -.924E+00 0.350E+00 -.550E+02   -.381E-01 0.196E-01 -.457E-02   -.274E-04 0.233E-04 -.473E-04
   0.299E+01 -.531E+00 -.621E+02   -.292E+01 0.497E+00 0.618E+02   -.697E-01 0.343E-01 0.304E+00   -.623E-04 0.482E-04 0.422E-03
   0.664E+01 -.177E+02 -.579E+02   -.709E+01 0.175E+02 0.576E+02   0.447E+00 0.168E+00 0.360E+00   -.243E-04 0.146E-03 -.107E-02
   0.204E+01 0.377E+01 -.315E+02   -.193E+01 -.365E+01 0.326E+02   -.112E+00 -.115E+00 -.105E+01   0.285E-04 0.341E-04 0.250E-03
   -.540E+01 0.206E+01 0.437E+02   0.533E+01 -.205E+01 -.443E+02   0.674E-01 -.697E-02 0.534E+00   0.513E-04 0.124E-04 0.435E-03
   -.124E+02 -.109E+02 0.257E+02   0.122E+02 0.104E+02 -.269E+02   0.227E+00 0.541E+00 0.114E+01   0.142E-03 0.169E-03 -.109E-02
   0.297E+01 0.314E+01 0.734E+02   -.286E+01 -.307E+01 -.727E+02   -.109E+00 -.700E-01 -.658E+00   -.268E-04 0.103E-05 0.307E-03
   0.102E+02 0.413E+02 0.986E+00   -.112E+02 -.405E+02 -.874E+00   0.997E+00 -.742E+00 -.112E+00   -.302E-04 -.334E-04 0.549E-04
   0.708E+01 0.370E+02 0.566E+01   -.823E+01 -.365E+02 -.557E+01   0.115E+01 -.431E+00 -.837E-01   0.114E-03 -.224E-04 -.350E-03
   0.114E+02 0.431E+02 -.999E+00   -.124E+02 -.422E+02 0.149E+01   0.101E+01 -.940E+00 -.491E+00   0.102E-03 -.123E-04 0.290E-03
   -.866E+01 -.417E+02 0.168E+01   0.969E+01 0.408E+02 -.177E+01   -.103E+01 0.827E+00 0.938E-01   -.397E-04 -.966E-04 0.105E-03
   -.145E+02 -.311E+02 -.146E+01   0.163E+02 0.301E+02 0.147E+01   -.178E+01 0.101E+01 -.862E-02   0.168E-03 0.153E-04 -.337E-03
   -.863E+01 -.415E+02 0.334E+01   0.970E+01 0.408E+02 -.303E+01   -.107E+01 0.771E+00 -.302E+00   -.378E-05 -.187E-04 -.275E-04
   -.412E+02 -.131E+02 0.148E+01   0.410E+02 0.118E+02 -.138E+01   0.148E+00 0.129E+01 -.102E+00   -.207E-04 -.639E-04 0.451E-04
   -.440E+02 -.764E+01 0.569E+01   0.439E+02 0.672E+01 -.584E+01   0.510E-01 0.910E+00 0.148E+00   -.157E-03 -.476E-04 -.386E-03
   -.463E+02 -.175E+02 0.857E+00   0.458E+02 0.160E+02 -.219E+00   0.543E+00 0.145E+01 -.638E+00   -.701E-04 0.675E-04 0.343E-03
   0.422E+02 0.142E+02 0.346E+01   -.419E+02 -.129E+02 -.363E+01   -.335E+00 -.127E+01 0.177E+00   -.590E-04 -.792E-04 0.191E-03
   0.461E+02 -.827E+00 -.629E+01   -.462E+02 0.288E+01 0.608E+01   0.593E-01 -.205E+01 0.214E+00   -.193E-03 -.102E-04 -.276E-03
   0.402E+02 0.121E+02 0.303E+01   -.401E+02 -.108E+02 -.273E+01   -.137E+00 -.128E+01 -.298E+00   -.923E-05 -.387E-04 -.609E-04
   0.315E+02 -.286E+02 0.308E+00   -.304E+02 0.291E+02 -.192E+00   -.113E+01 -.507E+00 -.115E+00   -.346E-04 -.548E-04 0.365E-04
   0.256E+02 -.252E+02 -.933E+00   -.250E+02 0.259E+02 0.149E+00   -.574E+00 -.684E+00 0.781E+00   -.148E-04 -.149E-03 -.287E-03
   0.328E+02 -.287E+02 0.435E+01   -.316E+02 0.291E+02 -.372E+01   -.112E+01 -.408E+00 -.631E+00   0.335E-04 -.795E-04 0.240E-03
   -.310E+02 0.277E+02 -.405E+00   0.297E+02 -.283E+02 0.269E+00   0.123E+01 0.550E+00 0.137E+00   0.857E-06 -.204E-04 0.749E-04
   -.177E+02 0.176E+02 -.156E+02   0.174E+02 -.178E+02 0.138E+02   0.267E+00 0.215E+00 0.174E+01   0.656E-04 0.597E-04 -.116E-03
   -.307E+02 0.295E+02 0.305E+01   0.296E+02 -.300E+02 -.265E+01   0.116E+01 0.512E+00 -.398E+00   -.104E-04 -.154E-05 0.972E-05
   0.783E+00 0.915E+00 -.775E+02   -.866E+00 -.113E+01 0.853E+02   0.842E-01 0.211E+00 -.783E+01   -.688E-05 -.860E-05 -.172E-05
   -.109E+02 -.177E+02 -.348E+02   0.128E+02 0.225E+02 0.381E+02   -.196E+01 -.483E+01 -.337E+01   0.617E-04 0.186E-03 0.328E-04
   -.286E+00 -.287E+00 -.755E+02   0.332E+00 0.335E+00 0.833E+02   -.454E-01 -.478E-01 -.785E+01   -.162E-05 0.317E-05 -.459E-05
   0.109E-01 0.358E+00 -.751E+02   -.106E-01 -.390E+00 0.829E+02   0.181E-03 0.330E-01 -.786E+01   -.155E-05 0.637E-05 0.369E-04
   -.153E+01 -.699E+01 0.562E+02   0.181E+01 0.795E+01 -.633E+02   -.293E+00 -.994E+00 0.708E+01   -.436E-04 -.844E-04 -.307E-03
   -.610E+00 -.209E+00 -.713E+02   0.682E+00 0.267E+00 0.792E+02   -.715E-01 -.567E-01 -.787E+01   -.490E-05 -.300E-05 0.466E-04
   0.195E+02 0.408E+02 -.402E+02   -.222E+02 -.468E+02 0.444E+02   0.265E+01 0.595E+01 -.423E+01   0.220E-04 0.781E-04 -.116E-03
 -----------------------------------------------------------------------------------------------
   -.117E+01 -.230E+01 -.992E+02   -.391E-13 0.369E-12 -.576E-12   0.117E+01 0.230E+01 0.992E+02   0.158E-03 0.168E-02 0.520E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84457      0.67998      0.43211         0.000382      0.000584      0.000346
      2.73165      0.59776      7.40328        -0.005084     -0.001737      0.002771
      2.89773      0.69457     14.24450        -0.001033     -0.000241      0.000438
      1.86746      7.53668      6.39230         0.002068      0.002727      0.001111
      2.00063      7.58002     13.29162        -0.001207      0.000971      0.000215
      1.87128      7.54825     20.21884        -0.000787      0.000298      0.000338
      7.54669      2.10794      0.43616         0.001174      0.000429      0.000464
      7.61144      2.08497      7.37641         0.005149     -0.000032      0.004104
      7.48727      2.11457     14.26609         0.000891     -0.001443      0.000450
     -2.65940      6.11681      6.37070         0.001334      0.002156      0.000528
     -2.84829      6.21963     13.26424        -0.000461     -0.000372     -0.001087
     -2.70479      6.12985     20.21294         0.000789      0.000354      0.000100
      3.94349      5.46891      0.43937         0.000026      0.001257      0.000648
      3.96779      5.54742      7.38517         0.001680      0.002568      0.000541
      3.95488      5.46317     14.28210         0.000441      0.004298      0.001375
      0.82316      2.87311      6.41364         0.000990      0.001258      0.002387
      0.77607      2.45129     13.09376         0.000017     -0.007622     -0.006694
      0.82355      2.84035     20.20161         0.000195     -0.000537     -0.001060
      1.94134      7.59167      3.89349         0.000265      0.001361      0.000952
      2.00574      7.56798     10.79998        -0.008731     -0.004287     -0.002446
      1.94448      7.58503     17.72016         0.001137      0.000336      0.000197
      2.90356      0.72127      2.93390         0.000813      0.001096      0.000634
      2.96489      0.74664      9.88589        -0.000009      0.000935      0.000511
      2.87910      0.72073     16.75035        -0.000527      0.001552      0.000165
     -2.75049      6.14402      3.87472         0.002831      0.000786     -0.000122
     -2.76100      6.14186     10.78057         0.008931     -0.003844     -0.002356
     -2.74996      6.13831     17.71056        -0.000175      0.000824     -0.000266
      7.46687      2.14728      2.93645         0.000335      0.000960      0.001018
      7.36833      2.22110      9.85574        -0.000451      0.002455      0.001627
      7.48124      2.17988     16.76409        -0.000516      0.000714      0.000492
      0.82666      2.76756      3.90830        -0.000063     -0.000142      0.001398
      0.85135      2.98554     10.66910         0.003999      0.007902     -0.004980
      0.82555      2.82635     17.69668        -0.000231      0.000481     -0.001775
      3.95240      5.38281      2.94059         0.000411      0.000513      0.000479
      3.94222      5.42549      9.88868         0.001144      0.009195     -0.000846
      3.94135      5.33011     16.77910         0.000072     -0.003223      0.001674
     -0.84239      4.01876      1.68376         0.001286      0.000913      0.000739
     -0.89283      4.06906      8.59968        -0.000006      0.003774      0.001315
     -0.82387      4.00635     15.45120         0.001555     -0.000616     -0.000341
      5.61887      4.25480      5.13614         0.001793      0.002506     -0.000370
      5.69329      4.17718     12.04964        -0.000705      0.001531     -0.001184
      5.62491      4.24164     18.96898         0.000955      0.000902      0.000919
      1.70888      5.51786      1.68980        -0.000602      0.001176      0.001099
      1.71841      5.55483      8.60823         0.001049      0.003223     -0.001603
      1.71206      5.54557     15.51725         0.000020      0.002384      0.001858
      3.05867      2.72325      5.15373         0.000036      0.000336      0.001123
      3.06459      2.69077     11.99647         0.001544      0.002589     -0.001368
      3.06335      2.74322     18.94861        -0.000864      0.000861     -0.000002
     -0.85956      6.98918      1.68163         0.001050      0.000354      0.000465
     -0.84958      6.97985      8.63707         0.000689      0.000554      0.000468
     -0.86509      6.99364     15.51447        -0.001118      0.000280      0.001748
      5.64861      1.28244      5.14827         0.001250      0.001660      0.001157
      5.65841      1.25377     12.03782        -0.000480     -0.000191     -0.000248
      5.63932      1.27923     18.95530         0.000307     -0.000079      0.000257
      5.02736      1.02836      1.64318         0.000561      0.001011      0.000132
      4.99529      1.03470      8.47228        -0.002908      0.002177     -0.002533
      5.04033      1.02926     15.50231        -0.000546      0.000389      0.000097
     -0.25095      7.24595      5.09726         0.000774      0.001504      0.002459
     -0.14660      7.18850     12.04308        -0.004586      0.001721      0.005453
     -0.24689      7.23859     18.91434        -0.000101      0.000363     -0.000321
      6.14923      3.83187      1.63410         0.000967      0.000926     -0.000036
      6.11971      3.84237      8.45239         0.000698      0.000128     -0.001853
      6.15181      3.86687     15.46111         0.000613      0.000577     -0.001459
     -1.36862      4.41162      5.08609         0.001212      0.000649      0.001263
     -1.35075      4.53962     12.11597         0.000191     -0.003975      0.004949
     -1.36921      4.43124     18.94021         0.000557      0.000379      0.000399
      3.15208      3.39768      1.64070         0.000043      0.000821      0.000346
      3.16162      3.43950      8.54137         0.001662      0.003323      0.001654
      3.10303      3.39132     15.42044        -0.001846      0.000493     -0.003436
      1.62201      4.84969      5.10035         0.000634      0.000212      0.001007
      1.60472      4.75368     12.26960         0.000780      0.000509      0.005512
      1.61564      4.86231     18.94307        -0.000393      0.000319      0.000809
      4.77622      8.26562      1.91222         0.000470      0.000885      0.000880
      4.73512      8.22300      9.08559        -0.004140     -0.005633      0.019185
      4.76699      8.26530     15.85550        -0.000383     -0.000129      0.002150
      4.77707      8.25433      5.36779         0.001049      0.001288     -0.002082
      0.08327      0.24849     11.86400        -0.005990     -0.012192     -0.013915
      4.77654      8.26440     19.16315         0.000016      0.000056      0.000777
      1.19326      2.06436      1.66209         0.000211      0.000926      0.000259
      1.18430      2.03711      8.55991        -0.000234      0.000499      0.001830
      1.17154      2.02156     15.52166        -0.000914     -0.000342     -0.002917
      3.57554      6.19262      5.10183         0.000295      0.001478     -0.000049
      3.55955      6.12225     12.12023         0.000226      0.004065      0.001999
      3.57404      6.19033     18.96642        -0.000082      0.000011      0.000343
      2.38471      8.26808      1.66234         0.000399      0.000852      0.000234
      7.10550      0.02194      8.53252        -0.003157      0.002183      0.003497
      7.18785      0.01057     15.54490        -0.000461     -0.000067      0.000591
     -2.38864      8.26511      5.09184         0.000778      0.001041     -0.000244
     -2.16282      8.24477     12.04868        -0.005148     -0.000067      0.000872
     -2.37767      8.26773     18.95988         0.000173      0.000672      0.000121
      5.96863      6.19434      1.65764         0.000288      0.000721     -0.000001
     -3.45988      6.18611      8.51086         0.008860     -0.001250      0.001389
      5.94189      6.22323     15.53664         0.000055      0.000253      0.000275
      8.35632      2.05166      5.09541         0.000160      0.000643      0.000678
      7.97485      2.27674     12.04658         0.003138     -0.004492      0.001374
      8.35340      2.07004     18.96256         0.000120      0.000353      0.000002
      0.01131      5.51394      6.83468         0.001791      0.000909      0.000560
      0.01010      5.57908     13.85147        -0.000533      0.000864      0.001771
      0.00190      5.51965     20.69388         0.000312      0.001030      0.000298
      4.75654      2.78068      6.78647        -0.000095      0.003658     -0.000407
      4.74267      2.73369     13.78847        -0.000273      0.000282     -0.001032
      4.77171      2.74835     20.66581         0.000079      0.000621     -0.000065
      4.77824      2.75224      3.38203         0.000823      0.001085     -0.000136
      4.75520      2.74644     10.25300         0.000876     -0.000042      0.001016
      4.77548      2.78091     17.25686        -0.000364      0.001229     -0.000201
     -0.00392      5.51190      3.36906         0.000295      0.001567      0.000679
      0.04818      5.44173     10.30083         0.000851      0.002241      0.002722
     -0.00306      5.49331     17.24299         0.000140     -0.000245      0.000524
      3.67455      0.24710      1.67219         0.000646      0.001517     -0.000135
      3.66022      0.23216      8.59244        -0.001857      0.003010      0.000334
      3.68512      0.25486     15.51555        -0.000724      0.000654      0.000687
      1.10431      8.02193      5.12688         0.001526      0.002140      0.001421
      1.18772      8.00276     12.04167        -0.006173      0.001638      0.002649
      1.10563      8.02056     18.95517        -0.000038      0.001479      0.001660
      7.50072      3.04843      1.67188         0.000011      0.000957      0.000076
      7.47564      3.07644      8.55981         0.000816     -0.001161     -0.000217
      7.49072      3.06819     15.49845        -0.000108     -0.000694      0.000050
     -2.71084      5.20771      5.11026        -0.000112     -0.000575     -0.001184
     -2.74313      5.26066     12.05223         0.002203     -0.003810      0.002290
     -2.72122      5.21438     18.96159        -0.000860     -0.000455      0.002077
      3.15436      4.95980      1.67713         0.001394      0.000461      0.000679
      3.16627      5.00275      8.59574         0.000852      0.004404     -0.003691
      3.14185      4.95025     15.50846        -0.000515      0.001123      0.000939
      1.61337      3.28756      5.13974         0.001339      0.001066      0.001324
      1.60811      3.21837     11.99973         0.002785     -0.000048     -0.001245
      1.61665      3.29947     18.95132         0.001547     -0.000260      0.001746
      4.76666      8.22804      6.34529         0.001011      0.000408     -0.000866
      0.40875      1.07457     12.38301        -0.003114     -0.012406     -0.020680
     -4.76966      8.27050     20.14199         0.000226      0.000571     -0.000518
      4.77632      8.26147      2.89047         0.000468      0.000907      0.000850
      0.13554      0.41465     10.87084        -0.011576     -0.028610     -0.019471
     -4.77580      8.27284     16.83509         0.000290      0.000818      0.000762
      4.40167      7.46922      9.61822        -0.011538     -0.034308     -0.016320
 -----------------------------------------------------------------------------------
    total drift:                                0.003067     -0.001526     -0.005626


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69318135 eV

  energy  without entropy=     -941.69318135  energy(sigma->0) =     -941.69318135
 
 d Force = 0.4762800E-03[ 0.470E-03, 0.482E-03]  d Energy = 0.4771446E-03-0.865E-06
 d Force = 0.1111832E+00[ 0.111E+00, 0.111E+00]  d Ewald  = 0.1111847E+00-0.144E-05


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.51471     -4.21220     -0.13585
     -4.21220    -51.27902      0.15592
     -0.13585      0.15592    -49.79357
  FORCES: max atom, RMS     0.039705    0.006568
  FORCE total and by dimension    0.075744    0.034308
  Stress total and by dimension   86.592063   51.279024
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.277E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.9873
 eigenvalue spectrum of G is  5.9873


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


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

 real space projection operators:
  total allocation   :      61448.95 KBytes
  max/ min on nodes  :       5757.95       4788.86

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.31: real time    9.36


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.3181980E-03  (-0.3393557E-01)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8834981 magnetization 

 Broyden mixing:
  rms(total) = 0.11609E-01    rms(broyden)= 0.11529E-01
  rms(prec ) = 0.11848E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.81729059
  -Hartree energ DENC   =    -17322.76310073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95855346
  PAW double counting   =    101784.61174493  -101781.13248312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61932396
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69349953 eV

  energy without entropy =     -941.69349953  energy(sigma->0) =     -941.69349953


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




----------------------------------------- Iteration   15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7077279E-03  (-0.7915025E-03)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8834410 magnetization 

 Broyden mixing:
  rms(total) = 0.60243E-02    rms(broyden)= 0.60048E-02
  rms(prec ) = 0.62867E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9666
  0.9666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.81729059
  -Hartree energ DENC   =    -17322.77165690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95943980
  PAW double counting   =    101784.20390242  -101780.72552414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61147833
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69420726 eV

  energy without entropy =     -941.69420726  energy(sigma->0) =     -941.69420726


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




----------------------------------------- Iteration   15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4977
 total energy-change (2. order) : 0.6212477E-04  (-0.2295077E-04)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8835117 magnetization 

 Broyden mixing:
  rms(total) = 0.37346E-02    rms(broyden)= 0.37321E-02
  rms(prec ) = 0.39049E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6486
  1.0241  2.2732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.81729059
  -Hartree energ DENC   =    -17322.75537273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95876602
  PAW double counting   =    101784.00178193  -101780.52429088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62613937
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69414514 eV

  energy without entropy =     -941.69414514  energy(sigma->0) =     -941.69414514


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




----------------------------------------- Iteration   15(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4113
 total energy-change (2. order) : 0.1063223E-04  (-0.1821758E-04)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8836430 magnetization 

 Broyden mixing:
  rms(total) = 0.11051E-02    rms(broyden)= 0.11033E-02
  rms(prec ) = 0.11753E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4059
  2.2443  0.9867  0.9867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.81729059
  -Hartree energ DENC   =    -17322.73817672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95836872
  PAW double counting   =    101783.64228538  -101780.16636401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64135776
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69413450 eV

  energy without entropy =     -941.69413450  energy(sigma->0) =     -941.69413450


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




----------------------------------------- Iteration   15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.93: real time    0.93
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  4907
 total energy-change (2. order) : 0.4799265E-05  (-0.1088398E-05)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8836189 magnetization 

 Broyden mixing:
  rms(total) = 0.44336E-03    rms(broyden)= 0.44310E-03
  rms(prec ) = 0.47018E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3941
  2.3100  1.1697  1.1697  0.9267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.81729059
  -Hartree energ DENC   =    -17322.74219170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95868624
  PAW double counting   =    101783.65290900  -101780.17709054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63755259
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69412971 eV

  energy without entropy =     -941.69412971  energy(sigma->0) =     -941.69412971


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




----------------------------------------- Iteration   15(   6)  ---------------------------------------


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

 eigenvalue-minimisations  :  3369
 total energy-change (2. order) : 0.2451998E-07  (-0.3593692E-06)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8836189 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.81729059
  -Hartree energ DENC   =    -17322.74340022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95881765
  PAW double counting   =    101783.65238136  -101780.17660121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63643716
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69412968 eV

  energy without entropy =     -941.69412968  energy(sigma->0) =     -941.69412968


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2494       2 -71.6220       3 -71.5864       4 -71.3752       5 -71.8004
       6 -71.2432       7 -71.2392       8 -71.6155       9 -71.6147      10 -71.4064
      11 -71.7582      12 -71.2570      13 -71.2517      14 -71.5196      15 -71.5953
      16 -71.3733      17 -72.1016      18 -71.2434      19 -71.3327      20 -71.8068
      21 -71.3077      22 -71.2332      23 -71.6424      24 -71.4550      25 -71.3425
      26 -71.7271      27 -71.3173      28 -71.2260      29 -71.7009      30 -71.4360
      31 -71.3327      32 -71.7634      33 -71.3232      34 -71.2359      35 -71.7027
      36 -71.4526      37 -71.4648      38 -71.8095      39 -71.7825      40 -71.6083
      41 -72.0526      42 -71.5205      43 -71.4694      44 -71.7544      45 -71.7486
      46 -71.6128      47 -71.9834      48 -71.5181      49 -71.4683      50 -71.8079
      51 -71.7782      52 -71.5861      53 -72.1191      54 -71.5048      55 -71.4448
      56 -71.8562      57 -71.7143      58 -71.5589      59 -72.1341      60 -71.4884
      61 -71.4415      62 -71.8140      63 -71.7001      64 -71.5550      65 -72.0660
      66 -71.4982      67 -71.4499      68 -71.7702      69 -71.7394      70 -71.5717
      71 -72.0631      72 -71.4938      73 -70.9214      74 -71.4954      75 -71.0934
      76 -71.0768      77 -73.5001      78 -70.9752      79 -44.3439      80 -44.8993
      81 -44.6895      82 -44.4499      83 -45.2648      84 -44.3777      85 -44.3162
      86 -44.7383      87 -44.5277      88 -44.4589      89 -44.9516      90 -44.3801
      91 -44.3184      92 -44.8058      93 -44.5364      94 -44.4443      95 -45.0855
      96 -44.3694      97 -44.8624      98 -44.9178      99 -44.6445     100 -44.7158
     101 -45.0365     102 -44.5688     103 -44.7084     104 -45.0850     105 -44.8073
     106 -44.6121     107 -45.0418     108 -44.7284     109 -86.2835     110 -86.6616
     111 -86.5594     112 -86.3966     113 -86.8859     114 -86.3224     115 -86.2798
     116 -86.6598     117 -86.5648     118 -86.4120     119 -86.8248     120 -86.3326
     121 -86.2867     122 -86.6309     123 -86.5664     124 -86.4103     125 -86.9169
     126 -86.3315     127 -35.8267     128 -36.6325     129 -35.6935     130 -35.6502
     131 -36.6070     132 -35.7237     133 -36.2932
 
 
 
 E-fermi :   2.2624     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3792      2.00000
      2     -36.2301      2.00000
      3     -36.1955      2.00000
      4     -36.1568      2.00000
      5     -36.1519      2.00000
      6     -36.0918      2.00000
      7     -36.0501      2.00000
      8     -36.0133      2.00000
      9     -35.9706      2.00000
     10     -35.9296      2.00000
     11     -35.9172      2.00000
     12     -35.8658      2.00000
     13     -35.8482      2.00000
     14     -35.8465      2.00000
     15     -35.8160      2.00000
     16     -35.8092      2.00000
     17     -35.7582      2.00000
     18     -35.7292      2.00000
     19     -35.6880      2.00000
     20     -35.6626      2.00000
     21     -35.6542      2.00000
     22     -35.5828      2.00000
     23     -35.5740      2.00000
     24     -35.5684      2.00000
     25     -35.5050      2.00000
     26     -35.5020      2.00000
     27     -35.4942      2.00000
     28     -35.4668      2.00000
     29     -35.4437      2.00000
     30     -35.4407      2.00000
     31     -18.6320      2.00000
     32     -18.5876      2.00000
     33     -18.5501      2.00000
     34     -18.3992      2.00000
     35     -18.3554      2.00000
     36     -18.3021      2.00000
     37     -18.2750      2.00000
     38     -18.2534      2.00000
     39     -18.2373      2.00000
     40     -18.1937      2.00000
     41     -18.1306      2.00000
     42     -18.0809      2.00000
     43     -18.0703      2.00000
     44     -18.0689      2.00000
     45     -18.0133      2.00000
     46     -18.0061      2.00000
     47     -17.9793      2.00000
     48     -17.8976      2.00000
     49     -17.8950      2.00000
     50     -17.6750      2.00000
     51     -17.5706      2.00000
     52     -17.5212      2.00000
     53     -17.5175      2.00000
     54     -17.4731      2.00000
     55     -17.4334      2.00000
     56     -17.4161      2.00000
     57     -17.3928      2.00000
     58     -17.3564      2.00000
     59     -17.3420      2.00000
     60     -17.3207      2.00000
     61     -17.3006      2.00000
     62     -17.2883      2.00000
     63     -17.2846      2.00000
     64     -17.2602      2.00000
     65     -17.2405      2.00000
     66     -17.2279      2.00000
     67     -17.1964      2.00000
     68     -17.1782      2.00000
     69     -17.1686      2.00000
     70     -17.1588      2.00000
     71     -17.1516      2.00000
     72     -17.1412      2.00000
     73     -17.1322      2.00000
     74     -17.1289      2.00000
     75     -17.1053      2.00000
     76     -17.0966      2.00000
     77     -17.0884      2.00000
     78     -17.0740      2.00000
     79     -17.0588      2.00000
     80     -17.0547      2.00000
     81     -17.0503      2.00000
     82     -17.0351      2.00000
     83     -17.0230      2.00000
     84     -17.0059      2.00000
     85     -16.9990      2.00000
     86     -16.9879      2.00000
     87     -16.9812      2.00000
     88     -16.9700      2.00000
     89     -16.9620      2.00000
     90     -16.9590      2.00000
     91     -16.9520      2.00000
     92     -16.9469      2.00000
     93     -16.9407      2.00000
     94     -16.9236      2.00000
     95     -16.9058      2.00000
     96     -16.8997      2.00000
     97     -16.8810      2.00000
     98     -16.8751      2.00000
     99     -16.8700      2.00000
    100     -16.8579      2.00000
    101     -16.8423      2.00000
    102     -16.8395      2.00000
    103     -16.8261      2.00000
    104     -16.8240      2.00000
    105     -16.8155      2.00000
    106     -16.8069      2.00000
    107     -16.7960      2.00000
    108     -16.7848      2.00000
    109     -16.7785      2.00000
    110     -16.7578      2.00000
    111     -16.7493      2.00000
    112     -16.7385      2.00000
    113     -16.7142      2.00000
    114     -16.7112      2.00000
    115     -16.7084      2.00000
    116     -16.7048      2.00000
    117     -16.6904      2.00000
    118     -16.6883      2.00000
    119     -16.6736      2.00000
    120     -16.6616      2.00000
    121     -16.6468      2.00000
    122     -16.6340      2.00000
    123     -16.6089      2.00000
    124     -16.6054      2.00000
    125     -16.6020      2.00000
    126     -16.5873      2.00000
    127     -16.5765      2.00000
    128     -16.5734      2.00000
    129     -16.5547      2.00000
    130     -16.5533      2.00000
    131     -16.5406      2.00000
    132     -16.4962      2.00000
    133     -16.4946      2.00000
    134     -16.4655      2.00000
    135     -16.4312      2.00000
    136     -16.4303      2.00000
    137     -16.4115      2.00000
    138     -16.3630      2.00000
    139     -16.3554      2.00000
    140     -15.7593      2.00000
    141     -15.6938      2.00000
    142     -15.6813      2.00000
    143     -15.6533      2.00000
    144     -15.5637      2.00000
    145     -15.5138      2.00000
    146     -15.4662      2.00000
    147     -15.4609      2.00000
    148     -15.4455      2.00000
    149     -15.4337      2.00000
    150     -15.4019      2.00000
    151     -15.3795      2.00000
    152     -15.3541      2.00000
    153     -15.3479      2.00000
    154     -15.3443      2.00000
    155     -15.3287      2.00000
    156     -15.3250      2.00000
    157     -15.2909      2.00000
    158     -15.2651      2.00000
    159     -15.2624      2.00000
    160     -15.2322      2.00000
    161     -15.2063      2.00000
    162     -15.1932      2.00000
    163     -15.1876      2.00000
    164     -15.1815      2.00000
    165     -15.1798      2.00000
    166     -15.1662      2.00000
    167     -15.1462      2.00000
    168     -15.1356      2.00000
    169     -15.1288      2.00000
    170     -15.1210      2.00000
    171     -15.1017      2.00000
    172     -15.0984      2.00000
    173     -15.0748      2.00000
    174     -15.0703      2.00000
    175     -15.0692      2.00000
    176     -15.0158      2.00000
    177     -15.0018      2.00000
    178     -15.0002      2.00000
    179     -14.9787      2.00000
    180     -14.9717      2.00000
    181     -14.9696      2.00000
    182     -14.9418      2.00000
    183     -14.9377      2.00000
    184     -14.9334      2.00000
    185     -14.9298      2.00000
    186     -14.9033      2.00000
    187     -14.8755      2.00000
    188     -14.8704      2.00000
    189     -14.8421      2.00000
    190     -14.8387      2.00000
    191     -14.8367      2.00000
    192     -14.7745      2.00000
    193     -14.7701      2.00000
    194     -14.7557      2.00000
    195     -14.6610      2.00000
    196     -14.6316      2.00000
    197     -14.5388      2.00000
    198     -14.4695      2.00000
    199      -6.2491      2.00000
    200      -5.4944      2.00000
    201      -5.2212      2.00000
    202      -5.1767      2.00000
    203      -5.1753      2.00000
    204      -5.1080      2.00000
    205      -5.0074      2.00000
    206      -4.9869      2.00000
    207      -4.9543      2.00000
    208      -4.9113      2.00000
    209      -4.9030      2.00000
    210      -4.8254      2.00000
    211      -4.7696      2.00000
    212      -4.7574      2.00000
    213      -4.6792      2.00000
    214      -4.6722      2.00000
    215      -4.6561      2.00000
    216      -4.6029      2.00000
    217      -4.6012      2.00000
    218      -3.3774      2.00000
    219      -3.3197      2.00000
    220      -3.3046      2.00000
    221      -3.2113      2.00000
    222      -3.1562      2.00000
    223      -3.0990      2.00000
    224      -3.0815      2.00000
    225      -3.0644      2.00000
    226      -3.0544      2.00000
    227      -2.9815      2.00000
    228      -2.9656      2.00000
    229      -2.9623      2.00000
    230      -2.9305      2.00000
    231      -2.9169      2.00000
    232      -2.9071      2.00000
    233      -2.8713      2.00000
    234      -2.8580      2.00000
    235      -2.8539      2.00000
    236      -2.8314      2.00000
    237      -2.8186      2.00000
    238      -2.7986      2.00000
    239      -2.7857      2.00000
    240      -2.7728      2.00000
    241      -2.7635      2.00000
    242      -2.7460      2.00000
    243      -2.7292      2.00000
    244      -2.7080      2.00000
    245      -2.6771      2.00000
    246      -2.6622      2.00000
    247      -2.6419      2.00000
    248      -2.6398      2.00000
    249      -2.6287      2.00000
    250      -2.6109      2.00000
    251      -2.6033      2.00000
    252      -2.5879      2.00000
    253      -2.5497      2.00000
    254      -2.5359      2.00000
    255      -2.5216      2.00000
    256      -2.5122      2.00000
    257      -2.4973      2.00000
    258      -2.4809      2.00000
    259      -2.4603      2.00000
    260      -2.4547      2.00000
    261      -2.3969      2.00000
    262      -2.3854      2.00000
    263      -2.3786      2.00000
    264      -2.3573      2.00000
    265      -2.3528      2.00000
    266      -2.3381      2.00000
    267      -2.3083      2.00000
    268      -2.2962      2.00000
    269      -2.2891      2.00000
    270      -2.2073      2.00000
    271      -2.2033      2.00000
    272      -2.1984      2.00000
    273      -2.1784      2.00000
    274      -2.1744      2.00000
    275      -2.1680      2.00000
    276      -1.9477      2.00000
    277      -1.6418      2.00000
    278      -1.3344      2.00000
    279      -1.2935      2.00000
    280      -1.2519      2.00000
    281      -1.0796      2.00000
    282      -1.0649      2.00000
    283      -1.0152      2.00000
    284      -0.9723      2.00000
    285      -0.9213      2.00000
    286      -0.9114      2.00000
    287      -0.8812      2.00000
    288      -0.8658      2.00000
    289      -0.8498      2.00000
    290      -0.8261      2.00000
    291      -0.7576      2.00000
    292      -0.7532      2.00000
    293      -0.7179      2.00000
    294      -0.7129      2.00000
    295      -0.6841      2.00000
    296      -0.6544      2.00000
    297      -0.6400      2.00000
    298      -0.6248      2.00000
    299      -0.6079      2.00000
    300      -0.5895      2.00000
    301      -0.5758      2.00000
    302      -0.5632      2.00000
    303      -0.5538      2.00000
    304      -0.5364      2.00000
    305      -0.5182      2.00000
    306      -0.4989      2.00000
    307      -0.4504      2.00000
    308      -0.4363      2.00000
    309      -0.4146      2.00000
    310      -0.4105      2.00000
    311      -0.4047      2.00000
    312      -0.3922      2.00000
    313      -0.3857      2.00000
    314      -0.3788      2.00000
    315      -0.3708      2.00000
    316      -0.3567      2.00000
    317      -0.3166      2.00000
    318      -0.3096      2.00000
    319      -0.2937      2.00000
    320      -0.2846      2.00000
    321      -0.2649      2.00000
    322      -0.2583      2.00000
    323      -0.2336      2.00000
    324      -0.2295      2.00000
    325      -0.1920      2.00000
    326      -0.1838      2.00000
    327      -0.1339      2.00000
    328      -0.1298      2.00000
    329      -0.1201      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0977      2.00000
    333      -0.0781      2.00000
    334      -0.0676      2.00000
    335      -0.0358      2.00000
    336      -0.0085      2.00000
    337      -0.0016      2.00000
    338       0.0173      2.00000
    339       0.0651      2.00000
    340       0.0757      2.00000
    341       0.0979      2.00000
    342       0.1450      2.00000
    343       0.1505      2.00000
    344       0.1564      2.00000
    345       0.1754      2.00000
    346       0.2079      2.00000
    347       0.2207      2.00000
    348       0.2264      2.00000
    349       0.2600      2.00000
    350       0.2648      2.00000
    351       0.2697      2.00000
    352       0.2763      2.00000
    353       0.2838      2.00000
    354       0.3078      2.00000
    355       0.3610      2.00000
    356       0.3671      2.00000
    357       0.3786      2.00000
    358       0.3900      2.00000
    359       0.4002      2.00000
    360       0.4308      2.00000
    361       0.4374      2.00000
    362       0.4435      2.00000
    363       0.5074      2.00000
    364       0.5112      2.00000
    365       0.5570      2.00000
    366       0.6346      2.00000
    367       0.6373      2.00000
    368       0.7402      2.00000
    369       0.7671      2.00000
    370       0.7961      2.00000
    371       0.8729      2.00000
    372       0.8949      2.00000
    373       0.9191      2.00000
    374       0.9778      2.00000
    375       0.9921      2.00000
    376       1.0028      2.00000
    377       1.0211      2.00000
    378       1.0303      2.00000
    379       1.0595      2.00000
    380       1.0638      2.00000
    381       1.0893      2.00000
    382       1.1057      2.00000
    383       1.1304      2.00000
    384       1.1537      2.00000
    385       1.1653      2.00000
    386       1.1717      2.00000
    387       1.1924      2.00000
    388       1.2000      2.00000
    389       1.2125      2.00000
    390       1.2305      2.00000
    391       1.2536      2.00000
    392       1.2726      2.00000
    393       1.2831      2.00000
    394       1.2957      2.00000
    395       1.3091      2.00000
    396       1.3178      2.00000
    397       1.3390      2.00000
    398       1.3593      2.00000
    399       1.3986      2.00000
    400       1.4176      2.00000
    401       1.4269      2.00000
    402       1.4436      2.00000
    403       1.4483      2.00000
    404       1.4671      2.00000
    405       1.4727      2.00000
    406       1.4758      2.00000
    407       1.4976      2.00000
    408       1.5119      2.00000
    409       1.5232      2.00000
    410       1.5593      2.00000
    411       1.5673      2.00000
    412       1.5745      2.00000
    413       1.6001      2.00000
    414       1.6097      2.00000
    415       1.6307      2.00000
    416       1.6409      2.00000
    417       1.6579      2.00000
    418       1.6875      2.00000
    419       1.7035      2.00000
    420       1.7261      2.00000
    421       1.7308      2.00000
    422       1.7616      2.00000
    423       1.7660      2.00000
    424       1.8209      2.00000
    425       1.8272      2.00000
    426       1.8488      2.00000
    427       1.9000      2.00000
    428       1.9009      2.00000
    429       1.9232      2.00000
    430       1.9761      2.00000
    431       1.9815      2.00000
    432       1.9952      2.00000
    433       7.0164      0.00000
    434       7.6780      0.00000
    435       7.7311      0.00000
    436       8.1137      0.00000
    437       8.1598      0.00000
    438       8.2578      0.00000
    439       8.3645      0.00000
    440       8.4186      0.00000
    441       8.4443      0.00000
    442       8.4883      0.00000
    443       8.5130      0.00000
    444       8.5342      0.00000
    445       8.5694      0.00000
    446       8.5888      0.00000
    447       8.6069      0.00000
    448       8.6335      0.00000
    449       8.7001      0.00000
    450       8.7031      0.00000
    451       8.7361      0.00000
    452       8.7532      0.00000
    453       8.7691      0.00000
    454       8.7970      0.00000
    455       8.8354      0.00000
    456       8.8496      0.00000
    457       8.8794      0.00000
    458       8.8915      0.00000
    459       8.9151      0.00000
    460       8.9286      0.00000
    461       8.9335      0.00000
    462       8.9382      0.00000
    463       8.9636      0.00000
    464       8.9725      0.00000
    465       8.9876      0.00000
    466       8.9952      0.00000
    467       9.0309      0.00000
    468       9.0532      0.00000
    469       9.0765      0.00000
    470       9.1072      0.00000
    471       9.1339      0.00000
    472       9.1800      0.00000
    473       9.1900      0.00000
    474       9.2108      0.00000
    475       9.2194      0.00000
    476       9.2328      0.00000
    477       9.2346      0.00000
    478       9.2624      0.00000
    479       9.2683      0.00000
    480       9.2923      0.00000
    481       9.2973      0.00000
    482       9.3012      0.00000
    483       9.3136      0.00000
    484       9.3268      0.00000
    485       9.3551      0.00000
    486       9.3843      0.00000
    487       9.3923      0.00000
    488       9.4130      0.00000
    489       9.4341      0.00000
    490       9.4438      0.00000
    491       9.4625      0.00000
    492       9.4679      0.00000
    493       9.4802      0.00000
    494       9.4881      0.00000
    495       9.5050      0.00000
    496       9.5182      0.00000
    497       9.5266      0.00000
    498       9.5529      0.00000
    499       9.5618      0.00000
    500       9.5928      0.00000
    501       9.6092      0.00000
    502       9.6178      0.00000
    503       9.6271      0.00000
    504       9.6417      0.00000
    505       9.6525      0.00000
    506       9.6656      0.00000
    507       9.6777      0.00000
    508       9.6835      0.00000
    509       9.6868      0.00000
    510       9.7141      0.00000
    511       9.7245      0.00000
    512       9.7346      0.00000
    513       9.7590      0.00000
    514       9.7635      0.00000
    515       9.7818      0.00000
    516       9.7977      0.00000
    517       9.8072      0.00000
    518       9.8135      0.00000
    519       9.8299      0.00000
    520       9.8477      0.00000
    521       9.8582      0.00000
    522       9.8785      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3792      2.00000
      2     -36.2301      2.00000
      3     -36.1955      2.00000
      4     -36.1568      2.00000
      5     -36.1519      2.00000
      6     -36.0918      2.00000
      7     -36.0501      2.00000
      8     -36.0133      2.00000
      9     -35.9706      2.00000
     10     -35.9296      2.00000
     11     -35.9172      2.00000
     12     -35.8658      2.00000
     13     -35.8481      2.00000
     14     -35.8465      2.00000
     15     -35.8160      2.00000
     16     -35.8092      2.00000
     17     -35.7581      2.00000
     18     -35.7292      2.00000
     19     -35.6880      2.00000
     20     -35.6626      2.00000
     21     -35.6542      2.00000
     22     -35.5828      2.00000
     23     -35.5740      2.00000
     24     -35.5683      2.00000
     25     -35.5050      2.00000
     26     -35.5020      2.00000
     27     -35.4942      2.00000
     28     -35.4668      2.00000
     29     -35.4437      2.00000
     30     -35.4407      2.00000
     31     -18.6628      2.00000
     32     -18.6139      2.00000
     33     -18.5072      2.00000
     34     -18.4249      2.00000
     35     -18.3434      2.00000
     36     -18.3299      2.00000
     37     -18.2666      2.00000
     38     -18.2478      2.00000
     39     -18.2069      2.00000
     40     -18.1565      2.00000
     41     -18.1275      2.00000
     42     -18.0856      2.00000
     43     -18.0830      2.00000
     44     -18.0510      2.00000
     45     -18.0248      2.00000
     46     -18.0098      2.00000
     47     -17.9762      2.00000
     48     -17.9198      2.00000
     49     -17.8653      2.00000
     50     -17.6346      2.00000
     51     -17.6026      2.00000
     52     -17.5083      2.00000
     53     -17.4958      2.00000
     54     -17.4689      2.00000
     55     -17.4499      2.00000
     56     -17.4348      2.00000
     57     -17.3831      2.00000
     58     -17.3609      2.00000
     59     -17.3335      2.00000
     60     -17.3164      2.00000
     61     -17.3044      2.00000
     62     -17.2807      2.00000
     63     -17.2674      2.00000
     64     -17.2564      2.00000
     65     -17.2283      2.00000
     66     -17.2206      2.00000
     67     -17.2042      2.00000
     68     -17.2009      2.00000
     69     -17.1798      2.00000
     70     -17.1642      2.00000
     71     -17.1543      2.00000
     72     -17.1395      2.00000
     73     -17.1341      2.00000
     74     -17.1268      2.00000
     75     -17.1149      2.00000
     76     -17.1085      2.00000
     77     -17.0963      2.00000
     78     -17.0778      2.00000
     79     -17.0670      2.00000
     80     -17.0598      2.00000
     81     -17.0540      2.00000
     82     -17.0309      2.00000
     83     -17.0248      2.00000
     84     -17.0201      2.00000
     85     -17.0045      2.00000
     86     -16.9894      2.00000
     87     -16.9816      2.00000
     88     -16.9764      2.00000
     89     -16.9664      2.00000
     90     -16.9621      2.00000
     91     -16.9519      2.00000
     92     -16.9416      2.00000
     93     -16.9369      2.00000
     94     -16.9255      2.00000
     95     -16.9092      2.00000
     96     -16.8995      2.00000
     97     -16.8882      2.00000
     98     -16.8753      2.00000
     99     -16.8591      2.00000
    100     -16.8447      2.00000
    101     -16.8409      2.00000
    102     -16.8358      2.00000
    103     -16.8311      2.00000
    104     -16.8217      2.00000
    105     -16.8199      2.00000
    106     -16.8077      2.00000
    107     -16.7952      2.00000
    108     -16.7766      2.00000
    109     -16.7697      2.00000
    110     -16.7630      2.00000
    111     -16.7497      2.00000
    112     -16.7398      2.00000
    113     -16.7318      2.00000
    114     -16.7225      2.00000
    115     -16.7155      2.00000
    116     -16.7116      2.00000
    117     -16.7016      2.00000
    118     -16.6798      2.00000
    119     -16.6668      2.00000
    120     -16.6537      2.00000
    121     -16.6320      2.00000
    122     -16.6263      2.00000
    123     -16.6090      2.00000
    124     -16.6034      2.00000
    125     -16.6001      2.00000
    126     -16.5863      2.00000
    127     -16.5835      2.00000
    128     -16.5706      2.00000
    129     -16.5588      2.00000
    130     -16.5510      2.00000
    131     -16.5383      2.00000
    132     -16.5103      2.00000
    133     -16.4849      2.00000
    134     -16.4689      2.00000
    135     -16.4429      2.00000
    136     -16.4152      2.00000
    137     -16.3979      2.00000
    138     -16.3770      2.00000
    139     -16.3572      2.00000
    140     -15.7528      2.00000
    141     -15.7091      2.00000
    142     -15.6858      2.00000
    143     -15.6114      2.00000
    144     -15.5522      2.00000
    145     -15.5107      2.00000
    146     -15.4926      2.00000
    147     -15.4816      2.00000
    148     -15.4476      2.00000
    149     -15.4145      2.00000
    150     -15.4065      2.00000
    151     -15.3791      2.00000
    152     -15.3718      2.00000
    153     -15.3597      2.00000
    154     -15.3386      2.00000
    155     -15.3237      2.00000
    156     -15.3101      2.00000
    157     -15.2914      2.00000
    158     -15.2670      2.00000
    159     -15.2545      2.00000
    160     -15.2320      2.00000
    161     -15.2219      2.00000
    162     -15.2089      2.00000
    163     -15.1977      2.00000
    164     -15.1906      2.00000
    165     -15.1799      2.00000
    166     -15.1547      2.00000
    167     -15.1529      2.00000
    168     -15.1452      2.00000
    169     -15.1282      2.00000
    170     -15.1194      2.00000
    171     -15.0942      2.00000
    172     -15.0800      2.00000
    173     -15.0674      2.00000
    174     -15.0622      2.00000
    175     -15.0575      2.00000
    176     -15.0486      2.00000
    177     -15.0229      2.00000
    178     -15.0128      2.00000
    179     -15.0047      2.00000
    180     -14.9786      2.00000
    181     -14.9609      2.00000
    182     -14.9526      2.00000
    183     -14.9372      2.00000
    184     -14.9241      2.00000
    185     -14.9011      2.00000
    186     -14.8961      2.00000
    187     -14.8768      2.00000
    188     -14.8639      2.00000
    189     -14.8444      2.00000
    190     -14.8376      2.00000
    191     -14.8037      2.00000
    192     -14.7838      2.00000
    193     -14.7676      2.00000
    194     -14.7457      2.00000
    195     -14.6470      2.00000
    196     -14.6213      2.00000
    197     -14.5280      2.00000
    198     -14.4735      2.00000
    199      -6.2581      2.00000
    200      -5.3848      2.00000
    201      -5.2857      2.00000
    202      -5.2015      2.00000
    203      -5.1212      2.00000
    204      -5.0524      2.00000
    205      -5.0225      2.00000
    206      -4.9910      2.00000
    207      -4.9523      2.00000
    208      -4.9200      2.00000
    209      -4.9029      2.00000
    210      -4.8196      2.00000
    211      -4.8017      2.00000
    212      -4.7756      2.00000
    213      -4.7133      2.00000
    214      -4.6854      2.00000
    215      -4.6673      2.00000
    216      -4.6136      2.00000
    217      -4.5466      2.00000
    218      -3.5865      2.00000
    219      -3.4216      2.00000
    220      -3.3474      2.00000
    221      -3.2677      2.00000
    222      -3.1557      2.00000
    223      -3.1392      2.00000
    224      -3.1215      2.00000
    225      -3.1078      2.00000
    226      -3.0777      2.00000
    227      -3.0330      2.00000
    228      -3.0107      2.00000
    229      -2.9776      2.00000
    230      -2.9736      2.00000
    231      -2.9514      2.00000
    232      -2.9249      2.00000
    233      -2.9092      2.00000
    234      -2.8770      2.00000
    235      -2.8451      2.00000
    236      -2.8384      2.00000
    237      -2.8111      2.00000
    238      -2.7940      2.00000
    239      -2.7668      2.00000
    240      -2.7581      2.00000
    241      -2.7464      2.00000
    242      -2.7402      2.00000
    243      -2.7188      2.00000
    244      -2.7067      2.00000
    245      -2.6798      2.00000
    246      -2.6739      2.00000
    247      -2.6501      2.00000
    248      -2.6217      2.00000
    249      -2.6076      2.00000
    250      -2.6027      2.00000
    251      -2.5819      2.00000
    252      -2.5639      2.00000
    253      -2.5431      2.00000
    254      -2.5278      2.00000
    255      -2.5129      2.00000
    256      -2.5100      2.00000
    257      -2.4966      2.00000
    258      -2.4568      2.00000
    259      -2.4498      2.00000
    260      -2.4044      2.00000
    261      -2.3905      2.00000
    262      -2.3823      2.00000
    263      -2.3625      2.00000
    264      -2.3381      2.00000
    265      -2.3283      2.00000
    266      -2.2898      2.00000
    267      -2.2676      2.00000
    268      -2.2390      2.00000
    269      -2.2255      2.00000
    270      -2.2204      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1266      2.00000
    274      -2.0973      2.00000
    275      -2.0644      2.00000
    276      -1.9478      2.00000
    277      -1.6354      2.00000
    278      -1.3409      2.00000
    279      -1.2002      2.00000
    280      -1.0830      2.00000
    281      -1.0770      2.00000
    282      -1.0116      2.00000
    283      -0.9777      2.00000
    284      -0.9549      2.00000
    285      -0.9248      2.00000
    286      -0.8680      2.00000
    287      -0.8256      2.00000
    288      -0.8153      2.00000
    289      -0.8095      2.00000
    290      -0.7745      2.00000
    291      -0.7703      2.00000
    292      -0.7409      2.00000
    293      -0.7181      2.00000
    294      -0.7142      2.00000
    295      -0.6769      2.00000
    296      -0.6681      2.00000
    297      -0.6582      2.00000
    298      -0.6362      2.00000
    299      -0.6173      2.00000
    300      -0.6048      2.00000
    301      -0.5909      2.00000
    302      -0.5713      2.00000
    303      -0.5529      2.00000
    304      -0.5338      2.00000
    305      -0.5171      2.00000
    306      -0.4877      2.00000
    307      -0.4793      2.00000
    308      -0.4550      2.00000
    309      -0.4468      2.00000
    310      -0.4252      2.00000
    311      -0.3929      2.00000
    312      -0.3925      2.00000
    313      -0.3703      2.00000
    314      -0.3662      2.00000
    315      -0.3555      2.00000
    316      -0.3268      2.00000
    317      -0.3179      2.00000
    318      -0.3127      2.00000
    319      -0.3021      2.00000
    320      -0.2928      2.00000
    321      -0.2637      2.00000
    322      -0.2399      2.00000
    323      -0.2353      2.00000
    324      -0.2280      2.00000
    325      -0.2178      2.00000
    326      -0.2066      2.00000
    327      -0.1807      2.00000
    328      -0.1604      2.00000
    329      -0.1555      2.00000
    330      -0.1325      2.00000
    331      -0.1262      2.00000
    332      -0.1108      2.00000
    333      -0.0762      2.00000
    334      -0.0621      2.00000
    335      -0.0522      2.00000
    336      -0.0153      2.00000
    337       0.0001      2.00000
    338       0.0082      2.00000
    339       0.0350      2.00000
    340       0.0386      2.00000
    341       0.0539      2.00000
    342       0.0816      2.00000
    343       0.0889      2.00000
    344       0.1160      2.00000
    345       0.1510      2.00000
    346       0.1589      2.00000
    347       0.1954      2.00000
    348       0.2094      2.00000
    349       0.2149      2.00000
    350       0.2317      2.00000
    351       0.2479      2.00000
    352       0.2764      2.00000
    353       0.2934      2.00000
    354       0.3233      2.00000
    355       0.3288      2.00000
    356       0.3711      2.00000
    357       0.4054      2.00000
    358       0.4143      2.00000
    359       0.4465      2.00000
    360       0.4627      2.00000
    361       0.4772      2.00000
    362       0.5158      2.00000
    363       0.5370      2.00000
    364       0.5680      2.00000
    365       0.6257      2.00000
    366       0.6709      2.00000
    367       0.6910      2.00000
    368       0.7053      2.00000
    369       0.7095      2.00000
    370       0.7454      2.00000
    371       0.8250      2.00000
    372       0.8790      2.00000
    373       0.9149      2.00000
    374       0.9509      2.00000
    375       0.9774      2.00000
    376       0.9879      2.00000
    377       1.0455      2.00000
    378       1.0602      2.00000
    379       1.0743      2.00000
    380       1.0890      2.00000
    381       1.1059      2.00000
    382       1.1205      2.00000
    383       1.1329      2.00000
    384       1.1652      2.00000
    385       1.1958      2.00000
    386       1.2112      2.00000
    387       1.2206      2.00000
    388       1.2382      2.00000
    389       1.2448      2.00000
    390       1.2608      2.00000
    391       1.2682      2.00000
    392       1.2803      2.00000
    393       1.2953      2.00000
    394       1.3133      2.00000
    395       1.3223      2.00000
    396       1.3290      2.00000
    397       1.3505      2.00000
    398       1.3697      2.00000
    399       1.3952      2.00000
    400       1.4026      2.00000
    401       1.4062      2.00000
    402       1.4247      2.00000
    403       1.4448      2.00000
    404       1.4517      2.00000
    405       1.4604      2.00000
    406       1.4649      2.00000
    407       1.4854      2.00000
    408       1.5000      2.00000
    409       1.5087      2.00000
    410       1.5151      2.00000
    411       1.5581      2.00000
    412       1.5614      2.00000
    413       1.5843      2.00000
    414       1.5885      2.00000
    415       1.6018      2.00000
    416       1.6139      2.00000
    417       1.6266      2.00000
    418       1.6469      2.00000
    419       1.6779      2.00000
    420       1.7112      2.00000
    421       1.7215      2.00000
    422       1.7391      2.00000
    423       1.7483      2.00000
    424       1.7623      2.00000
    425       1.7727      2.00000
    426       1.7988      2.00000
    427       1.8286      2.00000
    428       1.8801      2.00000
    429       1.9227      2.00000
    430       1.9373      2.00000
    431       1.9924      2.00000
    432       2.0299      2.00000
    433       7.5971      0.00000
    434       7.9544      0.00000
    435       8.0521      0.00000
    436       8.1019      0.00000
    437       8.1777      0.00000
    438       8.2060      0.00000
    439       8.2847      0.00000
    440       8.3924      0.00000
    441       8.3954      0.00000
    442       8.4508      0.00000
    443       8.4780      0.00000
    444       8.4991      0.00000
    445       8.5519      0.00000
    446       8.5997      0.00000
    447       8.6117      0.00000
    448       8.6414      0.00000
    449       8.6526      0.00000
    450       8.6741      0.00000
    451       8.6935      0.00000
    452       8.7491      0.00000
    453       8.7730      0.00000
    454       8.8056      0.00000
    455       8.8099      0.00000
    456       8.8197      0.00000
    457       8.8483      0.00000
    458       8.8702      0.00000
    459       8.8904      0.00000
    460       8.9116      0.00000
    461       8.9229      0.00000
    462       8.9681      0.00000
    463       8.9881      0.00000
    464       8.9980      0.00000
    465       9.0182      0.00000
    466       9.0524      0.00000
    467       9.0789      0.00000
    468       9.0908      0.00000
    469       9.1119      0.00000
    470       9.1225      0.00000
    471       9.1503      0.00000
    472       9.1585      0.00000
    473       9.1649      0.00000
    474       9.1719      0.00000
    475       9.2023      0.00000
    476       9.2145      0.00000
    477       9.2427      0.00000
    478       9.2503      0.00000
    479       9.2597      0.00000
    480       9.2844      0.00000
    481       9.2888      0.00000
    482       9.2959      0.00000
    483       9.3058      0.00000
    484       9.3283      0.00000
    485       9.3491      0.00000
    486       9.3591      0.00000
    487       9.3681      0.00000
    488       9.3853      0.00000
    489       9.3954      0.00000
    490       9.4105      0.00000
    491       9.4294      0.00000
    492       9.4384      0.00000
    493       9.4527      0.00000
    494       9.4707      0.00000
    495       9.4971      0.00000
    496       9.5055      0.00000
    497       9.5230      0.00000
    498       9.5378      0.00000
    499       9.5401      0.00000
    500       9.5664      0.00000
    501       9.5772      0.00000
    502       9.5836      0.00000
    503       9.5941      0.00000
    504       9.5977      0.00000
    505       9.6195      0.00000
    506       9.6309      0.00000
    507       9.6494      0.00000
    508       9.6580      0.00000
    509       9.6726      0.00000
    510       9.6773      0.00000
    511       9.6865      0.00000
    512       9.7035      0.00000
    513       9.7096      0.00000
    514       9.7300      0.00000
    515       9.7563      0.00000
    516       9.7628      0.00000
    517       9.7935      0.00000
    518       9.8095      0.00000
    519       9.8245      0.00000
    520       9.8337      0.00000
    521       9.8523      0.00000
    522       9.8713      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3792      2.00000
      2     -36.2301      2.00000
      3     -36.1955      2.00000
      4     -36.1568      2.00000
      5     -36.1519      2.00000
      6     -36.0918      2.00000
      7     -36.0501      2.00000
      8     -36.0133      2.00000
      9     -35.9706      2.00000
     10     -35.9296      2.00000
     11     -35.9172      2.00000
     12     -35.8658      2.00000
     13     -35.8481      2.00000
     14     -35.8465      2.00000
     15     -35.8160      2.00000
     16     -35.8092      2.00000
     17     -35.7581      2.00000
     18     -35.7292      2.00000
     19     -35.6880      2.00000
     20     -35.6626      2.00000
     21     -35.6542      2.00000
     22     -35.5828      2.00000
     23     -35.5740      2.00000
     24     -35.5683      2.00000
     25     -35.5050      2.00000
     26     -35.5020      2.00000
     27     -35.4942      2.00000
     28     -35.4668      2.00000
     29     -35.4437      2.00000
     30     -35.4407      2.00000
     31     -18.6712      2.00000
     32     -18.5683      2.00000
     33     -18.5464      2.00000
     34     -18.4133      2.00000
     35     -18.3648      2.00000
     36     -18.3258      2.00000
     37     -18.2612      2.00000
     38     -18.2519      2.00000
     39     -18.2040      2.00000
     40     -18.1589      2.00000
     41     -18.1350      2.00000
     42     -18.0872      2.00000
     43     -18.0753      2.00000
     44     -18.0515      2.00000
     45     -18.0251      2.00000
     46     -18.0051      2.00000
     47     -17.9770      2.00000
     48     -17.9266      2.00000
     49     -17.8645      2.00000
     50     -17.6135      2.00000
     51     -17.5836      2.00000
     52     -17.5266      2.00000
     53     -17.5053      2.00000
     54     -17.4486      2.00000
     55     -17.4308      2.00000
     56     -17.4109      2.00000
     57     -17.4099      2.00000
     58     -17.3627      2.00000
     59     -17.3564      2.00000
     60     -17.3297      2.00000
     61     -17.3151      2.00000
     62     -17.2937      2.00000
     63     -17.2658      2.00000
     64     -17.2480      2.00000
     65     -17.2321      2.00000
     66     -17.2159      2.00000
     67     -17.2042      2.00000
     68     -17.2038      2.00000
     69     -17.1953      2.00000
     70     -17.1651      2.00000
     71     -17.1435      2.00000
     72     -17.1385      2.00000
     73     -17.1311      2.00000
     74     -17.1192      2.00000
     75     -17.1119      2.00000
     76     -17.1046      2.00000
     77     -17.0880      2.00000
     78     -17.0793      2.00000
     79     -17.0703      2.00000
     80     -17.0654      2.00000
     81     -17.0428      2.00000
     82     -17.0352      2.00000
     83     -17.0278      2.00000
     84     -17.0172      2.00000
     85     -17.0005      2.00000
     86     -17.0002      2.00000
     87     -16.9897      2.00000
     88     -16.9788      2.00000
     89     -16.9661      2.00000
     90     -16.9600      2.00000
     91     -16.9483      2.00000
     92     -16.9420      2.00000
     93     -16.9349      2.00000
     94     -16.9239      2.00000
     95     -16.9101      2.00000
     96     -16.8935      2.00000
     97     -16.8884      2.00000
     98     -16.8846      2.00000
     99     -16.8710      2.00000
    100     -16.8513      2.00000
    101     -16.8402      2.00000
    102     -16.8331      2.00000
    103     -16.8303      2.00000
    104     -16.8231      2.00000
    105     -16.8147      2.00000
    106     -16.8050      2.00000
    107     -16.7973      2.00000
    108     -16.7700      2.00000
    109     -16.7673      2.00000
    110     -16.7529      2.00000
    111     -16.7466      2.00000
    112     -16.7414      2.00000
    113     -16.7299      2.00000
    114     -16.7191      2.00000
    115     -16.7114      2.00000
    116     -16.7066      2.00000
    117     -16.7024      2.00000
    118     -16.6940      2.00000
    119     -16.6736      2.00000
    120     -16.6514      2.00000
    121     -16.6379      2.00000
    122     -16.6251      2.00000
    123     -16.6138      2.00000
    124     -16.6013      2.00000
    125     -16.5954      2.00000
    126     -16.5900      2.00000
    127     -16.5827      2.00000
    128     -16.5660      2.00000
    129     -16.5545      2.00000
    130     -16.5521      2.00000
    131     -16.5366      2.00000
    132     -16.5105      2.00000
    133     -16.4885      2.00000
    134     -16.4662      2.00000
    135     -16.4413      2.00000
    136     -16.4099      2.00000
    137     -16.3990      2.00000
    138     -16.3831      2.00000
    139     -16.3529      2.00000
    140     -15.7399      2.00000
    141     -15.6930      2.00000
    142     -15.6807      2.00000
    143     -15.6257      2.00000
    144     -15.5602      2.00000
    145     -15.5063      2.00000
    146     -15.4993      2.00000
    147     -15.4865      2.00000
    148     -15.4395      2.00000
    149     -15.4290      2.00000
    150     -15.4236      2.00000
    151     -15.3858      2.00000
    152     -15.3635      2.00000
    153     -15.3503      2.00000
    154     -15.3471      2.00000
    155     -15.3316      2.00000
    156     -15.3063      2.00000
    157     -15.2881      2.00000
    158     -15.2737      2.00000
    159     -15.2566      2.00000
    160     -15.2238      2.00000
    161     -15.2133      2.00000
    162     -15.2077      2.00000
    163     -15.1944      2.00000
    164     -15.1867      2.00000
    165     -15.1860      2.00000
    166     -15.1630      2.00000
    167     -15.1515      2.00000
    168     -15.1447      2.00000
    169     -15.1219      2.00000
    170     -15.1146      2.00000
    171     -15.1014      2.00000
    172     -15.0842      2.00000
    173     -15.0617      2.00000
    174     -15.0602      2.00000
    175     -15.0554      2.00000
    176     -15.0543      2.00000
    177     -15.0162      2.00000
    178     -15.0125      2.00000
    179     -15.0038      2.00000
    180     -14.9768      2.00000
    181     -14.9628      2.00000
    182     -14.9486      2.00000
    183     -14.9394      2.00000
    184     -14.9198      2.00000
    185     -14.9026      2.00000
    186     -14.9000      2.00000
    187     -14.8797      2.00000
    188     -14.8607      2.00000
    189     -14.8470      2.00000
    190     -14.8392      2.00000
    191     -14.8027      2.00000
    192     -14.7807      2.00000
    193     -14.7705      2.00000
    194     -14.7440      2.00000
    195     -14.6473      2.00000
    196     -14.6217      2.00000
    197     -14.5282      2.00000
    198     -14.4736      2.00000
    199      -6.2557      2.00000
    200      -5.3763      2.00000
    201      -5.2806      2.00000
    202      -5.2260      2.00000
    203      -5.1231      2.00000
    204      -5.0492      2.00000
    205      -5.0115      2.00000
    206      -4.9896      2.00000
    207      -4.9508      2.00000
    208      -4.9235      2.00000
    209      -4.9056      2.00000
    210      -4.8147      2.00000
    211      -4.8017      2.00000
    212      -4.7746      2.00000
    213      -4.7072      2.00000
    214      -4.6877      2.00000
    215      -4.6693      2.00000
    216      -4.6166      2.00000
    217      -4.5479      2.00000
    218      -3.5688      2.00000
    219      -3.3947      2.00000
    220      -3.2879      2.00000
    221      -3.2844      2.00000
    222      -3.1666      2.00000
    223      -3.1504      2.00000
    224      -3.1466      2.00000
    225      -3.1194      2.00000
    226      -3.0777      2.00000
    227      -3.0379      2.00000
    228      -3.0134      2.00000
    229      -2.9771      2.00000
    230      -2.9717      2.00000
    231      -2.9647      2.00000
    232      -2.9618      2.00000
    233      -2.9208      2.00000
    234      -2.8913      2.00000
    235      -2.8803      2.00000
    236      -2.8273      2.00000
    237      -2.8063      2.00000
    238      -2.7975      2.00000
    239      -2.7684      2.00000
    240      -2.7542      2.00000
    241      -2.7411      2.00000
    242      -2.7216      2.00000
    243      -2.7154      2.00000
    244      -2.7080      2.00000
    245      -2.6881      2.00000
    246      -2.6828      2.00000
    247      -2.6622      2.00000
    248      -2.6393      2.00000
    249      -2.6250      2.00000
    250      -2.5987      2.00000
    251      -2.5806      2.00000
    252      -2.5526      2.00000
    253      -2.5352      2.00000
    254      -2.5316      2.00000
    255      -2.5057      2.00000
    256      -2.4932      2.00000
    257      -2.4842      2.00000
    258      -2.4554      2.00000
    259      -2.4224      2.00000
    260      -2.4109      2.00000
    261      -2.3912      2.00000
    262      -2.3846      2.00000
    263      -2.3649      2.00000
    264      -2.3351      2.00000
    265      -2.2979      2.00000
    266      -2.2924      2.00000
    267      -2.2824      2.00000
    268      -2.2341      2.00000
    269      -2.2235      2.00000
    270      -2.2159      2.00000
    271      -2.1748      2.00000
    272      -2.1459      2.00000
    273      -2.1240      2.00000
    274      -2.0993      2.00000
    275      -2.0646      2.00000
    276      -1.9480      2.00000
    277      -1.6354      2.00000
    278      -1.2784      2.00000
    279      -1.1960      2.00000
    280      -1.1155      2.00000
    281      -1.0855      2.00000
    282      -1.0289      2.00000
    283      -0.9621      2.00000
    284      -0.9513      2.00000
    285      -0.9325      2.00000
    286      -0.8705      2.00000
    287      -0.8486      2.00000
    288      -0.8167      2.00000
    289      -0.8107      2.00000
    290      -0.7871      2.00000
    291      -0.7583      2.00000
    292      -0.7354      2.00000
    293      -0.7249      2.00000
    294      -0.7116      2.00000
    295      -0.6922      2.00000
    296      -0.6824      2.00000
    297      -0.6481      2.00000
    298      -0.6240      2.00000
    299      -0.6172      2.00000
    300      -0.6068      2.00000
    301      -0.5745      2.00000
    302      -0.5729      2.00000
    303      -0.5547      2.00000
    304      -0.5339      2.00000
    305      -0.5294      2.00000
    306      -0.4874      2.00000
    307      -0.4692      2.00000
    308      -0.4645      2.00000
    309      -0.4569      2.00000
    310      -0.4283      2.00000
    311      -0.4059      2.00000
    312      -0.4010      2.00000
    313      -0.3694      2.00000
    314      -0.3647      2.00000
    315      -0.3510      2.00000
    316      -0.3327      2.00000
    317      -0.3198      2.00000
    318      -0.3111      2.00000
    319      -0.2971      2.00000
    320      -0.2786      2.00000
    321      -0.2756      2.00000
    322      -0.2449      2.00000
    323      -0.2398      2.00000
    324      -0.2360      2.00000
    325      -0.2185      2.00000
    326      -0.2051      2.00000
    327      -0.1732      2.00000
    328      -0.1558      2.00000
    329      -0.1384      2.00000
    330      -0.1356      2.00000
    331      -0.1326      2.00000
    332      -0.1197      2.00000
    333      -0.0761      2.00000
    334      -0.0598      2.00000
    335      -0.0380      2.00000
    336      -0.0192      2.00000
    337      -0.0035      2.00000
    338       0.0024      2.00000
    339       0.0266      2.00000
    340       0.0435      2.00000
    341       0.0573      2.00000
    342       0.0745      2.00000
    343       0.0856      2.00000
    344       0.1288      2.00000
    345       0.1563      2.00000
    346       0.1753      2.00000
    347       0.1823      2.00000
    348       0.2057      2.00000
    349       0.2219      2.00000
    350       0.2384      2.00000
    351       0.2539      2.00000
    352       0.2717      2.00000
    353       0.3026      2.00000
    354       0.3241      2.00000
    355       0.3311      2.00000
    356       0.3683      2.00000
    357       0.3934      2.00000
    358       0.4160      2.00000
    359       0.4401      2.00000
    360       0.4649      2.00000
    361       0.4847      2.00000
    362       0.5091      2.00000
    363       0.5336      2.00000
    364       0.5641      2.00000
    365       0.6279      2.00000
    366       0.6752      2.00000
    367       0.6865      2.00000
    368       0.7084      2.00000
    369       0.7147      2.00000
    370       0.7669      2.00000
    371       0.8287      2.00000
    372       0.8624      2.00000
    373       0.9186      2.00000
    374       0.9633      2.00000
    375       0.9834      2.00000
    376       1.0167      2.00000
    377       1.0329      2.00000
    378       1.0541      2.00000
    379       1.0766      2.00000
    380       1.0812      2.00000
    381       1.1102      2.00000
    382       1.1173      2.00000
    383       1.1398      2.00000
    384       1.1638      2.00000
    385       1.1839      2.00000
    386       1.2032      2.00000
    387       1.2184      2.00000
    388       1.2309      2.00000
    389       1.2548      2.00000
    390       1.2622      2.00000
    391       1.2735      2.00000
    392       1.2855      2.00000
    393       1.2937      2.00000
    394       1.3177      2.00000
    395       1.3295      2.00000
    396       1.3401      2.00000
    397       1.3564      2.00000
    398       1.3817      2.00000
    399       1.3981      2.00000
    400       1.4025      2.00000
    401       1.4100      2.00000
    402       1.4191      2.00000
    403       1.4289      2.00000
    404       1.4457      2.00000
    405       1.4649      2.00000
    406       1.4729      2.00000
    407       1.4813      2.00000
    408       1.4886      2.00000
    409       1.4965      2.00000
    410       1.5064      2.00000
    411       1.5489      2.00000
    412       1.5568      2.00000
    413       1.5777      2.00000
    414       1.5866      2.00000
    415       1.5979      2.00000
    416       1.6190      2.00000
    417       1.6274      2.00000
    418       1.6684      2.00000
    419       1.6794      2.00000
    420       1.7153      2.00000
    421       1.7243      2.00000
    422       1.7301      2.00000
    423       1.7458      2.00000
    424       1.7614      2.00000
    425       1.7773      2.00000
    426       1.8006      2.00000
    427       1.8289      2.00000
    428       1.8820      2.00000
    429       1.9173      2.00000
    430       1.9393      2.00000
    431       1.9949      2.00000
    432       2.0304      2.00000
    433       7.6233      0.00000
    434       7.9490      0.00000
    435       8.0720      0.00000
    436       8.1158      0.00000
    437       8.1315      0.00000
    438       8.1863      0.00000
    439       8.3072      0.00000
    440       8.3900      0.00000
    441       8.4033      0.00000
    442       8.4319      0.00000
    443       8.4606      0.00000
    444       8.4809      0.00000
    445       8.5230      0.00000
    446       8.5796      0.00000
    447       8.6146      0.00000
    448       8.6198      0.00000
    449       8.6469      0.00000
    450       8.7077      0.00000
    451       8.7373      0.00000
    452       8.7683      0.00000
    453       8.7901      0.00000
    454       8.7955      0.00000
    455       8.8187      0.00000
    456       8.8300      0.00000
    457       8.8510      0.00000
    458       8.9025      0.00000
    459       8.9129      0.00000
    460       8.9173      0.00000
    461       8.9463      0.00000
    462       8.9559      0.00000
    463       8.9717      0.00000
    464       8.9951      0.00000
    465       9.0294      0.00000
    466       9.0427      0.00000
    467       9.0692      0.00000
    468       9.0792      0.00000
    469       9.1044      0.00000
    470       9.1226      0.00000
    471       9.1292      0.00000
    472       9.1405      0.00000
    473       9.1612      0.00000
    474       9.1826      0.00000
    475       9.1955      0.00000
    476       9.2058      0.00000
    477       9.2412      0.00000
    478       9.2441      0.00000
    479       9.2593      0.00000
    480       9.2810      0.00000
    481       9.2856      0.00000
    482       9.3020      0.00000
    483       9.3122      0.00000
    484       9.3271      0.00000
    485       9.3392      0.00000
    486       9.3526      0.00000
    487       9.3616      0.00000
    488       9.3788      0.00000
    489       9.3824      0.00000
    490       9.4082      0.00000
    491       9.4275      0.00000
    492       9.4530      0.00000
    493       9.4599      0.00000
    494       9.4711      0.00000
    495       9.4898      0.00000
    496       9.5041      0.00000
    497       9.5162      0.00000
    498       9.5312      0.00000
    499       9.5459      0.00000
    500       9.5524      0.00000
    501       9.5720      0.00000
    502       9.5831      0.00000
    503       9.5836      0.00000
    504       9.5985      0.00000
    505       9.6169      0.00000
    506       9.6244      0.00000
    507       9.6392      0.00000
    508       9.6544      0.00000
    509       9.6591      0.00000
    510       9.6665      0.00000
    511       9.6852      0.00000
    512       9.6941      0.00000
    513       9.7134      0.00000
    514       9.7361      0.00000
    515       9.7528      0.00000
    516       9.7745      0.00000
    517       9.7924      0.00000
    518       9.8026      0.00000
    519       9.8054      0.00000
    520       9.8453      0.00000
    521       9.8551      0.00000
    522       9.8645      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3792      2.00000
      2     -36.2301      2.00000
      3     -36.1955      2.00000
      4     -36.1568      2.00000
      5     -36.1519      2.00000
      6     -36.0918      2.00000
      7     -36.0501      2.00000
      8     -36.0133      2.00000
      9     -35.9706      2.00000
     10     -35.9296      2.00000
     11     -35.9172      2.00000
     12     -35.8658      2.00000
     13     -35.8481      2.00000
     14     -35.8465      2.00000
     15     -35.8160      2.00000
     16     -35.8092      2.00000
     17     -35.7581      2.00000
     18     -35.7292      2.00000
     19     -35.6880      2.00000
     20     -35.6626      2.00000
     21     -35.6542      2.00000
     22     -35.5828      2.00000
     23     -35.5740      2.00000
     24     -35.5683      2.00000
     25     -35.5050      2.00000
     26     -35.5020      2.00000
     27     -35.4942      2.00000
     28     -35.4668      2.00000
     29     -35.4437      2.00000
     30     -35.4407      2.00000
     31     -18.6521      2.00000
     32     -18.5681      2.00000
     33     -18.5563      2.00000
     34     -18.4279      2.00000
     35     -18.3357      2.00000
     36     -18.3257      2.00000
     37     -18.2703      2.00000
     38     -18.2455      2.00000
     39     -18.2099      2.00000
     40     -18.1654      2.00000
     41     -18.1611      2.00000
     42     -18.0866      2.00000
     43     -18.0763      2.00000
     44     -18.0549      2.00000
     45     -18.0265      2.00000
     46     -18.0042      2.00000
     47     -17.9810      2.00000
     48     -17.9263      2.00000
     49     -17.8623      2.00000
     50     -17.6315      2.00000
     51     -17.5424      2.00000
     52     -17.5117      2.00000
     53     -17.5021      2.00000
     54     -17.4950      2.00000
     55     -17.4551      2.00000
     56     -17.3884      2.00000
     57     -17.3726      2.00000
     58     -17.3470      2.00000
     59     -17.3294      2.00000
     60     -17.3223      2.00000
     61     -17.2995      2.00000
     62     -17.2989      2.00000
     63     -17.2790      2.00000
     64     -17.2742      2.00000
     65     -17.2412      2.00000
     66     -17.2274      2.00000
     67     -17.2064      2.00000
     68     -17.2025      2.00000
     69     -17.1915      2.00000
     70     -17.1731      2.00000
     71     -17.1521      2.00000
     72     -17.1420      2.00000
     73     -17.1307      2.00000
     74     -17.1227      2.00000
     75     -17.1058      2.00000
     76     -17.0985      2.00000
     77     -17.0953      2.00000
     78     -17.0735      2.00000
     79     -17.0664      2.00000
     80     -17.0546      2.00000
     81     -17.0527      2.00000
     82     -17.0404      2.00000
     83     -17.0302      2.00000
     84     -17.0166      2.00000
     85     -17.0038      2.00000
     86     -16.9918      2.00000
     87     -16.9815      2.00000
     88     -16.9756      2.00000
     89     -16.9641      2.00000
     90     -16.9613      2.00000
     91     -16.9579      2.00000
     92     -16.9416      2.00000
     93     -16.9380      2.00000
     94     -16.9241      2.00000
     95     -16.9000      2.00000
     96     -16.8927      2.00000
     97     -16.8859      2.00000
     98     -16.8812      2.00000
     99     -16.8695      2.00000
    100     -16.8611      2.00000
    101     -16.8448      2.00000
    102     -16.8421      2.00000
    103     -16.8318      2.00000
    104     -16.8236      2.00000
    105     -16.8139      2.00000
    106     -16.8079      2.00000
    107     -16.7873      2.00000
    108     -16.7729      2.00000
    109     -16.7640      2.00000
    110     -16.7558      2.00000
    111     -16.7454      2.00000
    112     -16.7435      2.00000
    113     -16.7269      2.00000
    114     -16.7194      2.00000
    115     -16.7143      2.00000
    116     -16.7107      2.00000
    117     -16.7043      2.00000
    118     -16.6857      2.00000
    119     -16.6690      2.00000
    120     -16.6402      2.00000
    121     -16.6399      2.00000
    122     -16.6280      2.00000
    123     -16.6149      2.00000
    124     -16.6050      2.00000
    125     -16.5967      2.00000
    126     -16.5874      2.00000
    127     -16.5841      2.00000
    128     -16.5718      2.00000
    129     -16.5524      2.00000
    130     -16.5494      2.00000
    131     -16.5393      2.00000
    132     -16.5118      2.00000
    133     -16.4835      2.00000
    134     -16.4648      2.00000
    135     -16.4469      2.00000
    136     -16.4122      2.00000
    137     -16.3983      2.00000
    138     -16.3795      2.00000
    139     -16.3545      2.00000
    140     -15.7677      2.00000
    141     -15.6881      2.00000
    142     -15.6596      2.00000
    143     -15.6166      2.00000
    144     -15.5619      2.00000
    145     -15.5115      2.00000
    146     -15.5006      2.00000
    147     -15.4803      2.00000
    148     -15.4524      2.00000
    149     -15.4383      2.00000
    150     -15.4063      2.00000
    151     -15.3755      2.00000
    152     -15.3546      2.00000
    153     -15.3439      2.00000
    154     -15.3377      2.00000
    155     -15.3320      2.00000
    156     -15.3170      2.00000
    157     -15.2895      2.00000
    158     -15.2647      2.00000
    159     -15.2552      2.00000
    160     -15.2346      2.00000
    161     -15.2228      2.00000
    162     -15.2099      2.00000
    163     -15.1928      2.00000
    164     -15.1914      2.00000
    165     -15.1872      2.00000
    166     -15.1604      2.00000
    167     -15.1475      2.00000
    168     -15.1452      2.00000
    169     -15.1314      2.00000
    170     -15.1207      2.00000
    171     -15.0941      2.00000
    172     -15.0834      2.00000
    173     -15.0678      2.00000
    174     -15.0585      2.00000
    175     -15.0544      2.00000
    176     -15.0532      2.00000
    177     -15.0187      2.00000
    178     -15.0131      2.00000
    179     -15.0079      2.00000
    180     -14.9772      2.00000
    181     -14.9662      2.00000
    182     -14.9483      2.00000
    183     -14.9337      2.00000
    184     -14.9256      2.00000
    185     -14.8990      2.00000
    186     -14.8964      2.00000
    187     -14.8826      2.00000
    188     -14.8646      2.00000
    189     -14.8422      2.00000
    190     -14.8389      2.00000
    191     -14.8043      2.00000
    192     -14.7788      2.00000
    193     -14.7718      2.00000
    194     -14.7448      2.00000
    195     -14.6465      2.00000
    196     -14.6213      2.00000
    197     -14.5279      2.00000
    198     -14.4736      2.00000
    199      -6.2502      2.00000
    200      -5.4011      2.00000
    201      -5.2829      2.00000
    202      -5.1895      2.00000
    203      -5.1349      2.00000
    204      -5.0490      2.00000
    205      -5.0061      2.00000
    206      -4.9972      2.00000
    207      -4.9532      2.00000
    208      -4.9229      2.00000
    209      -4.9025      2.00000
    210      -4.8171      2.00000
    211      -4.7957      2.00000
    212      -4.7834      2.00000
    213      -4.7086      2.00000
    214      -4.6894      2.00000
    215      -4.6645      2.00000
    216      -4.6146      2.00000
    217      -4.5473      2.00000
    218      -3.5443      2.00000
    219      -3.3778      2.00000
    220      -3.2953      2.00000
    221      -3.2656      2.00000
    222      -3.1699      2.00000
    223      -3.1474      2.00000
    224      -3.1171      2.00000
    225      -3.0964      2.00000
    226      -3.0667      2.00000
    227      -3.0441      2.00000
    228      -3.0304      2.00000
    229      -3.0062      2.00000
    230      -2.9781      2.00000
    231      -2.9753      2.00000
    232      -2.9426      2.00000
    233      -2.9307      2.00000
    234      -2.8802      2.00000
    235      -2.8568      2.00000
    236      -2.8205      2.00000
    237      -2.8077      2.00000
    238      -2.7701      2.00000
    239      -2.7648      2.00000
    240      -2.7547      2.00000
    241      -2.7442      2.00000
    242      -2.7340      2.00000
    243      -2.7241      2.00000
    244      -2.6986      2.00000
    245      -2.6866      2.00000
    246      -2.6752      2.00000
    247      -2.6496      2.00000
    248      -2.6399      2.00000
    249      -2.6216      2.00000
    250      -2.5990      2.00000
    251      -2.5911      2.00000
    252      -2.5795      2.00000
    253      -2.5504      2.00000
    254      -2.5342      2.00000
    255      -2.5270      2.00000
    256      -2.5116      2.00000
    257      -2.4876      2.00000
    258      -2.4518      2.00000
    259      -2.4343      2.00000
    260      -2.4248      2.00000
    261      -2.4038      2.00000
    262      -2.3859      2.00000
    263      -2.3609      2.00000
    264      -2.3533      2.00000
    265      -2.3315      2.00000
    266      -2.2891      2.00000
    267      -2.2758      2.00000
    268      -2.2411      2.00000
    269      -2.2198      2.00000
    270      -2.2153      2.00000
    271      -2.1793      2.00000
    272      -2.1461      2.00000
    273      -2.1268      2.00000
    274      -2.0959      2.00000
    275      -2.0598      2.00000
    276      -1.9495      2.00000
    277      -1.6352      2.00000
    278      -1.3826      2.00000
    279      -1.2067      2.00000
    280      -1.1007      2.00000
    281      -1.0509      2.00000
    282      -1.0048      2.00000
    283      -0.9880      2.00000
    284      -0.9443      2.00000
    285      -0.9193      2.00000
    286      -0.8581      2.00000
    287      -0.8476      2.00000
    288      -0.8164      2.00000
    289      -0.7966      2.00000
    290      -0.7733      2.00000
    291      -0.7534      2.00000
    292      -0.7357      2.00000
    293      -0.7292      2.00000
    294      -0.7019      2.00000
    295      -0.6900      2.00000
    296      -0.6772      2.00000
    297      -0.6490      2.00000
    298      -0.6428      2.00000
    299      -0.6239      2.00000
    300      -0.6057      2.00000
    301      -0.6032      2.00000
    302      -0.5776      2.00000
    303      -0.5569      2.00000
    304      -0.5374      2.00000
    305      -0.5109      2.00000
    306      -0.4934      2.00000
    307      -0.4681      2.00000
    308      -0.4571      2.00000
    309      -0.4443      2.00000
    310      -0.4412      2.00000
    311      -0.4018      2.00000
    312      -0.3907      2.00000
    313      -0.3665      2.00000
    314      -0.3498      2.00000
    315      -0.3448      2.00000
    316      -0.3290      2.00000
    317      -0.3182      2.00000
    318      -0.3116      2.00000
    319      -0.2963      2.00000
    320      -0.2834      2.00000
    321      -0.2656      2.00000
    322      -0.2474      2.00000
    323      -0.2330      2.00000
    324      -0.2220      2.00000
    325      -0.2192      2.00000
    326      -0.1965      2.00000
    327      -0.1782      2.00000
    328      -0.1642      2.00000
    329      -0.1409      2.00000
    330      -0.1330      2.00000
    331      -0.1215      2.00000
    332      -0.1034      2.00000
    333      -0.0843      2.00000
    334      -0.0715      2.00000
    335      -0.0416      2.00000
    336      -0.0194      2.00000
    337      -0.0101      2.00000
    338       0.0027      2.00000
    339       0.0399      2.00000
    340       0.0540      2.00000
    341       0.0597      2.00000
    342       0.0888      2.00000
    343       0.0973      2.00000
    344       0.1176      2.00000
    345       0.1482      2.00000
    346       0.1826      2.00000
    347       0.1882      2.00000
    348       0.2045      2.00000
    349       0.2173      2.00000
    350       0.2378      2.00000
    351       0.2461      2.00000
    352       0.2741      2.00000
    353       0.2994      2.00000
    354       0.3262      2.00000
    355       0.3316      2.00000
    356       0.3726      2.00000
    357       0.3949      2.00000
    358       0.4174      2.00000
    359       0.4379      2.00000
    360       0.4677      2.00000
    361       0.4840      2.00000
    362       0.5116      2.00000
    363       0.5340      2.00000
    364       0.5623      2.00000
    365       0.6265      2.00000
    366       0.6701      2.00000
    367       0.6923      2.00000
    368       0.7018      2.00000
    369       0.7146      2.00000
    370       0.8007      2.00000
    371       0.8486      2.00000
    372       0.8845      2.00000
    373       0.9191      2.00000
    374       0.9281      2.00000
    375       0.9610      2.00000
    376       1.0072      2.00000
    377       1.0461      2.00000
    378       1.0691      2.00000
    379       1.0815      2.00000
    380       1.0879      2.00000
    381       1.0958      2.00000
    382       1.1127      2.00000
    383       1.1217      2.00000
    384       1.1483      2.00000
    385       1.1936      2.00000
    386       1.2005      2.00000
    387       1.2204      2.00000
    388       1.2290      2.00000
    389       1.2408      2.00000
    390       1.2626      2.00000
    391       1.2702      2.00000
    392       1.2879      2.00000
    393       1.3064      2.00000
    394       1.3199      2.00000
    395       1.3289      2.00000
    396       1.3312      2.00000
    397       1.3436      2.00000
    398       1.3673      2.00000
    399       1.3868      2.00000
    400       1.4027      2.00000
    401       1.4048      2.00000
    402       1.4106      2.00000
    403       1.4344      2.00000
    404       1.4450      2.00000
    405       1.4680      2.00000
    406       1.4777      2.00000
    407       1.4833      2.00000
    408       1.4919      2.00000
    409       1.5084      2.00000
    410       1.5152      2.00000
    411       1.5604      2.00000
    412       1.5629      2.00000
    413       1.5794      2.00000
    414       1.5891      2.00000
    415       1.5974      2.00000
    416       1.6188      2.00000
    417       1.6315      2.00000
    418       1.6485      2.00000
    419       1.6803      2.00000
    420       1.7120      2.00000
    421       1.7140      2.00000
    422       1.7296      2.00000
    423       1.7491      2.00000
    424       1.7638      2.00000
    425       1.7785      2.00000
    426       1.7986      2.00000
    427       1.8248      2.00000
    428       1.8850      2.00000
    429       1.9211      2.00000
    430       1.9392      2.00000
    431       1.9945      2.00000
    432       2.0278      2.00000
    433       7.5572      0.00000
    434       7.9498      0.00000
    435       8.0397      0.00000
    436       8.1023      0.00000
    437       8.1380      0.00000
    438       8.1663      0.00000
    439       8.3324      0.00000
    440       8.3508      0.00000
    441       8.4031      0.00000
    442       8.4319      0.00000
    443       8.4928      0.00000
    444       8.5139      0.00000
    445       8.5386      0.00000
    446       8.5755      0.00000
    447       8.6345      0.00000
    448       8.6497      0.00000
    449       8.6540      0.00000
    450       8.6859      0.00000
    451       8.7414      0.00000
    452       8.7480      0.00000
    453       8.7644      0.00000
    454       8.8005      0.00000
    455       8.8222      0.00000
    456       8.8313      0.00000
    457       8.8511      0.00000
    458       8.8760      0.00000
    459       8.9089      0.00000
    460       8.9291      0.00000
    461       8.9511      0.00000
    462       8.9810      0.00000
    463       8.9846      0.00000
    464       9.0057      0.00000
    465       9.0235      0.00000
    466       9.0451      0.00000
    467       9.0607      0.00000
    468       9.0983      0.00000
    469       9.1006      0.00000
    470       9.1222      0.00000
    471       9.1467      0.00000
    472       9.1580      0.00000
    473       9.1733      0.00000
    474       9.1823      0.00000
    475       9.1984      0.00000
    476       9.2218      0.00000
    477       9.2283      0.00000
    478       9.2389      0.00000
    479       9.2659      0.00000
    480       9.2796      0.00000
    481       9.2962      0.00000
    482       9.2971      0.00000
    483       9.3075      0.00000
    484       9.3259      0.00000
    485       9.3335      0.00000
    486       9.3570      0.00000
    487       9.3711      0.00000
    488       9.3799      0.00000
    489       9.3988      0.00000
    490       9.4212      0.00000
    491       9.4258      0.00000
    492       9.4379      0.00000
    493       9.4537      0.00000
    494       9.4711      0.00000
    495       9.4840      0.00000
    496       9.5062      0.00000
    497       9.5281      0.00000
    498       9.5351      0.00000
    499       9.5502      0.00000
    500       9.5640      0.00000
    501       9.5691      0.00000
    502       9.5755      0.00000
    503       9.5897      0.00000
    504       9.6056      0.00000
    505       9.6150      0.00000
    506       9.6356      0.00000
    507       9.6605      0.00000
    508       9.6689      0.00000
    509       9.6701      0.00000
    510       9.6840      0.00000
    511       9.7010      0.00000
    512       9.7236      0.00000
    513       9.7294      0.00000
    514       9.7420      0.00000
    515       9.7477      0.00000
    516       9.7600      0.00000
    517       9.7798      0.00000
    518       9.7930      0.00000
    519       9.8156      0.00000
    520       9.8416      0.00000
    521       9.8487      0.00000
    522       9.8625      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.22553-16744.57710-15826.48220    26.71976    14.48858     2.05878
  Hartree  5551.13183  5650.21465  6121.39235     9.64165    16.65767     5.41395
  E(xc)   -4053.94392 -4053.14827 -4048.91412     0.21662     0.10267     0.00804
  Local   -1867.21944 -2155.68111 -3505.69426   -26.12717   -35.92087    -9.36840
  n-local -2182.83261 -2181.41376 -2199.64472     0.91725     0.16444     0.36338
  augment  1164.27462  1162.58126  1166.14765    -0.81093     0.35697     0.07447
  Kinetic 15137.40372 15106.81734 15079.48115   -14.78702     4.29340     1.29764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.50785   -51.30351   -49.81067    -4.22984     0.14287    -0.15214
  in kB     -47.43452   -50.16832   -48.70851    -4.13625     0.13971    -0.14877
  external pressure =      -48.77 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.413E+01 0.101E+03   -.112E+03 0.534E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   0.121E-03 0.170E-03 0.158E-03
   0.100E+03 0.365E+01 0.106E+03   -.120E+03 0.374E+01 -.132E+03   0.194E+02 -.740E+01 0.268E+02   -.339E-03 -.123E-03 -.293E-03
   0.105E+03 0.784E+01 0.905E+02   -.122E+03 0.191E+01 -.117E+03   0.170E+02 -.975E+01 0.263E+02   0.285E-03 0.191E-03 0.980E-03
   -.900E+02 0.207E+01 -.969E+02   0.106E+03 -.131E+02 0.124E+03   -.162E+02 0.110E+02 -.266E+02   0.196E-03 0.309E-03 -.314E-03
   -.108E+03 -.655E+01 -.110E+03   0.126E+03 -.226E+01 0.138E+03   -.174E+02 0.882E+01 -.283E+02   -.483E-03 -.323E-04 0.419E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.915E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.890E-04 0.659E-04 0.106E-03
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.645E+00 0.199E+02 0.267E+02   0.714E-04 0.664E-04 0.204E-03
   -.639E+02 0.845E+02 0.102E+03   0.670E+02 -.105E+03 -.129E+03   -.310E+01 0.209E+02 0.268E+02   0.372E-03 0.458E-04 -.241E-03
   -.674E+02 0.901E+02 0.821E+02   0.674E+02 -.111E+03 -.107E+03   -.519E-02 0.207E+02 0.249E+02   -.291E-03 0.115E-03 0.967E-03
   0.448E+02 -.768E+02 -.906E+02   -.432E+02 0.964E+02 0.117E+03   -.165E+01 -.195E+02 -.261E+02   0.225E-03 0.191E-03 -.185E-03
   0.695E+02 -.916E+02 -.109E+03   -.722E+02 0.112E+03 0.136E+03   0.271E+01 -.207E+02 -.274E+02   0.112E-03 -.492E-03 0.413E-03
   0.453E+02 -.760E+02 -.100E+03   -.445E+02 0.958E+02 0.128E+03   -.791E+00 -.198E+02 -.274E+02   0.436E-04 -.427E-04 0.611E-04
   -.425E+02 -.833E+02 0.998E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.302E-04 0.611E-04 0.230E-03
   -.426E+02 -.897E+02 0.102E+03   0.599E+02 0.101E+03 -.129E+03   -.173E+02 -.118E+02 0.269E+02   -.133E-03 0.220E-03 -.313E-03
   -.505E+02 -.928E+02 0.980E+02   0.679E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   -.277E-04 0.143E-03 0.848E-03
   0.431E+02 0.748E+02 -.102E+03   -.605E+02 -.831E+02 0.129E+03   0.174E+02 0.832E+01 -.268E+02   0.228E-03 0.287E-03 -.215E-03
   0.567E+02 0.824E+02 -.118E+03   -.726E+02 -.943E+02 0.144E+03   0.160E+02 0.119E+02 -.252E+02   0.239E-03 -.492E-04 0.140E-03
   0.420E+02 0.775E+02 -.102E+03   -.594E+02 -.870E+02 0.129E+03   0.173E+02 0.957E+01 -.275E+02   0.733E-04 -.603E-04 -.161E-04
   -.933E+02 -.377E+01 0.101E+03   0.111E+03 -.557E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.145E-03 0.218E-03 0.372E-03
   -.918E+02 0.600E+01 0.972E+02   0.110E+03 -.157E+02 -.125E+03   -.178E+02 0.966E+01 0.280E+02   -.532E-03 -.508E-03 -.152E-02
   -.916E+02 -.149E+01 0.102E+03   0.109E+03 -.814E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   0.518E-04 0.696E-04 0.362E-03
   0.875E+02 -.877E+00 -.101E+03   -.104E+03 0.116E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.882E-04 0.267E-03 0.344E-03
   0.855E+02 -.273E+01 -.926E+02   -.101E+03 0.143E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   0.302E-03 0.261E-03 -.106E-02
   0.878E+02 0.146E+01 -.989E+02   -.105E+03 0.902E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.848E-04 0.200E-03 0.623E-03
   0.523E+02 -.782E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.591E+00 -.200E+02 0.273E+02   0.268E-03 0.543E-04 0.148E-03
   0.532E+02 -.753E+02 0.936E+02   -.536E+02 0.947E+02 -.122E+03   0.449E+00 -.194E+02 0.284E+02   0.681E-03 -.446E-03 -.142E-02
   0.467E+02 -.768E+02 0.105E+03   -.468E+02 0.964E+02 -.131E+03   0.128E+00 -.195E+02 0.266E+02   0.196E-04 -.265E-04 0.301E-03
   -.439E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   0.285E-04 0.575E-04 0.325E-03
   -.511E+02 0.770E+02 -.843E+02   0.490E+02 -.960E+02 0.110E+03   0.205E+01 0.190E+02 -.262E+02   -.458E-03 0.151E-03 -.905E-03
   -.459E+02 0.705E+02 -.990E+02   0.453E+02 -.898E+02 0.127E+03   0.566E+00 0.194E+02 -.284E+02   -.136E-03 0.151E-03 0.604E-03
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.287E-04 -.879E-04 0.351E-03
   0.515E+02 0.582E+02 0.924E+02   -.691E+02 -.632E+02 -.121E+03   0.176E+02 0.499E+01 0.288E+02   0.800E-03 0.125E-02 -.162E-02
   0.429E+02 0.784E+02 0.106E+03   -.598E+02 -.880E+02 -.132E+03   0.169E+02 0.960E+01 0.266E+02   -.325E-04 0.178E-03 0.271E-03
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.867E+01 -.271E+02   -.454E-04 0.142E-04 0.265E-03
   -.465E+02 -.653E+02 -.106E+03   0.632E+02 0.728E+02 0.133E+03   -.167E+02 -.756E+01 -.263E+02   0.108E-03 0.165E-02 -.104E-02
   -.403E+02 -.742E+02 -.981E+02   0.578E+02 0.823E+02 0.126E+03   -.176E+02 -.806E+01 -.283E+02   -.841E-05 -.536E-03 0.778E-03
   -.651E+02 -.238E+02 0.576E+00   0.909E+02 0.429E+02 -.512E+00   -.258E+02 -.191E+02 -.644E-01   0.527E-04 -.533E-04 0.264E-03
   -.668E+02 -.239E+02 0.220E+01   0.925E+02 0.440E+02 -.184E+01   -.257E+02 -.201E+02 -.358E+00   -.234E-03 0.383E-03 -.857E-03
   -.737E+02 -.201E+02 0.104E+02   0.999E+02 0.384E+02 -.110E+02   -.261E+02 -.182E+02 0.577E+00   0.141E-03 -.652E-04 0.732E-03
   0.667E+02 0.234E+02 0.198E+01   -.927E+02 -.421E+02 -.199E+01   0.260E+02 0.187E+02 0.517E-02   0.285E-04 0.979E-04 0.899E-06
   0.775E+02 0.174E+02 -.234E+01   -.101E+03 -.390E+02 0.209E+01   0.238E+02 0.215E+02 0.252E+00   -.343E-03 -.447E-04 -.350E-03
   0.617E+02 0.238E+02 -.589E+00   -.874E+02 -.430E+02 0.966E+00   0.257E+02 0.192E+02 -.376E+00   0.604E-04 0.246E-04 0.254E-03
   0.521E+02 -.413E+02 -.125E+01   -.815E+02 0.540E+02 0.137E+01   0.295E+02 -.127E+02 -.117E+00   0.775E-04 0.102E-03 0.340E-03
   0.531E+02 -.405E+02 0.198E+01   -.829E+02 0.532E+02 -.233E+01   0.298E+02 -.127E+02 0.346E+00   0.517E-03 0.577E-03 -.103E-02
   0.517E+02 -.418E+02 0.608E+00   -.808E+02 0.554E+02 0.166E+00   0.291E+02 -.136E+02 -.773E+00   0.251E-04 0.213E-03 0.957E-03
   -.513E+02 0.442E+02 0.835E+00   0.804E+02 -.570E+02 -.133E+01   -.292E+02 0.128E+02 0.493E+00   0.442E-04 0.147E-03 0.214E-03
   -.567E+02 0.232E+02 -.740E+01   0.870E+02 -.350E+02 0.733E+01   -.304E+02 0.118E+02 0.698E-01   0.559E-03 0.515E-03 -.515E-03
   -.518E+02 0.438E+02 0.156E+01   0.813E+02 -.565E+02 -.148E+01   -.295E+02 0.127E+02 -.854E-01   -.104E-04 0.132E-03 0.172E-03
   0.108E+02 0.666E+02 -.370E-01   -.700E+01 -.985E+02 0.138E+00   -.377E+01 0.319E+02 -.101E+00   0.188E-03 0.122E-03 0.231E-03
   -.377E+01 0.671E+02 -.627E+01   0.890E+01 -.994E+02 0.722E+01   -.513E+01 0.323E+02 -.943E+00   0.276E-04 0.283E-04 -.865E-03
   0.176E+02 0.701E+02 -.303E+01   -.144E+02 -.102E+03 0.396E+01   -.321E+01 0.317E+02 -.936E+00   -.496E-04 -.157E-04 0.100E-02
   -.955E+01 -.680E+02 -.142E+01   0.591E+01 0.999E+02 0.151E+01   0.363E+01 -.319E+02 -.854E-01   0.223E-03 0.174E-03 0.176E-03
   0.136E+02 -.564E+02 -.317E+01   -.207E+02 0.877E+02 0.289E+01   0.705E+01 -.313E+02 0.277E+00   -.226E-03 0.181E-04 -.314E-03
   -.960E+01 -.668E+02 0.316E+01   0.574E+01 0.987E+02 -.317E+01   0.386E+01 -.319E+02 0.112E-01   0.335E-04 0.222E-04 0.176E-03
   -.858E+02 0.132E+02 0.215E+01   0.114E+03 0.165E+01 -.280E+01   -.285E+02 -.148E+02 0.650E+00   0.359E-04 0.175E-03 0.194E-03
   -.793E+02 0.857E+01 0.169E+02   0.107E+03 0.702E+01 -.199E+02   -.277E+02 -.156E+02 0.300E+01   -.228E-05 0.367E-03 -.100E-02
   -.875E+02 0.134E+02 -.327E+01   0.116E+03 0.148E+01 0.342E+01   -.289E+02 -.148E+02 -.145E+00   0.185E-04 0.141E-03 0.712E-03
   0.843E+02 -.135E+02 0.255E+01   -.113E+03 -.139E+01 -.333E+01   0.285E+02 0.149E+02 0.776E+00   0.140E-03 0.207E-03 0.294E-03
   0.697E+02 0.760E+01 0.278E+01   -.963E+02 -.242E+02 -.335E+01   0.266E+02 0.166E+02 0.575E+00   0.607E-04 0.329E-03 0.301E-03
   0.854E+02 -.126E+02 0.661E+01   -.114E+03 -.223E+01 -.736E+01   0.283E+02 0.149E+02 0.752E+00   0.223E-04 0.554E-04 0.989E-04
   0.319E+02 -.811E+02 0.388E+01   -.590E+02 0.983E+02 -.474E+01   0.270E+02 -.172E+02 0.862E+00   0.528E-04 -.459E-05 0.175E-03
   0.404E+02 -.757E+02 0.791E+01   -.680E+02 0.923E+02 -.102E+02   0.276E+02 -.166E+02 0.232E+01   -.156E-03 0.606E-04 -.101E-02
   0.318E+02 -.849E+02 0.510E+01   -.591E+02 0.103E+03 -.584E+01   0.273E+02 -.177E+02 0.746E+00   0.198E-04 0.950E-05 0.562E-03
   -.350E+02 0.830E+02 0.197E+01   0.622E+02 -.101E+03 -.254E+01   -.272E+02 0.176E+02 0.574E+00   0.161E-03 -.461E-04 0.156E-03
   -.560E+02 0.554E+02 -.177E+02   0.843E+02 -.691E+02 0.192E+02   -.282E+02 0.137E+02 -.157E+01   -.294E-03 -.219E-03 0.401E-03
   -.317E+02 0.805E+02 0.287E+01   0.587E+02 -.977E+02 -.302E+01   -.270E+02 0.173E+02 0.152E+00   0.330E-04 0.560E-06 0.121E-03
   0.555E+02 0.674E+02 0.221E+01   -.569E+02 -.995E+02 -.301E+01   0.141E+01 0.321E+02 0.807E+00   0.216E-04 0.108E-03 0.233E-03
   0.575E+02 0.675E+02 0.107E+02   -.594E+02 -.995E+02 -.121E+02   0.191E+01 0.319E+02 0.147E+01   0.337E-03 0.292E-03 -.707E-03
   0.627E+02 0.681E+02 0.931E+01   -.648E+02 -.100E+03 -.106E+02   0.213E+01 0.321E+02 0.129E+01   -.109E-03 0.555E-04 0.289E-03
   -.546E+02 -.671E+02 0.371E+01   0.561E+02 0.991E+02 -.484E+01   -.145E+01 -.320E+02 0.113E+01   0.172E-03 -.186E-04 0.220E-03
   -.449E+02 -.640E+02 -.293E+02   0.457E+02 0.957E+02 0.353E+02   -.762E+00 -.317E+02 -.601E+01   0.413E-03 0.107E-03 0.488E-03
   -.532E+02 -.675E+02 0.162E+01   0.546E+02 0.995E+02 -.158E+01   -.136E+01 -.320E+02 -.330E-01   -.125E-04 0.327E-04 0.202E-03
   -.714E-01 0.156E+00 0.301E+02   0.467E-01 -.195E-01 -.630E+02   0.251E-01 -.136E+00 0.329E+02   -.362E-04 0.911E-04 0.443E-03
   -.174E+02 -.372E+02 0.285E+02   0.286E+02 0.621E+02 -.465E+02   -.112E+02 -.249E+02 0.181E+02   -.135E-02 -.226E-02 0.275E-02
   0.952E-02 0.197E+01 0.503E+02   -.407E+00 -.238E+01 -.828E+02   0.397E+00 0.405E+00 0.325E+02   -.797E-04 -.340E-04 0.135E-02
   0.229E-01 -.228E+01 0.231E+02   0.328E+00 0.322E+01 -.561E+02   -.350E+00 -.944E+00 0.329E+02   -.477E-04 0.154E-03 -.726E-03
   0.342E+02 0.775E+02 -.492E+02   -.460E+02 -.107E+03 0.651E+02   0.117E+02 0.294E+02 -.159E+02   -.112E-02 -.208E-02 -.428E-02
   0.288E-01 0.281E+00 0.302E+02   -.262E+00 -.504E+00 -.631E+02   0.233E+00 0.223E+00 0.328E+02   -.309E-04 0.505E-05 0.244E-03
   0.107E+03 0.456E+02 0.274E+01   -.105E+03 -.464E+02 -.273E+01   -.195E+01 0.812E+00 -.242E-02   0.905E-04 0.928E-04 0.406E-03
   0.112E+03 0.579E+02 0.124E+02   -.110E+03 -.574E+02 -.126E+02   -.258E+01 -.483E+00 0.191E+00   0.188E-03 0.120E-03 -.147E-02
   0.115E+03 0.358E+02 0.424E+02   -.113E+03 -.370E+02 -.408E+02   -.189E+01 0.128E+01 -.160E+01   0.109E-03 0.433E-03 0.127E-02
   -.105E+03 -.443E+02 -.353E+01   0.103E+03 0.451E+02 0.316E+01   0.190E+01 -.844E+00 0.370E+00   -.132E-03 -.890E-04 -.149E-03
   -.126E+03 -.659E+02 -.658E+01   0.122E+03 0.650E+02 0.752E+01   0.318E+01 0.929E+00 -.939E+00   -.422E-03 -.844E-03 -.101E-02
   -.107E+03 -.483E+02 0.111E+02   0.105E+03 0.490E+02 -.106E+02   0.201E+01 -.730E+00 -.445E+00   0.256E-05 -.129E-03 0.438E-03
   -.964E+02 0.703E+02 0.292E+01   0.961E+02 -.682E+02 -.292E+01   0.328E+00 -.210E+01 0.245E-02   0.645E-04 -.105E-04 0.422E-03
   -.100E+03 0.643E+02 0.190E+01   0.992E+02 -.623E+02 -.267E+01   0.991E+00 -.201E+01 0.774E+00   0.252E-03 -.306E-03 -.107E-02
   -.103E+03 0.721E+02 0.280E+02   0.103E+03 -.701E+02 -.270E+02   0.235E-01 -.201E+01 -.954E+00   -.403E-03 0.683E-04 0.142E-02
   0.935E+02 -.751E+02 -.338E+01   -.932E+02 0.730E+02 0.297E+01   -.276E+00 0.215E+01 0.411E+00   0.956E-04 0.193E-03 -.115E-03
   0.108E+03 -.443E+02 -.168E+02   -.106E+03 0.423E+02 0.169E+02   -.214E+01 0.198E+01 -.627E-01   0.109E-02 0.517E-04 -.611E-03
   0.928E+02 -.690E+02 0.118E+02   -.925E+02 0.669E+02 -.114E+02   -.345E+00 0.208E+01 -.439E+00   0.108E-03 0.312E-04 0.433E-03
   -.104E+02 -.118E+03 0.375E+01   0.884E+01 0.116E+03 -.374E+01   0.160E+01 0.132E+01 -.136E-01   -.198E-03 -.890E-04 0.264E-03
   0.154E+02 -.116E+03 -.514E+01   -.159E+02 0.114E+03 0.430E+01   0.510E+00 0.209E+01 0.844E+00   -.706E-03 0.727E-04 -.102E-02
   -.142E+02 -.124E+03 0.304E+02   0.123E+02 0.123E+03 -.296E+02   0.182E+01 0.120E+01 -.767E+00   0.172E-03 -.393E-03 0.145E-02
   0.106E+02 0.118E+03 -.593E+01   -.894E+01 -.116E+03 0.549E+01   -.167E+01 -.138E+01 0.446E+00   -.465E-04 -.712E-04 -.308E-04
   -.539E+02 0.105E+03 -.102E+02   0.529E+02 -.103E+03 0.106E+02   0.101E+01 -.256E+01 -.415E+00   -.108E-02 0.594E-03 -.566E-03
   0.119E+02 0.116E+03 0.118E+02   -.103E+02 -.114E+03 -.113E+02   -.160E+01 -.138E+01 -.484E+00   -.138E-03 0.593E-04 0.396E-03
   -.742E+01 0.312E+01 -.576E+02   0.748E+01 -.313E+01 0.573E+02   -.689E-01 0.154E-01 0.316E+00   0.209E-03 0.645E-04 -.935E-03
   0.253E+01 0.186E+02 -.444E+02   -.224E+01 -.185E+02 0.449E+02   -.290E+00 -.224E-01 -.490E+00   0.101E-03 0.458E-05 0.149E-02
   0.184E+00 0.242E+01 -.488E+02   -.140E+00 -.237E+01 0.491E+02   -.437E-01 -.509E-01 -.300E+00   0.574E-04 -.880E-05 0.212E-03
   0.113E+02 0.558E+01 0.440E+02   -.112E+02 -.537E+01 -.446E+02   -.139E+00 -.211E+00 0.608E+00   -.126E-03 0.891E-04 -.652E-03
   0.945E+01 -.130E+02 0.542E+02   -.968E+01 0.130E+02 -.535E+02   0.237E+00 0.664E-01 -.753E+00   0.971E-04 0.679E-04 0.999E-03
   0.969E+00 -.372E+00 0.550E+02   -.930E+00 0.352E+00 -.550E+02   -.385E-01 0.202E-01 -.352E-02   -.306E-04 0.106E-03 0.238E-03
   0.303E+01 -.520E+00 -.621E+02   -.295E+01 0.485E+00 0.618E+02   -.703E-01 0.355E-01 0.305E+00   -.646E-04 0.126E-03 0.354E-03
   0.667E+01 -.178E+02 -.578E+02   -.712E+01 0.176E+02 0.574E+02   0.448E+00 0.168E+00 0.355E+00   -.668E-04 0.137E-03 -.176E-02
   0.204E+01 0.380E+01 -.315E+02   -.192E+01 -.368E+01 0.326E+02   -.112E+00 -.115E+00 -.105E+01   0.965E-04 0.231E-04 0.747E-03
   -.544E+01 0.208E+01 0.437E+02   0.538E+01 -.207E+01 -.443E+02   0.679E-01 -.709E-02 0.535E+00   0.202E-03 0.385E-05 0.392E-03
   -.125E+02 -.108E+02 0.257E+02   0.122E+02 0.103E+02 -.268E+02   0.227E+00 0.543E+00 0.114E+01   0.274E-03 0.186E-03 -.178E-02
   0.300E+01 0.317E+01 0.734E+02   -.289E+01 -.310E+01 -.727E+02   -.110E+00 -.695E-01 -.659E+00   -.578E-04 0.110E-04 0.745E-03
   0.102E+02 0.413E+02 0.967E+00   -.112E+02 -.405E+02 -.856E+00   0.997E+00 -.743E+00 -.107E+00   0.110E-04 0.308E-04 0.997E-04
   0.705E+01 0.369E+02 0.574E+01   -.820E+01 -.365E+02 -.566E+01   0.116E+01 -.441E+00 -.881E-01   0.168E-03 0.881E-04 -.739E-03
   0.113E+02 0.431E+02 -.105E+01   -.124E+02 -.422E+02 0.154E+01   0.101E+01 -.937E+00 -.488E+00   0.191E-03 0.981E-05 0.623E-03
   -.863E+01 -.417E+02 0.170E+01   0.966E+01 0.408E+02 -.179E+01   -.104E+01 0.828E+00 0.940E-01   0.450E-04 -.539E-04 -.796E-04
   -.145E+02 -.311E+02 -.148E+01   0.163E+02 0.301E+02 0.149E+01   -.177E+01 0.100E+01 -.173E-01   0.232E-03 0.120E-03 -.363E-03
   -.863E+01 -.415E+02 0.335E+01   0.969E+01 0.408E+02 -.305E+01   -.107E+01 0.766E+00 -.310E+00   -.143E-04 0.481E-04 0.140E-03
   -.412E+02 -.131E+02 0.147E+01   0.410E+02 0.118E+02 -.137E+01   0.151E+00 0.129E+01 -.984E-01   -.917E-04 -.896E-04 0.116E-03
   -.440E+02 -.762E+01 0.571E+01   0.439E+02 0.671E+01 -.586E+01   0.466E-01 0.928E+00 0.158E+00   -.246E-03 -.231E-03 -.877E-03
   -.463E+02 -.175E+02 0.826E+00   0.457E+02 0.160E+02 -.188E+00   0.544E+00 0.145E+01 -.637E+00   -.125E-03 0.738E-04 0.673E-03
   0.422E+02 0.141E+02 0.346E+01   -.419E+02 -.129E+02 -.364E+01   -.325E+00 -.126E+01 0.186E+00   -.135E-03 -.228E-03 -.711E-04
   0.461E+02 -.772E+00 -.630E+01   -.462E+02 0.282E+01 0.609E+01   0.536E-01 -.204E+01 0.200E+00   -.326E-03 -.131E-03 -.186E-03
   0.402E+02 0.121E+02 0.305E+01   -.401E+02 -.108E+02 -.275E+01   -.129E+00 -.128E+01 -.307E+00   -.789E-04 -.112E-03 0.125E-03
   0.316E+02 -.286E+02 0.302E+00   -.304E+02 0.291E+02 -.187E+00   -.114E+01 -.505E+00 -.114E+00   0.260E-04 -.867E-04 0.138E-03
   0.255E+02 -.250E+02 -.932E+00   -.249E+02 0.257E+02 0.141E+00   -.565E+00 -.697E+00 0.802E+00   0.724E-05 -.149E-03 -.731E-03
   0.327E+02 -.286E+02 0.433E+01   -.316E+02 0.290E+02 -.370E+01   -.112E+01 -.411E+00 -.632E+00   0.125E-04 -.149E-03 0.593E-03
   -.309E+02 0.278E+02 -.378E+00   0.297E+02 -.283E+02 0.243E+00   0.122E+01 0.546E+00 0.136E+00   0.598E-04 0.109E-04 -.907E-04
   -.176E+02 0.176E+02 -.156E+02   0.174E+02 -.178E+02 0.139E+02   0.263E+00 0.217E+00 0.173E+01   0.163E-03 0.914E-04 -.706E-05
   -.307E+02 0.295E+02 0.308E+01   0.295E+02 -.300E+02 -.267E+01   0.115E+01 0.516E+00 -.410E+00   0.788E-04 -.836E-05 0.230E-03
   0.784E+00 0.917E+00 -.775E+02   -.866E+00 -.113E+01 0.853E+02   0.841E-01 0.212E+00 -.783E+01   -.307E-04 -.826E-06 -.766E-04
   -.109E+02 -.179E+02 -.347E+02   0.129E+02 0.227E+02 0.381E+02   -.196E+01 -.485E+01 -.337E+01   0.135E-03 0.412E-03 0.121E-03
   -.288E+00 -.292E+00 -.755E+02   0.334E+00 0.341E+00 0.833E+02   -.457E-01 -.485E-01 -.785E+01   -.511E-05 0.398E-06 0.252E-04
   0.104E-01 0.359E+00 -.751E+02   -.999E-02 -.391E+00 0.829E+02   0.180E-03 0.329E-01 -.786E+01   -.160E-04 0.543E-05 0.412E-04
   -.152E+01 -.695E+01 0.560E+02   0.180E+01 0.789E+01 -.631E+02   -.284E+00 -.968E+00 0.706E+01   -.913E-04 -.166E-03 -.603E-03
   -.619E+00 -.221E+00 -.713E+02   0.692E+00 0.280E+00 0.792E+02   -.724E-01 -.580E-01 -.787E+01   -.103E-04 -.277E-05 0.103E-03
   0.196E+02 0.409E+02 -.397E+02   -.222E+02 -.470E+02 0.438E+02   0.266E+01 0.599E+01 -.418E+01   0.616E-04 0.222E-03 -.238E-03
 -----------------------------------------------------------------------------------------------
   -.112E+01 -.220E+01 -.991E+02   -.242E-12 -.284E-13 -.341E-12   0.112E+01 0.220E+01 0.991E+02   0.108E-02 0.418E-02 0.171E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84464      0.68009      0.43219        -0.000656      0.001226     -0.001726
      2.73077      0.59750      7.40372        -0.006193     -0.000490      0.000901
      2.89761      0.69453     14.24459        -0.001623     -0.000222     -0.000908
      1.86781      7.53712      6.39247         0.002642      0.002365      0.001153
      2.00040      7.58020     13.29161        -0.001776      0.001688      0.000452
      1.87117      7.54831     20.21893         0.000420      0.000032      0.002775
      7.54686      2.10803      0.43626         0.000846      0.000363      0.000050
      7.61228      2.08490      7.37699         0.006089     -0.006191     -0.003039
      7.48739      2.11439     14.26620         0.000880     -0.002845     -0.001413
     -2.65920      6.11711      6.37068         0.000420     -0.002139     -0.005700
     -2.84837      6.21958     13.26406        -0.000581      0.001519      0.002514
     -2.70467      6.12992     20.21299         0.000222      0.001879      0.003364
      3.94350      5.46911      0.43949         0.001148      0.001534     -0.000714
      3.96813      5.54793      7.38518         0.004540      0.004764     -0.006712
      3.95494      5.46380     14.28244        -0.000523      0.003737      0.003060
      0.82336      2.87331      6.41403         0.001811      0.001715      0.000469
      0.77615      2.45000     13.09241         0.000228     -0.008044     -0.007050
      0.82357      2.84023     20.20149        -0.000675     -0.001690      0.002118
      1.94138      7.59191      3.89364         0.001344      0.000853     -0.000570
      2.00432      7.56738     10.79974        -0.015236     -0.000945      0.007397
      1.94463      7.58512     17.72026        -0.000771      0.001561      0.003721
      2.90370      0.72146      2.93398         0.001860      0.000583     -0.001645
      2.96499      0.74686      9.88603        -0.001628      0.002292      0.003469
      2.87900      0.72100     16.75041         0.000413      0.000872     -0.000965
     -2.75004      6.14413      3.87467         0.001945      0.000489     -0.001861
     -2.75958      6.14119     10.78030         0.009381     -0.008820      0.006723
     -2.75000      6.13838     17.71060        -0.000435     -0.002333      0.004527
      7.46692      2.14745      2.93658        -0.000121      0.002219     -0.000990
      7.36816      2.22154      9.85601        -0.000204      0.001006      0.001899
      7.48116      2.18000     16.76415        -0.000849      0.000343      0.000981
      0.82669      2.76754      3.90858         0.001433      0.000922      0.003023
      0.85208      2.98711     10.66833         0.004250      0.006928     -0.002656
      0.82558      2.82645     17.69648         0.003270      0.002262      0.004490
      3.95248      5.38289      2.94067         0.001469      0.000713      0.001583
      3.94236      5.42701      9.88847        -0.001883      0.006703     -0.006540
      3.94134      5.32955     16.77937         0.000155     -0.003093      0.001840
     -0.84224      4.01886      1.68388         0.000691      0.000764      0.000311
     -0.89292      4.06963      8.59988        -0.003198     -0.000666      0.000752
     -0.82367      4.00618     15.45113         0.000616     -0.001366     -0.000498
      5.61907      4.25513      5.13608        -0.004279     -0.002461     -0.000952
      5.69311      4.17739     12.04947        -0.001332     -0.000231     -0.000015
      5.62500      4.24173     18.96914        -0.002889     -0.002100      0.001669
      1.70890      5.51801      1.68997         0.002595      0.000176      0.000918
      1.71860      5.55538      8.60798        -0.001981      0.004039     -0.002838
      1.71212      5.54593     15.51755        -0.001767      0.003106      0.001797
      3.05873      2.72330      5.15392         0.001231      0.000410      0.000803
      3.06489      2.69116     11.99620         0.003405      0.000988     -0.000678
      3.06333      2.74332     18.94862         0.003943     -0.000747      0.000873
     -0.85941      6.98934      1.68170         0.000826      0.000874      0.000003
     -0.84947      6.98004      8.63714        -0.000402      0.007125      0.000036
     -0.86528      6.99373     15.51477        -0.000740     -0.001269      0.001148
      5.64881      1.28276      5.14846         0.001504      0.001512      0.001019
      5.65833      1.25381     12.03779        -0.002320      0.005626      0.000579
      5.63935      1.27929     18.95535        -0.000277      0.002905      0.000910
      5.02744      1.02854      1.64321         0.001231      0.001437     -0.000411
      4.99491      1.03508      8.47178        -0.002441      0.003045     -0.002530
      5.04025      1.02933     15.50234        -0.001243     -0.000096     -0.000279
     -0.25080      7.24623      5.09764         0.003398      0.002641      0.001995
     -0.14732      7.18878     12.04391        -0.008368      0.000343      0.006608
     -0.24689      7.23867     18.91430         0.000992      0.001397      0.000357
      6.14937      3.83201      1.63410        -0.000995      0.001919     -0.000406
      6.11977      3.84244      8.45202         0.004979     -0.003921     -0.001989
      6.15194      3.86695     15.46090         0.001111     -0.000164     -0.001525
     -1.36844      4.41172      5.08627        -0.000430      0.000308      0.000543
     -1.35070      4.53898     12.11678         0.003810     -0.005604      0.006052
     -1.36916      4.43130     18.94027        -0.001415      0.000921      0.001175
      3.15211      3.39783      1.64076         0.000547     -0.000028      0.000048
      3.16191      3.44010      8.54166         0.001299      0.006987      0.000658
      3.10274      3.39145     15.41988        -0.001484      0.002958     -0.003332
      1.62213      4.84976      5.10052         0.001284      0.002083      0.000469
      1.60486      4.75363     12.27068        -0.000014     -0.001797      0.005466
      1.61560      4.86235     18.94322         0.000243     -0.001253      0.001596
      4.77630      8.26576      1.91237         0.000388      0.000598      0.000527
      4.73427      8.22163      9.08940         0.000047      0.004310      0.010225
      4.76693      8.26527     15.85581        -0.000501     -0.000184     -0.003539
      4.77724      8.25452      5.36752         0.000638      0.000955      0.004119
      0.08226      0.24645     11.86177        -0.005827     -0.011976     -0.005616
      4.77655      8.26441     19.16322        -0.000010     -0.000023     -0.003611
      1.19329      2.06452      1.66213        -0.000045      0.000861      0.000939
      1.18427      2.03718      8.56031        -0.000424      0.000894      0.002176
      1.17136      2.02148     15.52116        -0.000891     -0.000216     -0.002156
      3.57560      6.19287      5.10182         0.000414      0.001929      0.000240
      3.55960      6.12292     12.12063        -0.000332      0.004189     -0.000017
      3.57403      6.19035     18.96646        -0.000391      0.000509     -0.000385
      2.38478      8.26822      1.66238         0.000489      0.000885      0.000554
      7.10499      0.02232      8.53310        -0.003466      0.001082      0.004755
      7.18779      0.01055     15.54497        -0.000372     -0.000218      0.000776
     -2.38852      8.26528      5.09182         0.000904      0.000465      0.000345
     -2.16370      8.24476     12.04881        -0.005518     -0.000970     -0.000179
     -2.37765      8.26784     18.95987        -0.000022      0.000211     -0.000943
      5.96869      6.19447      1.65763         0.000588      0.001284      0.000424
     -3.45840      6.18597      8.51110         0.009302     -0.001797      0.002277
      5.94190      6.22329     15.53668         0.000014      0.000265      0.000528
      8.35636      2.05177      5.09552         0.000744      0.000864      0.000389
      7.97541      2.27599     12.04678         0.003513     -0.004533      0.000762
      8.35343      2.07010     18.96253         0.000676      0.000536     -0.000875
      0.01159      5.51409      6.83481         0.000508      0.001140      0.001445
      0.00997      5.57928     13.85177        -0.000069      0.000423      0.001659
      0.00195      5.51982     20.69391         0.000397      0.001006      0.000082
      4.75650      2.78130      6.78641        -0.000307      0.003482      0.000922
      4.74265      2.73372     13.78830        -0.000581      0.000753     -0.000641
      4.77173      2.74845     20.66578         0.000148      0.000401      0.000116
      4.77837      2.75241      3.38201         0.000665      0.000329      0.000076
      4.75539      2.74641     10.25317         0.000811      0.001346      0.000038
      4.77541      2.78112     17.25681        -0.000457      0.001083     -0.001309
     -0.00387      5.51217      3.36917         0.000071      0.001486      0.001053
      0.04833      5.44204     10.30129         0.000770      0.002588      0.002086
     -0.00303      5.49325     17.24307        -0.000097     -0.000549      0.000860
      3.67466      0.24726      1.67218        -0.000003      0.000916      0.004727
      3.65996      0.23247      8.59251         0.002193     -0.007176     -0.000580
      3.68501      0.25493     15.51562        -0.000433      0.003285      0.003928
      1.10454      8.02223      5.12709        -0.002719      0.002282      0.003020
      1.18693      8.00286     12.04199         0.006603     -0.007323     -0.008119
      1.10564      8.02070     18.95531         0.000119     -0.003271     -0.005025
      7.50080      3.04858      1.67190         0.003025     -0.001344      0.003042
      7.47584      3.07646      8.55988        -0.001165      0.014487      0.007555
      7.49078      3.06811     15.49839         0.000293      0.002716      0.001770
     -2.71073      5.20777      5.11016         0.009197      0.009080      0.006970
     -2.74277      5.26024     12.05249        -0.000624      0.003352     -0.011370
     -2.72125      5.21440     18.96178         0.005614      0.003692     -0.006823
      3.15447      4.95992      1.67722        -0.004197      0.001944      0.001251
      3.16641      5.00349      8.59544         0.004558     -0.001446      0.010475
      3.14176      4.95040     15.50855         0.002153     -0.001658     -0.001053
      1.61348      3.28767      5.13998        -0.002414     -0.001986      0.001316
      1.60837      3.21847     11.99954        -0.000189      0.003516     -0.003408
      1.61674      3.29945     18.95141        -0.006392      0.002370     -0.008552
      4.76682      8.22811      6.34514         0.001188      0.000470     -0.006769
      0.40831      1.07273     12.37934        -0.003600     -0.013111     -0.021496
     -4.76962      8.27060     20.14196         0.000242      0.000641      0.004270
      4.77640      8.26162      2.89061         0.000517      0.001007      0.001178
      0.13346      0.40950     10.86749        -0.011066     -0.026663     -0.025129
     -4.77576      8.27296     16.83528         0.000427      0.000968      0.006052
      4.39971      7.46366      9.61528        -0.014839     -0.041773     -0.009680
 -----------------------------------------------------------------------------------
    total drift:                                0.002819     -0.003515     -0.007678


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69412968 eV

  energy  without entropy=     -941.69412968  energy(sigma->0) =     -941.69412968
 
 d Force = 0.9386684E-03[ 0.901E-03, 0.976E-03]  d Energy = 0.9483288E-03-0.966E-05
 d Force = 0.1857881E+00[ 0.185E+00, 0.186E+00]  d Ewald  = 0.1857932E+00-0.506E-05


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.50785     -4.22984     -0.15214
     -4.22984    -51.30351      0.14287
     -0.15214      0.14287    -49.81067
  FORCES: max atom, RMS     0.045375    0.007903
  FORCE total and by dimension    0.091141    0.041773
  Stress total and by dimension   86.614290   51.303514
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.401E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3639
 eigenvalue spectrum of G is  6.2632  0.4646


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


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

 real space projection operators:
  total allocation   :      61450.27 KBytes
  max/ min on nodes  :       5758.50       4789.27

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.92: real time    9.98


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.90: real time    1.95

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.2210083E-03  (-0.9686535E-01)
 number of electron     864.0000030 magnetization 
 augmentation part      122.8837781 magnetization 

 Broyden mixing:
  rms(total) = 0.19601E-01    rms(broyden)= 0.19468E-01
  rms(prec ) = 0.20003E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.02630994
  -Hartree energ DENC   =    -17322.53296223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95789712
  PAW double counting   =    101783.63675438  -101780.16088881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63679968
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69390870 eV

  energy without entropy =     -941.69390870  energy(sigma->0) =     -941.69390870


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




----------------------------------------- Iteration   16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.11: real time    0.11
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    0.22: real time    0.23
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2013480E-02  (-0.2249569E-02)
 number of electron     864.0000030 magnetization 
 augmentation part      122.8836426 magnetization 

 Broyden mixing:
  rms(total) = 0.10068E-01    rms(broyden)= 0.10035E-01
  rms(prec ) = 0.10501E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9687
  0.9687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.02630994
  -Hartree energ DENC   =    -17322.54602715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95926246
  PAW double counting   =    101785.24178625  -101781.76781698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62521730
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69592218 eV

  energy without entropy =     -941.69592218  energy(sigma->0) =     -941.69592218


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




----------------------------------------- Iteration   16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  5036
 total energy-change (2. order) : 0.1716478E-03  (-0.6584445E-04)
 number of electron     864.0000030 magnetization 
 augmentation part      122.8837553 magnetization 

 Broyden mixing:
  rms(total) = 0.62516E-02    rms(broyden)= 0.62474E-02
  rms(prec ) = 0.65357E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6474
  1.0270  2.2679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.02630994
  -Hartree energ DENC   =    -17322.52326127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95827670
  PAW double counting   =    101785.18234078  -101781.71007634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64512094
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69575053 eV

  energy without entropy =     -941.69575053  energy(sigma->0) =     -941.69575053


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




----------------------------------------- Iteration   16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4234
 total energy-change (2. order) : 0.2994911E-04  (-0.4993769E-04)
 number of electron     864.0000030 magnetization 
 augmentation part      122.8839715 magnetization 

 Broyden mixing:
  rms(total) = 0.18405E-02    rms(broyden)= 0.18376E-02
  rms(prec ) = 0.19572E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3980
  2.2600  0.9670  0.9670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.02630994
  -Hartree energ DENC   =    -17322.50080210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95779134
  PAW double counting   =    101784.97183862  -101781.50227694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66436204
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69572058 eV

  energy without entropy =     -941.69572058  energy(sigma->0) =     -941.69572058


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




----------------------------------------- Iteration   16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.04: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5852
 total energy-change (2. order) : 0.1305219E-04  (-0.2876425E-05)
 number of electron     864.0000030 magnetization 
 augmentation part      122.8839349 magnetization 

 Broyden mixing:
  rms(total) = 0.78621E-03    rms(broyden)= 0.78586E-03
  rms(prec ) = 0.83615E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3994
  2.3146  1.1840  1.1840  0.9148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.02630994
  -Hartree energ DENC   =    -17322.50626426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95825133
  PAW double counting   =    101785.05227219  -101781.58279626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65926106
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69570753 eV

  energy without entropy =     -941.69570753  energy(sigma->0) =     -941.69570753


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




----------------------------------------- Iteration   16(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.95: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  5244
 total energy-change (2. order) : 0.2422894E-07  (-0.1352855E-05)
 number of electron     864.0000030 magnetization 
 augmentation part      122.8838330 magnetization 

 Broyden mixing:
  rms(total) = 0.35788E-03    rms(broyden)= 0.35747E-03
  rms(prec ) = 0.38375E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4764
  2.5135  1.0171  1.0602  1.3956  1.3956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.02630994
  -Hartree energ DENC   =    -17322.50897464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95852251
  PAW double counting   =    101785.12947005  -101781.65990706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65690890
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69570750 eV

  energy without entropy =     -941.69570750  energy(sigma->0) =     -941.69570750


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




----------------------------------------- Iteration   16(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4196
 total energy-change (2. order) :-0.2304296E-06  (-0.5484156E-06)
 number of electron     864.0000030 magnetization 
 augmentation part      122.8838330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.02630994
  -Hartree energ DENC   =    -17322.50515635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95831897
  PAW double counting   =    101785.11914781  -101781.64932408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66078462
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69570773 eV

  energy without entropy =     -941.69570773  energy(sigma->0) =     -941.69570773


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




 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 -71.2482       2 -71.6247       3 -71.5854       4 -71.3752       5 -71.8010
       6 -71.2419       7 -71.2383       8 -71.6161       9 -71.6139      10 -71.4095
      11 -71.7573      12 -71.2556      13 -71.2504      14 -71.5187      15 -71.5951
      16 -71.3748      17 -72.1000      18 -71.2419      19 -71.3330      20 -71.8093
      21 -71.3083      22 -71.2331      23 -71.6439      24 -71.4539      25 -71.3431
      26 -71.7290      27 -71.3182      28 -71.2256      29 -71.7031      30 -71.4350
      31 -71.3340      32 -71.7625      33 -71.3241      34 -71.2346      35 -71.7080
      36 -71.4515      37 -71.4647      38 -71.8131      39 -71.7832      40 -71.6073
      41 -72.0506      42 -71.5181      43 -71.4700      44 -71.7556      45 -71.7479
      46 -71.6129      47 -71.9796      48 -71.5155      49 -71.4686      50 -71.8129
      51 -71.7780      52 -71.5856      53 -72.1167      54 -71.5025      55 -71.4435
      56 -71.8588      57 -71.7135      58 -71.5608      59 -72.1324      60 -71.4883
      61 -71.4398      62 -71.8172      63 -71.6996      64 -71.5562      65 -72.0634
      66 -71.4982      67 -71.4489      68 -71.7731      69 -71.7391      70 -71.5720
      71 -72.0613      72 -71.4935      73 -70.9209      74 -71.4983      75 -71.0930
      76 -71.0782      77 -73.4870      78 -70.9745      79 -44.3440      80 -44.9068
      81 -44.6909      82 -44.4492      83 -45.2653      84 -44.3769      85 -44.3158
      86 -44.7405      87 -44.5274      88 -44.4601      89 -44.9512      90 -44.3795
      91 -44.3176      92 -44.8111      93 -44.5364      94 -44.4450      95 -45.0844
      96 -44.3689      97 -44.8643      98 -44.9157      99 -44.6445     100 -44.7155
     101 -45.0352     102 -44.5667     103 -44.7077     104 -45.0851     105 -44.8063
     106 -44.6135     107 -45.0441     108 -44.7287     109 -86.2828     110 -86.6646
     111 -86.5586     112 -86.3971     113 -86.8853     114 -86.3216     115 -86.2789
     116 -86.6622     117 -86.5642     118 -86.4129     119 -86.8239     120 -86.3319
     121 -86.2858     122 -86.6331     123 -86.5657     124 -86.4112     125 -86.9146
     126 -86.3307     127 -35.8305     128 -36.6387     129 -35.6915     130 -35.6497
     131 -36.5642     132 -35.7215     133 -36.2880
 
 
 
 E-fermi :   2.2612     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3795      2.00000
      2     -36.2290      2.00000
      3     -36.1957      2.00000
      4     -36.1589      2.00000
      5     -36.1506      2.00000
      6     -36.0913      2.00000
      7     -36.0482      2.00000
      8     -36.0206      2.00000
      9     -35.9724      2.00000
     10     -35.9349      2.00000
     11     -35.9161      2.00000
     12     -35.8680      2.00000
     13     -35.8480      2.00000
     14     -35.8468      2.00000
     15     -35.8153      2.00000
     16     -35.8105      2.00000
     17     -35.7583      2.00000
     18     -35.7304      2.00000
     19     -35.6859      2.00000
     20     -35.6626      2.00000
     21     -35.6539      2.00000
     22     -35.5840      2.00000
     23     -35.5735      2.00000
     24     -35.5690      2.00000
     25     -35.5044      2.00000
     26     -35.5012      2.00000
     27     -35.4936      2.00000
     28     -35.4668      2.00000
     29     -35.4430      2.00000
     30     -35.4402      2.00000
     31     -18.6312      2.00000
     32     -18.5841      2.00000
     33     -18.5491      2.00000
     34     -18.4010      2.00000
     35     -18.3578      2.00000
     36     -18.3019      2.00000
     37     -18.2749      2.00000
     38     -18.2506      2.00000
     39     -18.2369      2.00000
     40     -18.1904      2.00000
     41     -18.1314      2.00000
     42     -18.0816      2.00000
     43     -18.0707      2.00000
     44     -18.0683      2.00000
     45     -18.0126      2.00000
     46     -18.0055      2.00000
     47     -17.9787      2.00000
     48     -17.8971      2.00000
     49     -17.8945      2.00000
     50     -17.6744      2.00000
     51     -17.5704      2.00000
     52     -17.5210      2.00000
     53     -17.5177      2.00000
     54     -17.4737      2.00000
     55     -17.4334      2.00000
     56     -17.4159      2.00000
     57     -17.3934      2.00000
     58     -17.3572      2.00000
     59     -17.3420      2.00000
     60     -17.3208      2.00000
     61     -17.3005      2.00000
     62     -17.2896      2.00000
     63     -17.2846      2.00000
     64     -17.2611      2.00000
     65     -17.2412      2.00000
     66     -17.2295      2.00000
     67     -17.1970      2.00000
     68     -17.1783      2.00000
     69     -17.1699      2.00000
     70     -17.1588      2.00000
     71     -17.1530      2.00000
     72     -17.1423      2.00000
     73     -17.1328      2.00000
     74     -17.1308      2.00000
     75     -17.1082      2.00000
     76     -17.0982      2.00000
     77     -17.0887      2.00000
     78     -17.0753      2.00000
     79     -17.0593      2.00000
     80     -17.0548      2.00000
     81     -17.0505      2.00000
     82     -17.0339      2.00000
     83     -17.0223      2.00000
     84     -17.0064      2.00000
     85     -17.0009      2.00000
     86     -16.9876      2.00000
     87     -16.9816      2.00000
     88     -16.9711      2.00000
     89     -16.9628      2.00000
     90     -16.9594      2.00000
     91     -16.9526      2.00000
     92     -16.9469      2.00000
     93     -16.9411      2.00000
     94     -16.9244      2.00000
     95     -16.9066      2.00000
     96     -16.9002      2.00000
     97     -16.8814      2.00000
     98     -16.8751      2.00000
     99     -16.8700      2.00000
    100     -16.8578      2.00000
    101     -16.8423      2.00000
    102     -16.8399      2.00000
    103     -16.8269      2.00000
    104     -16.8244      2.00000
    105     -16.8158      2.00000
    106     -16.8071      2.00000
    107     -16.7969      2.00000
    108     -16.7847      2.00000
    109     -16.7784      2.00000
    110     -16.7576      2.00000
    111     -16.7492      2.00000
    112     -16.7377      2.00000
    113     -16.7144      2.00000
    114     -16.7115      2.00000
    115     -16.7087      2.00000
    116     -16.7050      2.00000
    117     -16.6907      2.00000
    118     -16.6885      2.00000
    119     -16.6734      2.00000
    120     -16.6613      2.00000
    121     -16.6466      2.00000
    122     -16.6337      2.00000
    123     -16.6089      2.00000
    124     -16.6056      2.00000
    125     -16.6015      2.00000
    126     -16.5870      2.00000
    127     -16.5763      2.00000
    128     -16.5731      2.00000
    129     -16.5543      2.00000
    130     -16.5528      2.00000
    131     -16.5401      2.00000
    132     -16.4964      2.00000
    133     -16.4948      2.00000
    134     -16.4652      2.00000
    135     -16.4305      2.00000
    136     -16.4297      2.00000
    137     -16.4111      2.00000
    138     -16.3627      2.00000
    139     -16.3550      2.00000
    140     -15.7580      2.00000
    141     -15.6921      2.00000
    142     -15.6796      2.00000
    143     -15.6513      2.00000
    144     -15.5643      2.00000
    145     -15.5132      2.00000
    146     -15.4668      2.00000
    147     -15.4637      2.00000
    148     -15.4468      2.00000
    149     -15.4364      2.00000
    150     -15.4043      2.00000
    151     -15.3810      2.00000
    152     -15.3540      2.00000
    153     -15.3484      2.00000
    154     -15.3442      2.00000
    155     -15.3303      2.00000
    156     -15.3261      2.00000
    157     -15.2917      2.00000
    158     -15.2660      2.00000
    159     -15.2629      2.00000
    160     -15.2323      2.00000
    161     -15.2066      2.00000
    162     -15.1927      2.00000
    163     -15.1875      2.00000
    164     -15.1814      2.00000
    165     -15.1797      2.00000
    166     -15.1654      2.00000
    167     -15.1465      2.00000
    168     -15.1351      2.00000
    169     -15.1281      2.00000
    170     -15.1210      2.00000
    171     -15.1018      2.00000
    172     -15.0981      2.00000
    173     -15.0749      2.00000
    174     -15.0699      2.00000
    175     -15.0688      2.00000
    176     -15.0162      2.00000
    177     -15.0024      2.00000
    178     -15.0009      2.00000
    179     -14.9801      2.00000
    180     -14.9726      2.00000
    181     -14.9696      2.00000
    182     -14.9411      2.00000
    183     -14.9388      2.00000
    184     -14.9341      2.00000
    185     -14.9301      2.00000
    186     -14.9028      2.00000
    187     -14.8753      2.00000
    188     -14.8698      2.00000
    189     -14.8415      2.00000
    190     -14.8382      2.00000
    191     -14.8362      2.00000
    192     -14.7740      2.00000
    193     -14.7696      2.00000
    194     -14.7552      2.00000
    195     -14.6601      2.00000
    196     -14.6332      2.00000
    197     -14.5378      2.00000
    198     -14.4689      2.00000
    199      -6.2431      2.00000
    200      -5.4937      2.00000
    201      -5.2207      2.00000
    202      -5.1764      2.00000
    203      -5.1754      2.00000
    204      -5.1074      2.00000
    205      -5.0094      2.00000
    206      -4.9889      2.00000
    207      -4.9546      2.00000
    208      -4.9109      2.00000
    209      -4.9023      2.00000
    210      -4.8252      2.00000
    211      -4.7703      2.00000
    212      -4.7577      2.00000
    213      -4.6787      2.00000
    214      -4.6717      2.00000
    215      -4.6556      2.00000
    216      -4.6021      2.00000
    217      -4.6005      2.00000
    218      -3.3751      2.00000
    219      -3.3203      2.00000
    220      -3.3027      2.00000
    221      -3.2153      2.00000
    222      -3.1557      2.00000
    223      -3.0999      2.00000
    224      -3.0824      2.00000
    225      -3.0632      2.00000
    226      -3.0544      2.00000
    227      -2.9808      2.00000
    228      -2.9655      2.00000
    229      -2.9632      2.00000
    230      -2.9309      2.00000
    231      -2.9172      2.00000
    232      -2.9064      2.00000
    233      -2.8716      2.00000
    234      -2.8579      2.00000
    235      -2.8537      2.00000
    236      -2.8315      2.00000
    237      -2.8183      2.00000
    238      -2.7982      2.00000
    239      -2.7854      2.00000
    240      -2.7730      2.00000
    241      -2.7635      2.00000
    242      -2.7471      2.00000
    243      -2.7290      2.00000
    244      -2.7084      2.00000
    245      -2.6768      2.00000
    246      -2.6618      2.00000
    247      -2.6419      2.00000
    248      -2.6397      2.00000
    249      -2.6287      2.00000
    250      -2.6117      2.00000
    251      -2.6030      2.00000
    252      -2.5892      2.00000
    253      -2.5497      2.00000
    254      -2.5343      2.00000
    255      -2.5209      2.00000
    256      -2.5120      2.00000
    257      -2.4968      2.00000
    258      -2.4806      2.00000
    259      -2.4605      2.00000
    260      -2.4541      2.00000
    261      -2.3963      2.00000
    262      -2.3844      2.00000
    263      -2.3788      2.00000
    264      -2.3572      2.00000
    265      -2.3526      2.00000
    266      -2.3372      2.00000
    267      -2.3077      2.00000
    268      -2.2955      2.00000
    269      -2.2884      2.00000
    270      -2.2068      2.00000
    271      -2.2027      2.00000
    272      -2.1980      2.00000
    273      -2.1779      2.00000
    274      -2.1739      2.00000
    275      -2.1684      2.00000
    276      -1.9475      2.00000
    277      -1.6412      2.00000
    278      -1.3352      2.00000
    279      -1.2892      2.00000
    280      -1.2513      2.00000
    281      -1.0787      2.00000
    282      -1.0661      2.00000
    283      -1.0149      2.00000
    284      -0.9705      2.00000
    285      -0.9214      2.00000
    286      -0.9126      2.00000
    287      -0.8819      2.00000
    288      -0.8659      2.00000
    289      -0.8496      2.00000
    290      -0.8259      2.00000
    291      -0.7581      2.00000
    292      -0.7535      2.00000
    293      -0.7180      2.00000
    294      -0.7132      2.00000
    295      -0.6837      2.00000
    296      -0.6539      2.00000
    297      -0.6399      2.00000
    298      -0.6249      2.00000
    299      -0.6080      2.00000
    300      -0.5897      2.00000
    301      -0.5757      2.00000
    302      -0.5634      2.00000
    303      -0.5539      2.00000
    304      -0.5365      2.00000
    305      -0.5182      2.00000
    306      -0.4989      2.00000
    307      -0.4513      2.00000
    308      -0.4365      2.00000
    309      -0.4142      2.00000
    310      -0.4104      2.00000
    311      -0.4043      2.00000
    312      -0.3920      2.00000
    313      -0.3854      2.00000
    314      -0.3783      2.00000
    315      -0.3704      2.00000
    316      -0.3563      2.00000
    317      -0.3172      2.00000
    318      -0.3097      2.00000
    319      -0.2937      2.00000
    320      -0.2844      2.00000
    321      -0.2651      2.00000
    322      -0.2584      2.00000
    323      -0.2328      2.00000
    324      -0.2287      2.00000
    325      -0.1919      2.00000
    326      -0.1836      2.00000
    327      -0.1345      2.00000
    328      -0.1301      2.00000
    329      -0.1197      2.00000
    330      -0.1132      2.00000
    331      -0.1020      2.00000
    332      -0.0972      2.00000
    333      -0.0784      2.00000
    334      -0.0678      2.00000
    335      -0.0364      2.00000
    336      -0.0083      2.00000
    337      -0.0012      2.00000
    338       0.0178      2.00000
    339       0.0640      2.00000
    340       0.0748      2.00000
    341       0.0970      2.00000
    342       0.1453      2.00000
    343       0.1510      2.00000
    344       0.1571      2.00000
    345       0.1751      2.00000
    346       0.2077      2.00000
    347       0.2210      2.00000
    348       0.2263      2.00000
    349       0.2604      2.00000
    350       0.2652      2.00000
    351       0.2701      2.00000
    352       0.2760      2.00000
    353       0.2837      2.00000
    354       0.3081      2.00000
    355       0.3612      2.00000
    356       0.3674      2.00000
    357       0.3781      2.00000
    358       0.3900      2.00000
    359       0.4003      2.00000
    360       0.4313      2.00000
    361       0.4381      2.00000
    362       0.4441      2.00000
    363       0.5075      2.00000
    364       0.5112      2.00000
    365       0.5575      2.00000
    366       0.6351      2.00000
    367       0.6379      2.00000
    368       0.7387      2.00000
    369       0.7674      2.00000
    370       0.7943      2.00000
    371       0.8739      2.00000
    372       0.8960      2.00000
    373       0.9195      2.00000
    374       0.9775      2.00000
    375       0.9921      2.00000
    376       1.0029      2.00000
    377       1.0210      2.00000
    378       1.0303      2.00000
    379       1.0592      2.00000
    380       1.0633      2.00000
    381       1.0891      2.00000
    382       1.1052      2.00000
    383       1.1305      2.00000
    384       1.1540      2.00000
    385       1.1657      2.00000
    386       1.1719      2.00000
    387       1.1920      2.00000
    388       1.1994      2.00000
    389       1.2116      2.00000
    390       1.2300      2.00000
    391       1.2532      2.00000
    392       1.2732      2.00000
    393       1.2830      2.00000
    394       1.2962      2.00000
    395       1.3087      2.00000
    396       1.3167      2.00000
    397       1.3375      2.00000
    398       1.3590      2.00000
    399       1.3982      2.00000
    400       1.4169      2.00000
    401       1.4268      2.00000
    402       1.4430      2.00000
    403       1.4481      2.00000
    404       1.4673      2.00000
    405       1.4728      2.00000
    406       1.4759      2.00000
    407       1.4977      2.00000
    408       1.5117      2.00000
    409       1.5224      2.00000
    410       1.5593      2.00000
    411       1.5673      2.00000
    412       1.5749      2.00000
    413       1.6005      2.00000
    414       1.6102      2.00000
    415       1.6296      2.00000
    416       1.6408      2.00000
    417       1.6582      2.00000
    418       1.6877      2.00000
    419       1.7041      2.00000
    420       1.7261      2.00000
    421       1.7306      2.00000
    422       1.7608      2.00000
    423       1.7656      2.00000
    424       1.8215      2.00000
    425       1.8278      2.00000
    426       1.8482      2.00000
    427       1.9005      2.00000
    428       1.9014      2.00000
    429       1.9236      2.00000
    430       1.9767      2.00000
    431       1.9821      2.00000
    432       1.9960      2.00000
    433       7.0182      0.00000
    434       7.6780      0.00000
    435       7.7315      0.00000
    436       8.1138      0.00000
    437       8.1597      0.00000
    438       8.2575      0.00000
    439       8.3629      0.00000
    440       8.4181      0.00000
    441       8.4416      0.00000
    442       8.4879      0.00000
    443       8.5132      0.00000
    444       8.5345      0.00000
    445       8.5689      0.00000
    446       8.5893      0.00000
    447       8.6074      0.00000
    448       8.6345      0.00000
    449       8.7001      0.00000
    450       8.7036      0.00000
    451       8.7360      0.00000
    452       8.7531      0.00000
    453       8.7692      0.00000
    454       8.7982      0.00000
    455       8.8361      0.00000
    456       8.8503      0.00000
    457       8.8792      0.00000
    458       8.8912      0.00000
    459       8.9154      0.00000
    460       8.9286      0.00000
    461       8.9335      0.00000
    462       8.9385      0.00000
    463       8.9635      0.00000
    464       8.9721      0.00000
    465       8.9876      0.00000
    466       8.9951      0.00000
    467       9.0311      0.00000
    468       9.0522      0.00000
    469       9.0755      0.00000
    470       9.1065      0.00000
    471       9.1337      0.00000
    472       9.1799      0.00000
    473       9.1902      0.00000
    474       9.2107      0.00000
    475       9.2184      0.00000
    476       9.2319      0.00000
    477       9.2340      0.00000
    478       9.2619      0.00000
    479       9.2684      0.00000
    480       9.2919      0.00000
    481       9.2976      0.00000
    482       9.3013      0.00000
    483       9.3134      0.00000
    484       9.3268      0.00000
    485       9.3552      0.00000
    486       9.3837      0.00000
    487       9.3921      0.00000
    488       9.4135      0.00000
    489       9.4336      0.00000
    490       9.4435      0.00000
    491       9.4624      0.00000
    492       9.4678      0.00000
    493       9.4802      0.00000
    494       9.4871      0.00000
    495       9.5049      0.00000
    496       9.5180      0.00000
    497       9.5267      0.00000
    498       9.5530      0.00000
    499       9.5614      0.00000
    500       9.5917      0.00000
    501       9.6097      0.00000
    502       9.6175      0.00000
    503       9.6268      0.00000
    504       9.6412      0.00000
    505       9.6526      0.00000
    506       9.6657      0.00000
    507       9.6776      0.00000
    508       9.6821      0.00000
    509       9.6868      0.00000
    510       9.7143      0.00000
    511       9.7242      0.00000
    512       9.7341      0.00000
    513       9.7592      0.00000
    514       9.7635      0.00000
    515       9.7818      0.00000
    516       9.7976      0.00000
    517       9.8069      0.00000
    518       9.8122      0.00000
    519       9.8289      0.00000
    520       9.8473      0.00000
    521       9.8572      0.00000
    522       9.8772      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3795      2.00000
      2     -36.2290      2.00000
      3     -36.1957      2.00000
      4     -36.1589      2.00000
      5     -36.1506      2.00000
      6     -36.0913      2.00000
      7     -36.0482      2.00000
      8     -36.0206      2.00000
      9     -35.9724      2.00000
     10     -35.9349      2.00000
     11     -35.9161      2.00000
     12     -35.8680      2.00000
     13     -35.8480      2.00000
     14     -35.8468      2.00000
     15     -35.8153      2.00000
     16     -35.8105      2.00000
     17     -35.7583      2.00000
     18     -35.7304      2.00000
     19     -35.6859      2.00000
     20     -35.6626      2.00000
     21     -35.6539      2.00000
     22     -35.5840      2.00000
     23     -35.5735      2.00000
     24     -35.5690      2.00000
     25     -35.5044      2.00000
     26     -35.5012      2.00000
     27     -35.4936      2.00000
     28     -35.4668      2.00000
     29     -35.4430      2.00000
     30     -35.4402      2.00000
     31     -18.6622      2.00000
     32     -18.6096      2.00000
     33     -18.5067      2.00000
     34     -18.4269      2.00000
     35     -18.3457      2.00000
     36     -18.3293      2.00000
     37     -18.2672      2.00000
     38     -18.2471      2.00000
     39     -18.2062      2.00000
     40     -18.1568      2.00000
     41     -18.1230      2.00000
     42     -18.0857      2.00000
     43     -18.0824      2.00000
     44     -18.0508      2.00000
     45     -18.0246      2.00000
     46     -18.0091      2.00000
     47     -17.9756      2.00000
     48     -17.9192      2.00000
     49     -17.8648      2.00000
     50     -17.6342      2.00000
     51     -17.6025      2.00000
     52     -17.5087      2.00000
     53     -17.4956      2.00000
     54     -17.4691      2.00000
     55     -17.4499      2.00000
     56     -17.4347      2.00000
     57     -17.3837      2.00000
     58     -17.3615      2.00000
     59     -17.3335      2.00000
     60     -17.3172      2.00000
     61     -17.3056      2.00000
     62     -17.2808      2.00000
     63     -17.2680      2.00000
     64     -17.2567      2.00000
     65     -17.2299      2.00000
     66     -17.2214      2.00000
     67     -17.2046      2.00000
     68     -17.2023      2.00000
     69     -17.1799      2.00000
     70     -17.1643      2.00000
     71     -17.1548      2.00000
     72     -17.1415      2.00000
     73     -17.1349      2.00000
     74     -17.1283      2.00000
     75     -17.1156      2.00000
     76     -17.1096      2.00000
     77     -17.0989      2.00000
     78     -17.0776      2.00000
     79     -17.0678      2.00000
     80     -17.0601      2.00000
     81     -17.0547      2.00000
     82     -17.0315      2.00000
     83     -17.0258      2.00000
     84     -17.0196      2.00000
     85     -17.0046      2.00000
     86     -16.9898      2.00000
     87     -16.9820      2.00000
     88     -16.9768      2.00000
     89     -16.9671      2.00000
     90     -16.9623      2.00000
     91     -16.9522      2.00000
     92     -16.9421      2.00000
     93     -16.9375      2.00000
     94     -16.9258      2.00000
     95     -16.9104      2.00000
     96     -16.8998      2.00000
     97     -16.8884      2.00000
     98     -16.8760      2.00000
     99     -16.8590      2.00000
    100     -16.8444      2.00000
    101     -16.8412      2.00000
    102     -16.8360      2.00000
    103     -16.8320      2.00000
    104     -16.8223      2.00000
    105     -16.8201      2.00000
    106     -16.8078      2.00000
    107     -16.7961      2.00000
    108     -16.7764      2.00000
    109     -16.7695      2.00000
    110     -16.7632      2.00000
    111     -16.7494      2.00000
    112     -16.7399      2.00000
    113     -16.7312      2.00000
    114     -16.7226      2.00000
    115     -16.7155      2.00000
    116     -16.7119      2.00000
    117     -16.7019      2.00000
    118     -16.6798      2.00000
    119     -16.6667      2.00000
    120     -16.6538      2.00000
    121     -16.6319      2.00000
    122     -16.6261      2.00000
    123     -16.6084      2.00000
    124     -16.6033      2.00000
    125     -16.6000      2.00000
    126     -16.5860      2.00000
    127     -16.5831      2.00000
    128     -16.5704      2.00000
    129     -16.5585      2.00000
    130     -16.5505      2.00000
    131     -16.5378      2.00000
    132     -16.5103      2.00000
    133     -16.4847      2.00000
    134     -16.4691      2.00000
    135     -16.4425      2.00000
    136     -16.4147      2.00000
    137     -16.3972      2.00000
    138     -16.3766      2.00000
    139     -16.3569      2.00000
    140     -15.7511      2.00000
    141     -15.7077      2.00000
    142     -15.6841      2.00000
    143     -15.6096      2.00000
    144     -15.5529      2.00000
    145     -15.5125      2.00000
    146     -15.4943      2.00000
    147     -15.4819      2.00000
    148     -15.4477      2.00000
    149     -15.4160      2.00000
    150     -15.4088      2.00000
    151     -15.3820      2.00000
    152     -15.3731      2.00000
    153     -15.3604      2.00000
    154     -15.3389      2.00000
    155     -15.3244      2.00000
    156     -15.3109      2.00000
    157     -15.2916      2.00000
    158     -15.2674      2.00000
    159     -15.2552      2.00000
    160     -15.2325      2.00000
    161     -15.2217      2.00000
    162     -15.2086      2.00000
    163     -15.1976      2.00000
    164     -15.1903      2.00000
    165     -15.1791      2.00000
    166     -15.1544      2.00000
    167     -15.1522      2.00000
    168     -15.1449      2.00000
    169     -15.1279      2.00000
    170     -15.1193      2.00000
    171     -15.0943      2.00000
    172     -15.0799      2.00000
    173     -15.0684      2.00000
    174     -15.0621      2.00000
    175     -15.0579      2.00000
    176     -15.0489      2.00000
    177     -15.0230      2.00000
    178     -15.0125      2.00000
    179     -15.0051      2.00000
    180     -14.9787      2.00000
    181     -14.9622      2.00000
    182     -14.9536      2.00000
    183     -14.9379      2.00000
    184     -14.9247      2.00000
    185     -14.9011      2.00000
    186     -14.8965      2.00000
    187     -14.8760      2.00000
    188     -14.8637      2.00000
    189     -14.8436      2.00000
    190     -14.8372      2.00000
    191     -14.8031      2.00000
    192     -14.7830      2.00000
    193     -14.7672      2.00000
    194     -14.7454      2.00000
    195     -14.6461      2.00000
    196     -14.6229      2.00000
    197     -14.5269      2.00000
    198     -14.4730      2.00000
    199      -6.2524      2.00000
    200      -5.3839      2.00000
    201      -5.2850      2.00000
    202      -5.2007      2.00000
    203      -5.1227      2.00000
    204      -5.0519      2.00000
    205      -5.0240      2.00000
    206      -4.9927      2.00000
    207      -4.9519      2.00000
    208      -4.9193      2.00000
    209      -4.9032      2.00000
    210      -4.8200      2.00000
    211      -4.8014      2.00000
    212      -4.7759      2.00000
    213      -4.7130      2.00000
    214      -4.6847      2.00000
    215      -4.6669      2.00000
    216      -4.6130      2.00000
    217      -4.5459      2.00000
    218      -3.5848      2.00000
    219      -3.4242      2.00000
    220      -3.3464      2.00000
    221      -3.2663      2.00000
    222      -3.1562      2.00000
    223      -3.1410      2.00000
    224      -3.1217      2.00000
    225      -3.1083      2.00000
    226      -3.0772      2.00000
    227      -3.0327      2.00000
    228      -3.0101      2.00000
    229      -2.9771      2.00000
    230      -2.9737      2.00000
    231      -2.9515      2.00000
    232      -2.9248      2.00000
    233      -2.9095      2.00000
    234      -2.8767      2.00000
    235      -2.8444      2.00000
    236      -2.8381      2.00000
    237      -2.8113      2.00000
    238      -2.7948      2.00000
    239      -2.7666      2.00000
    240      -2.7583      2.00000
    241      -2.7468      2.00000
    242      -2.7405      2.00000
    243      -2.7188      2.00000
    244      -2.7064      2.00000
    245      -2.6804      2.00000
    246      -2.6731      2.00000
    247      -2.6500      2.00000
    248      -2.6219      2.00000
    249      -2.6080      2.00000
    250      -2.6024      2.00000
    251      -2.5821      2.00000
    252      -2.5633      2.00000
    253      -2.5429      2.00000
    254      -2.5280      2.00000
    255      -2.5134      2.00000
    256      -2.5114      2.00000
    257      -2.4962      2.00000
    258      -2.4532      2.00000
    259      -2.4493      2.00000
    260      -2.4039      2.00000
    261      -2.3905      2.00000
    262      -2.3823      2.00000
    263      -2.3629      2.00000
    264      -2.3373      2.00000
    265      -2.3275      2.00000
    266      -2.2892      2.00000
    267      -2.2671      2.00000
    268      -2.2391      2.00000
    269      -2.2253      2.00000
    270      -2.2202      2.00000
    271      -2.1793      2.00000
    272      -2.1461      2.00000
    273      -2.1260      2.00000
    274      -2.0968      2.00000
    275      -2.0643      2.00000
    276      -1.9475      2.00000
    277      -1.6348      2.00000
    278      -1.3373      2.00000
    279      -1.2003      2.00000
    280      -1.0818      2.00000
    281      -1.0777      2.00000
    282      -1.0121      2.00000
    283      -0.9772      2.00000
    284      -0.9542      2.00000
    285      -0.9240      2.00000
    286      -0.8685      2.00000
    287      -0.8255      2.00000
    288      -0.8149      2.00000
    289      -0.8096      2.00000
    290      -0.7745      2.00000
    291      -0.7699      2.00000
    292      -0.7416      2.00000
    293      -0.7184      2.00000
    294      -0.7140      2.00000
    295      -0.6767      2.00000
    296      -0.6679      2.00000
    297      -0.6583      2.00000
    298      -0.6357      2.00000
    299      -0.6171      2.00000
    300      -0.6045      2.00000
    301      -0.5915      2.00000
    302      -0.5712      2.00000
    303      -0.5534      2.00000
    304      -0.5333      2.00000
    305      -0.5167      2.00000
    306      -0.4879      2.00000
    307      -0.4800      2.00000
    308      -0.4545      2.00000
    309      -0.4468      2.00000
    310      -0.4251      2.00000
    311      -0.3930      2.00000
    312      -0.3925      2.00000
    313      -0.3701      2.00000
    314      -0.3662      2.00000
    315      -0.3554      2.00000
    316      -0.3270      2.00000
    317      -0.3181      2.00000
    318      -0.3128      2.00000
    319      -0.3022      2.00000
    320      -0.2931      2.00000
    321      -0.2635      2.00000
    322      -0.2404      2.00000
    323      -0.2354      2.00000
    324      -0.2278      2.00000
    325      -0.2176      2.00000
    326      -0.2062      2.00000
    327      -0.1804      2.00000
    328      -0.1603      2.00000
    329      -0.1552      2.00000
    330      -0.1321      2.00000
    331      -0.1260      2.00000
    332      -0.1104      2.00000
    333      -0.0762      2.00000
    334      -0.0622      2.00000
    335      -0.0520      2.00000
    336      -0.0152      2.00000
    337       0.0003      2.00000
    338       0.0083      2.00000
    339       0.0347      2.00000
    340       0.0390      2.00000
    341       0.0537      2.00000
    342       0.0815      2.00000
    343       0.0892      2.00000
    344       0.1153      2.00000
    345       0.1511      2.00000
    346       0.1587      2.00000
    347       0.1953      2.00000
    348       0.2089      2.00000
    349       0.2153      2.00000
    350       0.2316      2.00000
    351       0.2479      2.00000
    352       0.2765      2.00000
    353       0.2935      2.00000
    354       0.3231      2.00000
    355       0.3289      2.00000
    356       0.3711      2.00000
    357       0.4058      2.00000
    358       0.4139      2.00000
    359       0.4468      2.00000
    360       0.4627      2.00000
    361       0.4775      2.00000
    362       0.5161      2.00000
    363       0.5370      2.00000
    364       0.5687      2.00000
    365       0.6254      2.00000
    366       0.6716      2.00000
    367       0.6915      2.00000
    368       0.7054      2.00000
    369       0.7099      2.00000
    370       0.7436      2.00000
    371       0.8239      2.00000
    372       0.8805      2.00000
    373       0.9149      2.00000
    374       0.9504      2.00000
    375       0.9774      2.00000
    376       0.9867      2.00000
    377       1.0452      2.00000
    378       1.0605      2.00000
    379       1.0733      2.00000
    380       1.0880      2.00000
    381       1.1066      2.00000
    382       1.1205      2.00000
    383       1.1328      2.00000
    384       1.1652      2.00000
    385       1.1957      2.00000
    386       1.2108      2.00000
    387       1.2200      2.00000
    388       1.2379      2.00000
    389       1.2446      2.00000
    390       1.2605      2.00000
    391       1.2682      2.00000
    392       1.2801      2.00000
    393       1.2954      2.00000
    394       1.3136      2.00000
    395       1.3221      2.00000
    396       1.3288      2.00000
    397       1.3501      2.00000
    398       1.3692      2.00000
    399       1.3948      2.00000
    400       1.4028      2.00000
    401       1.4065      2.00000
    402       1.4242      2.00000
    403       1.4444      2.00000
    404       1.4517      2.00000
    405       1.4605      2.00000
    406       1.4641      2.00000
    407       1.4855      2.00000
    408       1.5000      2.00000
    409       1.5086      2.00000
    410       1.5148      2.00000
    411       1.5583      2.00000
    412       1.5611      2.00000
    413       1.5843      2.00000
    414       1.5884      2.00000
    415       1.6019      2.00000
    416       1.6141      2.00000
    417       1.6266      2.00000
    418       1.6470      2.00000
    419       1.6781      2.00000
    420       1.7109      2.00000
    421       1.7216      2.00000
    422       1.7397      2.00000
    423       1.7484      2.00000
    424       1.7625      2.00000
    425       1.7722      2.00000
    426       1.7991      2.00000
    427       1.8292      2.00000
    428       1.8808      2.00000
    429       1.9233      2.00000
    430       1.9371      2.00000
    431       1.9931      2.00000
    432       2.0306      2.00000
    433       7.5992      0.00000
    434       7.9542      0.00000
    435       8.0518      0.00000
    436       8.1023      0.00000
    437       8.1793      0.00000
    438       8.2075      0.00000
    439       8.2850      0.00000
    440       8.3921      0.00000
    441       8.3966      0.00000
    442       8.4506      0.00000
    443       8.4770      0.00000
    444       8.5001      0.00000
    445       8.5514      0.00000
    446       8.6008      0.00000
    447       8.6097      0.00000
    448       8.6418      0.00000
    449       8.6523      0.00000
    450       8.6735      0.00000
    451       8.6944      0.00000
    452       8.7492      0.00000
    453       8.7727      0.00000
    454       8.8052      0.00000
    455       8.8088      0.00000
    456       8.8196      0.00000
    457       8.8479      0.00000
    458       8.8697      0.00000
    459       8.8902      0.00000
    460       8.9120      0.00000
    461       8.9226      0.00000
    462       8.9682      0.00000
    463       8.9877      0.00000
    464       8.9979      0.00000
    465       9.0184      0.00000
    466       9.0525      0.00000
    467       9.0788      0.00000
    468       9.0902      0.00000
    469       9.1113      0.00000
    470       9.1224      0.00000
    471       9.1502      0.00000
    472       9.1568      0.00000
    473       9.1642      0.00000
    474       9.1717      0.00000
    475       9.2024      0.00000
    476       9.2138      0.00000
    477       9.2423      0.00000
    478       9.2504      0.00000
    479       9.2599      0.00000
    480       9.2839      0.00000
    481       9.2888      0.00000
    482       9.2955      0.00000
    483       9.3059      0.00000
    484       9.3281      0.00000
    485       9.3486      0.00000
    486       9.3588      0.00000
    487       9.3678      0.00000
    488       9.3845      0.00000
    489       9.3949      0.00000
    490       9.4102      0.00000
    491       9.4297      0.00000
    492       9.4383      0.00000
    493       9.4521      0.00000
    494       9.4699      0.00000
    495       9.4972      0.00000
    496       9.5049      0.00000
    497       9.5226      0.00000
    498       9.5378      0.00000
    499       9.5402      0.00000
    500       9.5667      0.00000
    501       9.5773      0.00000
    502       9.5838      0.00000
    503       9.5941      0.00000
    504       9.5979      0.00000
    505       9.6196      0.00000
    506       9.6310      0.00000
    507       9.6491      0.00000
    508       9.6583      0.00000
    509       9.6723      0.00000
    510       9.6774      0.00000
    511       9.6867      0.00000
    512       9.7038      0.00000
    513       9.7097      0.00000
    514       9.7305      0.00000
    515       9.7554      0.00000
    516       9.7624      0.00000
    517       9.7933      0.00000
    518       9.8094      0.00000
    519       9.8240      0.00000
    520       9.8335      0.00000
    521       9.8520      0.00000
    522       9.8707      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3795      2.00000
      2     -36.2290      2.00000
      3     -36.1957      2.00000
      4     -36.1589      2.00000
      5     -36.1506      2.00000
      6     -36.0913      2.00000
      7     -36.0482      2.00000
      8     -36.0206      2.00000
      9     -35.9724      2.00000
     10     -35.9349      2.00000
     11     -35.9161      2.00000
     12     -35.8680      2.00000
     13     -35.8480      2.00000
     14     -35.8468      2.00000
     15     -35.8153      2.00000
     16     -35.8105      2.00000
     17     -35.7583      2.00000
     18     -35.7304      2.00000
     19     -35.6859      2.00000
     20     -35.6626      2.00000
     21     -35.6539      2.00000
     22     -35.5840      2.00000
     23     -35.5735      2.00000
     24     -35.5690      2.00000
     25     -35.5044      2.00000
     26     -35.5012      2.00000
     27     -35.4936      2.00000
     28     -35.4668      2.00000
     29     -35.4430      2.00000
     30     -35.4402      2.00000
     31     -18.6691      2.00000
     32     -18.5654      2.00000
     33     -18.5456      2.00000
     34     -18.4154      2.00000
     35     -18.3673      2.00000
     36     -18.3252      2.00000
     37     -18.2602      2.00000
     38     -18.2527      2.00000
     39     -18.2034      2.00000
     40     -18.1598      2.00000
     41     -18.1298      2.00000
     42     -18.0866      2.00000
     43     -18.0753      2.00000
     44     -18.0515      2.00000
     45     -18.0250      2.00000
     46     -18.0044      2.00000
     47     -17.9764      2.00000
     48     -17.9261      2.00000
     49     -17.8640      2.00000
     50     -17.6130      2.00000
     51     -17.5832      2.00000
     52     -17.5264      2.00000
     53     -17.5058      2.00000
     54     -17.4486      2.00000
     55     -17.4302      2.00000
     56     -17.4116      2.00000
     57     -17.4104      2.00000
     58     -17.3623      2.00000
     59     -17.3577      2.00000
     60     -17.3300      2.00000
     61     -17.3165      2.00000
     62     -17.2940      2.00000
     63     -17.2658      2.00000
     64     -17.2490      2.00000
     65     -17.2326      2.00000
     66     -17.2165      2.00000
     67     -17.2057      2.00000
     68     -17.2044      2.00000
     69     -17.1964      2.00000
     70     -17.1649      2.00000
     71     -17.1429      2.00000
     72     -17.1390      2.00000
     73     -17.1340      2.00000
     74     -17.1194      2.00000
     75     -17.1133      2.00000
     76     -17.1056      2.00000
     77     -17.0898      2.00000
     78     -17.0814      2.00000
     79     -17.0715      2.00000
     80     -17.0660      2.00000
     81     -17.0428      2.00000
     82     -17.0363      2.00000
     83     -17.0283      2.00000
     84     -17.0175      2.00000
     85     -17.0011      2.00000
     86     -17.0007      2.00000
     87     -16.9898      2.00000
     88     -16.9793      2.00000
     89     -16.9664      2.00000
     90     -16.9610      2.00000
     91     -16.9482      2.00000
     92     -16.9429      2.00000
     93     -16.9350      2.00000
     94     -16.9242      2.00000
     95     -16.9105      2.00000
     96     -16.8935      2.00000
     97     -16.8893      2.00000
     98     -16.8844      2.00000
     99     -16.8712      2.00000
    100     -16.8510      2.00000
    101     -16.8398      2.00000
    102     -16.8336      2.00000
    103     -16.8323      2.00000
    104     -16.8234      2.00000
    105     -16.8150      2.00000
    106     -16.8057      2.00000
    107     -16.7974      2.00000
    108     -16.7700      2.00000
    109     -16.7669      2.00000
    110     -16.7524      2.00000
    111     -16.7469      2.00000
    112     -16.7416      2.00000
    113     -16.7295      2.00000
    114     -16.7187      2.00000
    115     -16.7117      2.00000
    116     -16.7067      2.00000
    117     -16.7027      2.00000
    118     -16.6937      2.00000
    119     -16.6738      2.00000
    120     -16.6512      2.00000
    121     -16.6378      2.00000
    122     -16.6250      2.00000
    123     -16.6133      2.00000
    124     -16.6015      2.00000
    125     -16.5951      2.00000
    126     -16.5898      2.00000
    127     -16.5825      2.00000
    128     -16.5657      2.00000
    129     -16.5542      2.00000
    130     -16.5516      2.00000
    131     -16.5361      2.00000
    132     -16.5103      2.00000
    133     -16.4886      2.00000
    134     -16.4662      2.00000
    135     -16.4409      2.00000
    136     -16.4094      2.00000
    137     -16.3984      2.00000
    138     -16.3827      2.00000
    139     -16.3526      2.00000
    140     -15.7377      2.00000
    141     -15.6921      2.00000
    142     -15.6792      2.00000
    143     -15.6234      2.00000
    144     -15.5605      2.00000
    145     -15.5075      2.00000
    146     -15.4990      2.00000
    147     -15.4886      2.00000
    148     -15.4422      2.00000
    149     -15.4307      2.00000
    150     -15.4260      2.00000
    151     -15.3868      2.00000
    152     -15.3639      2.00000
    153     -15.3524      2.00000
    154     -15.3471      2.00000
    155     -15.3320      2.00000
    156     -15.3083      2.00000
    157     -15.2883      2.00000
    158     -15.2736      2.00000
    159     -15.2576      2.00000
    160     -15.2241      2.00000
    161     -15.2131      2.00000
    162     -15.2078      2.00000
    163     -15.1942      2.00000
    164     -15.1860      2.00000
    165     -15.1854      2.00000
    166     -15.1620      2.00000
    167     -15.1513      2.00000
    168     -15.1441      2.00000
    169     -15.1214      2.00000
    170     -15.1147      2.00000
    171     -15.1020      2.00000
    172     -15.0842      2.00000
    173     -15.0627      2.00000
    174     -15.0609      2.00000
    175     -15.0554      2.00000
    176     -15.0542      2.00000
    177     -15.0156      2.00000
    178     -15.0127      2.00000
    179     -15.0041      2.00000
    180     -14.9769      2.00000
    181     -14.9636      2.00000
    182     -14.9502      2.00000
    183     -14.9403      2.00000
    184     -14.9197      2.00000
    185     -14.9028      2.00000
    186     -14.9002      2.00000
    187     -14.8792      2.00000
    188     -14.8600      2.00000
    189     -14.8465      2.00000
    190     -14.8391      2.00000
    191     -14.8019      2.00000
    192     -14.7798      2.00000
    193     -14.7703      2.00000
    194     -14.7437      2.00000
    195     -14.6464      2.00000
    196     -14.6233      2.00000
    197     -14.5271      2.00000
    198     -14.4730      2.00000
    199      -6.2499      2.00000
    200      -5.3752      2.00000
    201      -5.2805      2.00000
    202      -5.2245      2.00000
    203      -5.1249      2.00000
    204      -5.0488      2.00000
    205      -5.0132      2.00000
    206      -4.9912      2.00000
    207      -4.9502      2.00000
    208      -4.9230      2.00000
    209      -4.9059      2.00000
    210      -4.8148      2.00000
    211      -4.8015      2.00000
    212      -4.7749      2.00000
    213      -4.7069      2.00000
    214      -4.6872      2.00000
    215      -4.6688      2.00000
    216      -4.6159      2.00000
    217      -4.5473      2.00000
    218      -3.5677      2.00000
    219      -3.3962      2.00000
    220      -3.2890      2.00000
    221      -3.2813      2.00000
    222      -3.1695      2.00000
    223      -3.1500      2.00000
    224      -3.1464      2.00000
    225      -3.1194      2.00000
    226      -3.0776      2.00000
    227      -3.0380      2.00000
    228      -3.0129      2.00000
    229      -2.9767      2.00000
    230      -2.9708      2.00000
    231      -2.9650      2.00000
    232      -2.9620      2.00000
    233      -2.9210      2.00000
    234      -2.8909      2.00000
    235      -2.8803      2.00000
    236      -2.8277      2.00000
    237      -2.8062      2.00000
    238      -2.7973      2.00000
    239      -2.7682      2.00000
    240      -2.7550      2.00000
    241      -2.7412      2.00000
    242      -2.7217      2.00000
    243      -2.7151      2.00000
    244      -2.7079      2.00000
    245      -2.6882      2.00000
    246      -2.6832      2.00000
    247      -2.6620      2.00000
    248      -2.6397      2.00000
    249      -2.6253      2.00000
    250      -2.5982      2.00000
    251      -2.5808      2.00000
    252      -2.5523      2.00000
    253      -2.5351      2.00000
    254      -2.5315      2.00000
    255      -2.5057      2.00000
    256      -2.4938      2.00000
    257      -2.4845      2.00000
    258      -2.4541      2.00000
    259      -2.4201      2.00000
    260      -2.4105      2.00000
    261      -2.3899      2.00000
    262      -2.3846      2.00000
    263      -2.3652      2.00000
    264      -2.3346      2.00000
    265      -2.2974      2.00000
    266      -2.2923      2.00000
    267      -2.2820      2.00000
    268      -2.2337      2.00000
    269      -2.2233      2.00000
    270      -2.2157      2.00000
    271      -2.1741      2.00000
    272      -2.1454      2.00000
    273      -2.1234      2.00000
    274      -2.0989      2.00000
    275      -2.0646      2.00000
    276      -1.9477      2.00000
    277      -1.6349      2.00000
    278      -1.2740      2.00000
    279      -1.1962      2.00000
    280      -1.1149      2.00000
    281      -1.0858      2.00000
    282      -1.0280      2.00000
    283      -0.9625      2.00000
    284      -0.9509      2.00000
    285      -0.9316      2.00000
    286      -0.8704      2.00000
    287      -0.8489      2.00000
    288      -0.8163      2.00000
    289      -0.8105      2.00000
    290      -0.7869      2.00000
    291      -0.7594      2.00000
    292      -0.7359      2.00000
    293      -0.7249      2.00000
    294      -0.7116      2.00000
    295      -0.6925      2.00000
    296      -0.6826      2.00000
    297      -0.6482      2.00000
    298      -0.6235      2.00000
    299      -0.6175      2.00000
    300      -0.6066      2.00000
    301      -0.5740      2.00000
    302      -0.5733      2.00000
    303      -0.5551      2.00000
    304      -0.5334      2.00000
    305      -0.5289      2.00000
    306      -0.4875      2.00000
    307      -0.4696      2.00000
    308      -0.4645      2.00000
    309      -0.4569      2.00000
    310      -0.4287      2.00000
    311      -0.4065      2.00000
    312      -0.4008      2.00000
    313      -0.3692      2.00000
    314      -0.3641      2.00000
    315      -0.3508      2.00000
    316      -0.3329      2.00000
    317      -0.3200      2.00000
    318      -0.3114      2.00000
    319      -0.2969      2.00000
    320      -0.2786      2.00000
    321      -0.2755      2.00000
    322      -0.2448      2.00000
    323      -0.2398      2.00000
    324      -0.2360      2.00000
    325      -0.2181      2.00000
    326      -0.2049      2.00000
    327      -0.1729      2.00000
    328      -0.1560      2.00000
    329      -0.1382      2.00000
    330      -0.1354      2.00000
    331      -0.1323      2.00000
    332      -0.1196      2.00000
    333      -0.0756      2.00000
    334      -0.0597      2.00000
    335      -0.0380      2.00000
    336      -0.0196      2.00000
    337      -0.0034      2.00000
    338       0.0022      2.00000
    339       0.0266      2.00000
    340       0.0433      2.00000
    341       0.0577      2.00000
    342       0.0746      2.00000
    343       0.0857      2.00000
    344       0.1284      2.00000
    345       0.1564      2.00000
    346       0.1755      2.00000
    347       0.1816      2.00000
    348       0.2060      2.00000
    349       0.2219      2.00000
    350       0.2384      2.00000
    351       0.2540      2.00000
    352       0.2718      2.00000
    353       0.3027      2.00000
    354       0.3239      2.00000
    355       0.3313      2.00000
    356       0.3679      2.00000
    357       0.3932      2.00000
    358       0.4162      2.00000
    359       0.4403      2.00000
    360       0.4648      2.00000
    361       0.4851      2.00000
    362       0.5095      2.00000
    363       0.5336      2.00000
    364       0.5647      2.00000
    365       0.6278      2.00000
    366       0.6758      2.00000
    367       0.6870      2.00000
    368       0.7087      2.00000
    369       0.7129      2.00000
    370       0.7671      2.00000
    371       0.8271      2.00000
    372       0.8633      2.00000
    373       0.9191      2.00000
    374       0.9626      2.00000
    375       0.9837      2.00000
    376       1.0154      2.00000
    377       1.0331      2.00000
    378       1.0541      2.00000
    379       1.0764      2.00000
    380       1.0814      2.00000
    381       1.1107      2.00000
    382       1.1180      2.00000
    383       1.1395      2.00000
    384       1.1632      2.00000
    385       1.1841      2.00000
    386       1.2022      2.00000
    387       1.2176      2.00000
    388       1.2311      2.00000
    389       1.2548      2.00000
    390       1.2621      2.00000
    391       1.2734      2.00000
    392       1.2855      2.00000
    393       1.2934      2.00000
    394       1.3173      2.00000
    395       1.3293      2.00000
    396       1.3398      2.00000
    397       1.3561      2.00000
    398       1.3806      2.00000
    399       1.3981      2.00000
    400       1.4022      2.00000
    401       1.4099      2.00000
    402       1.4190      2.00000
    403       1.4287      2.00000
    404       1.4454      2.00000
    405       1.4647      2.00000
    406       1.4731      2.00000
    407       1.4812      2.00000
    408       1.4884      2.00000
    409       1.4963      2.00000
    410       1.5063      2.00000
    411       1.5483      2.00000
    412       1.5568      2.00000
    413       1.5772      2.00000
    414       1.5867      2.00000
    415       1.5984      2.00000
    416       1.6191      2.00000
    417       1.6277      2.00000
    418       1.6687      2.00000
    419       1.6797      2.00000
    420       1.7153      2.00000
    421       1.7249      2.00000
    422       1.7305      2.00000
    423       1.7461      2.00000
    424       1.7613      2.00000
    425       1.7769      2.00000
    426       1.8007      2.00000
    427       1.8294      2.00000
    428       1.8827      2.00000
    429       1.9180      2.00000
    430       1.9391      2.00000
    431       1.9954      2.00000
    432       2.0311      2.00000
    433       7.6253      0.00000
    434       7.9491      0.00000
    435       8.0716      0.00000
    436       8.1170      0.00000
    437       8.1336      0.00000
    438       8.1867      0.00000
    439       8.3070      0.00000
    440       8.3902      0.00000
    441       8.4030      0.00000
    442       8.4320      0.00000
    443       8.4610      0.00000
    444       8.4810      0.00000
    445       8.5235      0.00000
    446       8.5782      0.00000
    447       8.6139      0.00000
    448       8.6187      0.00000
    449       8.6468      0.00000
    450       8.7076      0.00000
    451       8.7373      0.00000
    452       8.7688      0.00000
    453       8.7899      0.00000
    454       8.7957      0.00000
    455       8.8181      0.00000
    456       8.8298      0.00000
    457       8.8509      0.00000
    458       8.9027      0.00000
    459       8.9132      0.00000
    460       8.9172      0.00000
    461       8.9465      0.00000
    462       8.9553      0.00000
    463       8.9718      0.00000
    464       8.9942      0.00000
    465       9.0293      0.00000
    466       9.0430      0.00000
    467       9.0692      0.00000
    468       9.0791      0.00000
    469       9.1042      0.00000
    470       9.1218      0.00000
    471       9.1282      0.00000
    472       9.1401      0.00000
    473       9.1612      0.00000
    474       9.1824      0.00000
    475       9.1953      0.00000
    476       9.2055      0.00000
    477       9.2414      0.00000
    478       9.2437      0.00000
    479       9.2585      0.00000
    480       9.2810      0.00000
    481       9.2859      0.00000
    482       9.3009      0.00000
    483       9.3124      0.00000
    484       9.3272      0.00000
    485       9.3392      0.00000
    486       9.3518      0.00000
    487       9.3614      0.00000
    488       9.3784      0.00000
    489       9.3826      0.00000
    490       9.4078      0.00000
    491       9.4274      0.00000
    492       9.4528      0.00000
    493       9.4600      0.00000
    494       9.4705      0.00000
    495       9.4892      0.00000
    496       9.5037      0.00000
    497       9.5161      0.00000
    498       9.5306      0.00000
    499       9.5456      0.00000
    500       9.5525      0.00000
    501       9.5721      0.00000
    502       9.5829      0.00000
    503       9.5840      0.00000
    504       9.5979      0.00000
    505       9.6169      0.00000
    506       9.6241      0.00000
    507       9.6396      0.00000
    508       9.6543      0.00000
    509       9.6584      0.00000
    510       9.6672      0.00000
    511       9.6850      0.00000
    512       9.6940      0.00000
    513       9.7136      0.00000
    514       9.7359      0.00000
    515       9.7531      0.00000
    516       9.7748      0.00000
    517       9.7923      0.00000
    518       9.8015      0.00000
    519       9.8047      0.00000
    520       9.8441      0.00000
    521       9.8547      0.00000
    522       9.8633      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3795      2.00000
      2     -36.2290      2.00000
      3     -36.1957      2.00000
      4     -36.1589      2.00000
      5     -36.1506      2.00000
      6     -36.0913      2.00000
      7     -36.0482      2.00000
      8     -36.0206      2.00000
      9     -35.9724      2.00000
     10     -35.9349      2.00000
     11     -35.9161      2.00000
     12     -35.8680      2.00000
     13     -35.8480      2.00000
     14     -35.8468      2.00000
     15     -35.8153      2.00000
     16     -35.8105      2.00000
     17     -35.7583      2.00000
     18     -35.7304      2.00000
     19     -35.6859      2.00000
     20     -35.6626      2.00000
     21     -35.6539      2.00000
     22     -35.5840      2.00000
     23     -35.5735      2.00000
     24     -35.5690      2.00000
     25     -35.5044      2.00000
     26     -35.5012      2.00000
     27     -35.4936      2.00000
     28     -35.4668      2.00000
     29     -35.4430      2.00000
     30     -35.4402      2.00000
     31     -18.6510      2.00000
     32     -18.5647      2.00000
     33     -18.5550      2.00000
     34     -18.4301      2.00000
     35     -18.3377      2.00000
     36     -18.3254      2.00000
     37     -18.2705      2.00000
     38     -18.2450      2.00000
     39     -18.2088      2.00000
     40     -18.1623      2.00000
     41     -18.1605      2.00000
     42     -18.0860      2.00000
     43     -18.0767      2.00000
     44     -18.0552      2.00000
     45     -18.0263      2.00000
     46     -18.0034      2.00000
     47     -17.9805      2.00000
     48     -17.9258      2.00000
     49     -17.8618      2.00000
     50     -17.6314      2.00000
     51     -17.5426      2.00000
     52     -17.5121      2.00000
     53     -17.5015      2.00000
     54     -17.4947      2.00000
     55     -17.4550      2.00000
     56     -17.3891      2.00000
     57     -17.3729      2.00000
     58     -17.3469      2.00000
     59     -17.3306      2.00000
     60     -17.3228      2.00000
     61     -17.3005      2.00000
     62     -17.2990      2.00000
     63     -17.2794      2.00000
     64     -17.2742      2.00000
     65     -17.2419      2.00000
     66     -17.2283      2.00000
     67     -17.2074      2.00000
     68     -17.2035      2.00000
     69     -17.1919      2.00000
     70     -17.1733      2.00000
     71     -17.1534      2.00000
     72     -17.1432      2.00000
     73     -17.1308      2.00000
     74     -17.1231      2.00000
     75     -17.1069      2.00000
     76     -17.1008      2.00000
     77     -17.0962      2.00000
     78     -17.0738      2.00000
     79     -17.0681      2.00000
     80     -17.0558      2.00000
     81     -17.0530      2.00000
     82     -17.0401      2.00000
     83     -17.0314      2.00000
     84     -17.0173      2.00000
     85     -17.0048      2.00000
     86     -16.9917      2.00000
     87     -16.9822      2.00000
     88     -16.9759      2.00000
     89     -16.9648      2.00000
     90     -16.9615      2.00000
     91     -16.9582      2.00000
     92     -16.9417      2.00000
     93     -16.9392      2.00000
     94     -16.9239      2.00000
     95     -16.9010      2.00000
     96     -16.8938      2.00000
     97     -16.8858      2.00000
     98     -16.8817      2.00000
     99     -16.8696      2.00000
    100     -16.8610      2.00000
    101     -16.8456      2.00000
    102     -16.8421      2.00000
    103     -16.8317      2.00000
    104     -16.8237      2.00000
    105     -16.8147      2.00000
    106     -16.8088      2.00000
    107     -16.7876      2.00000
    108     -16.7727      2.00000
    109     -16.7639      2.00000
    110     -16.7551      2.00000
    111     -16.7452      2.00000
    112     -16.7436      2.00000
    113     -16.7264      2.00000
    114     -16.7194      2.00000
    115     -16.7141      2.00000
    116     -16.7109      2.00000
    117     -16.7047      2.00000
    118     -16.6859      2.00000
    119     -16.6690      2.00000
    120     -16.6402      2.00000
    121     -16.6397      2.00000
    122     -16.6280      2.00000
    123     -16.6144      2.00000
    124     -16.6050      2.00000
    125     -16.5966      2.00000
    126     -16.5869      2.00000
    127     -16.5838      2.00000
    128     -16.5716      2.00000
    129     -16.5520      2.00000
    130     -16.5491      2.00000
    131     -16.5388      2.00000
    132     -16.5119      2.00000
    133     -16.4834      2.00000
    134     -16.4649      2.00000
    135     -16.4465      2.00000
    136     -16.4117      2.00000
    137     -16.3977      2.00000
    138     -16.3790      2.00000
    139     -16.3543      2.00000
    140     -15.7666      2.00000
    141     -15.6866      2.00000
    142     -15.6570      2.00000
    143     -15.6149      2.00000
    144     -15.5623      2.00000
    145     -15.5123      2.00000
    146     -15.5005      2.00000
    147     -15.4825      2.00000
    148     -15.4546      2.00000
    149     -15.4403      2.00000
    150     -15.4074      2.00000
    151     -15.3766      2.00000
    152     -15.3558      2.00000
    153     -15.3447      2.00000
    154     -15.3394      2.00000
    155     -15.3336      2.00000
    156     -15.3174      2.00000
    157     -15.2902      2.00000
    158     -15.2647      2.00000
    159     -15.2559      2.00000
    160     -15.2348      2.00000
    161     -15.2228      2.00000
    162     -15.2098      2.00000
    163     -15.1927      2.00000
    164     -15.1913      2.00000
    165     -15.1866      2.00000
    166     -15.1593      2.00000
    167     -15.1468      2.00000
    168     -15.1449      2.00000
    169     -15.1321      2.00000
    170     -15.1207      2.00000
    171     -15.0940      2.00000
    172     -15.0838      2.00000
    173     -15.0683      2.00000
    174     -15.0593      2.00000
    175     -15.0542      2.00000
    176     -15.0528      2.00000
    177     -15.0186      2.00000
    178     -15.0132      2.00000
    179     -15.0079      2.00000
    180     -14.9772      2.00000
    181     -14.9674      2.00000
    182     -14.9490      2.00000
    183     -14.9346      2.00000
    184     -14.9262      2.00000
    185     -14.8991      2.00000
    186     -14.8965      2.00000
    187     -14.8819      2.00000
    188     -14.8641      2.00000
    189     -14.8416      2.00000
    190     -14.8386      2.00000
    191     -14.8037      2.00000
    192     -14.7783      2.00000
    193     -14.7711      2.00000
    194     -14.7447      2.00000
    195     -14.6456      2.00000
    196     -14.6230      2.00000
    197     -14.5268      2.00000
    198     -14.4730      2.00000
    199      -6.2443      2.00000
    200      -5.4006      2.00000
    201      -5.2819      2.00000
    202      -5.1884      2.00000
    203      -5.1369      2.00000
    204      -5.0483      2.00000
    205      -5.0080      2.00000
    206      -4.9988      2.00000
    207      -4.9526      2.00000
    208      -4.9225      2.00000
    209      -4.9028      2.00000
    210      -4.8172      2.00000
    211      -4.7953      2.00000
    212      -4.7839      2.00000
    213      -4.7081      2.00000
    214      -4.6890      2.00000
    215      -4.6641      2.00000
    216      -4.6138      2.00000
    217      -4.5467      2.00000
    218      -3.5422      2.00000
    219      -3.3786      2.00000
    220      -3.2952      2.00000
    221      -3.2663      2.00000
    222      -3.1717      2.00000
    223      -3.1478      2.00000
    224      -3.1174      2.00000
    225      -3.0963      2.00000
    226      -3.0668      2.00000
    227      -3.0433      2.00000
    228      -3.0289      2.00000
    229      -3.0056      2.00000
    230      -2.9784      2.00000
    231      -2.9756      2.00000
    232      -2.9440      2.00000
    233      -2.9307      2.00000
    234      -2.8799      2.00000
    235      -2.8575      2.00000
    236      -2.8196      2.00000
    237      -2.8078      2.00000
    238      -2.7700      2.00000
    239      -2.7645      2.00000
    240      -2.7548      2.00000
    241      -2.7436      2.00000
    242      -2.7343      2.00000
    243      -2.7238      2.00000
    244      -2.6980      2.00000
    245      -2.6865      2.00000
    246      -2.6756      2.00000
    247      -2.6495      2.00000
    248      -2.6401      2.00000
    249      -2.6216      2.00000
    250      -2.5980      2.00000
    251      -2.5908      2.00000
    252      -2.5798      2.00000
    253      -2.5503      2.00000
    254      -2.5331      2.00000
    255      -2.5271      2.00000
    256      -2.5117      2.00000
    257      -2.4878      2.00000
    258      -2.4513      2.00000
    259      -2.4332      2.00000
    260      -2.4257      2.00000
    261      -2.4040      2.00000
    262      -2.3858      2.00000
    263      -2.3612      2.00000
    264      -2.3520      2.00000
    265      -2.3309      2.00000
    266      -2.2886      2.00000
    267      -2.2754      2.00000
    268      -2.2410      2.00000
    269      -2.2194      2.00000
    270      -2.2153      2.00000
    271      -2.1787      2.00000
    272      -2.1455      2.00000
    273      -2.1263      2.00000
    274      -2.0953      2.00000
    275      -2.0598      2.00000
    276      -1.9492      2.00000
    277      -1.6346      2.00000
    278      -1.3797      2.00000
    279      -1.2068      2.00000
    280      -1.1001      2.00000
    281      -1.0509      2.00000
    282      -1.0061      2.00000
    283      -0.9877      2.00000
    284      -0.9438      2.00000
    285      -0.9189      2.00000
    286      -0.8581      2.00000
    287      -0.8456      2.00000
    288      -0.8166      2.00000
    289      -0.7965      2.00000
    290      -0.7730      2.00000
    291      -0.7536      2.00000
    292      -0.7360      2.00000
    293      -0.7295      2.00000
    294      -0.7023      2.00000
    295      -0.6891      2.00000
    296      -0.6770      2.00000
    297      -0.6488      2.00000
    298      -0.6429      2.00000
    299      -0.6236      2.00000
    300      -0.6054      2.00000
    301      -0.6035      2.00000
    302      -0.5783      2.00000
    303      -0.5565      2.00000
    304      -0.5372      2.00000
    305      -0.5106      2.00000
    306      -0.4934      2.00000
    307      -0.4686      2.00000
    308      -0.4571      2.00000
    309      -0.4447      2.00000
    310      -0.4408      2.00000
    311      -0.4020      2.00000
    312      -0.3904      2.00000
    313      -0.3660      2.00000
    314      -0.3499      2.00000
    315      -0.3449      2.00000
    316      -0.3292      2.00000
    317      -0.3182      2.00000
    318      -0.3117      2.00000
    319      -0.2967      2.00000
    320      -0.2833      2.00000
    321      -0.2654      2.00000
    322      -0.2473      2.00000
    323      -0.2328      2.00000
    324      -0.2219      2.00000
    325      -0.2191      2.00000
    326      -0.1962      2.00000
    327      -0.1780      2.00000
    328      -0.1641      2.00000
    329      -0.1406      2.00000
    330      -0.1330      2.00000
    331      -0.1213      2.00000
    332      -0.1032      2.00000
    333      -0.0843      2.00000
    334      -0.0715      2.00000
    335      -0.0413      2.00000
    336      -0.0196      2.00000
    337      -0.0103      2.00000
    338       0.0029      2.00000
    339       0.0400      2.00000
    340       0.0538      2.00000
    341       0.0599      2.00000
    342       0.0889      2.00000
    343       0.0971      2.00000
    344       0.1180      2.00000
    345       0.1481      2.00000
    346       0.1822      2.00000
    347       0.1885      2.00000
    348       0.2044      2.00000
    349       0.2168      2.00000
    350       0.2380      2.00000
    351       0.2462      2.00000
    352       0.2743      2.00000
    353       0.2996      2.00000
    354       0.3261      2.00000
    355       0.3317      2.00000
    356       0.3726      2.00000
    357       0.3942      2.00000
    358       0.4177      2.00000
    359       0.4381      2.00000
    360       0.4676      2.00000
    361       0.4843      2.00000
    362       0.5119      2.00000
    363       0.5338      2.00000
    364       0.5629      2.00000
    365       0.6264      2.00000
    366       0.6707      2.00000
    367       0.6929      2.00000
    368       0.7021      2.00000
    369       0.7151      2.00000
    370       0.7990      2.00000
    371       0.8474      2.00000
    372       0.8843      2.00000
    373       0.9188      2.00000
    374       0.9278      2.00000
    375       0.9615      2.00000
    376       1.0067      2.00000
    377       1.0460      2.00000
    378       1.0694      2.00000
    379       1.0821      2.00000
    380       1.0881      2.00000
    381       1.0952      2.00000
    382       1.1128      2.00000
    383       1.1211      2.00000
    384       1.1482      2.00000
    385       1.1924      2.00000
    386       1.1999      2.00000
    387       1.2195      2.00000
    388       1.2290      2.00000
    389       1.2400      2.00000
    390       1.2630      2.00000
    391       1.2708      2.00000
    392       1.2879      2.00000
    393       1.3065      2.00000
    394       1.3200      2.00000
    395       1.3289      2.00000
    396       1.3310      2.00000
    397       1.3433      2.00000
    398       1.3665      2.00000
    399       1.3863      2.00000
    400       1.4021      2.00000
    401       1.4052      2.00000
    402       1.4102      2.00000
    403       1.4345      2.00000
    404       1.4447      2.00000
    405       1.4682      2.00000
    406       1.4774      2.00000
    407       1.4834      2.00000
    408       1.4914      2.00000
    409       1.5080      2.00000
    410       1.5154      2.00000
    411       1.5601      2.00000
    412       1.5633      2.00000
    413       1.5788      2.00000
    414       1.5889      2.00000
    415       1.5978      2.00000
    416       1.6191      2.00000
    417       1.6313      2.00000
    418       1.6486      2.00000
    419       1.6805      2.00000
    420       1.7120      2.00000
    421       1.7145      2.00000
    422       1.7300      2.00000
    423       1.7494      2.00000
    424       1.7642      2.00000
    425       1.7778      2.00000
    426       1.7988      2.00000
    427       1.8254      2.00000
    428       1.8859      2.00000
    429       1.9215      2.00000
    430       1.9390      2.00000
    431       1.9951      2.00000
    432       2.0286      2.00000
    433       7.5599      0.00000
    434       7.9496      0.00000
    435       8.0389      0.00000
    436       8.1037      0.00000
    437       8.1386      0.00000
    438       8.1669      0.00000
    439       8.3325      0.00000
    440       8.3514      0.00000
    441       8.4033      0.00000
    442       8.4306      0.00000
    443       8.4929      0.00000
    444       8.5122      0.00000
    445       8.5383      0.00000
    446       8.5757      0.00000
    447       8.6348      0.00000
    448       8.6496      0.00000
    449       8.6545      0.00000
    450       8.6843      0.00000
    451       8.7407      0.00000
    452       8.7485      0.00000
    453       8.7643      0.00000
    454       8.8001      0.00000
    455       8.8226      0.00000
    456       8.8310      0.00000
    457       8.8511      0.00000
    458       8.8755      0.00000
    459       8.9098      0.00000
    460       8.9285      0.00000
    461       8.9511      0.00000
    462       8.9813      0.00000
    463       8.9837      0.00000
    464       9.0053      0.00000
    465       9.0232      0.00000
    466       9.0453      0.00000
    467       9.0607      0.00000
    468       9.0975      0.00000
    469       9.1002      0.00000
    470       9.1221      0.00000
    471       9.1456      0.00000
    472       9.1582      0.00000
    473       9.1731      0.00000
    474       9.1824      0.00000
    475       9.1981      0.00000
    476       9.2216      0.00000
    477       9.2283      0.00000
    478       9.2391      0.00000
    479       9.2655      0.00000
    480       9.2799      0.00000
    481       9.2955      0.00000
    482       9.2969      0.00000
    483       9.3076      0.00000
    484       9.3253      0.00000
    485       9.3332      0.00000
    486       9.3571      0.00000
    487       9.3712      0.00000
    488       9.3795      0.00000
    489       9.3989      0.00000
    490       9.4216      0.00000
    491       9.4260      0.00000
    492       9.4377      0.00000
    493       9.4533      0.00000
    494       9.4705      0.00000
    495       9.4840      0.00000
    496       9.5055      0.00000
    497       9.5278      0.00000
    498       9.5350      0.00000
    499       9.5499      0.00000
    500       9.5641      0.00000
    501       9.5690      0.00000
    502       9.5753      0.00000
    503       9.5893      0.00000
    504       9.6059      0.00000
    505       9.6152      0.00000
    506       9.6356      0.00000
    507       9.6604      0.00000
    508       9.6687      0.00000
    509       9.6706      0.00000
    510       9.6837      0.00000
    511       9.7011      0.00000
    512       9.7235      0.00000
    513       9.7297      0.00000
    514       9.7420      0.00000
    515       9.7471      0.00000
    516       9.7602      0.00000
    517       9.7792      0.00000
    518       9.7937      0.00000
    519       9.8156      0.00000
    520       9.8410      0.00000
    521       9.8483      0.00000
    522       9.8614      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.591  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.543  -0.026   0.070  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.273   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.66461-16743.63831-15827.19089    27.18595    15.42269     2.63107
  Hartree  5550.77387  5650.35427  6121.38138     9.78298    16.88101     5.57933
  E(xc)   -4053.94323 -4053.14435 -4048.91499     0.21759     0.10657     0.01080
  Local   -1866.38143 -2156.44832 -3505.37410   -26.60913   -36.80776    -9.97880
  n-local -2182.82698 -2181.38346 -2199.60969     0.93336     0.16653     0.36070
  augment  1164.27715  1162.56560  1166.18131    -0.82158     0.34006     0.06842
  Kinetic 15137.34377 15106.45977 15079.83578   -14.95088     4.01954     1.16504
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.51797   -51.33132   -49.78771    -4.26171     0.12866    -0.16343
  in kB     -47.44441   -50.19551   -48.68606    -4.16741     0.12581    -0.15982
  external pressure =      -48.78 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
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.414E+01 0.101E+03   -.112E+03 0.534E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   0.903E-04 0.129E-03 -.259E-03
   0.101E+03 0.356E+01 0.106E+03   -.120E+03 0.382E+01 -.132E+03   0.194E+02 -.738E+01 0.268E+02   -.759E-03 -.400E-03 0.240E-03
   0.105E+03 0.777E+01 0.905E+02   -.122E+03 0.197E+01 -.117E+03   0.170E+02 -.974E+01 0.263E+02   0.224E-03 -.105E-04 0.677E-03
   -.901E+02 0.200E+01 -.968E+02   0.106E+03 -.130E+02 0.123E+03   -.162E+02 0.110E+02 -.266E+02   0.407E-03 0.263E-03 0.691E-03
   -.108E+03 -.661E+01 -.110E+03   0.126E+03 -.219E+01 0.138E+03   -.174E+02 0.880E+01 -.283E+02   -.589E-03 -.445E-05 -.159E-03
   -.873E+02 -.141E+01 -.101E+03   0.104E+03 -.913E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.983E-04 0.273E-04 -.280E-03
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.644E+00 0.199E+02 0.267E+02   0.212E-03 0.139E-03 -.133E-03
   -.640E+02 0.847E+02 0.102E+03   0.672E+02 -.106E+03 -.129E+03   -.313E+01 0.209E+02 0.268E+02   0.677E-03 0.132E-04 0.445E-03
   -.674E+02 0.901E+02 0.821E+02   0.674E+02 -.111E+03 -.107E+03   -.570E-03 0.207E+02 0.248E+02   -.292E-03 -.611E-04 0.741E-03
   0.450E+02 -.769E+02 -.905E+02   -.433E+02 0.965E+02 0.117E+03   -.164E+01 -.195E+02 -.261E+02   0.188E-03 0.141E-03 0.471E-03
   0.696E+02 -.915E+02 -.109E+03   -.723E+02 0.112E+03 0.136E+03   0.272E+01 -.207E+02 -.274E+02   0.123E-03 -.333E-03 -.202E-03
   0.453E+02 -.760E+02 -.100E+03   -.445E+02 0.958E+02 0.128E+03   -.790E+00 -.198E+02 -.274E+02   0.141E-03 0.122E-03 -.283E-03
   -.425E+02 -.833E+02 0.998E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.174E-04 0.229E-03 -.220E-03
   -.427E+02 -.897E+02 0.102E+03   0.600E+02 0.101E+03 -.129E+03   -.173E+02 -.117E+02 0.269E+02   0.329E-03 0.632E-03 -.301E-03
   -.505E+02 -.928E+02 0.979E+02   0.680E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   -.827E-04 0.476E-03 0.861E-03
   0.431E+02 0.749E+02 -.102E+03   -.605E+02 -.832E+02 0.129E+03   0.174E+02 0.832E+01 -.269E+02   0.278E-03 0.450E-03 0.672E-03
   0.567E+02 0.828E+02 -.118E+03   -.726E+02 -.948E+02 0.144E+03   0.160E+02 0.120E+02 -.252E+02   0.693E-03 -.304E-03 -.178E-02
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.957E+01 -.274E+02   -.242E-04 -.174E-03 -.478E-03
   -.932E+02 -.376E+01 0.101E+03   0.111E+03 -.558E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.704E-04 0.270E-03 0.102E-02
   -.915E+02 0.607E+01 0.972E+02   0.109E+03 -.158E+02 -.125E+03   -.178E+02 0.969E+01 0.280E+02   -.141E-02 -.601E-03 -.108E-02
   -.917E+02 -.151E+01 0.102E+03   0.109E+03 -.812E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   0.114E-03 0.116E-03 0.249E-03
   0.875E+02 -.913E+00 -.101E+03   -.104E+03 0.116E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.167E-03 0.181E-03 0.549E-03
   0.854E+02 -.288E+01 -.926E+02   -.100E+03 0.145E+02 0.120E+03   0.150E+02 -.116E+02 -.271E+02   0.196E-03 0.318E-03 -.588E-03
   0.878E+02 0.138E+01 -.989E+02   -.105E+03 0.912E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   -.911E-04 0.268E-03 0.556E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.129E+03   0.590E+00 -.200E+02 0.273E+02   0.491E-03 0.126E-03 0.600E-03
   0.530E+02 -.751E+02 0.936E+02   -.534E+02 0.945E+02 -.122E+03   0.409E+00 -.194E+02 0.284E+02   0.120E-02 -.902E-03 -.117E-02
   0.467E+02 -.768E+02 0.105E+03   -.469E+02 0.964E+02 -.131E+03   0.136E+00 -.196E+02 0.266E+02   -.819E-04 -.520E-04 0.217E-03
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.126E+01 0.194E+02 -.271E+02   0.614E-04 0.243E-03 0.532E-03
   -.510E+02 0.768E+02 -.842E+02   0.490E+02 -.958E+02 0.110E+03   0.207E+01 0.190E+02 -.262E+02   -.520E-03 0.378E-03 -.742E-03
   -.459E+02 0.704E+02 -.990E+02   0.453E+02 -.898E+02 0.127E+03   0.576E+00 0.194E+02 -.284E+02   -.857E-04 0.142E-03 0.466E-03
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.129E-03 0.571E-04 0.122E-02
   0.514E+02 0.581E+02 0.924E+02   -.690E+02 -.630E+02 -.121E+03   0.175E+02 0.494E+01 0.288E+02   0.110E-02 0.203E-02 -.200E-02
   0.429E+02 0.785E+02 0.106E+03   -.598E+02 -.881E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   0.123E-03 0.238E-03 0.186E-03
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.866E+01 -.271E+02   0.937E-04 0.132E-03 0.662E-03
   -.465E+02 -.648E+02 -.106E+03   0.632E+02 0.723E+02 0.133E+03   -.167E+02 -.756E+01 -.263E+02   0.256E-03 0.236E-02 -.110E-02
   -.403E+02 -.742E+02 -.981E+02   0.578E+02 0.822E+02 0.126E+03   -.176E+02 -.803E+01 -.283E+02   -.248E-04 -.648E-03 0.659E-03
   -.652E+02 -.238E+02 0.562E+00   0.910E+02 0.429E+02 -.497E+00   -.258E+02 -.191E+02 -.646E-01   0.135E-03 0.134E-04 0.161E-03
   -.669E+02 -.238E+02 0.228E+01   0.926E+02 0.440E+02 -.192E+01   -.257E+02 -.201E+02 -.359E+00   -.305E-03 0.650E-03 -.464E-03
   -.738E+02 -.201E+02 0.104E+02   0.999E+02 0.383E+02 -.109E+02   -.261E+02 -.182E+02 0.577E+00   0.974E-04 -.876E-04 0.619E-03
   0.667E+02 0.234E+02 0.207E+01   -.926E+02 -.421E+02 -.208E+01   0.260E+02 0.187E+02 0.168E-01   -.375E-04 0.163E-03 0.919E-03
   0.775E+02 0.174E+02 -.237E+01   -.101E+03 -.389E+02 0.212E+01   0.238E+02 0.215E+02 0.252E+00   -.500E-03 0.107E-03 -.867E-03
   0.617E+02 0.238E+02 -.619E+00   -.874E+02 -.429E+02 0.100E+01   0.257E+02 0.192E+02 -.383E+00   -.701E-04 -.389E-04 -.171E-03
   0.521E+02 -.413E+02 -.127E+01   -.816E+02 0.540E+02 0.139E+01   0.295E+02 -.127E+02 -.118E+00   0.142E-03 0.106E-03 0.223E-03
   0.531E+02 -.404E+02 0.209E+01   -.829E+02 0.530E+02 -.245E+01   0.298E+02 -.127E+02 0.353E+00   0.335E-03 0.823E-03 -.869E-03
   0.517E+02 -.417E+02 0.531E+00   -.808E+02 0.553E+02 0.250E+00   0.291E+02 -.136E+02 -.781E+00   0.358E-04 0.419E-03 0.913E-03
   -.512E+02 0.442E+02 0.890E+00   0.804E+02 -.570E+02 -.139E+01   -.292E+02 0.128E+02 0.501E+00   0.155E-03 0.103E-03 0.109E-02
   -.566E+02 0.231E+02 -.745E+01   0.869E+02 -.349E+02 0.738E+01   -.304E+02 0.118E+02 0.702E-01   0.919E-03 0.529E-03 -.112E-02
   -.517E+02 0.438E+02 0.151E+01   0.812E+02 -.565E+02 -.142E+01   -.295E+02 0.127E+02 -.953E-01   0.160E-03 0.516E-04 -.306E-03
   0.108E+02 0.667E+02 -.350E-01   -.698E+01 -.985E+02 0.134E+00   -.377E+01 0.319E+02 -.988E-01   0.143E-03 0.282E-03 0.132E-03
   -.398E+01 0.671E+02 -.615E+01   0.914E+01 -.994E+02 0.710E+01   -.516E+01 0.323E+02 -.947E+00   0.250E-04 0.375E-03 -.532E-03
   0.176E+02 0.701E+02 -.316E+01   -.144E+02 -.102E+03 0.411E+01   -.321E+01 0.317E+02 -.945E+00   -.993E-04 0.181E-04 0.829E-03
   -.953E+01 -.680E+02 -.143E+01   0.590E+01 0.999E+02 0.151E+01   0.363E+01 -.319E+02 -.849E-01   0.238E-03 0.485E-03 0.100E-02
   0.135E+02 -.564E+02 -.321E+01   -.206E+02 0.877E+02 0.293E+01   0.703E+01 -.313E+02 0.278E+00   -.375E-03 0.348E-03 -.707E-03
   -.961E+01 -.668E+02 0.316E+01   0.575E+01 0.986E+02 -.316E+01   0.386E+01 -.319E+02 0.884E-02   0.126E-04 0.180E-03 -.226E-03
   -.858E+02 0.131E+02 0.214E+01   0.114E+03 0.166E+01 -.280E+01   -.285E+02 -.148E+02 0.653E+00   0.123E-03 0.195E-03 0.350E-04
   -.792E+02 0.841E+01 0.171E+02   0.107E+03 0.719E+01 -.202E+02   -.276E+02 -.156E+02 0.303E+01   -.869E-04 0.297E-03 -.827E-03
   -.875E+02 0.133E+02 -.334E+01   0.116E+03 0.155E+01 0.348E+01   -.289E+02 -.148E+02 -.142E+00   -.598E-04 0.532E-04 0.576E-03
   0.843E+02 -.135E+02 0.258E+01   -.113E+03 -.138E+01 -.335E+01   0.285E+02 0.149E+02 0.772E+00   0.359E-03 0.403E-03 0.119E-02
   0.698E+02 0.753E+01 0.260E+01   -.964E+02 -.241E+02 -.314E+01   0.266E+02 0.166E+02 0.546E+00   -.698E-03 -.740E-04 0.250E-03
   0.854E+02 -.126E+02 0.660E+01   -.114E+03 -.222E+01 -.735E+01   0.283E+02 0.149E+02 0.751E+00   0.825E-04 0.115E-03 -.289E-03
   0.319E+02 -.811E+02 0.390E+01   -.590E+02 0.983E+02 -.477E+01   0.270E+02 -.172E+02 0.868E+00   0.179E-03 0.104E-03 0.375E-04
   0.405E+02 -.755E+02 0.806E+01   -.682E+02 0.921E+02 -.104E+02   0.276E+02 -.166E+02 0.234E+01   0.886E-04 0.215E-03 -.820E-03
   0.319E+02 -.849E+02 0.508E+01   -.591E+02 0.103E+03 -.583E+01   0.273E+02 -.177E+02 0.752E+00   0.153E-03 0.742E-04 0.346E-03
   -.350E+02 0.830E+02 0.200E+01   0.622E+02 -.101E+03 -.257E+01   -.272E+02 0.176E+02 0.572E+00   0.187E-03 0.212E-04 0.932E-03
   -.561E+02 0.556E+02 -.178E+02   0.843E+02 -.693E+02 0.195E+02   -.282E+02 0.137E+02 -.160E+01   0.248E-03 -.246E-03 0.308E-03
   -.317E+02 0.805E+02 0.282E+01   0.587E+02 -.978E+02 -.296E+01   -.270E+02 0.173E+02 0.145E+00   0.343E-04 0.501E-04 -.240E-03
   0.555E+02 0.674E+02 0.220E+01   -.569E+02 -.995E+02 -.301E+01   0.141E+01 0.321E+02 0.809E+00   -.363E-04 0.166E-03 0.882E-04
   0.575E+02 0.676E+02 0.107E+02   -.594E+02 -.995E+02 -.121E+02   0.191E+01 0.319E+02 0.146E+01   0.466E-03 0.140E-02 -.167E-03
   0.627E+02 0.681E+02 0.936E+01   -.649E+02 -.100E+03 -.107E+02   0.214E+01 0.321E+02 0.131E+01   -.201E-03 0.428E-03 0.234E-04
   -.546E+02 -.671E+02 0.381E+01   0.561E+02 0.991E+02 -.495E+01   -.146E+01 -.320E+02 0.114E+01   0.166E-03 0.132E-03 0.108E-02
   -.449E+02 -.639E+02 -.295E+02   0.457E+02 0.956E+02 0.356E+02   -.773E+00 -.317E+02 -.607E+01   0.314E-03 0.589E-04 0.464E-03
   -.532E+02 -.675E+02 0.152E+01   0.546E+02 0.994E+02 -.147E+01   -.136E+01 -.320E+02 -.470E-01   -.449E-04 0.732E-05 -.185E-03
   -.763E-01 0.161E+00 0.301E+02   0.513E-01 -.253E-01 -.630E+02   0.254E-01 -.135E+00 0.329E+02   0.677E-04 0.154E-03 0.318E-03
   -.178E+02 -.380E+02 0.289E+02   0.291E+02 0.631E+02 -.466E+02   -.113E+02 -.251E+02 0.177E+02   -.175E-02 -.319E-02 0.492E-02
   -.122E-01 0.193E+01 0.502E+02   -.392E+00 -.234E+01 -.826E+02   0.404E+00 0.415E+00 0.325E+02   -.112E-03 -.153E-03 0.113E-02
   0.192E-01 -.229E+01 0.231E+02   0.330E+00 0.325E+01 -.560E+02   -.348E+00 -.951E+00 0.329E+02   0.890E-04 0.107E-03 0.270E-03
   0.338E+02 0.765E+02 -.495E+02   -.455E+02 -.106E+03 0.654E+02   0.117E+02 0.293E+02 -.158E+02   -.155E-02 -.334E-02 -.477E-02
   0.255E-01 0.279E+00 0.302E+02   -.261E+00 -.508E+00 -.630E+02   0.236E+00 0.228E+00 0.328E+02   -.330E-05 0.320E-04 -.405E-03
   0.107E+03 0.456E+02 0.268E+01   -.105E+03 -.464E+02 -.268E+01   -.195E+01 0.813E+00 0.150E-02   -.790E-04 0.556E-04 0.604E-04
   0.113E+03 0.583E+02 0.127E+02   -.110E+03 -.578E+02 -.129E+02   -.260E+01 -.508E+00 0.196E+00   0.173E-03 0.931E-03 -.586E-03
   0.115E+03 0.357E+02 0.424E+02   -.113E+03 -.369E+02 -.408E+02   -.190E+01 0.129E+01 -.160E+01   0.118E-03 0.140E-03 0.185E-02
   -.105E+03 -.443E+02 -.344E+01   0.103E+03 0.451E+02 0.307E+01   0.189E+01 -.843E+00 0.369E+00   -.383E-04 -.745E-04 0.182E-02
   -.125E+03 -.653E+02 -.676E+01   0.122E+03 0.644E+02 0.771E+01   0.317E+01 0.915E+00 -.950E+00   0.166E-03 -.412E-04 -.191E-02
   -.107E+03 -.483E+02 0.110E+02   0.105E+03 0.490E+02 -.105E+02   0.200E+01 -.729E+00 -.446E+00   -.427E-04 -.508E-06 -.581E-03
   -.965E+02 0.703E+02 0.289E+01   0.961E+02 -.682E+02 -.289E+01   0.328E+00 -.210E+01 0.485E-02   -.615E-04 0.340E-04 0.775E-04
   -.100E+03 0.640E+02 0.240E+01   0.993E+02 -.620E+02 -.317E+01   0.997E+00 -.201E+01 0.770E+00   -.682E-03 -.610E-03 -.504E-03
   -.103E+03 0.720E+02 0.278E+02   0.103E+03 -.700E+02 -.269E+02   0.229E-01 -.201E+01 -.954E+00   -.199E-03 -.107E-03 0.117E-02
   0.935E+02 -.752E+02 -.336E+01   -.932E+02 0.731E+02 0.294E+01   -.274E+00 0.215E+01 0.414E+00   -.102E-03 0.766E-04 0.134E-02
   0.109E+03 -.447E+02 -.169E+02   -.106E+03 0.427E+02 0.170E+02   -.215E+01 0.198E+01 -.682E-01   0.552E-03 -.415E-03 -.158E-02
   0.928E+02 -.690E+02 0.117E+02   -.925E+02 0.669E+02 -.113E+02   -.345E+00 0.208E+01 -.439E+00   -.419E-04 0.346E-04 -.525E-03
   -.104E+02 -.118E+03 0.372E+01   0.880E+01 0.116E+03 -.371E+01   0.161E+01 0.132E+01 -.110E-01   0.891E-04 0.717E-04 0.194E-03
   0.158E+02 -.116E+03 -.468E+01   -.163E+02 0.114E+03 0.384E+01   0.494E+00 0.210E+01 0.840E+00   0.268E-03 -.679E-03 -.462E-03
   -.142E+02 -.124E+03 0.302E+02   0.124E+02 0.123E+03 -.294E+02   0.183E+01 0.120E+01 -.765E+00   -.253E-04 -.219E-03 0.117E-02
   0.106E+02 0.118E+03 -.598E+01   -.893E+01 -.116E+03 0.553E+01   -.167E+01 -.138E+01 0.449E+00   0.178E-04 0.118E-03 0.117E-02
   -.540E+02 0.105E+03 -.102E+02   0.530E+02 -.103E+03 0.106E+02   0.101E+01 -.256E+01 -.424E+00   -.754E-03 0.137E-03 -.145E-02
   0.119E+02 0.116E+03 0.117E+02   -.103E+02 -.114E+03 -.113E+02   -.160E+01 -.138E+01 -.484E+00   0.844E-04 0.143E-04 -.527E-03
   -.745E+01 0.319E+01 -.573E+02   0.753E+01 -.321E+01 0.570E+02   -.751E-01 0.163E-01 0.317E+00   0.314E-03 -.152E-03 0.858E-03
   0.250E+01 0.187E+02 -.446E+02   -.221E+01 -.187E+02 0.451E+02   -.288E+00 -.213E-01 -.485E+00   -.104E-03 0.319E-03 0.263E-03
   0.175E+00 0.248E+01 -.489E+02   -.131E+00 -.243E+01 0.492E+02   -.437E-01 -.521E-01 -.298E+00   0.175E-04 -.511E-04 -.636E-03
   0.114E+02 0.569E+01 0.441E+02   -.113E+02 -.547E+01 -.447E+02   -.141E+00 -.214E+00 0.609E+00   0.106E-03 0.296E-03 0.191E-03
   0.944E+01 -.131E+02 0.540E+02   -.968E+01 0.130E+02 -.533E+02   0.239E+00 0.680E-01 -.747E+00   -.267E-04 0.690E-04 -.753E-04
   0.976E+00 -.380E+00 0.549E+02   -.937E+00 0.361E+00 -.549E+02   -.389E-01 0.201E-01 0.215E-03   0.211E-04 -.958E-04 -.690E-03
   0.308E+01 -.506E+00 -.621E+02   -.300E+01 0.473E+00 0.618E+02   -.721E-01 0.342E-01 0.307E+00   0.479E-04 -.177E-03 0.123E-02
   0.674E+01 -.179E+02 -.575E+02   -.719E+01 0.178E+02 0.571E+02   0.450E+00 0.174E+00 0.342E+00   0.187E-03 0.158E-03 -.102E-02
   0.202E+01 0.386E+01 -.315E+02   -.191E+01 -.374E+01 0.325E+02   -.111E+00 -.117E+00 -.105E+01   -.469E-04 0.116E-03 0.352E-03
   -.552E+01 0.211E+01 0.437E+02   0.545E+01 -.210E+01 -.443E+02   0.682E-01 -.703E-02 0.538E+00   0.360E-05 -.165E-03 0.108E-02
   -.126E+02 -.107E+02 0.257E+02   0.123E+02 0.101E+02 -.268E+02   0.227E+00 0.548E+00 0.113E+01   0.976E-04 0.256E-03 -.135E-02
   0.305E+01 0.321E+01 0.733E+02   -.294E+01 -.314E+01 -.726E+02   -.112E+00 -.704E-01 -.660E+00   0.118E-03 -.119E-03 0.271E-03
   0.102E+02 0.412E+02 0.974E+00   -.112E+02 -.405E+02 -.863E+00   0.997E+00 -.738E+00 -.109E+00   0.876E-04 0.113E-03 0.973E-04
   0.704E+01 0.366E+02 0.588E+01   -.820E+01 -.362E+02 -.579E+01   0.116E+01 -.419E+00 -.937E-01   -.142E-03 0.695E-05 -.335E-03
   0.113E+02 0.430E+02 -.112E+01   -.123E+02 -.421E+02 0.161E+01   0.101E+01 -.938E+00 -.488E+00   -.202E-04 0.613E-04 0.597E-03
   -.862E+01 -.417E+02 0.174E+01   0.966E+01 0.409E+02 -.183E+01   -.104E+01 0.832E+00 0.911E-01   0.229E-03 0.336E-03 0.896E-03
   -.144E+02 -.312E+02 -.161E+01   0.162E+02 0.302E+02 0.162E+01   -.178E+01 0.102E+01 0.304E-02   -.787E-03 -.119E-03 -.423E-03
   -.862E+01 -.416E+02 0.329E+01   0.968E+01 0.408E+02 -.299E+01   -.107E+01 0.775E+00 -.298E+00   0.211E-04 0.268E-04 -.190E-03
   -.411E+02 -.131E+02 0.149E+01   0.410E+02 0.118E+02 -.139E+01   0.144E+00 0.129E+01 -.101E+00   0.181E-03 0.933E-04 0.127E-03
   -.439E+02 -.742E+01 0.584E+01   0.439E+02 0.651E+01 -.599E+01   0.369E-01 0.903E+00 0.145E+00   0.101E-03 0.518E-03 -.203E-03
   -.463E+02 -.175E+02 0.777E+00   0.457E+02 0.160E+02 -.140E+00   0.541E+00 0.145E+01 -.635E+00   0.169E-04 0.663E-04 0.487E-03
   0.423E+02 0.142E+02 0.355E+01   -.420E+02 -.129E+02 -.373E+01   -.341E+00 -.128E+01 0.175E+00   0.294E-03 0.219E-03 0.695E-03
   0.461E+02 -.572E+00 -.645E+01   -.462E+02 0.261E+01 0.623E+01   0.484E-01 -.205E+01 0.220E+00   0.371E-03 -.294E-03 -.541E-03
   0.402E+02 0.121E+02 0.300E+01   -.401E+02 -.108E+02 -.270E+01   -.140E+00 -.129E+01 -.293E+00   0.697E-04 0.475E-04 -.201E-03
   0.315E+02 -.286E+02 0.290E+00   -.304E+02 0.291E+02 -.176E+00   -.113E+01 -.509E+00 -.112E+00   -.282E-04 0.151E-03 0.136E-03
   0.255E+02 -.248E+02 -.777E+00   -.249E+02 0.255E+02 -.201E-01   -.559E+00 -.698E+00 0.789E+00   0.441E-03 0.137E-02 -.269E-03
   0.327E+02 -.285E+02 0.427E+01   -.316E+02 0.289E+02 -.364E+01   -.112E+01 -.409E+00 -.626E+00   -.739E-04 0.147E-03 0.534E-03
   -.310E+02 0.278E+02 -.347E+00   0.297E+02 -.283E+02 0.209E+00   0.123E+01 0.550E+00 0.137E+00   0.101E-03 0.129E-03 0.929E-03
   -.176E+02 0.177E+02 -.158E+02   0.173E+02 -.179E+02 0.140E+02   0.276E+00 0.207E+00 0.174E+01   0.108E-02 0.921E-03 -.165E-02
   -.307E+02 0.295E+02 0.301E+01   0.296E+02 -.300E+02 -.261E+01   0.116E+01 0.513E+00 -.393E+00   -.432E-04 0.346E-04 -.278E-03
   0.784E+00 0.921E+00 -.776E+02   -.867E+00 -.113E+01 0.854E+02   0.840E-01 0.213E+00 -.783E+01   -.489E-05 -.360E-04 -.200E-04
   -.111E+02 -.182E+02 -.346E+02   0.131E+02 0.231E+02 0.379E+02   -.198E+01 -.488E+01 -.336E+01   -.138E-03 -.428E-03 -.452E-03
   -.292E+00 -.301E+00 -.755E+02   0.338E+00 0.351E+00 0.833E+02   -.461E-01 -.497E-01 -.785E+01   0.906E-07 0.622E-05 -.813E-04
   0.904E-02 0.359E+00 -.751E+02   -.872E-02 -.390E+00 0.829E+02   0.195E-03 0.327E-01 -.786E+01   0.427E-05 0.782E-05 0.114E-03
   -.151E+01 -.686E+01 0.555E+02   0.177E+01 0.776E+01 -.625E+02   -.268E+00 -.922E+00 0.702E+01   -.146E-03 -.373E-03 0.199E-03
   -.634E+00 -.242E+00 -.713E+02   0.708E+00 0.303E+00 0.792E+02   -.738E-01 -.600E-01 -.787E+01   -.639E-05 -.816E-05 0.885E-04
   0.196E+02 0.411E+02 -.387E+02   -.223E+02 -.472E+02 0.428E+02   0.267E+01 0.603E+01 -.408E+01   -.228E-03 -.522E-03 0.367E-03
 -----------------------------------------------------------------------------------------------
   -.970E+00 -.202E+01 -.989E+02   0.249E-13 0.249E-12 -.917E-12   0.971E+00 0.201E+01 0.989E+02   0.386E-02 0.992E-02 0.768E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84474      0.68029      0.43228        -0.000270      0.000340     -0.000609
      2.72926      0.59710      7.40441        -0.004014     -0.002248      0.003530
      2.89740      0.69447     14.24472        -0.002192     -0.000290     -0.000957
      1.86843      7.53784      6.39275         0.001854      0.001774      0.001494
      1.99998      7.58052     13.29159         0.000565      0.000276      0.000467
      1.87104      7.54840     20.21916        -0.001049      0.000053     -0.000200
      7.54713      2.10818      0.43643         0.001380      0.000105      0.000004
      7.61370      2.08459      7.37772         0.005403      0.001479      0.006768
      7.48756      2.11407     14.26636         0.001497     -0.003299     -0.002071
     -2.65889      6.11748      6.37044         0.001436      0.003540      0.003270
     -2.84850      6.21954     13.26384        -0.000784      0.000692     -0.000483
     -2.70449      6.13007     20.21317         0.000968      0.000794      0.000168
      3.94355      5.46943      0.43968         0.000021      0.001657     -0.000321
      3.96881      5.54888      7.38496         0.000472      0.001272      0.001781
      3.95499      5.46482     14.28311         0.000803      0.005155     -0.000515
      0.82373      2.87364      6.41463        -0.000178      0.000994      0.003038
      0.77632      2.44779     13.09000        -0.000735     -0.007785     -0.006233
      0.82358      2.83999     20.20142         0.000388     -0.000062     -0.002197
      1.94146      7.59231      3.89386        -0.000064      0.000941      0.000639
      2.00179      7.56650     10.79967        -0.008405     -0.005499     -0.002819
      1.94481      7.58531     17.72055         0.002037     -0.000294     -0.001420
      2.90396      0.72177      2.93405         0.000515      0.000448      0.000755
      2.96515      0.74730      9.88635        -0.000698     -0.000239      0.000528
      2.87884      0.72145     16.75049        -0.000136      0.000662     -0.000950
     -2.74933      6.14431      3.87454         0.002763      0.001077     -0.000718
     -2.75722      6.13994     10.78014         0.008831     -0.002446     -0.003875
     -2.75009      6.13840     17.71082        -0.000023      0.001865     -0.002036
      7.46697      2.14778      2.93672         0.000491      0.000767      0.001213
      7.36783      2.22226      9.85647         0.000844      0.002207      0.000858
      7.48102      2.18018     16.76424        -0.000404      0.001001      0.000302
      0.82678      2.76754      3.90910         0.000096      0.000364      0.001799
      0.85337      2.98986     10.66711         0.000868      0.005686     -0.007065
      0.82576      2.82667     17.69637        -0.001616     -0.000092     -0.003576
      3.95264      5.38303      2.94083         0.000216      0.000851      0.000648
      3.94251      5.42951      9.88794         0.001730      0.008602      0.001631
      3.94131      5.32858     16.77983        -0.000067     -0.003162      0.000528
     -0.84204      4.01901      1.68405         0.003986      0.003136      0.000704
     -0.89320      4.07044      8.60019         0.003682      0.006168      0.001935
     -0.82338      4.00582     15.45099         0.004057      0.001214     -0.000312
      5.61921      4.25554      5.13594         0.004655      0.004569     -0.000236
      5.69278      4.17768     12.04922         0.001682      0.004047     -0.001326
      5.62501      4.24176     18.96943         0.003210      0.002993      0.000387
      1.70907      5.51822      1.69025        -0.004253      0.002498      0.001066
      1.71885      5.55634      8.60752        -0.002257      0.003420     -0.001120
      1.71220      5.54654     15.51805        -0.002672      0.003067      0.001493
      3.05890      2.72336      5.15422        -0.002866      0.001003      0.000869
      3.06547      2.69176     11.99575        -0.002617      0.002794     -0.000352
      3.06348      2.74342     18.94867        -0.004611      0.002076     -0.000457
     -0.85919      6.98967      1.68181         0.001621     -0.002944      0.000422
     -0.84932      6.98057      8.63722         0.000905     -0.002523      0.000407
     -0.86560      6.99388     15.51528        -0.000678     -0.002376      0.001187
      5.64915      1.28334      5.14879         0.001360     -0.000797      0.000990
      5.65814      1.25406     12.03776         0.000431     -0.003093     -0.000295
      5.63937      1.27950     18.95544         0.000825     -0.002762      0.000105
      5.02758      1.02885      1.64323         0.000969      0.000440     -0.000118
      4.99432      1.03577      8.47090        -0.005700     -0.000112     -0.001648
      5.04011      1.02944     15.50239        -0.001458     -0.000694     -0.000563
     -0.25046      7.24674      5.09827         0.001027      0.001076      0.002091
     -0.14861      7.18922     12.04530        -0.006423     -0.000446      0.006165
     -0.24685      7.23884     18.91425        -0.000535     -0.000518     -0.000609
      6.14954      3.83227      1.63409         0.001616      0.000615     -0.000146
      6.11994      3.84247      8.45136         0.004489     -0.001527     -0.000817
      6.15218      3.86705     15.46054         0.001254      0.000496     -0.001772
     -1.36820      4.41186      5.08656         0.002206      0.000208      0.001251
     -1.35051      4.53786     12.11815         0.002412     -0.004132      0.005075
     -1.36913      4.43141     18.94041         0.001537      0.000180      0.000107
      3.15218      3.39806      1.64084        -0.000398      0.000910      0.000210
      3.16240      3.44121      8.54215         0.000700      0.007935      0.001940
      3.10226      3.39175     15.41896        -0.001914      0.001421     -0.003829
      1.62236      4.84993      5.10078         0.000133      0.000162      0.000465
      1.60509      4.75344     12.27259        -0.001241      0.003132      0.005979
      1.61555      4.86238     18.94348        -0.000948      0.000263      0.000508
      4.77643      8.26599      1.91260         0.000384      0.000769      0.001011
      4.73285      8.21939      9.09589         0.001690      0.006609      0.007242
      4.76681      8.26521     15.85618        -0.000369      0.000048      0.002546
      4.77750      8.25483      5.36727         0.001328      0.001259     -0.002344
      0.08054      0.24302     11.85826        -0.006747     -0.014360     -0.009092
      4.77655      8.26442     19.16321         0.000007      0.000097      0.001160
      1.19332      2.06479      1.66222         0.000626      0.000558      0.000275
      1.18422      2.03730      8.56103        -0.000005      0.000683      0.001367
      1.17104      2.02134     15.52032        -0.000536     -0.000598     -0.002135
      3.57569      6.19330      5.10182         0.000754      0.001054     -0.000321
      3.55968      6.12405     12.12129         0.000147      0.002944      0.001086
      3.57399      6.19039     18.96650         0.000379     -0.000288      0.000768
      2.38489      8.26845      1.66244         0.000340      0.001329      0.000312
      7.10414      0.02294      8.53411        -0.003388      0.002015      0.002874
      7.18769      0.01052     15.54510        -0.000610      0.000217      0.000878
     -2.38830      8.26557      5.09180         0.000868      0.001631     -0.000808
     -2.16519      8.24472     12.04899        -0.004466      0.000458      0.000918
     -2.37762      8.26801     18.95983         0.000140      0.001245      0.000426
      5.96881      6.19471      1.65763        -0.000157      0.000502      0.000190
     -3.45587      6.18574      8.51154         0.007923     -0.001971      0.000526
      5.94191      6.22339     15.53673        -0.000075      0.000047      0.000499
      8.35644      2.05196      5.09570        -0.000347      0.000419      0.000158
      7.97639      2.27471     12.04708         0.002355     -0.004318      0.001694
      8.35349      2.07019     18.96246        -0.000558      0.000134      0.000444
      0.01204      5.51435      6.83505         0.001991      0.000745     -0.000101
      0.00973      5.57964     13.85226        -0.000387      0.000554      0.001729
      0.00203      5.52011     20.69395         0.000308      0.001046      0.000596
      4.75643      2.78235      6.78635        -0.000134      0.003663     -0.000682
      4.74262      2.73378     13.78804        -0.000363      0.000119     -0.001414
      4.77176      2.74860     20.66574         0.000087      0.000625      0.000193
      4.77859      2.75267      3.38199         0.000859      0.001058     -0.000230
      4.75573      2.74640     10.25342         0.000610     -0.000045      0.001167
      4.77529      2.78146     17.25669        -0.000304      0.001135      0.000147
     -0.00379      5.51261      3.36937         0.000264      0.001343      0.000491
      0.04859      5.44255     10.30206         0.000918      0.002213      0.003202
     -0.00298      5.49315     17.24322         0.000007     -0.000201      0.000921
      3.67482      0.24747      1.67227         0.000910      0.006354      0.000977
      3.65965      0.23263      8.59259        -0.000360      0.009305     -0.000903
      3.68482      0.25509     15.51579        -0.000009      0.004567      0.003868
      1.10482      8.02272      5.12748         0.001402      0.006963      0.002179
      1.18602      8.00273     12.04219        -0.008610      0.006999      0.003289
      1.10568      8.02076     18.95529        -0.000812      0.005895      0.004404
      7.50105      3.04879      1.67202        -0.003623     -0.000671      0.000634
      7.47617      3.07702      8.56023        -0.006255     -0.004102     -0.001877
      7.49092      3.06807     15.49829        -0.003897     -0.000908      0.003251
     -2.71024      5.20822      5.11024        -0.003409     -0.004496     -0.003315
     -2.74223      5.25981     12.05252        -0.001273     -0.008648      0.003199
     -2.72110      5.21458     18.96181        -0.004273     -0.003459      0.004383
      3.15445      4.96018      1.67737         0.005750     -0.000987      0.001857
      3.16672      5.00460      8.59544         0.005751      0.000786     -0.008361
      3.14167      4.95057     15.50863         0.001491     -0.000479      0.003677
      1.61353      3.28777      5.14039         0.005761      0.001585      0.000430
      1.60862      3.21878     11.99918         0.011373     -0.002487     -0.001579
      1.61660      3.29951     18.95118         0.006770     -0.001112      0.005135
      4.76711      8.22824      6.34473         0.000897      0.000283     -0.000635
      0.40761      1.06974     12.37300        -0.003421     -0.012279     -0.020204
     -4.76956      8.27076     20.14206         0.000220      0.000581     -0.001006
      4.77653      8.26187      2.89086         0.000483      0.000921      0.000771
      0.12991      0.40067     10.86164        -0.010494     -0.025277     -0.021838
     -4.77569      8.27316     16.83578         0.000375      0.000962     -0.000014
      4.39630      7.45416      9.61039        -0.015018     -0.042122     -0.007150
 -----------------------------------------------------------------------------------
    total drift:                                0.004762     -0.001204     -0.005888


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69570773 eV

  energy  without entropy=     -941.69570773  energy(sigma->0) =     -941.69570773
 
 d Force = 0.1566283E-02[ 0.150E-02, 0.163E-02]  d Energy = 0.1578053E-02-0.118E-04
 d Force = 0.2089954E+00[ 0.208E+00, 0.210E+00]  d Ewald  = 0.2090194E+00-0.240E-04


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.51797     -4.26171     -0.16343
     -4.26171    -51.33132      0.12866
     -0.16343      0.12866    -49.78771
  FORCES: max atom, RMS     0.045287    0.007295
  FORCE total and by dimension    0.084126    0.042122
  Stress total and by dimension   86.626352   51.331320
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.341E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2073
 eigenvalue spectrum of G is  0.0736  2.3410


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


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

 real space projection operators:
  total allocation   :      61449.48 KBytes
  max/ min on nodes  :       5758.21       4789.19

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.92: real time   12.03


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) : 0.4124631E-02  (-0.1271977E+00)
 number of electron     864.0000039 magnetization 
 augmentation part      122.8837934 magnetization 

 Broyden mixing:
  rms(total) = 0.21992E-01    rms(broyden)= 0.21838E-01
  rms(prec ) = 0.22460E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.87014552
  -Hartree energ DENC   =    -17322.70466303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95717021
  PAW double counting   =    101785.14096276  -101781.67098256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61232521
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69158287 eV

  energy without entropy =     -941.69158287  energy(sigma->0) =     -941.69158287


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




----------------------------------------- Iteration   17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2617103E-02  (-0.2928973E-02)
 number of electron     864.0000039 magnetization 
 augmentation part      122.8840785 magnetization 

 Broyden mixing:
  rms(total) = 0.11533E-01    rms(broyden)= 0.11496E-01
  rms(prec ) = 0.12035E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9580
  0.9580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.87014552
  -Hartree energ DENC   =    -17322.61912441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95088780
  PAW double counting   =    101784.12994298  -101780.66042101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.69374030
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69419998 eV

  energy without entropy =     -941.69419998  energy(sigma->0) =     -941.69419998


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




----------------------------------------- Iteration   17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4973
 total energy-change (2. order) : 0.2213936E-03  (-0.8292765E-04)
 number of electron     864.0000039 magnetization 
 augmentation part      122.8837070 magnetization 

 Broyden mixing:
  rms(total) = 0.71909E-02    rms(broyden)= 0.71863E-02
  rms(prec ) = 0.75177E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6492
  1.0243  2.2740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.87014552
  -Hartree energ DENC   =    -17322.67640254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95419769
  PAW double counting   =    101783.62802609  -101780.15689324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64116154
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69397858 eV

  energy without entropy =     -941.69397858  energy(sigma->0) =     -941.69397858


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




----------------------------------------- Iteration   17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4156
 total energy-change (2. order) : 0.3801362E-04  (-0.6715534E-04)
 number of electron     864.0000039 magnetization 
 augmentation part      122.8830888 magnetization 

 Broyden mixing:
  rms(total) = 0.21651E-02    rms(broyden)= 0.21618E-02
  rms(prec ) = 0.23025E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4040
  2.2560  0.9780  0.9780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.87014552
  -Hartree energ DENC   =    -17322.73436917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95700272
  PAW double counting   =    101782.84454855  -101779.36898012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.59039751
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69394057 eV

  energy without entropy =     -941.69394057  energy(sigma->0) =     -941.69394057


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




----------------------------------------- Iteration   17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.02: real time    1.02
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5720
 total energy-change (2. order) : 0.1791117E-04  (-0.3641981E-05)
 number of electron     864.0000039 magnetization 
 augmentation part      122.8831623 magnetization 

 Broyden mixing:
  rms(total) = 0.87821E-03    rms(broyden)= 0.87775E-03
  rms(prec ) = 0.93171E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3940
  2.3130  1.1711  1.1711  0.9208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.87014552
  -Hartree energ DENC   =    -17322.71276879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95539542
  PAW double counting   =    101782.67263071  -101779.19617454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61126042
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69392266 eV

  energy without entropy =     -941.69392266  energy(sigma->0) =     -941.69392266


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




----------------------------------------- Iteration   17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.97: real time    0.97
    ORTHCH:  cpu time    0.13: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) : 0.1431617E-06  (-0.1560172E-05)
 number of electron     864.0000039 magnetization 
 augmentation part      122.8832983 magnetization 

 Broyden mixing:
  rms(total) = 0.41237E-03    rms(broyden)= 0.41190E-03
  rms(prec ) = 0.43970E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4809
  2.5132  1.0301  1.0669  1.3972  1.3972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.87014552
  -Hartree energ DENC   =    -17322.70485094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95472615
  PAW double counting   =    101782.48753922  -101779.01025693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61933497
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69392251 eV

  energy without entropy =     -941.69392251  energy(sigma->0) =     -941.69392251


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




----------------------------------------- Iteration   17(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.19

 eigenvalue-minimisations  :  4466
 total energy-change (2. order) :-0.3988825E-06  (-0.6839212E-06)
 number of electron     864.0000039 magnetization 
 augmentation part      122.8832983 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.87014552
  -Hartree energ DENC   =    -17322.71404899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95529029
  PAW double counting   =    101782.48781145  -101779.01025126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61097936
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69392291 eV

  energy without entropy =     -941.69392291  energy(sigma->0) =     -941.69392291


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




 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 -71.2485       2 -71.6221       3 -71.5856       4 -71.3752       5 -71.7999
       6 -71.2425       7 -71.2387       8 -71.6139       9 -71.6138      10 -71.4080
      11 -71.7570      12 -71.2561      13 -71.2508      14 -71.5198      15 -71.5954
      16 -71.3734      17 -72.1003      18 -71.2426      19 -71.3319      20 -71.8089
      21 -71.3079      22 -71.2338      23 -71.6422      24 -71.4558      25 -71.3424
      26 -71.7291      27 -71.3179      28 -71.2263      29 -71.7009      30 -71.4362
      31 -71.3327      32 -71.7637      33 -71.3239      34 -71.2355      35 -71.7053
      36 -71.4529      37 -71.4643      38 -71.8104      39 -71.7822      40 -71.6072
      41 -72.0532      42 -71.5197      43 -71.4691      44 -71.7544      45 -71.7479
      46 -71.6130      47 -71.9842      48 -71.5174      49 -71.4674      50 -71.8091
      51 -71.7772      52 -71.5867      53 -72.1184      54 -71.5044      55 -71.4446
      56 -71.8568      57 -71.7145      58 -71.5592      59 -72.1334      60 -71.4883
      61 -71.4408      62 -71.8163      63 -71.7005      64 -71.5554      65 -72.0654
      66 -71.4983      67 -71.4494      68 -71.7715      69 -71.7399      70 -71.5714
      71 -72.0636      72 -71.4938      73 -70.9211      74 -71.4957      75 -71.0933
      76 -71.0766      77 -73.5019      78 -70.9750      79 -44.3435      80 -44.8984
      81 -44.6893      82 -44.4495      83 -45.2657      84 -44.3774      85 -44.3157
      86 -44.7386      87 -44.5276      88 -44.4594      89 -44.9509      90 -44.3799
      91 -44.3176      92 -44.8071      93 -44.5363      94 -44.4442      95 -45.0847
      96 -44.3693      97 -44.8630      98 -44.9171      99 -44.6440     100 -44.7166
     101 -45.0366     102 -44.5681     103 -44.7082     104 -45.0861     105 -44.8072
     106 -44.6117     107 -45.0420     108 -44.7283     109 -86.2833     110 -86.6620
     111 -86.5592     112 -86.3967     113 -86.8860     114 -86.3222     115 -86.2795
     116 -86.6601     117 -86.5648     118 -86.4122     119 -86.8250     120 -86.3324
     121 -86.2863     122 -86.6319     123 -86.5665     124 -86.4102     125 -86.9171
     126 -86.3312     127 -35.8279     128 -36.6313     129 -35.6920     130 -35.6499
     131 -36.6107     132 -35.7224     133 -36.2878
 
 
 
 E-fermi :   2.2606     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3801      2.00000
      2     -36.2294      2.00000
      3     -36.1966      2.00000
      4     -36.1571      2.00000
      5     -36.1520      2.00000
      6     -36.0912      2.00000
      7     -36.0494      2.00000
      8     -36.0125      2.00000
      9     -35.9711      2.00000
     10     -35.9309      2.00000
     11     -35.9172      2.00000
     12     -35.8661      2.00000
     13     -35.8489      2.00000
     14     -35.8464      2.00000
     15     -35.8159      2.00000
     16     -35.8091      2.00000
     17     -35.7576      2.00000
     18     -35.7288      2.00000
     19     -35.6874      2.00000
     20     -35.6625      2.00000
     21     -35.6541      2.00000
     22     -35.5833      2.00000
     23     -35.5737      2.00000
     24     -35.5683      2.00000
     25     -35.5048      2.00000
     26     -35.5017      2.00000
     27     -35.4940      2.00000
     28     -35.4663      2.00000
     29     -35.4430      2.00000
     30     -35.4401      2.00000
     31     -18.6319      2.00000
     32     -18.5878      2.00000
     33     -18.5501      2.00000
     34     -18.3998      2.00000
     35     -18.3557      2.00000
     36     -18.3022      2.00000
     37     -18.2753      2.00000
     38     -18.2542      2.00000
     39     -18.2371      2.00000
     40     -18.1940      2.00000
     41     -18.1308      2.00000
     42     -18.0810      2.00000
     43     -18.0703      2.00000
     44     -18.0687      2.00000
     45     -18.0130      2.00000
     46     -18.0059      2.00000
     47     -17.9789      2.00000
     48     -17.8972      2.00000
     49     -17.8947      2.00000
     50     -17.6751      2.00000
     51     -17.5708      2.00000
     52     -17.5217      2.00000
     53     -17.5181      2.00000
     54     -17.4732      2.00000
     55     -17.4335      2.00000
     56     -17.4158      2.00000
     57     -17.3929      2.00000
     58     -17.3566      2.00000
     59     -17.3421      2.00000
     60     -17.3208      2.00000
     61     -17.3005      2.00000
     62     -17.2884      2.00000
     63     -17.2845      2.00000
     64     -17.2602      2.00000
     65     -17.2405      2.00000
     66     -17.2281      2.00000
     67     -17.1964      2.00000
     68     -17.1783      2.00000
     69     -17.1686      2.00000
     70     -17.1586      2.00000
     71     -17.1519      2.00000
     72     -17.1415      2.00000
     73     -17.1325      2.00000
     74     -17.1289      2.00000
     75     -17.1055      2.00000
     76     -17.0968      2.00000
     77     -17.0884      2.00000
     78     -17.0743      2.00000
     79     -17.0588      2.00000
     80     -17.0546      2.00000
     81     -17.0504      2.00000
     82     -17.0350      2.00000
     83     -17.0228      2.00000
     84     -17.0058      2.00000
     85     -16.9992      2.00000
     86     -16.9877      2.00000
     87     -16.9811      2.00000
     88     -16.9701      2.00000
     89     -16.9621      2.00000
     90     -16.9590      2.00000
     91     -16.9520      2.00000
     92     -16.9467      2.00000
     93     -16.9407      2.00000
     94     -16.9235      2.00000
     95     -16.9058      2.00000
     96     -16.8996      2.00000
     97     -16.8810      2.00000
     98     -16.8749      2.00000
     99     -16.8698      2.00000
    100     -16.8577      2.00000
    101     -16.8421      2.00000
    102     -16.8395      2.00000
    103     -16.8260      2.00000
    104     -16.8239      2.00000
    105     -16.8154      2.00000
    106     -16.8068      2.00000
    107     -16.7960      2.00000
    108     -16.7846      2.00000
    109     -16.7783      2.00000
    110     -16.7576      2.00000
    111     -16.7491      2.00000
    112     -16.7382      2.00000
    113     -16.7140      2.00000
    114     -16.7111      2.00000
    115     -16.7082      2.00000
    116     -16.7046      2.00000
    117     -16.6904      2.00000
    118     -16.6882      2.00000
    119     -16.6733      2.00000
    120     -16.6614      2.00000
    121     -16.6466      2.00000
    122     -16.6338      2.00000
    123     -16.6087      2.00000
    124     -16.6054      2.00000
    125     -16.6016      2.00000
    126     -16.5870      2.00000
    127     -16.5762      2.00000
    128     -16.5730      2.00000
    129     -16.5543      2.00000
    130     -16.5529      2.00000
    131     -16.5403      2.00000
    132     -16.4961      2.00000
    133     -16.4945      2.00000
    134     -16.4651      2.00000
    135     -16.4309      2.00000
    136     -16.4300      2.00000
    137     -16.4111      2.00000
    138     -16.3625      2.00000
    139     -16.3549      2.00000
    140     -15.7587      2.00000
    141     -15.6933      2.00000
    142     -15.6817      2.00000
    143     -15.6539      2.00000
    144     -15.5639      2.00000
    145     -15.5136      2.00000
    146     -15.4665      2.00000
    147     -15.4620      2.00000
    148     -15.4460      2.00000
    149     -15.4344      2.00000
    150     -15.4018      2.00000
    151     -15.3798      2.00000
    152     -15.3539      2.00000
    153     -15.3479      2.00000
    154     -15.3441      2.00000
    155     -15.3287      2.00000
    156     -15.3254      2.00000
    157     -15.2907      2.00000
    158     -15.2649      2.00000
    159     -15.2620      2.00000
    160     -15.2320      2.00000
    161     -15.2062      2.00000
    162     -15.1934      2.00000
    163     -15.1877      2.00000
    164     -15.1812      2.00000
    165     -15.1799      2.00000
    166     -15.1661      2.00000
    167     -15.1458      2.00000
    168     -15.1354      2.00000
    169     -15.1284      2.00000
    170     -15.1205      2.00000
    171     -15.1019      2.00000
    172     -15.0978      2.00000
    173     -15.0747      2.00000
    174     -15.0701      2.00000
    175     -15.0690      2.00000
    176     -15.0156      2.00000
    177     -15.0018      2.00000
    178     -15.0001      2.00000
    179     -14.9786      2.00000
    180     -14.9720      2.00000
    181     -14.9692      2.00000
    182     -14.9413      2.00000
    183     -14.9381      2.00000
    184     -14.9337      2.00000
    185     -14.9297      2.00000
    186     -14.9029      2.00000
    187     -14.8753      2.00000
    188     -14.8699      2.00000
    189     -14.8418      2.00000
    190     -14.8385      2.00000
    191     -14.8364      2.00000
    192     -14.7742      2.00000
    193     -14.7698      2.00000
    194     -14.7553      2.00000
    195     -14.6604      2.00000
    196     -14.6320      2.00000
    197     -14.5382      2.00000
    198     -14.4690      2.00000
    199      -6.2487      2.00000
    200      -5.4945      2.00000
    201      -5.2213      2.00000
    202      -5.1769      2.00000
    203      -5.1756      2.00000
    204      -5.1079      2.00000
    205      -5.0079      2.00000
    206      -4.9875      2.00000
    207      -4.9544      2.00000
    208      -4.9113      2.00000
    209      -4.9029      2.00000
    210      -4.8253      2.00000
    211      -4.7696      2.00000
    212      -4.7574      2.00000
    213      -4.6790      2.00000
    214      -4.6720      2.00000
    215      -4.6558      2.00000
    216      -4.6026      2.00000
    217      -4.6009      2.00000
    218      -3.3776      2.00000
    219      -3.3197      2.00000
    220      -3.3050      2.00000
    221      -3.2113      2.00000
    222      -3.1565      2.00000
    223      -3.0994      2.00000
    224      -3.0818      2.00000
    225      -3.0646      2.00000
    226      -3.0545      2.00000
    227      -2.9815      2.00000
    228      -2.9657      2.00000
    229      -2.9623      2.00000
    230      -2.9306      2.00000
    231      -2.9171      2.00000
    232      -2.9072      2.00000
    233      -2.8714      2.00000
    234      -2.8580      2.00000
    235      -2.8538      2.00000
    236      -2.8314      2.00000
    237      -2.8188      2.00000
    238      -2.7985      2.00000
    239      -2.7856      2.00000
    240      -2.7727      2.00000
    241      -2.7634      2.00000
    242      -2.7462      2.00000
    243      -2.7292      2.00000
    244      -2.7077      2.00000
    245      -2.6773      2.00000
    246      -2.6624      2.00000
    247      -2.6419      2.00000
    248      -2.6398      2.00000
    249      -2.6288      2.00000
    250      -2.6109      2.00000
    251      -2.6033      2.00000
    252      -2.5881      2.00000
    253      -2.5498      2.00000
    254      -2.5364      2.00000
    255      -2.5216      2.00000
    256      -2.5121      2.00000
    257      -2.4974      2.00000
    258      -2.4809      2.00000
    259      -2.4603      2.00000
    260      -2.4545      2.00000
    261      -2.3970      2.00000
    262      -2.3853      2.00000
    263      -2.3786      2.00000
    264      -2.3572      2.00000
    265      -2.3526      2.00000
    266      -2.3382      2.00000
    267      -2.3081      2.00000
    268      -2.2959      2.00000
    269      -2.2889      2.00000
    270      -2.2069      2.00000
    271      -2.2030      2.00000
    272      -2.1982      2.00000
    273      -2.1781      2.00000
    274      -2.1741      2.00000
    275      -2.1679      2.00000
    276      -1.9474      2.00000
    277      -1.6414      2.00000
    278      -1.3348      2.00000
    279      -1.2938      2.00000
    280      -1.2518      2.00000
    281      -1.0800      2.00000
    282      -1.0654      2.00000
    283      -1.0155      2.00000
    284      -0.9724      2.00000
    285      -0.9215      2.00000
    286      -0.9116      2.00000
    287      -0.8813      2.00000
    288      -0.8658      2.00000
    289      -0.8496      2.00000
    290      -0.8260      2.00000
    291      -0.7577      2.00000
    292      -0.7532      2.00000
    293      -0.7179      2.00000
    294      -0.7130      2.00000
    295      -0.6843      2.00000
    296      -0.6544      2.00000
    297      -0.6398      2.00000
    298      -0.6248      2.00000
    299      -0.6078      2.00000
    300      -0.5896      2.00000
    301      -0.5758      2.00000
    302      -0.5631      2.00000
    303      -0.5538      2.00000
    304      -0.5364      2.00000
    305      -0.5182      2.00000
    306      -0.4992      2.00000
    307      -0.4507      2.00000
    308      -0.4364      2.00000
    309      -0.4146      2.00000
    310      -0.4106      2.00000
    311      -0.4047      2.00000
    312      -0.3922      2.00000
    313      -0.3856      2.00000
    314      -0.3787      2.00000
    315      -0.3707      2.00000
    316      -0.3570      2.00000
    317      -0.3168      2.00000
    318      -0.3097      2.00000
    319      -0.2937      2.00000
    320      -0.2845      2.00000
    321      -0.2649      2.00000
    322      -0.2583      2.00000
    323      -0.2333      2.00000
    324      -0.2293      2.00000
    325      -0.1919      2.00000
    326      -0.1837      2.00000
    327      -0.1341      2.00000
    328      -0.1296      2.00000
    329      -0.1199      2.00000
    330      -0.1132      2.00000
    331      -0.1021      2.00000
    332      -0.0975      2.00000
    333      -0.0783      2.00000
    334      -0.0679      2.00000
    335      -0.0359      2.00000
    336      -0.0086      2.00000
    337      -0.0015      2.00000
    338       0.0173      2.00000
    339       0.0648      2.00000
    340       0.0753      2.00000
    341       0.0978      2.00000
    342       0.1450      2.00000
    343       0.1505      2.00000
    344       0.1564      2.00000
    345       0.1754      2.00000
    346       0.2076      2.00000
    347       0.2209      2.00000
    348       0.2260      2.00000
    349       0.2600      2.00000
    350       0.2649      2.00000
    351       0.2698      2.00000
    352       0.2763      2.00000
    353       0.2837      2.00000
    354       0.3079      2.00000
    355       0.3612      2.00000
    356       0.3673      2.00000
    357       0.3786      2.00000
    358       0.3898      2.00000
    359       0.4001      2.00000
    360       0.4311      2.00000
    361       0.4377      2.00000
    362       0.4437      2.00000
    363       0.5075      2.00000
    364       0.5112      2.00000
    365       0.5573      2.00000
    366       0.6349      2.00000
    367       0.6377      2.00000
    368       0.7401      2.00000
    369       0.7673      2.00000
    370       0.7959      2.00000
    371       0.8726      2.00000
    372       0.8949      2.00000
    373       0.9192      2.00000
    374       0.9777      2.00000
    375       0.9921      2.00000
    376       1.0026      2.00000
    377       1.0208      2.00000
    378       1.0302      2.00000
    379       1.0593      2.00000
    380       1.0637      2.00000
    381       1.0890      2.00000
    382       1.1055      2.00000
    383       1.1304      2.00000
    384       1.1538      2.00000
    385       1.1654      2.00000
    386       1.1718      2.00000
    387       1.1926      2.00000
    388       1.2000      2.00000
    389       1.2125      2.00000
    390       1.2304      2.00000
    391       1.2535      2.00000
    392       1.2728      2.00000
    393       1.2831      2.00000
    394       1.2958      2.00000
    395       1.3091      2.00000
    396       1.3177      2.00000
    397       1.3387      2.00000
    398       1.3593      2.00000
    399       1.3985      2.00000
    400       1.4175      2.00000
    401       1.4270      2.00000
    402       1.4436      2.00000
    403       1.4483      2.00000
    404       1.4673      2.00000
    405       1.4728      2.00000
    406       1.4759      2.00000
    407       1.4978      2.00000
    408       1.5119      2.00000
    409       1.5229      2.00000
    410       1.5593      2.00000
    411       1.5674      2.00000
    412       1.5747      2.00000
    413       1.6002      2.00000
    414       1.6099      2.00000
    415       1.6306      2.00000
    416       1.6409      2.00000
    417       1.6579      2.00000
    418       1.6876      2.00000
    419       1.7036      2.00000
    420       1.7262      2.00000
    421       1.7309      2.00000
    422       1.7615      2.00000
    423       1.7660      2.00000
    424       1.8211      2.00000
    425       1.8274      2.00000
    426       1.8488      2.00000
    427       1.9003      2.00000
    428       1.9012      2.00000
    429       1.9233      2.00000
    430       1.9764      2.00000
    431       1.9817      2.00000
    432       1.9955      2.00000
    433       7.0158      0.00000
    434       7.6783      0.00000
    435       7.7307      0.00000
    436       8.1132      0.00000
    437       8.1599      0.00000
    438       8.2579      0.00000
    439       8.3648      0.00000
    440       8.4177      0.00000
    441       8.4443      0.00000
    442       8.4883      0.00000
    443       8.5121      0.00000
    444       8.5338      0.00000
    445       8.5696      0.00000
    446       8.5890      0.00000
    447       8.6072      0.00000
    448       8.6331      0.00000
    449       8.7000      0.00000
    450       8.7032      0.00000
    451       8.7361      0.00000
    452       8.7533      0.00000
    453       8.7690      0.00000
    454       8.7969      0.00000
    455       8.8355      0.00000
    456       8.8498      0.00000
    457       8.8794      0.00000
    458       8.8915      0.00000
    459       8.9149      0.00000
    460       8.9286      0.00000
    461       8.9335      0.00000
    462       8.9385      0.00000
    463       8.9636      0.00000
    464       8.9722      0.00000
    465       8.9875      0.00000
    466       8.9951      0.00000
    467       9.0309      0.00000
    468       9.0530      0.00000
    469       9.0761      0.00000
    470       9.1073      0.00000
    471       9.1339      0.00000
    472       9.1801      0.00000
    473       9.1898      0.00000
    474       9.2107      0.00000
    475       9.2192      0.00000
    476       9.2326      0.00000
    477       9.2344      0.00000
    478       9.2622      0.00000
    479       9.2683      0.00000
    480       9.2921      0.00000
    481       9.2974      0.00000
    482       9.3013      0.00000
    483       9.3135      0.00000
    484       9.3268      0.00000
    485       9.3550      0.00000
    486       9.3844      0.00000
    487       9.3923      0.00000
    488       9.4129      0.00000
    489       9.4341      0.00000
    490       9.4438      0.00000
    491       9.4625      0.00000
    492       9.4679      0.00000
    493       9.4803      0.00000
    494       9.4880      0.00000
    495       9.5050      0.00000
    496       9.5182      0.00000
    497       9.5268      0.00000
    498       9.5529      0.00000
    499       9.5616      0.00000
    500       9.5927      0.00000
    501       9.6092      0.00000
    502       9.6178      0.00000
    503       9.6269      0.00000
    504       9.6416      0.00000
    505       9.6526      0.00000
    506       9.6657      0.00000
    507       9.6775      0.00000
    508       9.6832      0.00000
    509       9.6868      0.00000
    510       9.7140      0.00000
    511       9.7245      0.00000
    512       9.7346      0.00000
    513       9.7590      0.00000
    514       9.7637      0.00000
    515       9.7820      0.00000
    516       9.7978      0.00000
    517       9.8069      0.00000
    518       9.8130      0.00000
    519       9.8288      0.00000
    520       9.8468      0.00000
    521       9.8573      0.00000
    522       9.8766      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3801      2.00000
      2     -36.2294      2.00000
      3     -36.1966      2.00000
      4     -36.1571      2.00000
      5     -36.1520      2.00000
      6     -36.0912      2.00000
      7     -36.0494      2.00000
      8     -36.0125      2.00000
      9     -35.9711      2.00000
     10     -35.9310      2.00000
     11     -35.9171      2.00000
     12     -35.8661      2.00000
     13     -35.8489      2.00000
     14     -35.8464      2.00000
     15     -35.8159      2.00000
     16     -35.8091      2.00000
     17     -35.7576      2.00000
     18     -35.7288      2.00000
     19     -35.6874      2.00000
     20     -35.6625      2.00000
     21     -35.6541      2.00000
     22     -35.5833      2.00000
     23     -35.5737      2.00000
     24     -35.5683      2.00000
     25     -35.5048      2.00000
     26     -35.5017      2.00000
     27     -35.4940      2.00000
     28     -35.4663      2.00000
     29     -35.4430      2.00000
     30     -35.4401      2.00000
     31     -18.6628      2.00000
     32     -18.6141      2.00000
     33     -18.5072      2.00000
     34     -18.4254      2.00000
     35     -18.3439      2.00000
     36     -18.3298      2.00000
     37     -18.2671      2.00000
     38     -18.2481      2.00000
     39     -18.2068      2.00000
     40     -18.1567      2.00000
     41     -18.1279      2.00000
     42     -18.0857      2.00000
     43     -18.0830      2.00000
     44     -18.0508      2.00000
     45     -18.0245      2.00000
     46     -18.0096      2.00000
     47     -17.9759      2.00000
     48     -17.9194      2.00000
     49     -17.8649      2.00000
     50     -17.6350      2.00000
     51     -17.6026      2.00000
     52     -17.5090      2.00000
     53     -17.4964      2.00000
     54     -17.4688      2.00000
     55     -17.4501      2.00000
     56     -17.4348      2.00000
     57     -17.3832      2.00000
     58     -17.3613      2.00000
     59     -17.3335      2.00000
     60     -17.3165      2.00000
     61     -17.3043      2.00000
     62     -17.2806      2.00000
     63     -17.2674      2.00000
     64     -17.2565      2.00000
     65     -17.2286      2.00000
     66     -17.2206      2.00000
     67     -17.2043      2.00000
     68     -17.2008      2.00000
     69     -17.1799      2.00000
     70     -17.1641      2.00000
     71     -17.1543      2.00000
     72     -17.1395      2.00000
     73     -17.1340      2.00000
     74     -17.1271      2.00000
     75     -17.1151      2.00000
     76     -17.1086      2.00000
     77     -17.0966      2.00000
     78     -17.0777      2.00000
     79     -17.0671      2.00000
     80     -17.0599      2.00000
     81     -17.0540      2.00000
     82     -17.0309      2.00000
     83     -17.0248      2.00000
     84     -17.0200      2.00000
     85     -17.0043      2.00000
     86     -16.9895      2.00000
     87     -16.9817      2.00000
     88     -16.9763      2.00000
     89     -16.9663      2.00000
     90     -16.9621      2.00000
     91     -16.9519      2.00000
     92     -16.9415      2.00000
     93     -16.9370      2.00000
     94     -16.9254      2.00000
     95     -16.9093      2.00000
     96     -16.8994      2.00000
     97     -16.8882      2.00000
     98     -16.8753      2.00000
     99     -16.8590      2.00000
    100     -16.8445      2.00000
    101     -16.8407      2.00000
    102     -16.8358      2.00000
    103     -16.8311      2.00000
    104     -16.8217      2.00000
    105     -16.8198      2.00000
    106     -16.8074      2.00000
    107     -16.7953      2.00000
    108     -16.7764      2.00000
    109     -16.7695      2.00000
    110     -16.7629      2.00000
    111     -16.7494      2.00000
    112     -16.7395      2.00000
    113     -16.7316      2.00000
    114     -16.7224      2.00000
    115     -16.7153      2.00000
    116     -16.7115      2.00000
    117     -16.7016      2.00000
    118     -16.6796      2.00000
    119     -16.6666      2.00000
    120     -16.6536      2.00000
    121     -16.6319      2.00000
    122     -16.6261      2.00000
    123     -16.6086      2.00000
    124     -16.6032      2.00000
    125     -16.5998      2.00000
    126     -16.5860      2.00000
    127     -16.5831      2.00000
    128     -16.5703      2.00000
    129     -16.5585      2.00000
    130     -16.5507      2.00000
    131     -16.5380      2.00000
    132     -16.5101      2.00000
    133     -16.4847      2.00000
    134     -16.4688      2.00000
    135     -16.4426      2.00000
    136     -16.4149      2.00000
    137     -16.3976      2.00000
    138     -16.3765      2.00000
    139     -16.3567      2.00000
    140     -15.7522      2.00000
    141     -15.7085      2.00000
    142     -15.6864      2.00000
    143     -15.6117      2.00000
    144     -15.5524      2.00000
    145     -15.5111      2.00000
    146     -15.4931      2.00000
    147     -15.4813      2.00000
    148     -15.4478      2.00000
    149     -15.4149      2.00000
    150     -15.4070      2.00000
    151     -15.3794      2.00000
    152     -15.3725      2.00000
    153     -15.3598      2.00000
    154     -15.3386      2.00000
    155     -15.3236      2.00000
    156     -15.3101      2.00000
    157     -15.2915      2.00000
    158     -15.2664      2.00000
    159     -15.2543      2.00000
    160     -15.2321      2.00000
    161     -15.2218      2.00000
    162     -15.2089      2.00000
    163     -15.1974      2.00000
    164     -15.1904      2.00000
    165     -15.1795      2.00000
    166     -15.1550      2.00000
    167     -15.1530      2.00000
    168     -15.1452      2.00000
    169     -15.1281      2.00000
    170     -15.1188      2.00000
    171     -15.0938      2.00000
    172     -15.0797      2.00000
    173     -15.0670      2.00000
    174     -15.0621      2.00000
    175     -15.0576      2.00000
    176     -15.0483      2.00000
    177     -15.0227      2.00000
    178     -15.0124      2.00000
    179     -15.0045      2.00000
    180     -14.9785      2.00000
    181     -14.9613      2.00000
    182     -14.9525      2.00000
    183     -14.9372      2.00000
    184     -14.9242      2.00000
    185     -14.9010      2.00000
    186     -14.8962      2.00000
    187     -14.8762      2.00000
    188     -14.8636      2.00000
    189     -14.8439      2.00000
    190     -14.8373      2.00000
    191     -14.8033      2.00000
    192     -14.7834      2.00000
    193     -14.7674      2.00000
    194     -14.7454      2.00000
    195     -14.6464      2.00000
    196     -14.6218      2.00000
    197     -14.5273      2.00000
    198     -14.4731      2.00000
    199      -6.2578      2.00000
    200      -5.3848      2.00000
    201      -5.2859      2.00000
    202      -5.2016      2.00000
    203      -5.1217      2.00000
    204      -5.0524      2.00000
    205      -5.0229      2.00000
    206      -4.9915      2.00000
    207      -4.9522      2.00000
    208      -4.9199      2.00000
    209      -4.9029      2.00000
    210      -4.8196      2.00000
    211      -4.8015      2.00000
    212      -4.7756      2.00000
    213      -4.7131      2.00000
    214      -4.6851      2.00000
    215      -4.6671      2.00000
    216      -4.6133      2.00000
    217      -4.5463      2.00000
    218      -3.5866      2.00000
    219      -3.4219      2.00000
    220      -3.3475      2.00000
    221      -3.2678      2.00000
    222      -3.1558      2.00000
    223      -3.1394      2.00000
    224      -3.1215      2.00000
    225      -3.1081      2.00000
    226      -3.0776      2.00000
    227      -3.0330      2.00000
    228      -3.0110      2.00000
    229      -2.9774      2.00000
    230      -2.9736      2.00000
    231      -2.9517      2.00000
    232      -2.9249      2.00000
    233      -2.9094      2.00000
    234      -2.8772      2.00000
    235      -2.8454      2.00000
    236      -2.8383      2.00000
    237      -2.8111      2.00000
    238      -2.7940      2.00000
    239      -2.7667      2.00000
    240      -2.7580      2.00000
    241      -2.7463      2.00000
    242      -2.7403      2.00000
    243      -2.7188      2.00000
    244      -2.7066      2.00000
    245      -2.6800      2.00000
    246      -2.6737      2.00000
    247      -2.6501      2.00000
    248      -2.6219      2.00000
    249      -2.6077      2.00000
    250      -2.6026      2.00000
    251      -2.5819      2.00000
    252      -2.5640      2.00000
    253      -2.5429      2.00000
    254      -2.5278      2.00000
    255      -2.5129      2.00000
    256      -2.5101      2.00000
    257      -2.4966      2.00000
    258      -2.4575      2.00000
    259      -2.4496      2.00000
    260      -2.4043      2.00000
    261      -2.3906      2.00000
    262      -2.3822      2.00000
    263      -2.3625      2.00000
    264      -2.3383      2.00000
    265      -2.3284      2.00000
    266      -2.2896      2.00000
    267      -2.2675      2.00000
    268      -2.2389      2.00000
    269      -2.2253      2.00000
    270      -2.2203      2.00000
    271      -2.1796      2.00000
    272      -2.1463      2.00000
    273      -2.1264      2.00000
    274      -2.0969      2.00000
    275      -2.0642      2.00000
    276      -1.9475      2.00000
    277      -1.6350      2.00000
    278      -1.3411      2.00000
    279      -1.2004      2.00000
    280      -1.0832      2.00000
    281      -1.0773      2.00000
    282      -1.0117      2.00000
    283      -0.9778      2.00000
    284      -0.9551      2.00000
    285      -0.9250      2.00000
    286      -0.8682      2.00000
    287      -0.8258      2.00000
    288      -0.8154      2.00000
    289      -0.8095      2.00000
    290      -0.7745      2.00000
    291      -0.7701      2.00000
    292      -0.7412      2.00000
    293      -0.7182      2.00000
    294      -0.7142      2.00000
    295      -0.6770      2.00000
    296      -0.6681      2.00000
    297      -0.6582      2.00000
    298      -0.6362      2.00000
    299      -0.6173      2.00000
    300      -0.6048      2.00000
    301      -0.5911      2.00000
    302      -0.5711      2.00000
    303      -0.5533      2.00000
    304      -0.5337      2.00000
    305      -0.5172      2.00000
    306      -0.4878      2.00000
    307      -0.4795      2.00000
    308      -0.4548      2.00000
    309      -0.4469      2.00000
    310      -0.4254      2.00000
    311      -0.3928      2.00000
    312      -0.3924      2.00000
    313      -0.3703      2.00000
    314      -0.3662      2.00000
    315      -0.3555      2.00000
    316      -0.3267      2.00000
    317      -0.3179      2.00000
    318      -0.3126      2.00000
    319      -0.3019      2.00000
    320      -0.2928      2.00000
    321      -0.2637      2.00000
    322      -0.2399      2.00000
    323      -0.2353      2.00000
    324      -0.2280      2.00000
    325      -0.2177      2.00000
    326      -0.2066      2.00000
    327      -0.1805      2.00000
    328      -0.1604      2.00000
    329      -0.1555      2.00000
    330      -0.1322      2.00000
    331      -0.1261      2.00000
    332      -0.1108      2.00000
    333      -0.0762      2.00000
    334      -0.0621      2.00000
    335      -0.0521      2.00000
    336      -0.0152      2.00000
    337       0.0000      2.00000
    338       0.0081      2.00000
    339       0.0347      2.00000
    340       0.0387      2.00000
    341       0.0539      2.00000
    342       0.0815      2.00000
    343       0.0888      2.00000
    344       0.1158      2.00000
    345       0.1510      2.00000
    346       0.1589      2.00000
    347       0.1954      2.00000
    348       0.2092      2.00000
    349       0.2150      2.00000
    350       0.2316      2.00000
    351       0.2479      2.00000
    352       0.2765      2.00000
    353       0.2936      2.00000
    354       0.3232      2.00000
    355       0.3289      2.00000
    356       0.3711      2.00000
    357       0.4057      2.00000
    358       0.4140      2.00000
    359       0.4467      2.00000
    360       0.4628      2.00000
    361       0.4774      2.00000
    362       0.5159      2.00000
    363       0.5371      2.00000
    364       0.5681      2.00000
    365       0.6257      2.00000
    366       0.6713      2.00000
    367       0.6913      2.00000
    368       0.7052      2.00000
    369       0.7097      2.00000
    370       0.7450      2.00000
    371       0.8252      2.00000
    372       0.8790      2.00000
    373       0.9150      2.00000
    374       0.9506      2.00000
    375       0.9770      2.00000
    376       0.9878      2.00000
    377       1.0455      2.00000
    378       1.0601      2.00000
    379       1.0742      2.00000
    380       1.0889      2.00000
    381       1.1060      2.00000
    382       1.1206      2.00000
    383       1.1330      2.00000
    384       1.1652      2.00000
    385       1.1958      2.00000
    386       1.2113      2.00000
    387       1.2205      2.00000
    388       1.2382      2.00000
    389       1.2446      2.00000
    390       1.2607      2.00000
    391       1.2681      2.00000
    392       1.2802      2.00000
    393       1.2954      2.00000
    394       1.3133      2.00000
    395       1.3223      2.00000
    396       1.3290      2.00000
    397       1.3503      2.00000
    398       1.3695      2.00000
    399       1.3952      2.00000
    400       1.4028      2.00000
    401       1.4063      2.00000
    402       1.4247      2.00000
    403       1.4447      2.00000
    404       1.4517      2.00000
    405       1.4605      2.00000
    406       1.4648      2.00000
    407       1.4855      2.00000
    408       1.5000      2.00000
    409       1.5087      2.00000
    410       1.5149      2.00000
    411       1.5582      2.00000
    412       1.5615      2.00000
    413       1.5844      2.00000
    414       1.5886      2.00000
    415       1.6019      2.00000
    416       1.6139      2.00000
    417       1.6267      2.00000
    418       1.6470      2.00000
    419       1.6779      2.00000
    420       1.7111      2.00000
    421       1.7215      2.00000
    422       1.7391      2.00000
    423       1.7484      2.00000
    424       1.7625      2.00000
    425       1.7727      2.00000
    426       1.7990      2.00000
    427       1.8288      2.00000
    428       1.8804      2.00000
    429       1.9230      2.00000
    430       1.9374      2.00000
    431       1.9927      2.00000
    432       2.0302      2.00000
    433       7.5963      0.00000
    434       7.9543      0.00000
    435       8.0522      0.00000
    436       8.1014      0.00000
    437       8.1777      0.00000
    438       8.2058      0.00000
    439       8.2842      0.00000
    440       8.3919      0.00000
    441       8.3950      0.00000
    442       8.4508      0.00000
    443       8.4776      0.00000
    444       8.4986      0.00000
    445       8.5522      0.00000
    446       8.5995      0.00000
    447       8.6118      0.00000
    448       8.6413      0.00000
    449       8.6527      0.00000
    450       8.6740      0.00000
    451       8.6937      0.00000
    452       8.7490      0.00000
    453       8.7731      0.00000
    454       8.8056      0.00000
    455       8.8099      0.00000
    456       8.8197      0.00000
    457       8.8483      0.00000
    458       8.8703      0.00000
    459       8.8905      0.00000
    460       8.9114      0.00000
    461       8.9229      0.00000
    462       8.9681      0.00000
    463       8.9879      0.00000
    464       8.9979      0.00000
    465       9.0183      0.00000
    466       9.0524      0.00000
    467       9.0790      0.00000
    468       9.0908      0.00000
    469       9.1118      0.00000
    470       9.1224      0.00000
    471       9.1503      0.00000
    472       9.1584      0.00000
    473       9.1647      0.00000
    474       9.1720      0.00000
    475       9.2023      0.00000
    476       9.2144      0.00000
    477       9.2425      0.00000
    478       9.2502      0.00000
    479       9.2596      0.00000
    480       9.2842      0.00000
    481       9.2890      0.00000
    482       9.2958      0.00000
    483       9.3057      0.00000
    484       9.3282      0.00000
    485       9.3491      0.00000
    486       9.3587      0.00000
    487       9.3681      0.00000
    488       9.3853      0.00000
    489       9.3953      0.00000
    490       9.4106      0.00000
    491       9.4295      0.00000
    492       9.4384      0.00000
    493       9.4527      0.00000
    494       9.4707      0.00000
    495       9.4971      0.00000
    496       9.5054      0.00000
    497       9.5230      0.00000
    498       9.5378      0.00000
    499       9.5401      0.00000
    500       9.5665      0.00000
    501       9.5773      0.00000
    502       9.5836      0.00000
    503       9.5940      0.00000
    504       9.5978      0.00000
    505       9.6195      0.00000
    506       9.6309      0.00000
    507       9.6493      0.00000
    508       9.6582      0.00000
    509       9.6725      0.00000
    510       9.6774      0.00000
    511       9.6863      0.00000
    512       9.7037      0.00000
    513       9.7096      0.00000
    514       9.7300      0.00000
    515       9.7564      0.00000
    516       9.7627      0.00000
    517       9.7935      0.00000
    518       9.8095      0.00000
    519       9.8244      0.00000
    520       9.8336      0.00000
    521       9.8522      0.00000
    522       9.8705      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3801      2.00000
      2     -36.2294      2.00000
      3     -36.1966      2.00000
      4     -36.1571      2.00000
      5     -36.1520      2.00000
      6     -36.0912      2.00000
      7     -36.0494      2.00000
      8     -36.0125      2.00000
      9     -35.9711      2.00000
     10     -35.9309      2.00000
     11     -35.9171      2.00000
     12     -35.8661      2.00000
     13     -35.8489      2.00000
     14     -35.8464      2.00000
     15     -35.8159      2.00000
     16     -35.8091      2.00000
     17     -35.7576      2.00000
     18     -35.7288      2.00000
     19     -35.6874      2.00000
     20     -35.6625      2.00000
     21     -35.6541      2.00000
     22     -35.5833      2.00000
     23     -35.5737      2.00000
     24     -35.5683      2.00000
     25     -35.5048      2.00000
     26     -35.5017      2.00000
     27     -35.4940      2.00000
     28     -35.4663      2.00000
     29     -35.4430      2.00000
     30     -35.4401      2.00000
     31     -18.6712      2.00000
     32     -18.5683      2.00000
     33     -18.5464      2.00000
     34     -18.4140      2.00000
     35     -18.3652      2.00000
     36     -18.3258      2.00000
     37     -18.2611      2.00000
     38     -18.2525      2.00000
     39     -18.2042      2.00000
     40     -18.1591      2.00000
     41     -18.1355      2.00000
     42     -18.0870      2.00000
     43     -18.0755      2.00000
     44     -18.0513      2.00000
     45     -18.0249      2.00000
     46     -18.0048      2.00000
     47     -17.9767      2.00000
     48     -17.9262      2.00000
     49     -17.8641      2.00000
     50     -17.6135      2.00000
     51     -17.5838      2.00000
     52     -17.5269      2.00000
     53     -17.5060      2.00000
     54     -17.4489      2.00000
     55     -17.4309      2.00000
     56     -17.4111      2.00000
     57     -17.4101      2.00000
     58     -17.3625      2.00000
     59     -17.3567      2.00000
     60     -17.3298      2.00000
     61     -17.3151      2.00000
     62     -17.2937      2.00000
     63     -17.2657      2.00000
     64     -17.2479      2.00000
     65     -17.2321      2.00000
     66     -17.2160      2.00000
     67     -17.2043      2.00000
     68     -17.2041      2.00000
     69     -17.1951      2.00000
     70     -17.1651      2.00000
     71     -17.1434      2.00000
     72     -17.1385      2.00000
     73     -17.1314      2.00000
     74     -17.1191      2.00000
     75     -17.1122      2.00000
     76     -17.1045      2.00000
     77     -17.0883      2.00000
     78     -17.0796      2.00000
     79     -17.0703      2.00000
     80     -17.0654      2.00000
     81     -17.0430      2.00000
     82     -17.0352      2.00000
     83     -17.0277      2.00000
     84     -17.0172      2.00000
     85     -17.0004      2.00000
     86     -17.0002      2.00000
     87     -16.9896      2.00000
     88     -16.9789      2.00000
     89     -16.9659      2.00000
     90     -16.9601      2.00000
     91     -16.9482      2.00000
     92     -16.9420      2.00000
     93     -16.9349      2.00000
     94     -16.9239      2.00000
     95     -16.9100      2.00000
     96     -16.8934      2.00000
     97     -16.8886      2.00000
     98     -16.8844      2.00000
     99     -16.8709      2.00000
    100     -16.8511      2.00000
    101     -16.8400      2.00000
    102     -16.8330      2.00000
    103     -16.8305      2.00000
    104     -16.8230      2.00000
    105     -16.8145      2.00000
    106     -16.8049      2.00000
    107     -16.7972      2.00000
    108     -16.7699      2.00000
    109     -16.7670      2.00000
    110     -16.7525      2.00000
    111     -16.7466      2.00000
    112     -16.7412      2.00000
    113     -16.7298      2.00000
    114     -16.7188      2.00000
    115     -16.7113      2.00000
    116     -16.7065      2.00000
    117     -16.7024      2.00000
    118     -16.6938      2.00000
    119     -16.6734      2.00000
    120     -16.6512      2.00000
    121     -16.6377      2.00000
    122     -16.6249      2.00000
    123     -16.6134      2.00000
    124     -16.6012      2.00000
    125     -16.5951      2.00000
    126     -16.5897      2.00000
    127     -16.5824      2.00000
    128     -16.5657      2.00000
    129     -16.5543      2.00000
    130     -16.5518      2.00000
    131     -16.5362      2.00000
    132     -16.5103      2.00000
    133     -16.4883      2.00000
    134     -16.4660      2.00000
    135     -16.4410      2.00000
    136     -16.4096      2.00000
    137     -16.3986      2.00000
    138     -16.3827      2.00000
    139     -16.3524      2.00000
    140     -15.7393      2.00000
    141     -15.6932      2.00000
    142     -15.6805      2.00000
    143     -15.6261      2.00000
    144     -15.5604      2.00000
    145     -15.5064      2.00000
    146     -15.4990      2.00000
    147     -15.4869      2.00000
    148     -15.4401      2.00000
    149     -15.4295      2.00000
    150     -15.4243      2.00000
    151     -15.3861      2.00000
    152     -15.3634      2.00000
    153     -15.3504      2.00000
    154     -15.3471      2.00000
    155     -15.3315      2.00000
    156     -15.3069      2.00000
    157     -15.2880      2.00000
    158     -15.2727      2.00000
    159     -15.2564      2.00000
    160     -15.2239      2.00000
    161     -15.2132      2.00000
    162     -15.2079      2.00000
    163     -15.1943      2.00000
    164     -15.1862      2.00000
    165     -15.1860      2.00000
    166     -15.1631      2.00000
    167     -15.1517      2.00000
    168     -15.1446      2.00000
    169     -15.1217      2.00000
    170     -15.1139      2.00000
    171     -15.1013      2.00000
    172     -15.0839      2.00000
    173     -15.0619      2.00000
    174     -15.0597      2.00000
    175     -15.0553      2.00000
    176     -15.0538      2.00000
    177     -15.0158      2.00000
    178     -15.0122      2.00000
    179     -15.0037      2.00000
    180     -14.9768      2.00000
    181     -14.9630      2.00000
    182     -14.9489      2.00000
    183     -14.9396      2.00000
    184     -14.9194      2.00000
    185     -14.9026      2.00000
    186     -14.8998      2.00000
    187     -14.8795      2.00000
    188     -14.8602      2.00000
    189     -14.8467      2.00000
    190     -14.8390      2.00000
    191     -14.8022      2.00000
    192     -14.7802      2.00000
    193     -14.7705      2.00000
    194     -14.7437      2.00000
    195     -14.6467      2.00000
    196     -14.6222      2.00000
    197     -14.5275      2.00000
    198     -14.4732      2.00000
    199      -6.2553      2.00000
    200      -5.3764      2.00000
    201      -5.2808      2.00000
    202      -5.2261      2.00000
    203      -5.1235      2.00000
    204      -5.0492      2.00000
    205      -5.0119      2.00000
    206      -4.9902      2.00000
    207      -4.9507      2.00000
    208      -4.9235      2.00000
    209      -4.9056      2.00000
    210      -4.8147      2.00000
    211      -4.8016      2.00000
    212      -4.7745      2.00000
    213      -4.7070      2.00000
    214      -4.6875      2.00000
    215      -4.6691      2.00000
    216      -4.6162      2.00000
    217      -4.5476      2.00000
    218      -3.5690      2.00000
    219      -3.3948      2.00000
    220      -3.2879      2.00000
    221      -3.2848      2.00000
    222      -3.1668      2.00000
    223      -3.1505      2.00000
    224      -3.1469      2.00000
    225      -3.1195      2.00000
    226      -3.0778      2.00000
    227      -3.0380      2.00000
    228      -3.0133      2.00000
    229      -2.9769      2.00000
    230      -2.9719      2.00000
    231      -2.9649      2.00000
    232      -2.9619      2.00000
    233      -2.9210      2.00000
    234      -2.8914      2.00000
    235      -2.8804      2.00000
    236      -2.8273      2.00000
    237      -2.8062      2.00000
    238      -2.7975      2.00000
    239      -2.7682      2.00000
    240      -2.7543      2.00000
    241      -2.7411      2.00000
    242      -2.7216      2.00000
    243      -2.7153      2.00000
    244      -2.7079      2.00000
    245      -2.6881      2.00000
    246      -2.6829      2.00000
    247      -2.6622      2.00000
    248      -2.6394      2.00000
    249      -2.6249      2.00000
    250      -2.5984      2.00000
    251      -2.5806      2.00000
    252      -2.5526      2.00000
    253      -2.5351      2.00000
    254      -2.5316      2.00000
    255      -2.5057      2.00000
    256      -2.4933      2.00000
    257      -2.4844      2.00000
    258      -2.4554      2.00000
    259      -2.4227      2.00000
    260      -2.4109      2.00000
    261      -2.3914      2.00000
    262      -2.3845      2.00000
    263      -2.3648      2.00000
    264      -2.3349      2.00000
    265      -2.2981      2.00000
    266      -2.2924      2.00000
    267      -2.2823      2.00000
    268      -2.2338      2.00000
    269      -2.2234      2.00000
    270      -2.2157      2.00000
    271      -2.1745      2.00000
    272      -2.1456      2.00000
    273      -2.1238      2.00000
    274      -2.0989      2.00000
    275      -2.0645      2.00000
    276      -1.9477      2.00000
    277      -1.6350      2.00000
    278      -1.2787      2.00000
    279      -1.1965      2.00000
    280      -1.1157      2.00000
    281      -1.0857      2.00000
    282      -1.0286      2.00000
    283      -0.9624      2.00000
    284      -0.9517      2.00000
    285      -0.9326      2.00000
    286      -0.8705      2.00000
    287      -0.8487      2.00000
    288      -0.8167      2.00000
    289      -0.8105      2.00000
    290      -0.7870      2.00000
    291      -0.7586      2.00000
    292      -0.7355      2.00000
    293      -0.7251      2.00000
    294      -0.7118      2.00000
    295      -0.6924      2.00000
    296      -0.6825      2.00000
    297      -0.6484      2.00000
    298      -0.6240      2.00000
    299      -0.6174      2.00000
    300      -0.6068      2.00000
    301      -0.5746      2.00000
    302      -0.5730      2.00000
    303      -0.5551      2.00000
    304      -0.5337      2.00000
    305      -0.5292      2.00000
    306      -0.4875      2.00000
    307      -0.4693      2.00000
    308      -0.4645      2.00000
    309      -0.4568      2.00000
    310      -0.4284      2.00000
    311      -0.4061      2.00000
    312      -0.4008      2.00000
    313      -0.3694      2.00000
    314      -0.3645      2.00000
    315      -0.3509      2.00000
    316      -0.3328      2.00000
    317      -0.3198      2.00000
    318      -0.3111      2.00000
    319      -0.2970      2.00000
    320      -0.2787      2.00000
    321      -0.2756      2.00000
    322      -0.2449      2.00000
    323      -0.2397      2.00000
    324      -0.2358      2.00000
    325      -0.2184      2.00000
    326      -0.2050      2.00000
    327      -0.1731      2.00000
    328      -0.1559      2.00000
    329      -0.1383      2.00000
    330      -0.1354      2.00000
    331      -0.1325      2.00000
    332      -0.1198      2.00000
    333      -0.0760      2.00000
    334      -0.0598      2.00000
    335      -0.0380      2.00000
    336      -0.0194      2.00000
    337      -0.0034      2.00000
    338       0.0026      2.00000
    339       0.0265      2.00000
    340       0.0435      2.00000
    341       0.0573      2.00000
    342       0.0745      2.00000
    343       0.0854      2.00000
    344       0.1287      2.00000
    345       0.1564      2.00000
    346       0.1751      2.00000
    347       0.1823      2.00000
    348       0.2058      2.00000
    349       0.2217      2.00000
    350       0.2384      2.00000
    351       0.2539      2.00000
    352       0.2717      2.00000
    353       0.3026      2.00000
    354       0.3241      2.00000
    355       0.3311      2.00000
    356       0.3683      2.00000
    357       0.3933      2.00000
    358       0.4162      2.00000
    359       0.4403      2.00000
    360       0.4650      2.00000
    361       0.4849      2.00000
    362       0.5093      2.00000
    363       0.5337      2.00000
    364       0.5642      2.00000
    365       0.6281      2.00000
    366       0.6756      2.00000
    367       0.6868      2.00000
    368       0.7086      2.00000
    369       0.7146      2.00000
    370       0.7667      2.00000
    371       0.8287      2.00000
    372       0.8623      2.00000
    373       0.9187      2.00000
    374       0.9631      2.00000
    375       0.9831      2.00000
    376       1.0164      2.00000
    377       1.0328      2.00000
    378       1.0537      2.00000
    379       1.0762      2.00000
    380       1.0811      2.00000
    381       1.1101      2.00000
    382       1.1175      2.00000
    383       1.1399      2.00000
    384       1.1637      2.00000
    385       1.1839      2.00000
    386       1.2031      2.00000
    387       1.2185      2.00000
    388       1.2308      2.00000
    389       1.2547      2.00000
    390       1.2622      2.00000
    391       1.2734      2.00000
    392       1.2855      2.00000
    393       1.2937      2.00000
    394       1.3177      2.00000
    395       1.3296      2.00000
    396       1.3400      2.00000
    397       1.3564      2.00000
    398       1.3817      2.00000
    399       1.3981      2.00000
    400       1.4025      2.00000
    401       1.4101      2.00000
    402       1.4192      2.00000
    403       1.4287      2.00000
    404       1.4458      2.00000
    405       1.4648      2.00000
    406       1.4731      2.00000
    407       1.4814      2.00000
    408       1.4886      2.00000
    409       1.4964      2.00000
    410       1.5066      2.00000
    411       1.5488      2.00000
    412       1.5569      2.00000
    413       1.5778      2.00000
    414       1.5867      2.00000
    415       1.5981      2.00000
    416       1.6191      2.00000
    417       1.6275      2.00000
    418       1.6683      2.00000
    419       1.6795      2.00000
    420       1.7153      2.00000
    421       1.7243      2.00000
    422       1.7301      2.00000
    423       1.7460      2.00000
    424       1.7615      2.00000
    425       1.7773      2.00000
    426       1.8007      2.00000
    427       1.8290      2.00000
    428       1.8823      2.00000
    429       1.9177      2.00000
    430       1.9394      2.00000
    431       1.9951      2.00000
    432       2.0307      2.00000
    433       7.6226      0.00000
    434       7.9488      0.00000
    435       8.0718      0.00000
    436       8.1154      0.00000
    437       8.1308      0.00000
    438       8.1859      0.00000
    439       8.3073      0.00000
    440       8.3897      0.00000
    441       8.4035      0.00000
    442       8.4316      0.00000
    443       8.4604      0.00000
    444       8.4805      0.00000
    445       8.5230      0.00000
    446       8.5796      0.00000
    447       8.6148      0.00000
    448       8.6197      0.00000
    449       8.6470      0.00000
    450       8.7078      0.00000
    451       8.7374      0.00000
    452       8.7684      0.00000
    453       8.7901      0.00000
    454       8.7956      0.00000
    455       8.8187      0.00000
    456       8.8300      0.00000
    457       8.8508      0.00000
    458       8.9026      0.00000
    459       8.9129      0.00000
    460       8.9174      0.00000
    461       8.9463      0.00000
    462       8.9559      0.00000
    463       8.9718      0.00000
    464       8.9951      0.00000
    465       9.0294      0.00000
    466       9.0428      0.00000
    467       9.0692      0.00000
    468       9.0792      0.00000
    469       9.1044      0.00000
    470       9.1226      0.00000
    471       9.1291      0.00000
    472       9.1402      0.00000
    473       9.1612      0.00000
    474       9.1826      0.00000
    475       9.1954      0.00000
    476       9.2058      0.00000
    477       9.2412      0.00000
    478       9.2441      0.00000
    479       9.2588      0.00000
    480       9.2808      0.00000
    481       9.2857      0.00000
    482       9.3018      0.00000
    483       9.3121      0.00000
    484       9.3268      0.00000
    485       9.3392      0.00000
    486       9.3525      0.00000
    487       9.3616      0.00000
    488       9.3787      0.00000
    489       9.3824      0.00000
    490       9.4082      0.00000
    491       9.4276      0.00000
    492       9.4530      0.00000
    493       9.4598      0.00000
    494       9.4710      0.00000
    495       9.4898      0.00000
    496       9.5040      0.00000
    497       9.5161      0.00000
    498       9.5314      0.00000
    499       9.5458      0.00000
    500       9.5524      0.00000
    501       9.5720      0.00000
    502       9.5831      0.00000
    503       9.5835      0.00000
    504       9.5984      0.00000
    505       9.6170      0.00000
    506       9.6244      0.00000
    507       9.6392      0.00000
    508       9.6545      0.00000
    509       9.6590      0.00000
    510       9.6666      0.00000
    511       9.6852      0.00000
    512       9.6942      0.00000
    513       9.7136      0.00000
    514       9.7362      0.00000
    515       9.7528      0.00000
    516       9.7746      0.00000
    517       9.7924      0.00000
    518       9.8026      0.00000
    519       9.8053      0.00000
    520       9.8446      0.00000
    521       9.8548      0.00000
    522       9.8640      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3801      2.00000
      2     -36.2294      2.00000
      3     -36.1966      2.00000
      4     -36.1571      2.00000
      5     -36.1520      2.00000
      6     -36.0912      2.00000
      7     -36.0494      2.00000
      8     -36.0125      2.00000
      9     -35.9711      2.00000
     10     -35.9309      2.00000
     11     -35.9171      2.00000
     12     -35.8661      2.00000
     13     -35.8489      2.00000
     14     -35.8464      2.00000
     15     -35.8159      2.00000
     16     -35.8091      2.00000
     17     -35.7576      2.00000
     18     -35.7288      2.00000
     19     -35.6874      2.00000
     20     -35.6625      2.00000
     21     -35.6541      2.00000
     22     -35.5833      2.00000
     23     -35.5737      2.00000
     24     -35.5683      2.00000
     25     -35.5048      2.00000
     26     -35.5017      2.00000
     27     -35.4940      2.00000
     28     -35.4663      2.00000
     29     -35.4430      2.00000
     30     -35.4401      2.00000
     31     -18.6521      2.00000
     32     -18.5683      2.00000
     33     -18.5563      2.00000
     34     -18.4285      2.00000
     35     -18.3360      2.00000
     36     -18.3257      2.00000
     37     -18.2706      2.00000
     38     -18.2462      2.00000
     39     -18.2098      2.00000
     40     -18.1658      2.00000
     41     -18.1613      2.00000
     42     -18.0864      2.00000
     43     -18.0763      2.00000
     44     -18.0548      2.00000
     45     -18.0263      2.00000
     46     -18.0040      2.00000
     47     -17.9807      2.00000
     48     -17.9258      2.00000
     49     -17.8619      2.00000
     50     -17.6318      2.00000
     51     -17.5425      2.00000
     52     -17.5125      2.00000
     53     -17.5023      2.00000
     54     -17.4954      2.00000
     55     -17.4550      2.00000
     56     -17.3885      2.00000
     57     -17.3728      2.00000
     58     -17.3467      2.00000
     59     -17.3295      2.00000
     60     -17.3226      2.00000
     61     -17.2994      2.00000
     62     -17.2989      2.00000
     63     -17.2789      2.00000
     64     -17.2740      2.00000
     65     -17.2413      2.00000
     66     -17.2274      2.00000
     67     -17.2066      2.00000
     68     -17.2025      2.00000
     69     -17.1915      2.00000
     70     -17.1732      2.00000
     71     -17.1521      2.00000
     72     -17.1421      2.00000
     73     -17.1308      2.00000
     74     -17.1226      2.00000
     75     -17.1059      2.00000
     76     -17.0986      2.00000
     77     -17.0955      2.00000
     78     -17.0737      2.00000
     79     -17.0665      2.00000
     80     -17.0547      2.00000
     81     -17.0527      2.00000
     82     -17.0404      2.00000
     83     -17.0303      2.00000
     84     -17.0166      2.00000
     85     -17.0039      2.00000
     86     -16.9918      2.00000
     87     -16.9815      2.00000
     88     -16.9755      2.00000
     89     -16.9642      2.00000
     90     -16.9612      2.00000
     91     -16.9580      2.00000
     92     -16.9415      2.00000
     93     -16.9381      2.00000
     94     -16.9239      2.00000
     95     -16.9000      2.00000
     96     -16.8928      2.00000
     97     -16.8857      2.00000
     98     -16.8811      2.00000
     99     -16.8694      2.00000
    100     -16.8609      2.00000
    101     -16.8448      2.00000
    102     -16.8420      2.00000
    103     -16.8316      2.00000
    104     -16.8234      2.00000
    105     -16.8138      2.00000
    106     -16.8080      2.00000
    107     -16.7872      2.00000
    108     -16.7726      2.00000
    109     -16.7639      2.00000
    110     -16.7554      2.00000
    111     -16.7452      2.00000
    112     -16.7432      2.00000
    113     -16.7267      2.00000
    114     -16.7193      2.00000
    115     -16.7141      2.00000
    116     -16.7106      2.00000
    117     -16.7043      2.00000
    118     -16.6856      2.00000
    119     -16.6688      2.00000
    120     -16.6401      2.00000
    121     -16.6397      2.00000
    122     -16.6279      2.00000
    123     -16.6145      2.00000
    124     -16.6049      2.00000
    125     -16.5965      2.00000
    126     -16.5871      2.00000
    127     -16.5838      2.00000
    128     -16.5715      2.00000
    129     -16.5521      2.00000
    130     -16.5492      2.00000
    131     -16.5389      2.00000
    132     -16.5117      2.00000
    133     -16.4832      2.00000
    134     -16.4647      2.00000
    135     -16.4466      2.00000
    136     -16.4119      2.00000
    137     -16.3979      2.00000
    138     -16.3791      2.00000
    139     -16.3540      2.00000
    140     -15.7671      2.00000
    141     -15.6880      2.00000
    142     -15.6597      2.00000
    143     -15.6170      2.00000
    144     -15.5621      2.00000
    145     -15.5114      2.00000
    146     -15.5006      2.00000
    147     -15.4807      2.00000
    148     -15.4530      2.00000
    149     -15.4388      2.00000
    150     -15.4067      2.00000
    151     -15.3754      2.00000
    152     -15.3551      2.00000
    153     -15.3438      2.00000
    154     -15.3380      2.00000
    155     -15.3323      2.00000
    156     -15.3169      2.00000
    157     -15.2899      2.00000
    158     -15.2638      2.00000
    159     -15.2549      2.00000
    160     -15.2340      2.00000
    161     -15.2229      2.00000
    162     -15.2099      2.00000
    163     -15.1929      2.00000
    164     -15.1916      2.00000
    165     -15.1869      2.00000
    166     -15.1602      2.00000
    167     -15.1475      2.00000
    168     -15.1450      2.00000
    169     -15.1308      2.00000
    170     -15.1206      2.00000
    171     -15.0942      2.00000
    172     -15.0834      2.00000
    173     -15.0676      2.00000
    174     -15.0580      2.00000
    175     -15.0541      2.00000
    176     -15.0529      2.00000
    177     -15.0185      2.00000
    178     -15.0128      2.00000
    179     -15.0075      2.00000
    180     -14.9772      2.00000
    181     -14.9664      2.00000
    182     -14.9483      2.00000
    183     -14.9338      2.00000
    184     -14.9256      2.00000
    185     -14.8988      2.00000
    186     -14.8965      2.00000
    187     -14.8820      2.00000
    188     -14.8642      2.00000
    189     -14.8419      2.00000
    190     -14.8386      2.00000
    191     -14.8040      2.00000
    192     -14.7787      2.00000
    193     -14.7714      2.00000
    194     -14.7447      2.00000
    195     -14.6459      2.00000
    196     -14.6218      2.00000
    197     -14.5273      2.00000
    198     -14.4732      2.00000
    199      -6.2498      2.00000
    200      -5.4012      2.00000
    201      -5.2831      2.00000
    202      -5.1897      2.00000
    203      -5.1353      2.00000
    204      -5.0489      2.00000
    205      -5.0067      2.00000
    206      -4.9978      2.00000
    207      -4.9532      2.00000
    208      -4.9228      2.00000
    209      -4.9024      2.00000
    210      -4.8170      2.00000
    211      -4.7955      2.00000
    212      -4.7834      2.00000
    213      -4.7084      2.00000
    214      -4.6892      2.00000
    215      -4.6643      2.00000
    216      -4.6142      2.00000
    217      -4.5471      2.00000
    218      -3.5445      2.00000
    219      -3.3781      2.00000
    220      -3.2955      2.00000
    221      -3.2657      2.00000
    222      -3.1700      2.00000
    223      -3.1476      2.00000
    224      -3.1172      2.00000
    225      -3.0964      2.00000
    226      -3.0668      2.00000
    227      -3.0441      2.00000
    228      -3.0306      2.00000
    229      -3.0061      2.00000
    230      -2.9780      2.00000
    231      -2.9751      2.00000
    232      -2.9432      2.00000
    233      -2.9306      2.00000
    234      -2.8802      2.00000
    235      -2.8570      2.00000
    236      -2.8205      2.00000
    237      -2.8077      2.00000
    238      -2.7704      2.00000
    239      -2.7649      2.00000
    240      -2.7546      2.00000
    241      -2.7442      2.00000
    242      -2.7340      2.00000
    243      -2.7239      2.00000
    244      -2.6986      2.00000
    245      -2.6865      2.00000
    246      -2.6751      2.00000
    247      -2.6495      2.00000
    248      -2.6399      2.00000
    249      -2.6215      2.00000
    250      -2.5991      2.00000
    251      -2.5912      2.00000
    252      -2.5795      2.00000
    253      -2.5504      2.00000
    254      -2.5343      2.00000
    255      -2.5268      2.00000
    256      -2.5117      2.00000
    257      -2.4877      2.00000
    258      -2.4516      2.00000
    259      -2.4344      2.00000
    260      -2.4253      2.00000
    261      -2.4038      2.00000
    262      -2.3858      2.00000
    263      -2.3609      2.00000
    264      -2.3536      2.00000
    265      -2.3314      2.00000
    266      -2.2889      2.00000
    267      -2.2757      2.00000
    268      -2.2409      2.00000
    269      -2.2195      2.00000
    270      -2.2152      2.00000
    271      -2.1790      2.00000
    272      -2.1457      2.00000
    273      -2.1266      2.00000
    274      -2.0954      2.00000
    275      -2.0597      2.00000
    276      -1.9492      2.00000
    277      -1.6348      2.00000
    278      -1.3829      2.00000
    279      -1.2068      2.00000
    280      -1.1009      2.00000
    281      -1.0513      2.00000
    282      -1.0054      2.00000
    283      -0.9882      2.00000
    284      -0.9444      2.00000
    285      -0.9194      2.00000
    286      -0.8580      2.00000
    287      -0.8479      2.00000
    288      -0.8163      2.00000
    289      -0.7967      2.00000
    290      -0.7730      2.00000
    291      -0.7536      2.00000
    292      -0.7357      2.00000
    293      -0.7295      2.00000
    294      -0.7020      2.00000
    295      -0.6900      2.00000
    296      -0.6772      2.00000
    297      -0.6490      2.00000
    298      -0.6429      2.00000
    299      -0.6238      2.00000
    300      -0.6058      2.00000
    301      -0.6033      2.00000
    302      -0.5777      2.00000
    303      -0.5568      2.00000
    304      -0.5375      2.00000
    305      -0.5109      2.00000
    306      -0.4934      2.00000
    307      -0.4684      2.00000
    308      -0.4570      2.00000
    309      -0.4445      2.00000
    310      -0.4412      2.00000
    311      -0.4018      2.00000
    312      -0.3906      2.00000
    313      -0.3663      2.00000
    314      -0.3500      2.00000
    315      -0.3448      2.00000
    316      -0.3291      2.00000
    317      -0.3181      2.00000
    318      -0.3117      2.00000
    319      -0.2964      2.00000
    320      -0.2834      2.00000
    321      -0.2656      2.00000
    322      -0.2473      2.00000
    323      -0.2327      2.00000
    324      -0.2220      2.00000
    325      -0.2192      2.00000
    326      -0.1964      2.00000
    327      -0.1781      2.00000
    328      -0.1641      2.00000
    329      -0.1408      2.00000
    330      -0.1329      2.00000
    331      -0.1215      2.00000
    332      -0.1033      2.00000
    333      -0.0841      2.00000
    334      -0.0716      2.00000
    335      -0.0415      2.00000
    336      -0.0193      2.00000
    337      -0.0101      2.00000
    338       0.0028      2.00000
    339       0.0399      2.00000
    340       0.0540      2.00000
    341       0.0597      2.00000
    342       0.0887      2.00000
    343       0.0972      2.00000
    344       0.1175      2.00000
    345       0.1482      2.00000
    346       0.1824      2.00000
    347       0.1882      2.00000
    348       0.2045      2.00000
    349       0.2171      2.00000
    350       0.2379      2.00000
    351       0.2461      2.00000
    352       0.2741      2.00000
    353       0.2995      2.00000
    354       0.3263      2.00000
    355       0.3317      2.00000
    356       0.3727      2.00000
    357       0.3948      2.00000
    358       0.4176      2.00000
    359       0.4381      2.00000
    360       0.4677      2.00000
    361       0.4841      2.00000
    362       0.5117      2.00000
    363       0.5340      2.00000
    364       0.5624      2.00000
    365       0.6267      2.00000
    366       0.6705      2.00000
    367       0.6926      2.00000
    368       0.7018      2.00000
    369       0.7147      2.00000
    370       0.8006      2.00000
    371       0.8484      2.00000
    372       0.8843      2.00000
    373       0.9192      2.00000
    374       0.9280      2.00000
    375       0.9609      2.00000
    376       1.0070      2.00000
    377       1.0460      2.00000
    378       1.0691      2.00000
    379       1.0813      2.00000
    380       1.0879      2.00000
    381       1.0955      2.00000
    382       1.1128      2.00000
    383       1.1216      2.00000
    384       1.1484      2.00000
    385       1.1934      2.00000
    386       1.2006      2.00000
    387       1.2204      2.00000
    388       1.2289      2.00000
    389       1.2406      2.00000
    390       1.2627      2.00000
    391       1.2703      2.00000
    392       1.2879      2.00000
    393       1.3065      2.00000
    394       1.3199      2.00000
    395       1.3290      2.00000
    396       1.3312      2.00000
    397       1.3433      2.00000
    398       1.3671      2.00000
    399       1.3866      2.00000
    400       1.4026      2.00000
    401       1.4050      2.00000
    402       1.4105      2.00000
    403       1.4344      2.00000
    404       1.4450      2.00000
    405       1.4682      2.00000
    406       1.4777      2.00000
    407       1.4834      2.00000
    408       1.4919      2.00000
    409       1.5083      2.00000
    410       1.5153      2.00000
    411       1.5603      2.00000
    412       1.5630      2.00000
    413       1.5793      2.00000
    414       1.5890      2.00000
    415       1.5977      2.00000
    416       1.6189      2.00000
    417       1.6315      2.00000
    418       1.6486      2.00000
    419       1.6804      2.00000
    420       1.7122      2.00000
    421       1.7141      2.00000
    422       1.7297      2.00000
    423       1.7492      2.00000
    424       1.7641      2.00000
    425       1.7784      2.00000
    426       1.7987      2.00000
    427       1.8251      2.00000
    428       1.8853      2.00000
    429       1.9213      2.00000
    430       1.9393      2.00000
    431       1.9947      2.00000
    432       2.0282      2.00000
    433       7.5562      0.00000
    434       7.9498      0.00000
    435       8.0398      0.00000
    436       8.1015      0.00000
    437       8.1376      0.00000
    438       8.1663      0.00000
    439       8.3322      0.00000
    440       8.3506      0.00000
    441       8.4030      0.00000
    442       8.4320      0.00000
    443       8.4929      0.00000
    444       8.5135      0.00000
    445       8.5388      0.00000
    446       8.5756      0.00000
    447       8.6344      0.00000
    448       8.6498      0.00000
    449       8.6538      0.00000
    450       8.6860      0.00000
    451       8.7415      0.00000
    452       8.7482      0.00000
    453       8.7645      0.00000
    454       8.8005      0.00000
    455       8.8224      0.00000
    456       8.8314      0.00000
    457       8.8512      0.00000
    458       8.8760      0.00000
    459       8.9088      0.00000
    460       8.9289      0.00000
    461       8.9511      0.00000
    462       8.9810      0.00000
    463       8.9845      0.00000
    464       9.0055      0.00000
    465       9.0234      0.00000
    466       9.0453      0.00000
    467       9.0607      0.00000
    468       9.0982      0.00000
    469       9.1006      0.00000
    470       9.1222      0.00000
    471       9.1464      0.00000
    472       9.1578      0.00000
    473       9.1734      0.00000
    474       9.1822      0.00000
    475       9.1984      0.00000
    476       9.2220      0.00000
    477       9.2282      0.00000
    478       9.2388      0.00000
    479       9.2657      0.00000
    480       9.2796      0.00000
    481       9.2962      0.00000
    482       9.2972      0.00000
    483       9.3076      0.00000
    484       9.3258      0.00000
    485       9.3335      0.00000
    486       9.3571      0.00000
    487       9.3710      0.00000
    488       9.3799      0.00000
    489       9.3985      0.00000
    490       9.4211      0.00000
    491       9.4259      0.00000
    492       9.4379      0.00000
    493       9.4537      0.00000
    494       9.4711      0.00000
    495       9.4840      0.00000
    496       9.5062      0.00000
    497       9.5281      0.00000
    498       9.5352      0.00000
    499       9.5501      0.00000
    500       9.5640      0.00000
    501       9.5692      0.00000
    502       9.5755      0.00000
    503       9.5897      0.00000
    504       9.6055      0.00000
    505       9.6151      0.00000
    506       9.6357      0.00000
    507       9.6605      0.00000
    508       9.6689      0.00000
    509       9.6704      0.00000
    510       9.6841      0.00000
    511       9.7011      0.00000
    512       9.7236      0.00000
    513       9.7294      0.00000
    514       9.7419      0.00000
    515       9.7476      0.00000
    516       9.7601      0.00000
    517       9.7797      0.00000
    518       9.7927      0.00000
    519       9.8156      0.00000
    520       9.8411      0.00000
    521       9.8483      0.00000
    522       9.8607      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.543  -0.026   0.070  10.274
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.26299-16744.72382-15826.35085    26.65863    14.32333     1.99866
  Hartree  5551.13815  5650.17010  6121.39604     9.64988    16.59783     5.38524
  E(xc)   -4053.93985 -4053.14473 -4048.91017     0.21660     0.10206     0.00762
  Local   -1867.20040 -2155.54173 -3505.78532   -26.10323   -35.71973    -9.28706
  n-local -2182.83313 -2181.40679 -2199.63063     0.91462     0.15766     0.36259
  augment  1164.27200  1162.58089  1166.14011    -0.80904     0.35913     0.07506
  Kinetic 15137.39842 15106.84066 15079.40442   -14.76255     4.33502     1.31390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.52431   -51.32194   -49.83290    -4.23511     0.15529    -0.14401
  in kB     -47.45062   -50.18635   -48.73025    -4.14140     0.15185    -0.14082
  external pressure =      -48.79 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.414E+01 0.101E+03   -.112E+03 0.533E+01 -.127E+03   0.175E+02 -.947E+01 0.268E+02   -.154E-03 -.125E-03 0.815E-04
   0.100E+03 0.366E+01 0.106E+03   -.120E+03 0.374E+01 -.132E+03   0.194E+02 -.740E+01 0.268E+02   0.795E-03 0.462E-03 -.121E-03
   0.105E+03 0.786E+01 0.905E+02   -.122E+03 0.188E+01 -.117E+03   0.170E+02 -.974E+01 0.263E+02   -.293E-03 0.271E-04 -.793E-03
   -.900E+02 0.208E+01 -.969E+02   0.106E+03 -.131E+02 0.124E+03   -.162E+02 0.110E+02 -.266E+02   -.460E-03 -.291E-03 -.540E-03
   -.108E+03 -.655E+01 -.110E+03   0.126E+03 -.226E+01 0.138E+03   -.174E+02 0.881E+01 -.283E+02   0.650E-03 -.302E-04 0.140E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.915E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   0.114E-03 -.296E-04 0.180E-03
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.644E+00 0.199E+02 0.267E+02   -.205E-03 -.177E-03 -.368E-04
   -.639E+02 0.845E+02 0.102E+03   0.670E+02 -.105E+03 -.129E+03   -.310E+01 0.209E+02 0.268E+02   -.709E-03 -.165E-03 -.468E-03
   -.674E+02 0.901E+02 0.821E+02   0.674E+02 -.111E+03 -.107E+03   -.770E-02 0.207E+02 0.248E+02   0.343E-03 0.192E-04 -.865E-03
   0.448E+02 -.768E+02 -.907E+02   -.432E+02 0.964E+02 0.117E+03   -.165E+01 -.195E+02 -.261E+02   -.211E-03 -.220E-03 -.404E-03
   0.695E+02 -.916E+02 -.109E+03   -.722E+02 0.112E+03 0.136E+03   0.270E+01 -.207E+02 -.274E+02   -.138E-03 0.409E-03 0.234E-03
   0.453E+02 -.760E+02 -.100E+03   -.445E+02 0.958E+02 0.128E+03   -.789E+00 -.198E+02 -.274E+02   -.146E-03 -.100E-03 0.201E-03
   -.425E+02 -.833E+02 0.998E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   0.501E-04 -.231E-03 0.479E-04
   -.426E+02 -.897E+02 0.102E+03   0.598E+02 0.101E+03 -.128E+03   -.173E+02 -.118E+02 0.269E+02   -.315E-03 -.708E-03 0.323E-03
   -.505E+02 -.929E+02 0.980E+02   0.679E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   0.871E-04 -.508E-03 -.924E-03
   0.431E+02 0.748E+02 -.102E+03   -.605E+02 -.831E+02 0.129E+03   0.174E+02 0.832E+01 -.268E+02   -.255E-03 -.487E-03 -.540E-03
   0.567E+02 0.824E+02 -.118E+03   -.726E+02 -.942E+02 0.144E+03   0.160E+02 0.119E+02 -.252E+02   -.795E-03 0.297E-03 0.194E-02
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.956E+01 -.275E+02   0.571E-05 0.157E-03 0.413E-03
   -.933E+02 -.378E+01 0.101E+03   0.111E+03 -.556E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   -.744E-04 -.337E-03 -.969E-03
   -.919E+02 0.600E+01 0.972E+02   0.110E+03 -.157E+02 -.125E+03   -.178E+02 0.966E+01 0.280E+02   0.140E-02 0.664E-03 0.108E-02
   -.917E+02 -.149E+01 0.102E+03   0.109E+03 -.815E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   -.120E-03 -.118E-03 -.250E-03
   0.875E+02 -.875E+00 -.101E+03   -.104E+03 0.116E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   -.173E-03 -.234E-03 -.543E-03
   0.855E+02 -.271E+01 -.926E+02   -.101E+03 0.143E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   -.268E-03 -.325E-03 0.458E-03
   0.878E+02 0.147E+01 -.989E+02   -.105E+03 0.901E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.127E-03 -.304E-03 -.612E-03
   0.523E+02 -.782E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.596E+00 -.200E+02 0.273E+02   -.497E-03 -.144E-03 -.461E-03
   0.532E+02 -.754E+02 0.936E+02   -.537E+02 0.948E+02 -.122E+03   0.451E+00 -.194E+02 0.284E+02   -.126E-02 0.917E-03 0.118E-02
   0.467E+02 -.769E+02 0.105E+03   -.468E+02 0.964E+02 -.131E+03   0.130E+00 -.196E+02 0.266E+02   0.657E-04 0.192E-04 -.192E-03
   -.439E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.125E+01 0.194E+02 -.271E+02   -.386E-04 -.226E-03 -.510E-03
   -.511E+02 0.770E+02 -.843E+02   0.490E+02 -.960E+02 0.110E+03   0.205E+01 0.190E+02 -.262E+02   0.582E-03 -.447E-03 0.625E-03
   -.459E+02 0.705E+02 -.989E+02   0.453E+02 -.899E+02 0.127E+03   0.564E+00 0.194E+02 -.284E+02   0.847E-04 -.171E-03 -.426E-03
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   -.144E-03 -.519E-04 -.116E-02
   0.515E+02 0.582E+02 0.924E+02   -.691E+02 -.632E+02 -.121E+03   0.176E+02 0.500E+01 0.288E+02   -.121E-02 -.224E-02 0.193E-02
   0.429E+02 0.785E+02 0.106E+03   -.598E+02 -.881E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   -.733E-04 -.227E-03 -.110E-03
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.867E+01 -.271E+02   -.812E-04 -.144E-03 -.578E-03
   -.465E+02 -.654E+02 -.106E+03   0.632E+02 0.729E+02 0.133E+03   -.167E+02 -.756E+01 -.263E+02   -.353E-03 -.270E-02 0.981E-03
   -.403E+02 -.743E+02 -.981E+02   0.578E+02 0.823E+02 0.126E+03   -.176E+02 -.807E+01 -.283E+02   0.354E-04 0.695E-03 -.695E-03
   -.651E+02 -.238E+02 0.583E+00   0.909E+02 0.429E+02 -.520E+00   -.258E+02 -.191E+02 -.614E-01   -.129E-03 -.345E-05 -.204E-03
   -.668E+02 -.239E+02 0.219E+01   0.925E+02 0.440E+02 -.184E+01   -.257E+02 -.201E+02 -.355E+00   0.279E-03 -.748E-03 0.481E-03
   -.737E+02 -.201E+02 0.104E+02   0.998E+02 0.384E+02 -.110E+02   -.261E+02 -.182E+02 0.580E+00   -.634E-04 0.123E-03 -.642E-03
   0.667E+02 0.234E+02 0.198E+01   -.926E+02 -.421E+02 -.199E+01   0.260E+02 0.187E+02 0.939E-02   -.778E-04 -.244E-03 -.723E-03
   0.775E+02 0.174E+02 -.235E+01   -.101E+03 -.390E+02 0.211E+01   0.238E+02 0.216E+02 0.242E+00   0.533E-03 -.105E-03 0.799E-03
   0.617E+02 0.238E+02 -.593E+00   -.874E+02 -.429E+02 0.974E+00   0.257E+02 0.192E+02 -.380E+00   0.145E-04 0.804E-05 0.940E-04
   0.520E+02 -.413E+02 -.125E+01   -.815E+02 0.540E+02 0.136E+01   0.295E+02 -.127E+02 -.115E+00   -.164E-03 -.108E-03 -.274E-03
   0.530E+02 -.406E+02 0.197E+01   -.828E+02 0.532E+02 -.232E+01   0.298E+02 -.127E+02 0.352E+00   -.492E-03 -.887E-03 0.909E-03
   0.517E+02 -.418E+02 0.618E+00   -.808E+02 0.554E+02 0.156E+00   0.291E+02 -.136E+02 -.771E+00   -.928E-04 -.437E-03 -.967E-03
   -.513E+02 0.442E+02 0.827E+00   0.805E+02 -.570E+02 -.132E+01   -.292E+02 0.128E+02 0.493E+00   -.189E-03 -.813E-04 -.904E-03
   -.567E+02 0.232E+02 -.739E+01   0.871E+02 -.350E+02 0.732E+01   -.304E+02 0.118E+02 0.655E-01   -.101E-02 -.564E-03 0.107E-02
   -.518E+02 0.438E+02 0.156E+01   0.813E+02 -.565E+02 -.147E+01   -.295E+02 0.127E+02 -.897E-01   -.138E-03 -.670E-04 0.258E-03
   0.108E+02 0.666E+02 -.297E-01   -.701E+01 -.985E+02 0.127E+00   -.377E+01 0.319E+02 -.970E-01   -.166E-03 -.375E-03 -.168E-03
   -.374E+01 0.672E+02 -.630E+01   0.887E+01 -.995E+02 0.724E+01   -.513E+01 0.323E+02 -.944E+00   -.148E-04 -.329E-03 0.545E-03
   0.176E+02 0.700E+02 -.300E+01   -.144E+02 -.102E+03 0.394E+01   -.321E+01 0.317E+02 -.930E+00   0.126E-03 -.116E-03 -.865E-03
   -.955E+01 -.680E+02 -.142E+01   0.592E+01 0.999E+02 0.151E+01   0.363E+01 -.319E+02 -.837E-01   -.255E-03 -.595E-03 -.815E-03
   0.136E+02 -.563E+02 -.317E+01   -.207E+02 0.876E+02 0.290E+01   0.706E+01 -.313E+02 0.269E+00   0.391E-03 -.300E-03 0.608E-03
   -.960E+01 -.668E+02 0.316E+01   0.575E+01 0.986E+02 -.316E+01   0.386E+01 -.319E+02 0.794E-02   -.151E-04 -.179E-03 0.165E-03
   -.858E+02 0.132E+02 0.216E+01   0.114E+03 0.164E+01 -.281E+01   -.285E+02 -.148E+02 0.653E+00   -.148E-03 -.230E-03 -.969E-04
   -.793E+02 0.858E+01 0.168E+02   0.107E+03 0.702E+01 -.198E+02   -.277E+02 -.156E+02 0.299E+01   0.431E-04 -.284E-03 0.889E-03
   -.875E+02 0.134E+02 -.325E+01   0.116E+03 0.147E+01 0.339E+01   -.289E+02 -.148E+02 -.141E+00   0.519E-04 -.705E-04 -.576E-03
   0.843E+02 -.135E+02 0.255E+01   -.113E+03 -.141E+01 -.333E+01   0.285E+02 0.149E+02 0.780E+00   -.407E-03 -.450E-03 -.107E-02
   0.697E+02 0.758E+01 0.279E+01   -.962E+02 -.242E+02 -.335E+01   0.266E+02 0.166E+02 0.571E+00   0.665E-03 0.215E-04 -.386E-03
   0.854E+02 -.126E+02 0.660E+01   -.114E+03 -.223E+01 -.735E+01   0.283E+02 0.149E+02 0.748E+00   -.820E-04 -.119E-03 0.242E-03
   0.319E+02 -.811E+02 0.388E+01   -.589E+02 0.983E+02 -.474E+01   0.270E+02 -.172E+02 0.864E+00   -.213E-03 -.784E-04 -.919E-04
   0.404E+02 -.757E+02 0.790E+01   -.680E+02 0.924E+02 -.102E+02   0.276E+02 -.166E+02 0.232E+01   -.142E-04 -.335E-03 0.880E-03
   0.318E+02 -.849E+02 0.511E+01   -.591E+02 0.103E+03 -.586E+01   0.273E+02 -.177E+02 0.748E+00   -.198E-03 -.422E-04 -.335E-03
   -.350E+02 0.830E+02 0.198E+01   0.622E+02 -.101E+03 -.255E+01   -.272E+02 0.176E+02 0.579E+00   -.241E-03 0.639E-05 -.789E-03
   -.560E+02 0.553E+02 -.177E+02   0.842E+02 -.690E+02 0.192E+02   -.282E+02 0.137E+02 -.157E+01   -.206E-03 0.254E-03 -.437E-03
   -.317E+02 0.805E+02 0.286E+01   0.587E+02 -.977E+02 -.301E+01   -.270E+02 0.173E+02 0.148E+00   -.569E-04 -.434E-04 0.184E-03
   0.555E+02 0.674E+02 0.221E+01   -.569E+02 -.994E+02 -.302E+01   0.141E+01 0.321E+02 0.808E+00   0.165E-04 -.249E-03 -.149E-03
   0.575E+02 0.676E+02 0.107E+02   -.594E+02 -.995E+02 -.121E+02   0.192E+01 0.319E+02 0.147E+01   -.509E-03 -.153E-02 0.129E-03
   0.627E+02 0.681E+02 0.931E+01   -.648E+02 -.100E+03 -.106E+02   0.213E+01 0.321E+02 0.129E+01   0.203E-03 -.414E-03 0.812E-05
   -.546E+02 -.671E+02 0.369E+01   0.561E+02 0.991E+02 -.483E+01   -.145E+01 -.320E+02 0.113E+01   -.182E-03 -.126E-03 -.942E-03
   -.449E+02 -.640E+02 -.292E+02   0.457E+02 0.957E+02 0.352E+02   -.756E+00 -.317E+02 -.601E+01   -.353E-03 -.596E-04 -.596E-03
   -.532E+02 -.675E+02 0.162E+01   0.546E+02 0.995E+02 -.159E+01   -.136E+01 -.320E+02 -.357E-01   0.505E-04 -.575E-04 0.117E-03
   -.708E-01 0.155E+00 0.301E+02   0.459E-01 -.183E-01 -.630E+02   0.254E-01 -.135E+00 0.329E+02   -.573E-04 -.154E-03 -.407E-03
   -.173E+02 -.369E+02 0.284E+02   0.285E+02 0.618E+02 -.464E+02   -.112E+02 -.249E+02 0.181E+02   0.216E-02 0.405E-02 -.586E-02
   0.127E-01 0.198E+01 0.503E+02   -.410E+00 -.238E+01 -.828E+02   0.396E+00 0.404E+00 0.325E+02   0.109E-03 0.143E-03 -.127E-02
   0.222E-01 -.227E+01 0.232E+02   0.328E+00 0.322E+01 -.561E+02   -.349E+00 -.943E+00 0.329E+02   -.826E-04 -.114E-03 0.622E-04
   0.343E+02 0.776E+02 -.491E+02   -.460E+02 -.107E+03 0.650E+02   0.117E+02 0.295E+02 -.159E+02   0.168E-02 0.360E-02 0.516E-02
   0.293E-01 0.281E+00 0.302E+02   -.262E+00 -.503E+00 -.630E+02   0.233E+00 0.222E+00 0.328E+02   0.956E-05 -.278E-04 0.283E-03
   0.107E+03 0.456E+02 0.274E+01   -.105E+03 -.464E+02 -.274E+01   -.195E+01 0.812E+00 -.121E-02   0.884E-04 -.610E-04 -.752E-04
   0.112E+03 0.578E+02 0.123E+02   -.110E+03 -.574E+02 -.125E+02   -.258E+01 -.478E+00 0.191E+00   -.202E-03 -.122E-02 0.697E-03
   0.115E+03 0.358E+02 0.424E+02   -.113E+03 -.371E+02 -.408E+02   -.189E+01 0.128E+01 -.160E+01   -.126E-03 -.502E-04 -.201E-02
   -.105E+03 -.443E+02 -.353E+01   0.103E+03 0.451E+02 0.316E+01   0.190E+01 -.844E+00 0.371E+00   0.395E-04 0.220E-04 -.154E-02
   -.126E+03 -.660E+02 -.654E+01   0.122E+03 0.651E+02 0.748E+01   0.318E+01 0.930E+00 -.941E+00   -.227E-03 -.189E-04 0.182E-02
   -.107E+03 -.483E+02 0.111E+02   0.105E+03 0.490E+02 -.106E+02   0.201E+01 -.730E+00 -.447E+00   0.590E-04 0.133E-04 0.437E-03
   -.964E+02 0.703E+02 0.292E+01   0.961E+02 -.682E+02 -.293E+01   0.328E+00 -.210E+01 0.266E-02   0.815E-04 -.595E-04 -.119E-03
   -.100E+03 0.644E+02 0.180E+01   0.992E+02 -.624E+02 -.258E+01   0.990E+00 -.202E+01 0.777E+00   0.948E-03 0.752E-03 0.574E-03
   -.103E+03 0.721E+02 0.280E+02   0.103E+03 -.701E+02 -.270E+02   0.231E-01 -.201E+01 -.953E+00   0.248E-03 0.700E-04 -.122E-02
   0.935E+02 -.751E+02 -.337E+01   -.932E+02 0.730E+02 0.296E+01   -.276E+00 0.215E+01 0.411E+00   0.181E-03 -.161E-03 -.101E-02
   0.108E+03 -.443E+02 -.168E+02   -.106E+03 0.423E+02 0.168E+02   -.214E+01 0.198E+01 -.640E-01   -.612E-03 0.388E-03 0.141E-02
   0.928E+02 -.690E+02 0.118E+02   -.925E+02 0.669E+02 -.114E+02   -.345E+00 0.208E+01 -.441E+00   0.269E-04 -.479E-04 0.479E-03
   -.104E+02 -.118E+03 0.376E+01   0.883E+01 0.116E+03 -.375E+01   0.160E+01 0.132E+01 -.130E-01   -.347E-04 -.659E-04 -.237E-03
   0.154E+02 -.116E+03 -.523E+01   -.159E+02 0.114E+03 0.438E+01   0.513E+00 0.209E+01 0.846E+00   -.363E-03 0.877E-03 0.522E-03
   -.142E+02 -.124E+03 0.304E+02   0.123E+02 0.123E+03 -.297E+02   0.182E+01 0.120E+01 -.766E+00   -.100E-04 0.197E-03 -.125E-02
   0.106E+02 0.118E+03 -.591E+01   -.895E+01 -.116E+03 0.547E+01   -.167E+01 -.138E+01 0.445E+00   0.661E-05 -.105E-03 -.844E-03
   -.539E+02 0.105E+03 -.101E+02   0.529E+02 -.103E+03 0.106E+02   0.101E+01 -.256E+01 -.416E+00   0.841E-03 -.135E-03 0.127E-02
   0.119E+02 0.116E+03 0.118E+02   -.103E+02 -.114E+03 -.113E+02   -.160E+01 -.138E+01 -.485E+00   -.786E-04 -.369E-04 0.468E-03
   -.741E+01 0.311E+01 -.576E+02   0.748E+01 -.312E+01 0.573E+02   -.702E-01 0.160E-01 0.317E+00   -.385E-03 0.220E-03 -.623E-03
   0.253E+01 0.185E+02 -.444E+02   -.225E+01 -.185E+02 0.449E+02   -.289E+00 -.232E-01 -.491E+00   0.156E-03 -.375E-03 -.332E-03
   0.184E+00 0.241E+01 -.488E+02   -.141E+00 -.236E+01 0.491E+02   -.433E-01 -.509E-01 -.301E+00   -.420E-04 0.687E-04 0.454E-03
   0.113E+02 0.557E+01 0.440E+02   -.112E+02 -.536E+01 -.446E+02   -.139E+00 -.211E+00 0.610E+00   -.167E-03 -.269E-03 0.293E-03
   0.944E+01 -.130E+02 0.543E+02   -.968E+01 0.130E+02 -.535E+02   0.237E+00 0.675E-01 -.753E+00   0.637E-05 0.101E-04 0.613E-04
   0.967E+00 -.372E+00 0.550E+02   -.928E+00 0.353E+00 -.550E+02   -.384E-01 0.198E-01 -.353E-02   -.523E-04 0.115E-03 0.503E-03
   0.302E+01 -.524E+00 -.621E+02   -.295E+01 0.490E+00 0.618E+02   -.705E-01 0.343E-01 0.305E+00   -.800E-04 0.262E-03 -.103E-02
   0.667E+01 -.177E+02 -.578E+02   -.712E+01 0.176E+02 0.574E+02   0.448E+00 0.170E+00 0.354E+00   -.266E-03 -.110E-03 0.645E-03
   0.204E+01 0.379E+01 -.315E+02   -.193E+01 -.367E+01 0.326E+02   -.112E+00 -.115E+00 -.105E+01   0.446E-04 -.978E-04 -.389E-03
   -.543E+01 0.207E+01 0.437E+02   0.537E+01 -.206E+01 -.443E+02   0.676E-01 -.711E-02 0.536E+00   -.491E-04 0.228E-03 -.874E-03
   -.124E+02 -.108E+02 0.257E+02   0.122E+02 0.103E+02 -.268E+02   0.227E+00 0.543E+00 0.114E+01   -.897E-04 -.193E-03 0.105E-02
   0.299E+01 0.316E+01 0.734E+02   -.288E+01 -.309E+01 -.727E+02   -.110E+00 -.701E-01 -.658E+00   -.138E-03 0.141E-03 -.287E-03
   0.102E+02 0.413E+02 0.992E+00   -.112E+02 -.405E+02 -.880E+00   0.998E+00 -.747E+00 -.114E+00   -.152E-03 -.185E-03 -.144E-03
   0.707E+01 0.369E+02 0.571E+01   -.823E+01 -.365E+02 -.563E+01   0.115E+01 -.434E+00 -.847E-01   0.216E-03 -.591E-04 0.307E-03
   0.113E+02 0.431E+02 -.102E+01   -.124E+02 -.422E+02 0.151E+01   0.101E+01 -.945E+00 -.495E+00   0.639E-04 -.839E-04 -.632E-03
   -.865E+01 -.417E+02 0.170E+01   0.969E+01 0.408E+02 -.179E+01   -.103E+01 0.824E+00 0.917E-01   -.345E-03 -.480E-03 -.843E-03
   -.145E+02 -.311E+02 -.151E+01   0.163E+02 0.301E+02 0.151E+01   -.178E+01 0.101E+01 -.444E-02   0.957E-03 0.736E-04 0.266E-03
   -.863E+01 -.415E+02 0.334E+01   0.970E+01 0.408E+02 -.303E+01   -.106E+01 0.768E+00 -.305E+00   -.280E-04 -.648E-04 0.103E-03
   -.412E+02 -.131E+02 0.148E+01   0.410E+02 0.118E+02 -.138E+01   0.151E+00 0.130E+01 -.102E+00   -.218E-03 -.165E-03 -.195E-03
   -.440E+02 -.759E+01 0.572E+01   0.439E+02 0.667E+01 -.587E+01   0.565E-01 0.911E+00 0.150E+00   -.180E-03 -.602E-03 0.155E-03
   -.463E+02 -.175E+02 0.851E+00   0.458E+02 0.160E+02 -.212E+00   0.547E+00 0.145E+01 -.642E+00   -.573E-04 -.346E-04 -.461E-03
   0.422E+02 0.142E+02 0.348E+01   -.419E+02 -.129E+02 -.366E+01   -.333E+00 -.127E+01 0.178E+00   -.371E-03 -.278E-03 -.531E-03
   0.461E+02 -.779E+00 -.634E+01   -.461E+02 0.282E+01 0.613E+01   0.605E-01 -.204E+01 0.217E+00   -.452E-03 0.393E-03 0.401E-03
   0.402E+02 0.121E+02 0.303E+01   -.401E+02 -.108E+02 -.273E+01   -.134E+00 -.128E+01 -.299E+00   -.773E-04 -.727E-04 0.843E-04
   0.316E+02 -.286E+02 0.309E+00   -.304E+02 0.291E+02 -.193E+00   -.114E+01 -.505E+00 -.116E+00   -.818E-06 -.219E-03 -.214E-03
   0.256E+02 -.251E+02 -.915E+00   -.250E+02 0.258E+02 0.124E+00   -.574E+00 -.682E+00 0.791E+00   -.539E-03 -.172E-02 0.276E-03
   0.328E+02 -.286E+02 0.434E+01   -.316E+02 0.290E+02 -.371E+01   -.112E+01 -.406E+00 -.633E+00   0.122E-03 -.212E-03 -.589E-03
   -.309E+02 0.277E+02 -.386E+00   0.297E+02 -.283E+02 0.252E+00   0.123E+01 0.549E+00 0.137E+00   -.133E-03 -.185E-03 -.927E-03
   -.176E+02 0.176E+02 -.156E+02   0.174E+02 -.178E+02 0.139E+02   0.258E+00 0.217E+00 0.174E+01   -.127E-02 -.104E-02 0.172E-02
   -.307E+02 0.295E+02 0.305E+01   0.295E+02 -.300E+02 -.265E+01   0.115E+01 0.513E+00 -.402E+00   0.309E-04 -.471E-04 0.225E-03
   0.784E+00 0.919E+00 -.775E+02   -.867E+00 -.113E+01 0.853E+02   0.842E-01 0.212E+00 -.784E+01   0.925E-05 0.385E-04 0.844E-04
   -.109E+02 -.178E+02 -.347E+02   0.129E+02 0.227E+02 0.381E+02   -.196E+01 -.485E+01 -.337E+01   0.152E-03 0.477E-03 0.478E-03
   -.288E+00 -.291E+00 -.755E+02   0.334E+00 0.340E+00 0.833E+02   -.457E-01 -.483E-01 -.785E+01   0.105E-05 -.316E-05 0.606E-04
   0.103E-01 0.358E+00 -.751E+02   -.996E-02 -.390E+00 0.829E+02   0.173E-03 0.329E-01 -.786E+01   -.441E-06 -.443E-05 -.114E-03
   -.152E+01 -.695E+01 0.560E+02   0.180E+01 0.790E+01 -.631E+02   -.286E+00 -.974E+00 0.706E+01   0.158E-03 0.405E-03 -.293E-03
   -.617E+00 -.219E+00 -.713E+02   0.690E+00 0.278E+00 0.792E+02   -.722E-01 -.577E-01 -.787E+01   0.559E-05 0.636E-05 -.103E-03
   0.195E+02 0.408E+02 -.398E+02   -.222E+02 -.468E+02 0.439E+02   0.265E+01 0.596E+01 -.418E+01   0.319E-03 0.731E-03 -.540E-03
 -----------------------------------------------------------------------------------------------
   -.111E+01 -.223E+01 -.991E+02   0.156E-12 -.213E-12 0.000E+00   0.112E+01 0.224E+01 0.991E+02   -.484E-02 -.114E-01 -.962E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84461      0.68007      0.43214         0.000889      0.000769      0.001272
      2.73096      0.59756      7.40361        -0.005185     -0.001135      0.001796
      2.89761      0.69454     14.24454        -0.000164     -0.000231      0.002126
      1.86774      7.53702      6.39244         0.001966      0.003036      0.001032
      2.00046      7.58016     13.29163        -0.001996      0.001601     -0.001487
      1.87120      7.54829     20.21893        -0.000581      0.000449      0.000923
      7.54683      2.10800      0.43623         0.000893      0.000706      0.001116
      7.61212      2.08487      7.37682         0.004711     -0.000607      0.003213
      7.48737      2.11439     14.26613         0.000333     -0.000050      0.003058
     -2.65925      6.11702      6.37065         0.001024      0.001235     -0.000627
     -2.84835      6.21962     13.26414        -0.000625     -0.001832     -0.002774
     -2.70470      6.12992     20.21301         0.000551      0.000215      0.000207
      3.94351      5.46907      0.43944        -0.000069      0.000831      0.001296
      3.96807      5.54782      7.38512         0.003168      0.002920     -0.001507
      3.95492      5.46369     14.28235        -0.000333      0.003443      0.003211
      0.82331      2.87327      6.41393         0.001807      0.001568      0.001412
      0.77612      2.45027     13.09275         0.002165     -0.006203     -0.009521
      0.82356      2.84025     20.20153         0.000097     -0.000989     -0.000176
      1.94138      7.59185      3.89359        -0.000471      0.001982      0.002178
      2.00454      7.56752     10.79987        -0.009546     -0.003942     -0.001974
      1.94459      7.58510     17.72025         0.000280      0.001024      0.001905
      2.90368      0.72141      2.93394         0.000409      0.001709      0.001522
      2.96492      0.74680      9.88602         0.000433      0.001289      0.000102
      2.87904      0.72093     16.75037        -0.001492      0.002310      0.002356
     -2.75014      6.14411      3.87466         0.002645      0.000208      0.000320
     -2.75987      6.14129     10.78043         0.008589     -0.004627     -0.002176
     -2.74999      6.13835     17.71062        -0.000360     -0.000265      0.001244
      7.46690      2.14742      2.93654         0.000022      0.000809      0.001323
      7.36823      2.22142      9.85595        -0.001171      0.002394      0.001314
      7.48117      2.17997     16.76414        -0.001009      0.000446      0.001432
      0.82669      2.76756      3.90853         0.000683      0.000121      0.002105
      0.85189      2.98669     10.66850         0.005470      0.008217     -0.003209
      0.82559      2.82644     17.69657         0.001071      0.000961      0.000332
      3.95247      5.38288      2.94067         0.000934      0.000469      0.001095
      3.94231      5.42665      9.88848         0.001103      0.008969     -0.002444
      3.94134      5.32967     16.77931         0.000476     -0.003466      0.002230
     -0.84225      4.01886      1.68385        -0.000608     -0.000737      0.000777
     -0.89290      4.06948      8.59984        -0.002592      0.001878      0.000999
     -0.82369      4.00623     15.45114        -0.000571     -0.002289      0.000215
      5.61900      4.25503      5.13609         0.000194      0.001051     -0.000288
      5.69317      4.17735     12.04952        -0.002975     -0.000802     -0.001526
      5.62496      4.24170     18.96911        -0.000651     -0.000488      0.001008
      1.70889      5.51799      1.68993         0.002267      0.000202      0.001189
      1.71850      5.55527      8.60801         0.004026      0.002222     -0.002148
      1.71206      5.54587     15.51748         0.002403      0.001386      0.002230
      3.05870      2.72329      5.15387         0.002196     -0.000262      0.001211
      3.06481      2.69107     11.99628         0.005513      0.001329     -0.001693
      3.06334      2.74329     18.94863         0.001938     -0.000034      0.000123
     -0.85944      6.98927      1.68168         0.000462      0.003765      0.000612
     -0.84950      6.98004      8.63712         0.000335      0.002896     -0.000008
     -0.86523      6.99367     15.51470        -0.001534      0.002887      0.002179
      5.64877      1.28267      5.14842         0.000661      0.004118      0.001430
      5.65833      1.25384     12.03780        -0.001191      0.001736     -0.000523
      5.63934      1.27928     18.95534        -0.000172      0.002042      0.000427
      5.02743      1.02850      1.64319         0.000776      0.001598      0.000212
      4.99495      1.03499      8.47191        -0.000925      0.003905     -0.002997
      5.04025      1.02930     15.50232         0.000275      0.001353      0.000354
     -0.25081      7.24618      5.09756         0.001098      0.002088      0.002568
     -0.14723      7.18869     12.04377        -0.003861      0.002494      0.005569
     -0.24688      7.23866     18.91431         0.000292      0.000983     -0.000160
      6.14933      3.83199      1.63409         0.000483      0.000777      0.000024
      6.11984      3.84236      8.45211        -0.002559      0.001470     -0.002325
      6.15191      3.86693     15.46094        -0.000232      0.000666     -0.001222
     -1.36849      4.41169      5.08623         0.000763      0.000408      0.001198
     -1.35066      4.53909     12.11662        -0.000499     -0.003855      0.004817
     -1.36918      4.43129     18.94027        -0.000071      0.000328      0.000568
      3.15211      3.39779      1.64074         0.000442      0.000639      0.000457
      3.16183      3.44003      8.54158         0.002274      0.002117      0.001358
      3.10280      3.39144     15.42000        -0.001488      0.000795     -0.003421
      1.62211      4.84976      5.10047         0.001148      0.000598      0.000888
      1.60481      4.75366     12.27041         0.001114     -0.001787      0.004844
      1.61561      4.86232     18.94319         0.000013      0.000258      0.001081
      4.77628      8.26573      1.91233         0.000506      0.000906      0.001133
      4.73457      8.22221      9.08827        -0.011762     -0.022943      0.029967
      4.76694      8.26528     15.85569        -0.000421     -0.000165      0.002665
      4.77720      8.25448      5.36763         0.001124      0.001222     -0.002970
      0.08248      0.24688     11.86236        -0.006708     -0.013572     -0.017632
      4.77654      8.26440     19.16317        -0.000010      0.000048      0.000678
      1.19329      2.06448      1.66213        -0.000158      0.001068      0.000203
      1.18427      2.03717      8.56020        -0.000876      0.000516      0.002004
      1.17140      2.02150     15.52128        -0.001431     -0.000306     -0.003069
      3.57559      6.19282      5.10183         0.000093      0.001877     -0.000205
      3.55958      6.12277     12.12050        -0.000189      0.004206      0.002060
      3.57403      6.19035     18.96645        -0.000290      0.000324      0.000138
      2.38476      8.26819      1.66238         0.000418      0.000485      0.000228
      7.10509      0.02222      8.53298        -0.002845      0.002099      0.003641
      7.18780      0.01056     15.54497        -0.000402     -0.000317      0.000222
     -2.38854      8.26524      5.09182         0.000643      0.000804      0.000064
     -2.16350      8.24476     12.04877        -0.004735     -0.000837      0.001118
     -2.37765      8.26782     18.95987        -0.000002      0.000315     -0.000076
      5.96868      6.19444      1.65764         0.000638      0.000990     -0.000059
     -3.45872      6.18597      8.51105         0.009223     -0.000790      0.001534
      5.94190      6.22327     15.53668         0.000406      0.000606     -0.000132
      8.35635      2.05174      5.09549         0.000629      0.000697      0.000856
      7.97528      2.27615     12.04674         0.003544     -0.004192      0.001545
      8.35342      2.07009     18.96254         0.000512      0.000388     -0.000215
      0.01152      5.51406      6.83478         0.001625      0.000796      0.001023
      0.01001      5.57922     13.85170        -0.000590      0.000790      0.001660
      0.00194      5.51979     20.69391         0.000264      0.001060      0.000387
      4.75651      2.78117      6.78643        -0.000144      0.003539     -0.000433
      4.74264      2.73372     13.78834        -0.000171      0.000126     -0.000909
      4.77172      2.74843     20.66580         0.000067      0.000581     -0.000078
      4.77834      2.75236      3.38202         0.000867      0.001052     -0.000213
      4.75534      2.74644     10.25312         0.000990     -0.000162      0.001219
      4.77543      2.78107     17.25681        -0.000357      0.001151     -0.000455
     -0.00388      5.51211      3.36915         0.000301      0.001571      0.000456
      0.04830      5.44200     10.30119         0.000842      0.002026      0.002941
     -0.00304      5.49327     17.24306         0.000039     -0.000285      0.000196
      3.67463      0.24727      1.67224         0.001030     -0.002800     -0.002069
      3.66006      0.23236      8.59247        -0.003628     -0.001264      0.001644
      3.68504      0.25498     15.51567        -0.000998     -0.003345     -0.003092
      1.10444      8.02221      5.12707         0.002609     -0.001286      0.000445
      1.18718      8.00280     12.04183        -0.005029     -0.002347      0.003979
      1.10563      8.02067     18.95525         0.000739     -0.001878     -0.000620
      7.50078      3.04851      1.67193         0.002931      0.002549     -0.000672
      7.47572      3.07658      8.55992         0.007296     -0.000243      0.001368
      7.49073      3.06816     15.49846         0.003269     -0.000558     -0.003424
     -2.71069      5.20781      5.11024         0.002354      0.002314     -0.000486
     -2.74290      5.26034     12.05231         0.005306      0.000476      0.003775
     -2.72121      5.21441     18.96168         0.001602      0.002158      0.000424
      3.15443      4.95989      1.67722        -0.001996      0.002107     -0.000397
      3.16645      5.00324      8.59557        -0.002998      0.007058     -0.000085
      3.14182      4.95033     15.50854        -0.002698      0.002695     -0.001576
      1.61347      3.28763      5.13992        -0.002266      0.000945      0.001742
      1.60837      3.21845     11.99955        -0.005515      0.001458     -0.000183
      1.61669      3.29948     18.95134        -0.002648      0.000415     -0.001458
      4.76679      8.22810      6.34511         0.001012      0.000400      0.000130
      0.40838      1.07307     12.38017        -0.002685     -0.010843     -0.019591
     -4.76963      8.27058     20.14201         0.000224      0.000549     -0.000381
      4.77638      8.26159      2.89059         0.000446      0.000907      0.000757
      0.13396      0.41074     10.86816        -0.011549     -0.028369     -0.017163
     -4.77576      8.27294     16.83529         0.000296      0.000843      0.000514
      4.40008      7.46469      9.61610        -0.004207     -0.017678     -0.027329
 -----------------------------------------------------------------------------------
    total drift:                                0.004319      0.000815     -0.003384


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69392291 eV

  energy  without entropy=     -941.69392291  energy(sigma->0) =     -941.69392291
 
 d Force =-0.1788678E-02[-0.188E-02,-0.170E-02]  d Energy =-0.1784821E-02-0.386E-05
 d Force =-0.1561402E+00[-0.157E+00,-0.155E+00]  d Ewald  =-0.1561644E+00 0.242E-04


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.52431     -4.23511     -0.14401
     -4.23511    -51.32194      0.15529
     -0.14401      0.15529    -49.83290
  FORCES: max atom, RMS     0.039532    0.007160
  FORCE total and by dimension    0.082576    0.029967
  Stress total and by dimension   86.647740   51.321944
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.329E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7235
 eigenvalue spectrum of G is  0.7235  0.7235


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


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

 real space projection operators:
  total allocation   :      61449.09 KBytes
  max/ min on nodes  :       5757.68       4789.20

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.62: real time   11.68


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.2907017E-03  (-0.3980780E-01)
 number of electron     864.0000034 magnetization 
 augmentation part      122.8833854 magnetization 

 Broyden mixing:
  rms(total) = 0.12200E-01    rms(broyden)= 0.12111E-01
  rms(prec ) = 0.12461E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.02251439
  -Hartree energ DENC   =    -17322.55541960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95448108
  PAW double counting   =    101782.45448907  -101778.97663555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61701431
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69421322 eV

  energy without entropy =     -941.69421322  energy(sigma->0) =     -941.69421322


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




----------------------------------------- Iteration   18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8174716E-03  (-0.9149230E-03)
 number of electron     864.0000034 magnetization 
 augmentation part      122.8833020 magnetization 

 Broyden mixing:
  rms(total) = 0.64287E-02    rms(broyden)= 0.64076E-02
  rms(prec ) = 0.67034E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9596
  0.9596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.02251439
  -Hartree energ DENC   =    -17322.56889063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95569170
  PAW double counting   =    101782.79425015  -101779.31735589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.60461211
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69503069 eV

  energy without entropy =     -941.69503069  energy(sigma->0) =     -941.69503069


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




----------------------------------------- Iteration   18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.6702114E-04  (-0.2589236E-04)
 number of electron     864.0000034 magnetization 
 augmentation part      122.8833809 magnetization 

 Broyden mixing:
  rms(total) = 0.40206E-02    rms(broyden)= 0.40180E-02
  rms(prec ) = 0.42011E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6603
  1.0290  2.2916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.02251439
  -Hartree energ DENC   =    -17322.55253937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95496453
  PAW double counting   =    101782.72406652  -101779.24815587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61918557
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69496367 eV

  energy without entropy =     -941.69496367  energy(sigma->0) =     -941.69496367


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




----------------------------------------- Iteration   18(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4044
 total energy-change (2. order) : 0.1240030E-04  (-0.2070177E-04)
 number of electron     864.0000034 magnetization 
 augmentation part      122.8835392 magnetization 

 Broyden mixing:
  rms(total) = 0.12113E-02    rms(broyden)= 0.12095E-02
  rms(prec ) = 0.12878E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3939
  2.2731  0.9542  0.9542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.02251439
  -Hartree energ DENC   =    -17322.53503426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95448151
  PAW double counting   =    101782.54200344  -101779.06781478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63447325
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69495127 eV

  energy without entropy =     -941.69495127  energy(sigma->0) =     -941.69495127


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




----------------------------------------- Iteration   18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4808
 total energy-change (2. order) : 0.5502559E-05  (-0.1029292E-05)
 number of electron     864.0000034 magnetization 
 augmentation part      122.8835137 magnetization 

 Broyden mixing:
  rms(total) = 0.52488E-03    rms(broyden)= 0.52466E-03
  rms(prec ) = 0.55721E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3990
  2.3085  1.1877  1.1877  0.9121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.02251439
  -Hartree energ DENC   =    -17322.53975216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95484671
  PAW double counting   =    101782.57945261  -101779.10536116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63001785
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69494576 eV

  energy without entropy =     -941.69494576  energy(sigma->0) =     -941.69494576


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




----------------------------------------- Iteration   18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.12

 eigenvalue-minimisations  :  3951
 total energy-change (2. order) : 0.1082517E-06  (-0.5830394E-06)
 number of electron     864.0000034 magnetization 
 augmentation part      122.8835137 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.02251439
  -Hartree energ DENC   =    -17322.54208768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95505341
  PAW double counting   =    101782.61599446  -101779.14192669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62786525
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69494566 eV

  energy without entropy =     -941.69494566  energy(sigma->0) =     -941.69494566


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




 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 -71.2487       2 -71.6234       3 -71.5855       4 -71.3751       5 -71.8003
       6 -71.2424       7 -71.2388       8 -71.6151       9 -71.6140      10 -71.4083
      11 -71.7571      12 -71.2561      13 -71.2511      14 -71.5196      15 -71.5951
      16 -71.3738      17 -72.0995      18 -71.2423      19 -71.3324      20 -71.8082
      21 -71.3078      22 -71.2338      23 -71.6431      24 -71.4550      25 -71.3429
      26 -71.7281      27 -71.3177      28 -71.2263      29 -71.7019      30 -71.4358
      31 -71.3331      32 -71.7626      33 -71.3235      34 -71.2357      35 -71.7064
      36 -71.4524      37 -71.4645      38 -71.8108      39 -71.7826      40 -71.6077
      41 -72.0522      42 -71.5195      43 -71.4695      44 -71.7542      45 -71.7478
      46 -71.6133      47 -71.9825      48 -71.5170      49 -71.4679      50 -71.8100
      51 -71.7773      52 -71.5867      53 -72.1182      54 -71.5040      55 -71.4447
      56 -71.8580      57 -71.7143      58 -71.5595      59 -72.1331      60 -71.4882
      61 -71.4409      62 -71.8168      63 -71.7004      64 -71.5557      65 -72.0643
      66 -71.4982      67 -71.4496      68 -71.7722      69 -71.7395      70 -71.5717
      71 -72.0621      72 -71.4936      73 -70.9212      74 -71.4963      75 -71.0931
      76 -71.0774      77 -73.4941      78 -70.9748      79 -44.3440      80 -44.9026
      81 -44.6900      82 -44.4494      83 -45.2651      84 -44.3773      85 -44.3160
      86 -44.7394      87 -44.5274      88 -44.4596      89 -44.9510      90 -44.3798
      91 -44.3180      92 -44.8088      93 -44.5363      94 -44.4447      95 -45.0846
      96 -44.3691      97 -44.8630      98 -44.9160      99 -44.6441     100 -44.7164
     101 -45.0362     102 -44.5680     103 -44.7085     104 -45.0859     105 -44.8072
     106 -44.6124     107 -45.0424     108 -44.7282     109 -86.2835     110 -86.6630
     111 -86.5590     112 -86.3968     113 -86.8856     114 -86.3220     115 -86.2796
     116 -86.6608     117 -86.5648     118 -86.4126     119 -86.8243     120 -86.3323
     121 -86.2866     122 -86.6322     123 -86.5662     124 -86.4106     125 -86.9158
     126 -86.3309     127 -35.8288     128 -36.6356     129 -35.6921     130 -35.6501
     131 -36.5842     132 -35.7222     133 -36.2860
 
 
 
 E-fermi :   2.2598     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3794      2.00000
      2     -36.2292      2.00000
      3     -36.1964      2.00000
      4     -36.1573      2.00000
      5     -36.1516      2.00000
      6     -36.0912      2.00000
      7     -36.0484      2.00000
      8     -36.0165      2.00000
      9     -35.9711      2.00000
     10     -35.9326      2.00000
     11     -35.9171      2.00000
     12     -35.8668      2.00000
     13     -35.8488      2.00000
     14     -35.8463      2.00000
     15     -35.8161      2.00000
     16     -35.8097      2.00000
     17     -35.7579      2.00000
     18     -35.7295      2.00000
     19     -35.6873      2.00000
     20     -35.6625      2.00000
     21     -35.6539      2.00000
     22     -35.5835      2.00000
     23     -35.5737      2.00000
     24     -35.5687      2.00000
     25     -35.5047      2.00000
     26     -35.5016      2.00000
     27     -35.4939      2.00000
     28     -35.4668      2.00000
     29     -35.4433      2.00000
     30     -35.4405      2.00000
     31     -18.6313      2.00000
     32     -18.5855      2.00000
     33     -18.5493      2.00000
     34     -18.4003      2.00000
     35     -18.3567      2.00000
     36     -18.3020      2.00000
     37     -18.2750      2.00000
     38     -18.2520      2.00000
     39     -18.2370      2.00000
     40     -18.1919      2.00000
     41     -18.1311      2.00000
     42     -18.0813      2.00000
     43     -18.0705      2.00000
     44     -18.0686      2.00000
     45     -18.0129      2.00000
     46     -18.0058      2.00000
     47     -17.9790      2.00000
     48     -17.8973      2.00000
     49     -17.8947      2.00000
     50     -17.6748      2.00000
     51     -17.5704      2.00000
     52     -17.5211      2.00000
     53     -17.5177      2.00000
     54     -17.4732      2.00000
     55     -17.4334      2.00000
     56     -17.4157      2.00000
     57     -17.3930      2.00000
     58     -17.3567      2.00000
     59     -17.3421      2.00000
     60     -17.3207      2.00000
     61     -17.3005      2.00000
     62     -17.2888      2.00000
     63     -17.2845      2.00000
     64     -17.2605      2.00000
     65     -17.2407      2.00000
     66     -17.2287      2.00000
     67     -17.1966      2.00000
     68     -17.1781      2.00000
     69     -17.1692      2.00000
     70     -17.1587      2.00000
     71     -17.1523      2.00000
     72     -17.1420      2.00000
     73     -17.1328      2.00000
     74     -17.1298      2.00000
     75     -17.1068      2.00000
     76     -17.0973      2.00000
     77     -17.0885      2.00000
     78     -17.0745      2.00000
     79     -17.0590      2.00000
     80     -17.0547      2.00000
     81     -17.0504      2.00000
     82     -17.0345      2.00000
     83     -17.0225      2.00000
     84     -17.0060      2.00000
     85     -17.0000      2.00000
     86     -16.9876      2.00000
     87     -16.9814      2.00000
     88     -16.9706      2.00000
     89     -16.9624      2.00000
     90     -16.9593      2.00000
     91     -16.9522      2.00000
     92     -16.9468      2.00000
     93     -16.9409      2.00000
     94     -16.9240      2.00000
     95     -16.9062      2.00000
     96     -16.9000      2.00000
     97     -16.8813      2.00000
     98     -16.8752      2.00000
     99     -16.8699      2.00000
    100     -16.8578      2.00000
    101     -16.8422      2.00000
    102     -16.8398      2.00000
    103     -16.8265      2.00000
    104     -16.8241      2.00000
    105     -16.8156      2.00000
    106     -16.8071      2.00000
    107     -16.7964      2.00000
    108     -16.7849      2.00000
    109     -16.7785      2.00000
    110     -16.7576      2.00000
    111     -16.7492      2.00000
    112     -16.7382      2.00000
    113     -16.7142      2.00000
    114     -16.7113      2.00000
    115     -16.7085      2.00000
    116     -16.7048      2.00000
    117     -16.6905      2.00000
    118     -16.6883      2.00000
    119     -16.6734      2.00000
    120     -16.6614      2.00000
    121     -16.6466      2.00000
    122     -16.6338      2.00000
    123     -16.6089      2.00000
    124     -16.6056      2.00000
    125     -16.6017      2.00000
    126     -16.5872      2.00000
    127     -16.5764      2.00000
    128     -16.5733      2.00000
    129     -16.5545      2.00000
    130     -16.5531      2.00000
    131     -16.5403      2.00000
    132     -16.4963      2.00000
    133     -16.4947      2.00000
    134     -16.4654      2.00000
    135     -16.4308      2.00000
    136     -16.4300      2.00000
    137     -16.4112      2.00000
    138     -16.3628      2.00000
    139     -16.3551      2.00000
    140     -15.7582      2.00000
    141     -15.6928      2.00000
    142     -15.6808      2.00000
    143     -15.6527      2.00000
    144     -15.5637      2.00000
    145     -15.5130      2.00000
    146     -15.4662      2.00000
    147     -15.4624      2.00000
    148     -15.4458      2.00000
    149     -15.4348      2.00000
    150     -15.4027      2.00000
    151     -15.3800      2.00000
    152     -15.3539      2.00000
    153     -15.3479      2.00000
    154     -15.3441      2.00000
    155     -15.3294      2.00000
    156     -15.3259      2.00000
    157     -15.2911      2.00000
    158     -15.2654      2.00000
    159     -15.2625      2.00000
    160     -15.2323      2.00000
    161     -15.2064      2.00000
    162     -15.1933      2.00000
    163     -15.1877      2.00000
    164     -15.1815      2.00000
    165     -15.1800      2.00000
    166     -15.1659      2.00000
    167     -15.1460      2.00000
    168     -15.1353      2.00000
    169     -15.1284      2.00000
    170     -15.1207      2.00000
    171     -15.1019      2.00000
    172     -15.0981      2.00000
    173     -15.0749      2.00000
    174     -15.0701      2.00000
    175     -15.0690      2.00000
    176     -15.0160      2.00000
    177     -15.0021      2.00000
    178     -15.0004      2.00000
    179     -14.9792      2.00000
    180     -14.9722      2.00000
    181     -14.9694      2.00000
    182     -14.9414      2.00000
    183     -14.9382      2.00000
    184     -14.9337      2.00000
    185     -14.9298      2.00000
    186     -14.9030      2.00000
    187     -14.8755      2.00000
    188     -14.8701      2.00000
    189     -14.8418      2.00000
    190     -14.8385      2.00000
    191     -14.8365      2.00000
    192     -14.7743      2.00000
    193     -14.7699      2.00000
    194     -14.7554      2.00000
    195     -14.6604      2.00000
    196     -14.6325      2.00000
    197     -14.5381      2.00000
    198     -14.4692      2.00000
    199      -6.2450      2.00000
    200      -5.4940      2.00000
    201      -5.2209      2.00000
    202      -5.1763      2.00000
    203      -5.1755      2.00000
    204      -5.1077      2.00000
    205      -5.0084      2.00000
    206      -4.9880      2.00000
    207      -4.9545      2.00000
    208      -4.9112      2.00000
    209      -4.9027      2.00000
    210      -4.8253      2.00000
    211      -4.7700      2.00000
    212      -4.7575      2.00000
    213      -4.6789      2.00000
    214      -4.6719      2.00000
    215      -4.6559      2.00000
    216      -4.6027      2.00000
    217      -4.6010      2.00000
    218      -3.3761      2.00000
    219      -3.3199      2.00000
    220      -3.3036      2.00000
    221      -3.2131      2.00000
    222      -3.1559      2.00000
    223      -3.0995      2.00000
    224      -3.0820      2.00000
    225      -3.0638      2.00000
    226      -3.0544      2.00000
    227      -2.9810      2.00000
    228      -2.9654      2.00000
    229      -2.9627      2.00000
    230      -2.9305      2.00000
    231      -2.9170      2.00000
    232      -2.9067      2.00000
    233      -2.8715      2.00000
    234      -2.8579      2.00000
    235      -2.8537      2.00000
    236      -2.8315      2.00000
    237      -2.8184      2.00000
    238      -2.7984      2.00000
    239      -2.7855      2.00000
    240      -2.7729      2.00000
    241      -2.7636      2.00000
    242      -2.7466      2.00000
    243      -2.7291      2.00000
    244      -2.7082      2.00000
    245      -2.6770      2.00000
    246      -2.6620      2.00000
    247      -2.6419      2.00000
    248      -2.6397      2.00000
    249      -2.6287      2.00000
    250      -2.6114      2.00000
    251      -2.6031      2.00000
    252      -2.5885      2.00000
    253      -2.5497      2.00000
    254      -2.5352      2.00000
    255      -2.5212      2.00000
    256      -2.5121      2.00000
    257      -2.4971      2.00000
    258      -2.4807      2.00000
    259      -2.4604      2.00000
    260      -2.4544      2.00000
    261      -2.3966      2.00000
    262      -2.3849      2.00000
    263      -2.3788      2.00000
    264      -2.3572      2.00000
    265      -2.3527      2.00000
    266      -2.3376      2.00000
    267      -2.3080      2.00000
    268      -2.2958      2.00000
    269      -2.2888      2.00000
    270      -2.2071      2.00000
    271      -2.2031      2.00000
    272      -2.1982      2.00000
    273      -2.1782      2.00000
    274      -2.1742      2.00000
    275      -2.1682      2.00000
    276      -1.9475      2.00000
    277      -1.6414      2.00000
    278      -1.3348      2.00000
    279      -1.2913      2.00000
    280      -1.2514      2.00000
    281      -1.0792      2.00000
    282      -1.0657      2.00000
    283      -1.0152      2.00000
    284      -0.9715      2.00000
    285      -0.9213      2.00000
    286      -0.9119      2.00000
    287      -0.8814      2.00000
    288      -0.8658      2.00000
    289      -0.8497      2.00000
    290      -0.8260      2.00000
    291      -0.7578      2.00000
    292      -0.7533      2.00000
    293      -0.7179      2.00000
    294      -0.7130      2.00000
    295      -0.6839      2.00000
    296      -0.6542      2.00000
    297      -0.6399      2.00000
    298      -0.6249      2.00000
    299      -0.6079      2.00000
    300      -0.5896      2.00000
    301      -0.5757      2.00000
    302      -0.5632      2.00000
    303      -0.5538      2.00000
    304      -0.5364      2.00000
    305      -0.5182      2.00000
    306      -0.4989      2.00000
    307      -0.4509      2.00000
    308      -0.4364      2.00000
    309      -0.4144      2.00000
    310      -0.4104      2.00000
    311      -0.4045      2.00000
    312      -0.3921      2.00000
    313      -0.3856      2.00000
    314      -0.3786      2.00000
    315      -0.3706      2.00000
    316      -0.3566      2.00000
    317      -0.3170      2.00000
    318      -0.3097      2.00000
    319      -0.2937      2.00000
    320      -0.2845      2.00000
    321      -0.2650      2.00000
    322      -0.2583      2.00000
    323      -0.2332      2.00000
    324      -0.2291      2.00000
    325      -0.1919      2.00000
    326      -0.1837      2.00000
    327      -0.1342      2.00000
    328      -0.1298      2.00000
    329      -0.1199      2.00000
    330      -0.1132      2.00000
    331      -0.1022      2.00000
    332      -0.0975      2.00000
    333      -0.0781      2.00000
    334      -0.0676      2.00000
    335      -0.0361      2.00000
    336      -0.0085      2.00000
    337      -0.0014      2.00000
    338       0.0175      2.00000
    339       0.0645      2.00000
    340       0.0751      2.00000
    341       0.0975      2.00000
    342       0.1451      2.00000
    343       0.1507      2.00000
    344       0.1567      2.00000
    345       0.1753      2.00000
    346       0.2077      2.00000
    347       0.2209      2.00000
    348       0.2262      2.00000
    349       0.2601      2.00000
    350       0.2650      2.00000
    351       0.2699      2.00000
    352       0.2761      2.00000
    353       0.2837      2.00000
    354       0.3079      2.00000
    355       0.3611      2.00000
    356       0.3673      2.00000
    357       0.3783      2.00000
    358       0.3899      2.00000
    359       0.4001      2.00000
    360       0.4311      2.00000
    361       0.4377      2.00000
    362       0.4437      2.00000
    363       0.5075      2.00000
    364       0.5112      2.00000
    365       0.5572      2.00000
    366       0.6348      2.00000
    367       0.6376      2.00000
    368       0.7395      2.00000
    369       0.7673      2.00000
    370       0.7954      2.00000
    371       0.8735      2.00000
    372       0.8956      2.00000
    373       0.9194      2.00000
    374       0.9778      2.00000
    375       0.9923      2.00000
    376       1.0029      2.00000
    377       1.0210      2.00000
    378       1.0304      2.00000
    379       1.0595      2.00000
    380       1.0636      2.00000
    381       1.0892      2.00000
    382       1.1056      2.00000
    383       1.1306      2.00000
    384       1.1539      2.00000
    385       1.1655      2.00000
    386       1.1719      2.00000
    387       1.1923      2.00000
    388       1.1998      2.00000
    389       1.2121      2.00000
    390       1.2303      2.00000
    391       1.2534      2.00000
    392       1.2730      2.00000
    393       1.2831      2.00000
    394       1.2960      2.00000
    395       1.3089      2.00000
    396       1.3172      2.00000
    397       1.3383      2.00000
    398       1.3592      2.00000
    399       1.3984      2.00000
    400       1.4172      2.00000
    401       1.4269      2.00000
    402       1.4433      2.00000
    403       1.4482      2.00000
    404       1.4673      2.00000
    405       1.4727      2.00000
    406       1.4758      2.00000
    407       1.4977      2.00000
    408       1.5118      2.00000
    409       1.5228      2.00000
    410       1.5592      2.00000
    411       1.5673      2.00000
    412       1.5747      2.00000
    413       1.6002      2.00000
    414       1.6099      2.00000
    415       1.6300      2.00000
    416       1.6408      2.00000
    417       1.6580      2.00000
    418       1.6875      2.00000
    419       1.7037      2.00000
    420       1.7261      2.00000
    421       1.7307      2.00000
    422       1.7613      2.00000
    423       1.7658      2.00000
    424       1.8212      2.00000
    425       1.8275      2.00000
    426       1.8486      2.00000
    427       1.9002      2.00000
    428       1.9011      2.00000
    429       1.9234      2.00000
    430       1.9763      2.00000
    431       1.9817      2.00000
    432       1.9955      2.00000
    433       7.0172      0.00000
    434       7.6781      0.00000
    435       7.7312      0.00000
    436       8.1137      0.00000
    437       8.1598      0.00000
    438       8.2577      0.00000
    439       8.3639      0.00000
    440       8.4183      0.00000
    441       8.4431      0.00000
    442       8.4882      0.00000
    443       8.5129      0.00000
    444       8.5343      0.00000
    445       8.5693      0.00000
    446       8.5891      0.00000
    447       8.6073      0.00000
    448       8.6339      0.00000
    449       8.7001      0.00000
    450       8.7035      0.00000
    451       8.7360      0.00000
    452       8.7531      0.00000
    453       8.7692      0.00000
    454       8.7977      0.00000
    455       8.8358      0.00000
    456       8.8500      0.00000
    457       8.8794      0.00000
    458       8.8914      0.00000
    459       8.9153      0.00000
    460       8.9286      0.00000
    461       8.9335      0.00000
    462       8.9384      0.00000
    463       8.9636      0.00000
    464       8.9722      0.00000
    465       8.9875      0.00000
    466       8.9952      0.00000
    467       9.0310      0.00000
    468       9.0527      0.00000
    469       9.0759      0.00000
    470       9.1069      0.00000
    471       9.1338      0.00000
    472       9.1800      0.00000
    473       9.1900      0.00000
    474       9.2108      0.00000
    475       9.2189      0.00000
    476       9.2323      0.00000
    477       9.2343      0.00000
    478       9.2621      0.00000
    479       9.2684      0.00000
    480       9.2921      0.00000
    481       9.2975      0.00000
    482       9.3013      0.00000
    483       9.3134      0.00000
    484       9.3268      0.00000
    485       9.3551      0.00000
    486       9.3841      0.00000
    487       9.3921      0.00000
    488       9.4132      0.00000
    489       9.4339      0.00000
    490       9.4437      0.00000
    491       9.4625      0.00000
    492       9.4678      0.00000
    493       9.4802      0.00000
    494       9.4875      0.00000
    495       9.5049      0.00000
    496       9.5180      0.00000
    497       9.5266      0.00000
    498       9.5529      0.00000
    499       9.5616      0.00000
    500       9.5922      0.00000
    501       9.6093      0.00000
    502       9.6177      0.00000
    503       9.6268      0.00000
    504       9.6414      0.00000
    505       9.6526      0.00000
    506       9.6656      0.00000
    507       9.6776      0.00000
    508       9.6827      0.00000
    509       9.6868      0.00000
    510       9.7142      0.00000
    511       9.7243      0.00000
    512       9.7344      0.00000
    513       9.7591      0.00000
    514       9.7635      0.00000
    515       9.7818      0.00000
    516       9.7977      0.00000
    517       9.8067      0.00000
    518       9.8124      0.00000
    519       9.8283      0.00000
    520       9.8465      0.00000
    521       9.8564      0.00000
    522       9.8755      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3794      2.00000
      2     -36.2292      2.00000
      3     -36.1964      2.00000
      4     -36.1573      2.00000
      5     -36.1516      2.00000
      6     -36.0912      2.00000
      7     -36.0484      2.00000
      8     -36.0165      2.00000
      9     -35.9711      2.00000
     10     -35.9326      2.00000
     11     -35.9171      2.00000
     12     -35.8668      2.00000
     13     -35.8488      2.00000
     14     -35.8463      2.00000
     15     -35.8161      2.00000
     16     -35.8097      2.00000
     17     -35.7579      2.00000
     18     -35.7295      2.00000
     19     -35.6873      2.00000
     20     -35.6625      2.00000
     21     -35.6539      2.00000
     22     -35.5835      2.00000
     23     -35.5737      2.00000
     24     -35.5687      2.00000
     25     -35.5047      2.00000
     26     -35.5016      2.00000
     27     -35.4939      2.00000
     28     -35.4668      2.00000
     29     -35.4434      2.00000
     30     -35.4404      2.00000
     31     -18.6622      2.00000
     32     -18.6113      2.00000
     33     -18.5067      2.00000
     34     -18.4262      2.00000
     35     -18.3447      2.00000
     36     -18.3295      2.00000
     37     -18.2671      2.00000
     38     -18.2474      2.00000
     39     -18.2064      2.00000
     40     -18.1566      2.00000
     41     -18.1251      2.00000
     42     -18.0857      2.00000
     43     -18.0827      2.00000
     44     -18.0509      2.00000
     45     -18.0247      2.00000
     46     -18.0094      2.00000
     47     -17.9759      2.00000
     48     -17.9195      2.00000
     49     -17.8650      2.00000
     50     -17.6344      2.00000
     51     -17.6023      2.00000
     52     -17.5086      2.00000
     53     -17.4957      2.00000
     54     -17.4687      2.00000
     55     -17.4500      2.00000
     56     -17.4346      2.00000
     57     -17.3834      2.00000
     58     -17.3613      2.00000
     59     -17.3334      2.00000
     60     -17.3166      2.00000
     61     -17.3048      2.00000
     62     -17.2806      2.00000
     63     -17.2676      2.00000
     64     -17.2565      2.00000
     65     -17.2291      2.00000
     66     -17.2210      2.00000
     67     -17.2044      2.00000
     68     -17.2015      2.00000
     69     -17.1799      2.00000
     70     -17.1642      2.00000
     71     -17.1544      2.00000
     72     -17.1405      2.00000
     73     -17.1344      2.00000
     74     -17.1277      2.00000
     75     -17.1153      2.00000
     76     -17.1091      2.00000
     77     -17.0977      2.00000
     78     -17.0775      2.00000
     79     -17.0672      2.00000
     80     -17.0599      2.00000
     81     -17.0543      2.00000
     82     -17.0312      2.00000
     83     -17.0252      2.00000
     84     -17.0199      2.00000
     85     -17.0044      2.00000
     86     -16.9895      2.00000
     87     -16.9818      2.00000
     88     -16.9766      2.00000
     89     -16.9666      2.00000
     90     -16.9622      2.00000
     91     -16.9520      2.00000
     92     -16.9417      2.00000
     93     -16.9372      2.00000
     94     -16.9258      2.00000
     95     -16.9099      2.00000
     96     -16.8996      2.00000
     97     -16.8884      2.00000
     98     -16.8757      2.00000
     99     -16.8591      2.00000
    100     -16.8446      2.00000
    101     -16.8410      2.00000
    102     -16.8359      2.00000
    103     -16.8316      2.00000
    104     -16.8220      2.00000
    105     -16.8200      2.00000
    106     -16.8077      2.00000
    107     -16.7956      2.00000
    108     -16.7764      2.00000
    109     -16.7695      2.00000
    110     -16.7631      2.00000
    111     -16.7496      2.00000
    112     -16.7397      2.00000
    113     -16.7317      2.00000
    114     -16.7226      2.00000
    115     -16.7155      2.00000
    116     -16.7118      2.00000
    117     -16.7018      2.00000
    118     -16.6797      2.00000
    119     -16.6666      2.00000
    120     -16.6537      2.00000
    121     -16.6319      2.00000
    122     -16.6261      2.00000
    123     -16.6088      2.00000
    124     -16.6033      2.00000
    125     -16.6000      2.00000
    126     -16.5861      2.00000
    127     -16.5833      2.00000
    128     -16.5705      2.00000
    129     -16.5586      2.00000
    130     -16.5507      2.00000
    131     -16.5380      2.00000
    132     -16.5103      2.00000
    133     -16.4849      2.00000
    134     -16.4690      2.00000
    135     -16.4427      2.00000
    136     -16.4150      2.00000
    137     -16.3976      2.00000
    138     -16.3767      2.00000
    139     -16.3570      2.00000
    140     -15.7518      2.00000
    141     -15.7078      2.00000
    142     -15.6854      2.00000
    143     -15.6108      2.00000
    144     -15.5523      2.00000
    145     -15.5114      2.00000
    146     -15.4932      2.00000
    147     -15.4813      2.00000
    148     -15.4472      2.00000
    149     -15.4150      2.00000
    150     -15.4074      2.00000
    151     -15.3803      2.00000
    152     -15.3727      2.00000
    153     -15.3599      2.00000
    154     -15.3386      2.00000
    155     -15.3238      2.00000
    156     -15.3105      2.00000
    157     -15.2914      2.00000
    158     -15.2669      2.00000
    159     -15.2548      2.00000
    160     -15.2324      2.00000
    161     -15.2218      2.00000
    162     -15.2090      2.00000
    163     -15.1976      2.00000
    164     -15.1904      2.00000
    165     -15.1795      2.00000
    166     -15.1549      2.00000
    167     -15.1528      2.00000
    168     -15.1452      2.00000
    169     -15.1281      2.00000
    170     -15.1192      2.00000
    171     -15.0941      2.00000
    172     -15.0799      2.00000
    173     -15.0675      2.00000
    174     -15.0622      2.00000
    175     -15.0577      2.00000
    176     -15.0487      2.00000
    177     -15.0229      2.00000
    178     -15.0125      2.00000
    179     -15.0047      2.00000
    180     -14.9786      2.00000
    181     -14.9615      2.00000
    182     -14.9528      2.00000
    183     -14.9374      2.00000
    184     -14.9244      2.00000
    185     -14.9010      2.00000
    186     -14.8963      2.00000
    187     -14.8763      2.00000
    188     -14.8638      2.00000
    189     -14.8439      2.00000
    190     -14.8374      2.00000
    191     -14.8034      2.00000
    192     -14.7835      2.00000
    193     -14.7675      2.00000
    194     -14.7455      2.00000
    195     -14.6464      2.00000
    196     -14.6222      2.00000
    197     -14.5272      2.00000
    198     -14.4733      2.00000
    199      -6.2542      2.00000
    200      -5.3843      2.00000
    201      -5.2853      2.00000
    202      -5.2011      2.00000
    203      -5.1220      2.00000
    204      -5.0521      2.00000
    205      -5.0233      2.00000
    206      -4.9920      2.00000
    207      -4.9522      2.00000
    208      -4.9197      2.00000
    209      -4.9031      2.00000
    210      -4.8199      2.00000
    211      -4.8015      2.00000
    212      -4.7758      2.00000
    213      -4.7132      2.00000
    214      -4.6851      2.00000
    215      -4.6671      2.00000
    216      -4.6135      2.00000
    217      -4.5464      2.00000
    218      -3.5856      2.00000
    219      -3.4228      2.00000
    220      -3.3467      2.00000
    221      -3.2669      2.00000
    222      -3.1560      2.00000
    223      -3.1400      2.00000
    224      -3.1216      2.00000
    225      -3.1080      2.00000
    226      -3.0774      2.00000
    227      -3.0328      2.00000
    228      -3.0104      2.00000
    229      -2.9774      2.00000
    230      -2.9737      2.00000
    231      -2.9515      2.00000
    232      -2.9248      2.00000
    233      -2.9093      2.00000
    234      -2.8768      2.00000
    235      -2.8447      2.00000
    236      -2.8381      2.00000
    237      -2.8112      2.00000
    238      -2.7944      2.00000
    239      -2.7667      2.00000
    240      -2.7582      2.00000
    241      -2.7466      2.00000
    242      -2.7403      2.00000
    243      -2.7188      2.00000
    244      -2.7065      2.00000
    245      -2.6801      2.00000
    246      -2.6735      2.00000
    247      -2.6500      2.00000
    248      -2.6218      2.00000
    249      -2.6078      2.00000
    250      -2.6026      2.00000
    251      -2.5820      2.00000
    252      -2.5636      2.00000
    253      -2.5429      2.00000
    254      -2.5280      2.00000
    255      -2.5132      2.00000
    256      -2.5107      2.00000
    257      -2.4964      2.00000
    258      -2.4551      2.00000
    259      -2.4496      2.00000
    260      -2.4041      2.00000
    261      -2.3906      2.00000
    262      -2.3823      2.00000
    263      -2.3627      2.00000
    264      -2.3377      2.00000
    265      -2.3278      2.00000
    266      -2.2895      2.00000
    267      -2.2673      2.00000
    268      -2.2391      2.00000
    269      -2.2254      2.00000
    270      -2.2204      2.00000
    271      -2.1796      2.00000
    272      -2.1463      2.00000
    273      -2.1263      2.00000
    274      -2.0971      2.00000
    275      -2.0644      2.00000
    276      -1.9476      2.00000
    277      -1.6350      2.00000
    278      -1.3390      2.00000
    279      -1.2002      2.00000
    280      -1.0823      2.00000
    281      -1.0774      2.00000
    282      -1.0119      2.00000
    283      -0.9775      2.00000
    284      -0.9545      2.00000
    285      -0.9244      2.00000
    286      -0.8682      2.00000
    287      -0.8256      2.00000
    288      -0.8151      2.00000
    289      -0.8096      2.00000
    290      -0.7744      2.00000
    291      -0.7700      2.00000
    292      -0.7413      2.00000
    293      -0.7182      2.00000
    294      -0.7140      2.00000
    295      -0.6768      2.00000
    296      -0.6679      2.00000
    297      -0.6582      2.00000
    298      -0.6359      2.00000
    299      -0.6172      2.00000
    300      -0.6046      2.00000
    301      -0.5911      2.00000
    302      -0.5713      2.00000
    303      -0.5532      2.00000
    304      -0.5335      2.00000
    305      -0.5169      2.00000
    306      -0.4879      2.00000
    307      -0.4797      2.00000
    308      -0.4547      2.00000
    309      -0.4468      2.00000
    310      -0.4252      2.00000
    311      -0.3929      2.00000
    312      -0.3925      2.00000
    313      -0.3702      2.00000
    314      -0.3662      2.00000
    315      -0.3554      2.00000
    316      -0.3268      2.00000
    317      -0.3180      2.00000
    318      -0.3127      2.00000
    319      -0.3021      2.00000
    320      -0.2929      2.00000
    321      -0.2636      2.00000
    322      -0.2401      2.00000
    323      -0.2354      2.00000
    324      -0.2279      2.00000
    325      -0.2177      2.00000
    326      -0.2065      2.00000
    327      -0.1805      2.00000
    328      -0.1603      2.00000
    329      -0.1554      2.00000
    330      -0.1323      2.00000
    331      -0.1261      2.00000
    332      -0.1106      2.00000
    333      -0.0761      2.00000
    334      -0.0621      2.00000
    335      -0.0521      2.00000
    336      -0.0153      2.00000
    337       0.0003      2.00000
    338       0.0083      2.00000
    339       0.0347      2.00000
    340       0.0389      2.00000
    341       0.0538      2.00000
    342       0.0815      2.00000
    343       0.0890      2.00000
    344       0.1156      2.00000
    345       0.1510      2.00000
    346       0.1588      2.00000
    347       0.1954      2.00000
    348       0.2090      2.00000
    349       0.2151      2.00000
    350       0.2316      2.00000
    351       0.2479      2.00000
    352       0.2765      2.00000
    353       0.2934      2.00000
    354       0.3232      2.00000
    355       0.3288      2.00000
    356       0.3711      2.00000
    357       0.4056      2.00000
    358       0.4141      2.00000
    359       0.4467      2.00000
    360       0.4627      2.00000
    361       0.4773      2.00000
    362       0.5159      2.00000
    363       0.5370      2.00000
    364       0.5683      2.00000
    365       0.6255      2.00000
    366       0.6713      2.00000
    367       0.6912      2.00000
    368       0.7054      2.00000
    369       0.7097      2.00000
    370       0.7446      2.00000
    371       0.8247      2.00000
    372       0.8800      2.00000
    373       0.9150      2.00000
    374       0.9507      2.00000
    375       0.9774      2.00000
    376       0.9875      2.00000
    377       1.0454      2.00000
    378       1.0604      2.00000
    379       1.0739      2.00000
    380       1.0886      2.00000
    381       1.1063      2.00000
    382       1.1206      2.00000
    383       1.1330      2.00000
    384       1.1653      2.00000
    385       1.1958      2.00000
    386       1.2111      2.00000
    387       1.2203      2.00000
    388       1.2381      2.00000
    389       1.2447      2.00000
    390       1.2607      2.00000
    391       1.2683      2.00000
    392       1.2803      2.00000
    393       1.2954      2.00000
    394       1.3135      2.00000
    395       1.3221      2.00000
    396       1.3289      2.00000
    397       1.3503      2.00000
    398       1.3694      2.00000
    399       1.3950      2.00000
    400       1.4028      2.00000
    401       1.4063      2.00000
    402       1.4245      2.00000
    403       1.4445      2.00000
    404       1.4517      2.00000
    405       1.4604      2.00000
    406       1.4645      2.00000
    407       1.4854      2.00000
    408       1.4999      2.00000
    409       1.5087      2.00000
    410       1.5149      2.00000
    411       1.5582      2.00000
    412       1.5612      2.00000
    413       1.5842      2.00000
    414       1.5884      2.00000
    415       1.6018      2.00000
    416       1.6140      2.00000
    417       1.6266      2.00000
    418       1.6469      2.00000
    419       1.6779      2.00000
    420       1.7110      2.00000
    421       1.7216      2.00000
    422       1.7393      2.00000
    423       1.7483      2.00000
    424       1.7624      2.00000
    425       1.7724      2.00000
    426       1.7990      2.00000
    427       1.8288      2.00000
    428       1.8805      2.00000
    429       1.9229      2.00000
    430       1.9371      2.00000
    431       1.9928      2.00000
    432       2.0301      2.00000
    433       7.5980      0.00000
    434       7.9544      0.00000
    435       8.0520      0.00000
    436       8.1021      0.00000
    437       8.1786      0.00000
    438       8.2067      0.00000
    439       8.2848      0.00000
    440       8.3924      0.00000
    441       8.3959      0.00000
    442       8.4509      0.00000
    443       8.4775      0.00000
    444       8.4994      0.00000
    445       8.5516      0.00000
    446       8.6002      0.00000
    447       8.6109      0.00000
    448       8.6416      0.00000
    449       8.6526      0.00000
    450       8.6738      0.00000
    451       8.6941      0.00000
    452       8.7492      0.00000
    453       8.7729      0.00000
    454       8.8053      0.00000
    455       8.8094      0.00000
    456       8.8196      0.00000
    457       8.8481      0.00000
    458       8.8700      0.00000
    459       8.8903      0.00000
    460       8.9118      0.00000
    461       8.9228      0.00000
    462       8.9682      0.00000
    463       8.9879      0.00000
    464       8.9979      0.00000
    465       9.0183      0.00000
    466       9.0525      0.00000
    467       9.0789      0.00000
    468       9.0905      0.00000
    469       9.1116      0.00000
    470       9.1224      0.00000
    471       9.1503      0.00000
    472       9.1578      0.00000
    473       9.1645      0.00000
    474       9.1719      0.00000
    475       9.2024      0.00000
    476       9.2142      0.00000
    477       9.2425      0.00000
    478       9.2504      0.00000
    479       9.2598      0.00000
    480       9.2840      0.00000
    481       9.2888      0.00000
    482       9.2955      0.00000
    483       9.3057      0.00000
    484       9.3282      0.00000
    485       9.3488      0.00000
    486       9.3588      0.00000
    487       9.3679      0.00000
    488       9.3850      0.00000
    489       9.3951      0.00000
    490       9.4104      0.00000
    491       9.4295      0.00000
    492       9.4383      0.00000
    493       9.4523      0.00000
    494       9.4704      0.00000
    495       9.4972      0.00000
    496       9.5052      0.00000
    497       9.5228      0.00000
    498       9.5378      0.00000
    499       9.5402      0.00000
    500       9.5666      0.00000
    501       9.5773      0.00000
    502       9.5837      0.00000
    503       9.5940      0.00000
    504       9.5978      0.00000
    505       9.6195      0.00000
    506       9.6310      0.00000
    507       9.6492      0.00000
    508       9.6582      0.00000
    509       9.6725      0.00000
    510       9.6773      0.00000
    511       9.6866      0.00000
    512       9.7037      0.00000
    513       9.7096      0.00000
    514       9.7303      0.00000
    515       9.7559      0.00000
    516       9.7625      0.00000
    517       9.7934      0.00000
    518       9.8094      0.00000
    519       9.8241      0.00000
    520       9.8333      0.00000
    521       9.8520      0.00000
    522       9.8697      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3794      2.00000
      2     -36.2292      2.00000
      3     -36.1964      2.00000
      4     -36.1573      2.00000
      5     -36.1516      2.00000
      6     -36.0912      2.00000
      7     -36.0484      2.00000
      8     -36.0165      2.00000
      9     -35.9711      2.00000
     10     -35.9326      2.00000
     11     -35.9171      2.00000
     12     -35.8668      2.00000
     13     -35.8488      2.00000
     14     -35.8463      2.00000
     15     -35.8161      2.00000
     16     -35.8097      2.00000
     17     -35.7579      2.00000
     18     -35.7295      2.00000
     19     -35.6873      2.00000
     20     -35.6625      2.00000
     21     -35.6539      2.00000
     22     -35.5835      2.00000
     23     -35.5737      2.00000
     24     -35.5687      2.00000
     25     -35.5047      2.00000
     26     -35.5016      2.00000
     27     -35.4939      2.00000
     28     -35.4668      2.00000
     29     -35.4433      2.00000
     30     -35.4404      2.00000
     31     -18.6698      2.00000
     32     -18.5665      2.00000
     33     -18.5457      2.00000
     34     -18.4147      2.00000
     35     -18.3662      2.00000
     36     -18.3254      2.00000
     37     -18.2605      2.00000
     38     -18.2525      2.00000
     39     -18.2037      2.00000
     40     -18.1594      2.00000
     41     -18.1322      2.00000
     42     -18.0868      2.00000
     43     -18.0754      2.00000
     44     -18.0515      2.00000
     45     -18.0251      2.00000
     46     -18.0047      2.00000
     47     -17.9767      2.00000
     48     -17.9263      2.00000
     49     -17.8642      2.00000
     50     -17.6131      2.00000
     51     -17.5833      2.00000
     52     -17.5263      2.00000
     53     -17.5056      2.00000
     54     -17.4486      2.00000
     55     -17.4304      2.00000
     56     -17.4112      2.00000
     57     -17.4103      2.00000
     58     -17.3623      2.00000
     59     -17.3571      2.00000
     60     -17.3297      2.00000
     61     -17.3154      2.00000
     62     -17.2938      2.00000
     63     -17.2657      2.00000
     64     -17.2484      2.00000
     65     -17.2324      2.00000
     66     -17.2163      2.00000
     67     -17.2048      2.00000
     68     -17.2042      2.00000
     69     -17.1956      2.00000
     70     -17.1650      2.00000
     71     -17.1431      2.00000
     72     -17.1388      2.00000
     73     -17.1327      2.00000
     74     -17.1193      2.00000
     75     -17.1126      2.00000
     76     -17.1050      2.00000
     77     -17.0889      2.00000
     78     -17.0803      2.00000
     79     -17.0708      2.00000
     80     -17.0656      2.00000
     81     -17.0428      2.00000
     82     -17.0358      2.00000
     83     -17.0280      2.00000
     84     -17.0173      2.00000
     85     -17.0007      2.00000
     86     -17.0005      2.00000
     87     -16.9897      2.00000
     88     -16.9790      2.00000
     89     -16.9661      2.00000
     90     -16.9604      2.00000
     91     -16.9482      2.00000
     92     -16.9424      2.00000
     93     -16.9349      2.00000
     94     -16.9241      2.00000
     95     -16.9102      2.00000
     96     -16.8935      2.00000
     97     -16.8888      2.00000
     98     -16.8845      2.00000
     99     -16.8711      2.00000
    100     -16.8513      2.00000
    101     -16.8401      2.00000
    102     -16.8333      2.00000
    103     -16.8314      2.00000
    104     -16.8232      2.00000
    105     -16.8147      2.00000
    106     -16.8053      2.00000
    107     -16.7973      2.00000
    108     -16.7700      2.00000
    109     -16.7671      2.00000
    110     -16.7526      2.00000
    111     -16.7467      2.00000
    112     -16.7414      2.00000
    113     -16.7299      2.00000
    114     -16.7189      2.00000
    115     -16.7115      2.00000
    116     -16.7067      2.00000
    117     -16.7025      2.00000
    118     -16.6938      2.00000
    119     -16.6736      2.00000
    120     -16.6513      2.00000
    121     -16.6378      2.00000
    122     -16.6250      2.00000
    123     -16.6136      2.00000
    124     -16.6014      2.00000
    125     -16.5952      2.00000
    126     -16.5899      2.00000
    127     -16.5826      2.00000
    128     -16.5658      2.00000
    129     -16.5543      2.00000
    130     -16.5519      2.00000
    131     -16.5363      2.00000
    132     -16.5104      2.00000
    133     -16.4886      2.00000
    134     -16.4662      2.00000
    135     -16.4411      2.00000
    136     -16.4097      2.00000
    137     -16.3987      2.00000
    138     -16.3829      2.00000
    139     -16.3527      2.00000
    140     -15.7387      2.00000
    141     -15.6924      2.00000
    142     -15.6799      2.00000
    143     -15.6250      2.00000
    144     -15.5601      2.00000
    145     -15.5065      2.00000
    146     -15.4986      2.00000
    147     -15.4871      2.00000
    148     -15.4408      2.00000
    149     -15.4298      2.00000
    150     -15.4246      2.00000
    151     -15.3863      2.00000
    152     -15.3633      2.00000
    153     -15.3511      2.00000
    154     -15.3470      2.00000
    155     -15.3317      2.00000
    156     -15.3074      2.00000
    157     -15.2880      2.00000
    158     -15.2732      2.00000
    159     -15.2570      2.00000
    160     -15.2241      2.00000
    161     -15.2132      2.00000
    162     -15.2079      2.00000
    163     -15.1943      2.00000
    164     -15.1863      2.00000
    165     -15.1859      2.00000
    166     -15.1628      2.00000
    167     -15.1516      2.00000
    168     -15.1445      2.00000
    169     -15.1218      2.00000
    170     -15.1143      2.00000
    171     -15.1016      2.00000
    172     -15.0840      2.00000
    173     -15.0620      2.00000
    174     -15.0603      2.00000
    175     -15.0554      2.00000
    176     -15.0541      2.00000
    177     -15.0159      2.00000
    178     -15.0124      2.00000
    179     -15.0039      2.00000
    180     -14.9768      2.00000
    181     -14.9631      2.00000
    182     -14.9493      2.00000
    183     -14.9398      2.00000
    184     -14.9196      2.00000
    185     -14.9027      2.00000
    186     -14.9000      2.00000
    187     -14.8795      2.00000
    188     -14.8603      2.00000
    189     -14.8467      2.00000
    190     -14.8391      2.00000
    191     -14.8023      2.00000
    192     -14.7803      2.00000
    193     -14.7705      2.00000
    194     -14.7438      2.00000
    195     -14.6466      2.00000
    196     -14.6226      2.00000
    197     -14.5275      2.00000
    198     -14.4734      2.00000
    199      -6.2517      2.00000
    200      -5.3758      2.00000
    201      -5.2805      2.00000
    202      -5.2252      2.00000
    203      -5.1239      2.00000
    204      -5.0491      2.00000
    205      -5.0123      2.00000
    206      -4.9905      2.00000
    207      -4.9505      2.00000
    208      -4.9234      2.00000
    209      -4.9058      2.00000
    210      -4.8148      2.00000
    211      -4.8016      2.00000
    212      -4.7747      2.00000
    213      -4.7071      2.00000
    214      -4.6874      2.00000
    215      -4.6691      2.00000
    216      -4.6164      2.00000
    217      -4.5477      2.00000
    218      -3.5683      2.00000
    219      -3.3953      2.00000
    220      -3.2883      2.00000
    221      -3.2827      2.00000
    222      -3.1679      2.00000
    223      -3.1501      2.00000
    224      -3.1466      2.00000
    225      -3.1193      2.00000
    226      -3.0776      2.00000
    227      -3.0380      2.00000
    228      -3.0131      2.00000
    229      -2.9769      2.00000
    230      -2.9712      2.00000
    231      -2.9648      2.00000
    232      -2.9619      2.00000
    233      -2.9209      2.00000
    234      -2.8911      2.00000
    235      -2.8804      2.00000
    236      -2.8275      2.00000
    237      -2.8062      2.00000
    238      -2.7973      2.00000
    239      -2.7682      2.00000
    240      -2.7546      2.00000
    241      -2.7411      2.00000
    242      -2.7217      2.00000
    243      -2.7152      2.00000
    244      -2.7079      2.00000
    245      -2.6881      2.00000
    246      -2.6830      2.00000
    247      -2.6621      2.00000
    248      -2.6394      2.00000
    249      -2.6251      2.00000
    250      -2.5985      2.00000
    251      -2.5807      2.00000
    252      -2.5525      2.00000
    253      -2.5351      2.00000
    254      -2.5316      2.00000
    255      -2.5057      2.00000
    256      -2.4936      2.00000
    257      -2.4844      2.00000
    258      -2.4548      2.00000
    259      -2.4213      2.00000
    260      -2.4108      2.00000
    261      -2.3907      2.00000
    262      -2.3846      2.00000
    263      -2.3650      2.00000
    264      -2.3348      2.00000
    265      -2.2975      2.00000
    266      -2.2923      2.00000
    267      -2.2822      2.00000
    268      -2.2339      2.00000
    269      -2.2235      2.00000
    270      -2.2158      2.00000
    271      -2.1744      2.00000
    272      -2.1457      2.00000
    273      -2.1237      2.00000
    274      -2.0991      2.00000
    275      -2.0646      2.00000
    276      -1.9478      2.00000
    277      -1.6351      2.00000
    278      -1.2761      2.00000
    279      -1.1961      2.00000
    280      -1.1152      2.00000
    281      -1.0857      2.00000
    282      -1.0283      2.00000
    283      -0.9623      2.00000
    284      -0.9512      2.00000
    285      -0.9321      2.00000
    286      -0.8704      2.00000
    287      -0.8487      2.00000
    288      -0.8164      2.00000
    289      -0.8106      2.00000
    290      -0.7870      2.00000
    291      -0.7589      2.00000
    292      -0.7356      2.00000
    293      -0.7249      2.00000
    294      -0.7116      2.00000
    295      -0.6924      2.00000
    296      -0.6825      2.00000
    297      -0.6482      2.00000
    298      -0.6237      2.00000
    299      -0.6174      2.00000
    300      -0.6067      2.00000
    301      -0.5742      2.00000
    302      -0.5732      2.00000
    303      -0.5550      2.00000
    304      -0.5336      2.00000
    305      -0.5291      2.00000
    306      -0.4875      2.00000
    307      -0.4694      2.00000
    308      -0.4645      2.00000
    309      -0.4569      2.00000
    310      -0.4285      2.00000
    311      -0.4063      2.00000
    312      -0.4009      2.00000
    313      -0.3693      2.00000
    314      -0.3644      2.00000
    315      -0.3509      2.00000
    316      -0.3328      2.00000
    317      -0.3199      2.00000
    318      -0.3113      2.00000
    319      -0.2970      2.00000
    320      -0.2786      2.00000
    321      -0.2756      2.00000
    322      -0.2448      2.00000
    323      -0.2398      2.00000
    324      -0.2360      2.00000
    325      -0.2183      2.00000
    326      -0.2050      2.00000
    327      -0.1730      2.00000
    328      -0.1559      2.00000
    329      -0.1382      2.00000
    330      -0.1355      2.00000
    331      -0.1325      2.00000
    332      -0.1196      2.00000
    333      -0.0758      2.00000
    334      -0.0598      2.00000
    335      -0.0379      2.00000
    336      -0.0195      2.00000
    337      -0.0035      2.00000
    338       0.0024      2.00000
    339       0.0266      2.00000
    340       0.0434      2.00000
    341       0.0575      2.00000
    342       0.0746      2.00000
    343       0.0856      2.00000
    344       0.1286      2.00000
    345       0.1564      2.00000
    346       0.1753      2.00000
    347       0.1819      2.00000
    348       0.2058      2.00000
    349       0.2218      2.00000
    350       0.2384      2.00000
    351       0.2540      2.00000
    352       0.2718      2.00000
    353       0.3026      2.00000
    354       0.3240      2.00000
    355       0.3311      2.00000
    356       0.3681      2.00000
    357       0.3932      2.00000
    358       0.4161      2.00000
    359       0.4402      2.00000
    360       0.4648      2.00000
    361       0.4849      2.00000
    362       0.5093      2.00000
    363       0.5336      2.00000
    364       0.5644      2.00000
    365       0.6278      2.00000
    366       0.6755      2.00000
    367       0.6867      2.00000
    368       0.7086      2.00000
    369       0.7139      2.00000
    370       0.7670      2.00000
    371       0.8281      2.00000
    372       0.8631      2.00000
    373       0.9190      2.00000
    374       0.9631      2.00000
    375       0.9836      2.00000
    376       1.0161      2.00000
    377       1.0332      2.00000
    378       1.0541      2.00000
    379       1.0765      2.00000
    380       1.0813      2.00000
    381       1.1105      2.00000
    382       1.1177      2.00000
    383       1.1397      2.00000
    384       1.1636      2.00000
    385       1.1840      2.00000
    386       1.2027      2.00000
    387       1.2182      2.00000
    388       1.2310      2.00000
    389       1.2548      2.00000
    390       1.2622      2.00000
    391       1.2735      2.00000
    392       1.2855      2.00000
    393       1.2936      2.00000
    394       1.3175      2.00000
    395       1.3294      2.00000
    396       1.3399      2.00000
    397       1.3563      2.00000
    398       1.3812      2.00000
    399       1.3981      2.00000
    400       1.4023      2.00000
    401       1.4100      2.00000
    402       1.4191      2.00000
    403       1.4288      2.00000
    404       1.4456      2.00000
    405       1.4648      2.00000
    406       1.4730      2.00000
    407       1.4812      2.00000
    408       1.4884      2.00000
    409       1.4964      2.00000
    410       1.5064      2.00000
    411       1.5486      2.00000
    412       1.5568      2.00000
    413       1.5774      2.00000
    414       1.5865      2.00000
    415       1.5981      2.00000
    416       1.6190      2.00000
    417       1.6275      2.00000
    418       1.6685      2.00000
    419       1.6795      2.00000
    420       1.7153      2.00000
    421       1.7245      2.00000
    422       1.7303      2.00000
    423       1.7459      2.00000
    424       1.7613      2.00000
    425       1.7771      2.00000
    426       1.8007      2.00000
    427       1.8290      2.00000
    428       1.8824      2.00000
    429       1.9176      2.00000
    430       1.9392      2.00000
    431       1.9952      2.00000
    432       2.0306      2.00000
    433       7.6242      0.00000
    434       7.9491      0.00000
    435       8.0718      0.00000
    436       8.1165      0.00000
    437       8.1323      0.00000
    438       8.1865      0.00000
    439       8.3072      0.00000
    440       8.3902      0.00000
    441       8.4033      0.00000
    442       8.4319      0.00000
    443       8.4610      0.00000
    444       8.4809      0.00000
    445       8.5231      0.00000
    446       8.5791      0.00000
    447       8.6143      0.00000
    448       8.6192      0.00000
    449       8.6469      0.00000
    450       8.7077      0.00000
    451       8.7373      0.00000
    452       8.7686      0.00000
    453       8.7900      0.00000
    454       8.7957      0.00000
    455       8.8184      0.00000
    456       8.8299      0.00000
    457       8.8509      0.00000
    458       8.9026      0.00000
    459       8.9131      0.00000
    460       8.9172      0.00000
    461       8.9464      0.00000
    462       8.9556      0.00000
    463       8.9718      0.00000
    464       8.9947      0.00000
    465       9.0293      0.00000
    466       9.0429      0.00000
    467       9.0692      0.00000
    468       9.0792      0.00000
    469       9.1043      0.00000
    470       9.1222      0.00000
    471       9.1288      0.00000
    472       9.1402      0.00000
    473       9.1612      0.00000
    474       9.1825      0.00000
    475       9.1954      0.00000
    476       9.2057      0.00000
    477       9.2413      0.00000
    478       9.2440      0.00000
    479       9.2588      0.00000
    480       9.2810      0.00000
    481       9.2857      0.00000
    482       9.3014      0.00000
    483       9.3123      0.00000
    484       9.3270      0.00000
    485       9.3392      0.00000
    486       9.3521      0.00000
    487       9.3615      0.00000
    488       9.3786      0.00000
    489       9.3825      0.00000
    490       9.4080      0.00000
    491       9.4275      0.00000
    492       9.4529      0.00000
    493       9.4598      0.00000
    494       9.4708      0.00000
    495       9.4895      0.00000
    496       9.5039      0.00000
    497       9.5161      0.00000
    498       9.5310      0.00000
    499       9.5457      0.00000
    500       9.5523      0.00000
    501       9.5720      0.00000
    502       9.5830      0.00000
    503       9.5836      0.00000
    504       9.5982      0.00000
    505       9.6168      0.00000
    506       9.6243      0.00000
    507       9.6394      0.00000
    508       9.6544      0.00000
    509       9.6587      0.00000
    510       9.6669      0.00000
    511       9.6851      0.00000
    512       9.6941      0.00000
    513       9.7135      0.00000
    514       9.7360      0.00000
    515       9.7529      0.00000
    516       9.7746      0.00000
    517       9.7923      0.00000
    518       9.8020      0.00000
    519       9.8050      0.00000
    520       9.8434      0.00000
    521       9.8542      0.00000
    522       9.8630      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3794      2.00000
      2     -36.2292      2.00000
      3     -36.1964      2.00000
      4     -36.1573      2.00000
      5     -36.1516      2.00000
      6     -36.0912      2.00000
      7     -36.0484      2.00000
      8     -36.0165      2.00000
      9     -35.9711      2.00000
     10     -35.9326      2.00000
     11     -35.9171      2.00000
     12     -35.8668      2.00000
     13     -35.8488      2.00000
     14     -35.8463      2.00000
     15     -35.8161      2.00000
     16     -35.8097      2.00000
     17     -35.7579      2.00000
     18     -35.7295      2.00000
     19     -35.6873      2.00000
     20     -35.6625      2.00000
     21     -35.6539      2.00000
     22     -35.5835      2.00000
     23     -35.5737      2.00000
     24     -35.5687      2.00000
     25     -35.5047      2.00000
     26     -35.5016      2.00000
     27     -35.4939      2.00000
     28     -35.4668      2.00000
     29     -35.4434      2.00000
     30     -35.4404      2.00000
     31     -18.6512      2.00000
     32     -18.5660      2.00000
     33     -18.5554      2.00000
     34     -18.4293      2.00000
     35     -18.3368      2.00000
     36     -18.3255      2.00000
     37     -18.2704      2.00000
     38     -18.2454      2.00000
     39     -18.2092      2.00000
     40     -18.1630      2.00000
     41     -18.1615      2.00000
     42     -18.0863      2.00000
     43     -18.0766      2.00000
     44     -18.0550      2.00000
     45     -18.0264      2.00000
     46     -18.0038      2.00000
     47     -17.9807      2.00000
     48     -17.9259      2.00000
     49     -17.8620      2.00000
     50     -17.6313      2.00000
     51     -17.5425      2.00000
     52     -17.5120      2.00000
     53     -17.5018      2.00000
     54     -17.4949      2.00000
     55     -17.4549      2.00000
     56     -17.3888      2.00000
     57     -17.3727      2.00000
     58     -17.3467      2.00000
     59     -17.3298      2.00000
     60     -17.3226      2.00000
     61     -17.2997      2.00000
     62     -17.2988      2.00000
     63     -17.2790      2.00000
     64     -17.2740      2.00000
     65     -17.2416      2.00000
     66     -17.2279      2.00000
     67     -17.2070      2.00000
     68     -17.2029      2.00000
     69     -17.1917      2.00000
     70     -17.1731      2.00000
     71     -17.1526      2.00000
     72     -17.1427      2.00000
     73     -17.1308      2.00000
     74     -17.1228      2.00000
     75     -17.1064      2.00000
     76     -17.0996      2.00000
     77     -17.0957      2.00000
     78     -17.0736      2.00000
     79     -17.0672      2.00000
     80     -17.0552      2.00000
     81     -17.0528      2.00000
     82     -17.0402      2.00000
     83     -17.0308      2.00000
     84     -17.0169      2.00000
     85     -17.0043      2.00000
     86     -16.9917      2.00000
     87     -16.9818      2.00000
     88     -16.9757      2.00000
     89     -16.9644      2.00000
     90     -16.9613      2.00000
     91     -16.9581      2.00000
     92     -16.9416      2.00000
     93     -16.9386      2.00000
     94     -16.9240      2.00000
     95     -16.9005      2.00000
     96     -16.8932      2.00000
     97     -16.8858      2.00000
     98     -16.8815      2.00000
     99     -16.8696      2.00000
    100     -16.8611      2.00000
    101     -16.8452      2.00000
    102     -16.8421      2.00000
    103     -16.8317      2.00000
    104     -16.8236      2.00000
    105     -16.8142      2.00000
    106     -16.8084      2.00000
    107     -16.7873      2.00000
    108     -16.7727      2.00000
    109     -16.7640      2.00000
    110     -16.7555      2.00000
    111     -16.7452      2.00000
    112     -16.7434      2.00000
    113     -16.7268      2.00000
    114     -16.7194      2.00000
    115     -16.7142      2.00000
    116     -16.7108      2.00000
    117     -16.7045      2.00000
    118     -16.6858      2.00000
    119     -16.6689      2.00000
    120     -16.6401      2.00000
    121     -16.6398      2.00000
    122     -16.6280      2.00000
    123     -16.6147      2.00000
    124     -16.6050      2.00000
    125     -16.5966      2.00000
    126     -16.5871      2.00000
    127     -16.5839      2.00000
    128     -16.5717      2.00000
    129     -16.5521      2.00000
    130     -16.5492      2.00000
    131     -16.5391      2.00000
    132     -16.5119      2.00000
    133     -16.4834      2.00000
    134     -16.4649      2.00000
    135     -16.4468      2.00000
    136     -16.4120      2.00000
    137     -16.3980      2.00000
    138     -16.3792      2.00000
    139     -16.3543      2.00000
    140     -15.7667      2.00000
    141     -15.6874      2.00000
    142     -15.6586      2.00000
    143     -15.6160      2.00000
    144     -15.5618      2.00000
    145     -15.5114      2.00000
    146     -15.5001      2.00000
    147     -15.4813      2.00000
    148     -15.4532      2.00000
    149     -15.4390      2.00000
    150     -15.4067      2.00000
    151     -15.3756      2.00000
    152     -15.3554      2.00000
    153     -15.3440      2.00000
    154     -15.3385      2.00000
    155     -15.3328      2.00000
    156     -15.3171      2.00000
    157     -15.2899      2.00000
    158     -15.2643      2.00000
    159     -15.2554      2.00000
    160     -15.2346      2.00000
    161     -15.2229      2.00000
    162     -15.2101      2.00000
    163     -15.1929      2.00000
    164     -15.1916      2.00000
    165     -15.1869      2.00000
    166     -15.1600      2.00000
    167     -15.1473      2.00000
    168     -15.1451      2.00000
    169     -15.1314      2.00000
    170     -15.1208      2.00000
    171     -15.0943      2.00000
    172     -15.0835      2.00000
    173     -15.0679      2.00000
    174     -15.0585      2.00000
    175     -15.0543      2.00000
    176     -15.0530      2.00000
    177     -15.0186      2.00000
    178     -15.0130      2.00000
    179     -15.0078      2.00000
    180     -14.9771      2.00000
    181     -14.9667      2.00000
    182     -14.9485      2.00000
    183     -14.9341      2.00000
    184     -14.9258      2.00000
    185     -14.8990      2.00000
    186     -14.8965      2.00000
    187     -14.8822      2.00000
    188     -14.8642      2.00000
    189     -14.8419      2.00000
    190     -14.8387      2.00000
    191     -14.8041      2.00000
    192     -14.7787      2.00000
    193     -14.7715      2.00000
    194     -14.7448      2.00000
    195     -14.6458      2.00000
    196     -14.6222      2.00000
    197     -14.5272      2.00000
    198     -14.4734      2.00000
    199      -6.2461      2.00000
    200      -5.4008      2.00000
    201      -5.2823      2.00000
    202      -5.1889      2.00000
    203      -5.1359      2.00000
    204      -5.0486      2.00000
    205      -5.0071      2.00000
    206      -4.9981      2.00000
    207      -4.9529      2.00000
    208      -4.9228      2.00000
    209      -4.9026      2.00000
    210      -4.8172      2.00000
    211      -4.7955      2.00000
    212      -4.7837      2.00000
    213      -4.7083      2.00000
    214      -4.6893      2.00000
    215      -4.6643      2.00000
    216      -4.6143      2.00000
    217      -4.5472      2.00000
    218      -3.5432      2.00000
    219      -3.3781      2.00000
    220      -3.2951      2.00000
    221      -3.2659      2.00000
    222      -3.1706      2.00000
    223      -3.1476      2.00000
    224      -3.1171      2.00000
    225      -3.0962      2.00000
    226      -3.0667      2.00000
    227      -3.0436      2.00000
    228      -3.0295      2.00000
    229      -3.0058      2.00000
    230      -2.9782      2.00000
    231      -2.9755      2.00000
    232      -2.9435      2.00000
    233      -2.9306      2.00000
    234      -2.8800      2.00000
    235      -2.8572      2.00000
    236      -2.8200      2.00000
    237      -2.8077      2.00000
    238      -2.7701      2.00000
    239      -2.7647      2.00000
    240      -2.7547      2.00000
    241      -2.7439      2.00000
    242      -2.7341      2.00000
    243      -2.7239      2.00000
    244      -2.6983      2.00000
    245      -2.6865      2.00000
    246      -2.6753      2.00000
    247      -2.6495      2.00000
    248      -2.6400      2.00000
    249      -2.6216      2.00000
    250      -2.5986      2.00000
    251      -2.5910      2.00000
    252      -2.5797      2.00000
    253      -2.5503      2.00000
    254      -2.5337      2.00000
    255      -2.5270      2.00000
    256      -2.5117      2.00000
    257      -2.4877      2.00000
    258      -2.4515      2.00000
    259      -2.4337      2.00000
    260      -2.4253      2.00000
    261      -2.4040      2.00000
    262      -2.3858      2.00000
    263      -2.3611      2.00000
    264      -2.3527      2.00000
    265      -2.3313      2.00000
    266      -2.2888      2.00000
    267      -2.2756      2.00000
    268      -2.2411      2.00000
    269      -2.2196      2.00000
    270      -2.2153      2.00000
    271      -2.1790      2.00000
    272      -2.1458      2.00000
    273      -2.1266      2.00000
    274      -2.0956      2.00000
    275      -2.0598      2.00000
    276      -1.9493      2.00000
    277      -1.6348      2.00000
    278      -1.3811      2.00000
    279      -1.2067      2.00000
    280      -1.1005      2.00000
    281      -1.0509      2.00000
    282      -1.0057      2.00000
    283      -0.9878      2.00000
    284      -0.9441      2.00000
    285      -0.9191      2.00000
    286      -0.8580      2.00000
    287      -0.8466      2.00000
    288      -0.8165      2.00000
    289      -0.7965      2.00000
    290      -0.7731      2.00000
    291      -0.7535      2.00000
    292      -0.7357      2.00000
    293      -0.7294      2.00000
    294      -0.7020      2.00000
    295      -0.6895      2.00000
    296      -0.6771      2.00000
    297      -0.6488      2.00000
    298      -0.6429      2.00000
    299      -0.6236      2.00000
    300      -0.6055      2.00000
    301      -0.6033      2.00000
    302      -0.5780      2.00000
    303      -0.5567      2.00000
    304      -0.5374      2.00000
    305      -0.5107      2.00000
    306      -0.4934      2.00000
    307      -0.4685      2.00000
    308      -0.4570      2.00000
    309      -0.4445      2.00000
    310      -0.4411      2.00000
    311      -0.4019      2.00000
    312      -0.3906      2.00000
    313      -0.3662      2.00000
    314      -0.3499      2.00000
    315      -0.3449      2.00000
    316      -0.3291      2.00000
    317      -0.3181      2.00000
    318      -0.3117      2.00000
    319      -0.2966      2.00000
    320      -0.2834      2.00000
    321      -0.2655      2.00000
    322      -0.2473      2.00000
    323      -0.2328      2.00000
    324      -0.2220      2.00000
    325      -0.2191      2.00000
    326      -0.1963      2.00000
    327      -0.1781      2.00000
    328      -0.1640      2.00000
    329      -0.1407      2.00000
    330      -0.1330      2.00000
    331      -0.1214      2.00000
    332      -0.1033      2.00000
    333      -0.0843      2.00000
    334      -0.0715      2.00000
    335      -0.0414      2.00000
    336      -0.0194      2.00000
    337      -0.0103      2.00000
    338       0.0028      2.00000
    339       0.0400      2.00000
    340       0.0539      2.00000
    341       0.0598      2.00000
    342       0.0889      2.00000
    343       0.0972      2.00000
    344       0.1178      2.00000
    345       0.1482      2.00000
    346       0.1823      2.00000
    347       0.1883      2.00000
    348       0.2044      2.00000
    349       0.2170      2.00000
    350       0.2379      2.00000
    351       0.2461      2.00000
    352       0.2741      2.00000
    353       0.2994      2.00000
    354       0.3262      2.00000
    355       0.3316      2.00000
    356       0.3726      2.00000
    357       0.3945      2.00000
    358       0.4176      2.00000
    359       0.4380      2.00000
    360       0.4676      2.00000
    361       0.4841      2.00000
    362       0.5116      2.00000
    363       0.5339      2.00000
    364       0.5626      2.00000
    365       0.6265      2.00000
    366       0.6705      2.00000
    367       0.6925      2.00000
    368       0.7019      2.00000
    369       0.7148      2.00000
    370       0.8001      2.00000
    371       0.8483      2.00000
    372       0.8845      2.00000
    373       0.9192      2.00000
    374       0.9280      2.00000
    375       0.9613      2.00000
    376       1.0070      2.00000
    377       1.0462      2.00000
    378       1.0693      2.00000
    379       1.0819      2.00000
    380       1.0881      2.00000
    381       1.0955      2.00000
    382       1.1128      2.00000
    383       1.1215      2.00000
    384       1.1483      2.00000
    385       1.1931      2.00000
    386       1.2002      2.00000
    387       1.2201      2.00000
    388       1.2290      2.00000
    389       1.2404      2.00000
    390       1.2629      2.00000
    391       1.2705      2.00000
    392       1.2879      2.00000
    393       1.3065      2.00000
    394       1.3199      2.00000
    395       1.3289      2.00000
    396       1.3311      2.00000
    397       1.3435      2.00000
    398       1.3668      2.00000
    399       1.3866      2.00000
    400       1.4023      2.00000
    401       1.4051      2.00000
    402       1.4104      2.00000
    403       1.4344      2.00000
    404       1.4448      2.00000
    405       1.4681      2.00000
    406       1.4775      2.00000
    407       1.4833      2.00000
    408       1.4916      2.00000
    409       1.5082      2.00000
    410       1.5153      2.00000
    411       1.5602      2.00000
    412       1.5631      2.00000
    413       1.5791      2.00000
    414       1.5889      2.00000
    415       1.5976      2.00000
    416       1.6189      2.00000
    417       1.6314      2.00000
    418       1.6485      2.00000
    419       1.6803      2.00000
    420       1.7121      2.00000
    421       1.7142      2.00000
    422       1.7298      2.00000
    423       1.7491      2.00000
    424       1.7640      2.00000
    425       1.7782      2.00000
    426       1.7987      2.00000
    427       1.8250      2.00000
    428       1.8855      2.00000
    429       1.9212      2.00000
    430       1.9391      2.00000
    431       1.9948      2.00000
    432       2.0280      2.00000
    433       7.5583      0.00000
    434       7.9499      0.00000
    435       8.0394      0.00000
    436       8.1028      0.00000
    437       8.1382      0.00000
    438       8.1666      0.00000
    439       8.3326      0.00000
    440       8.3512      0.00000
    441       8.4033      0.00000
    442       8.4314      0.00000
    443       8.4930      0.00000
    444       8.5131      0.00000
    445       8.5383      0.00000
    446       8.5756      0.00000
    447       8.6346      0.00000
    448       8.6497      0.00000
    449       8.6543      0.00000
    450       8.6852      0.00000
    451       8.7412      0.00000
    452       8.7483      0.00000
    453       8.7644      0.00000
    454       8.8003      0.00000
    455       8.8224      0.00000
    456       8.8311      0.00000
    457       8.8511      0.00000
    458       8.8758      0.00000
    459       8.9094      0.00000
    460       8.9287      0.00000
    461       8.9511      0.00000
    462       8.9812      0.00000
    463       8.9840      0.00000
    464       9.0054      0.00000
    465       9.0234      0.00000
    466       9.0452      0.00000
    467       9.0608      0.00000
    468       9.0979      0.00000
    469       9.1004      0.00000
    470       9.1221      0.00000
    471       9.1462      0.00000
    472       9.1581      0.00000
    473       9.1732      0.00000
    474       9.1824      0.00000
    475       9.1983      0.00000
    476       9.2217      0.00000
    477       9.2284      0.00000
    478       9.2390      0.00000
    479       9.2657      0.00000
    480       9.2798      0.00000
    481       9.2957      0.00000
    482       9.2970      0.00000
    483       9.3075      0.00000
    484       9.3256      0.00000
    485       9.3334      0.00000
    486       9.3570      0.00000
    487       9.3711      0.00000
    488       9.3797      0.00000
    489       9.3987      0.00000
    490       9.4214      0.00000
    491       9.4259      0.00000
    492       9.4377      0.00000
    493       9.4535      0.00000
    494       9.4708      0.00000
    495       9.4840      0.00000
    496       9.5059      0.00000
    497       9.5280      0.00000
    498       9.5351      0.00000
    499       9.5500      0.00000
    500       9.5640      0.00000
    501       9.5690      0.00000
    502       9.5753      0.00000
    503       9.5895      0.00000
    504       9.6057      0.00000
    505       9.6150      0.00000
    506       9.6356      0.00000
    507       9.6604      0.00000
    508       9.6688      0.00000
    509       9.6703      0.00000
    510       9.6839      0.00000
    511       9.7010      0.00000
    512       9.7235      0.00000
    513       9.7296      0.00000
    514       9.7420      0.00000
    515       9.7473      0.00000
    516       9.7601      0.00000
    517       9.7795      0.00000
    518       9.7933      0.00000
    519       9.8155      0.00000
    520       9.8407      0.00000
    521       9.8481      0.00000
    522       9.8597      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.543  -0.026   0.070  10.274
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.48000-16744.11627-15826.89373    26.95303    14.89781     2.33025
  Hartree  5550.90994  5650.24935  6121.37758     9.73551    16.74154     5.48896
  E(xc)   -4053.93968 -4053.14239 -4048.91041     0.21721     0.10446     0.00938
  Local   -1866.72026 -2156.02313 -3505.48207   -26.40138   -36.27787    -9.64943
  n-local -2182.82577 -2181.38965 -2199.62771     0.92434     0.16153     0.36037
  augment  1164.27348  1162.57102  1166.16267    -0.81586     0.34858     0.07128
  Kinetic 15137.35305 15106.61319 15079.64265   -14.86595     4.16326     1.23117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.52575   -51.33440   -49.82755    -4.25308     0.13931    -0.15801
  in kB     -47.45202   -50.19853   -48.72501    -4.15898     0.13622    -0.15451
  external pressure =      -48.79 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.414E+01 0.101E+03   -.112E+03 0.533E+01 -.127E+03   0.175E+02 -.947E+01 0.268E+02   0.403E-04 0.125E-03 -.336E-04
   0.101E+03 0.360E+01 0.106E+03   -.120E+03 0.378E+01 -.132E+03   0.194E+02 -.739E+01 0.268E+02   -.275E-03 -.783E-04 0.551E-04
   0.105E+03 0.781E+01 0.905E+02   -.122E+03 0.193E+01 -.117E+03   0.170E+02 -.974E+01 0.263E+02   0.166E-03 0.212E-03 0.828E-03
   -.901E+02 0.204E+01 -.969E+02   0.106E+03 -.131E+02 0.123E+03   -.162E+02 0.110E+02 -.266E+02   0.956E-04 0.304E-03 0.229E-04
   -.108E+03 -.658E+01 -.110E+03   0.126E+03 -.223E+01 0.138E+03   -.174E+02 0.881E+01 -.283E+02   -.399E-03 -.858E-04 0.299E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.914E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.798E-04 0.364E-04 -.963E-04
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.646E+00 0.199E+02 0.267E+02   0.145E-03 0.324E-04 -.924E-05
   -.640E+02 0.846E+02 0.102E+03   0.671E+02 -.105E+03 -.129E+03   -.312E+01 0.209E+02 0.268E+02   0.342E-03 -.908E-04 -.363E-04
   -.674E+02 0.901E+02 0.821E+02   0.674E+02 -.111E+03 -.107E+03   -.563E-02 0.207E+02 0.248E+02   -.175E-03 0.902E-04 0.827E-03
   0.449E+02 -.769E+02 -.905E+02   -.432E+02 0.964E+02 0.117E+03   -.165E+01 -.195E+02 -.261E+02   0.247E-03 0.118E-03 0.912E-04
   0.695E+02 -.916E+02 -.109E+03   -.722E+02 0.112E+03 0.136E+03   0.271E+01 -.207E+02 -.274E+02   0.632E-04 -.430E-03 0.368E-03
   0.453E+02 -.760E+02 -.100E+03   -.445E+02 0.958E+02 0.128E+03   -.791E+00 -.198E+02 -.274E+02   0.898E-04 -.134E-05 -.137E-03
   -.425E+02 -.833E+02 0.998E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.382E-04 0.990E-04 -.173E-05
   -.427E+02 -.897E+02 0.102E+03   0.599E+02 0.101E+03 -.128E+03   -.173E+02 -.118E+02 0.269E+02   -.863E-04 0.114E-03 0.636E-04
   -.505E+02 -.928E+02 0.979E+02   0.679E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   -.701E-04 0.114E-03 0.776E-03
   0.431E+02 0.748E+02 -.102E+03   -.605E+02 -.832E+02 0.129E+03   0.174E+02 0.832E+01 -.268E+02   0.269E-03 0.251E-03 0.819E-04
   0.567E+02 0.826E+02 -.118E+03   -.726E+02 -.946E+02 0.144E+03   0.160E+02 0.119E+02 -.252E+02   0.171E-03 -.287E-04 0.206E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.957E+01 -.274E+02   0.592E-05 -.687E-04 -.187E-03
   -.932E+02 -.377E+01 0.101E+03   0.111E+03 -.558E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.944E-04 0.151E-03 0.497E-03
   -.917E+02 0.604E+01 0.972E+02   0.109E+03 -.157E+02 -.125E+03   -.178E+02 0.968E+01 0.280E+02   -.503E-03 -.456E-03 -.148E-02
   -.917E+02 -.150E+01 0.102E+03   0.109E+03 -.813E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   0.591E-04 0.700E-04 0.199E-03
   0.875E+02 -.893E+00 -.101E+03   -.104E+03 0.116E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.300E-04 0.182E-03 0.410E-03
   0.855E+02 -.281E+01 -.926E+02   -.101E+03 0.144E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   0.237E-03 0.236E-03 -.115E-02
   0.878E+02 0.142E+01 -.989E+02   -.105E+03 0.907E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.493E-04 0.146E-03 0.402E-03
   0.523E+02 -.782E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.591E+00 -.200E+02 0.273E+02   0.317E-03 0.523E-04 0.387E-03
   0.531E+02 -.752E+02 0.936E+02   -.535E+02 0.946E+02 -.122E+03   0.425E+00 -.194E+02 0.284E+02   0.558E-03 -.429E-03 -.140E-02
   0.467E+02 -.768E+02 0.105E+03   -.468E+02 0.964E+02 -.131E+03   0.132E+00 -.196E+02 0.266E+02   0.995E-05 -.527E-04 0.148E-03
   -.439E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.126E+01 0.194E+02 -.271E+02   0.124E-03 0.743E-04 0.378E-03
   -.510E+02 0.769E+02 -.842E+02   0.490E+02 -.959E+02 0.110E+03   0.206E+01 0.190E+02 -.262E+02   -.416E-03 0.407E-04 -.950E-03
   -.459E+02 0.704E+02 -.990E+02   0.453E+02 -.898E+02 0.127E+03   0.569E+00 0.194E+02 -.284E+02   -.729E-04 0.109E-03 0.450E-03
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   -.462E-05 -.800E-04 0.489E-03
   0.515E+02 0.581E+02 0.924E+02   -.690E+02 -.631E+02 -.121E+03   0.176E+02 0.497E+01 0.288E+02   0.796E-03 0.112E-02 -.149E-02
   0.429E+02 0.785E+02 0.106E+03   -.598E+02 -.881E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   0.795E-06 0.180E-03 0.183E-03
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.867E+01 -.271E+02   -.463E-04 0.455E-04 0.375E-03
   -.465E+02 -.650E+02 -.106E+03   0.632E+02 0.726E+02 0.133E+03   -.167E+02 -.756E+01 -.263E+02   -.865E-05 0.145E-02 -.117E-02
   -.403E+02 -.742E+02 -.981E+02   0.578E+02 0.822E+02 0.126E+03   -.176E+02 -.805E+01 -.283E+02   -.241E-04 -.453E-03 0.459E-03
   -.651E+02 -.238E+02 0.574E+00   0.909E+02 0.429E+02 -.510E+00   -.258E+02 -.191E+02 -.633E-01   0.659E-04 -.624E-04 0.217E-03
   -.669E+02 -.239E+02 0.224E+01   0.926E+02 0.440E+02 -.188E+01   -.257E+02 -.201E+02 -.358E+00   -.356E-03 0.312E-03 -.683E-03
   -.737E+02 -.201E+02 0.104E+02   0.999E+02 0.383E+02 -.110E+02   -.261E+02 -.182E+02 0.578E+00   0.155E-03 -.771E-04 0.572E-03
   0.667E+02 0.234E+02 0.202E+01   -.926E+02 -.421E+02 -.204E+01   0.260E+02 0.187E+02 0.118E-01   -.745E-04 0.142E-04 0.355E-03
   0.775E+02 0.174E+02 -.236E+01   -.101E+03 -.390E+02 0.211E+01   0.238E+02 0.215E+02 0.250E+00   -.342E-03 0.185E-05 -.428E-03
   0.617E+02 0.238E+02 -.604E+00   -.874E+02 -.430E+02 0.985E+00   0.257E+02 0.192E+02 -.380E+00   0.160E-04 -.180E-06 -.160E-04
   0.521E+02 -.413E+02 -.126E+01   -.816E+02 0.540E+02 0.138E+01   0.295E+02 -.127E+02 -.117E+00   0.404E-04 0.937E-04 0.270E-03
   0.531E+02 -.404E+02 0.203E+01   -.828E+02 0.531E+02 -.238E+01   0.298E+02 -.127E+02 0.350E+00   0.430E-03 0.510E-03 -.746E-03
   0.517E+02 -.417E+02 0.569E+00   -.808E+02 0.554E+02 0.208E+00   0.291E+02 -.136E+02 -.776E+00   0.531E-04 0.139E-03 0.752E-03
   -.513E+02 0.442E+02 0.861E+00   0.804E+02 -.570E+02 -.136E+01   -.292E+02 0.128E+02 0.497E+00   -.102E-04 0.125E-03 0.555E-03
   -.566E+02 0.232E+02 -.742E+01   0.870E+02 -.350E+02 0.736E+01   -.304E+02 0.118E+02 0.674E-01   0.428E-03 0.503E-03 -.553E-03
   -.518E+02 0.438E+02 0.154E+01   0.813E+02 -.565E+02 -.145E+01   -.295E+02 0.127E+02 -.911E-01   -.326E-05 0.958E-04 -.617E-04
   0.108E+02 0.666E+02 -.316E-01   -.700E+01 -.985E+02 0.130E+00   -.377E+01 0.319E+02 -.984E-01   0.159E-03 0.754E-04 0.191E-03
   -.388E+01 0.671E+02 -.621E+01   0.902E+01 -.994E+02 0.716E+01   -.514E+01 0.323E+02 -.945E+00   0.251E-05 0.910E-04 -.692E-03
   0.176E+02 0.700E+02 -.309E+01   -.144E+02 -.102E+03 0.403E+01   -.321E+01 0.317E+02 -.938E+00   -.513E-04 -.104E-03 0.844E-03
   -.953E+01 -.681E+02 -.143E+01   0.590E+01 0.999E+02 0.151E+01   0.363E+01 -.319E+02 -.844E-01   0.194E-03 0.636E-04 0.508E-03
   0.136E+02 -.564E+02 -.319E+01   -.206E+02 0.877E+02 0.291E+01   0.704E+01 -.313E+02 0.276E+00   -.164E-03 0.483E-04 -.429E-03
   -.960E+01 -.668E+02 0.316E+01   0.574E+01 0.987E+02 -.317E+01   0.386E+01 -.319E+02 0.980E-02   0.614E-04 0.138E-04 -.516E-04
   -.858E+02 0.132E+02 0.215E+01   0.114E+03 0.165E+01 -.281E+01   -.285E+02 -.148E+02 0.653E+00   0.994E-05 0.916E-04 0.127E-03
   -.792E+02 0.848E+01 0.170E+02   0.107E+03 0.713E+01 -.200E+02   -.277E+02 -.156E+02 0.301E+01   -.158E-04 0.415E-03 -.793E-03
   -.875E+02 0.133E+02 -.330E+01   0.116E+03 0.152E+01 0.344E+01   -.289E+02 -.148E+02 -.140E+00   0.407E-04 0.130E-03 0.597E-03
   0.843E+02 -.135E+02 0.257E+01   -.113E+03 -.139E+01 -.334E+01   0.285E+02 0.149E+02 0.775E+00   0.584E-04 0.148E-03 0.556E-03
   0.697E+02 0.755E+01 0.267E+01   -.963E+02 -.242E+02 -.323E+01   0.266E+02 0.166E+02 0.557E+00   0.117E-03 0.297E-03 0.170E-03
   0.854E+02 -.126E+02 0.661E+01   -.114E+03 -.222E+01 -.736E+01   0.283E+02 0.149E+02 0.752E+00   0.342E-04 0.256E-04 -.966E-04
   0.319E+02 -.811E+02 0.389E+01   -.590E+02 0.983E+02 -.476E+01   0.270E+02 -.172E+02 0.866E+00   0.827E-04 0.260E-04 0.114E-03
   0.405E+02 -.756E+02 0.799E+01   -.681E+02 0.922E+02 -.103E+02   0.276E+02 -.166E+02 0.233E+01   -.158E-03 0.106E-04 -.778E-03
   0.319E+02 -.849E+02 0.510E+01   -.591E+02 0.103E+03 -.585E+01   0.273E+02 -.177E+02 0.751E+00   -.289E-04 0.632E-04 0.450E-03
   -.350E+02 0.830E+02 0.199E+01   0.622E+02 -.101E+03 -.256E+01   -.272E+02 0.176E+02 0.573E+00   0.122E-03 0.968E-05 0.415E-03
   -.560E+02 0.555E+02 -.178E+02   0.843E+02 -.692E+02 0.194E+02   -.282E+02 0.137E+02 -.159E+01   -.257E-03 -.209E-03 0.315E-03
   -.317E+02 0.805E+02 0.284E+01   0.587E+02 -.977E+02 -.299E+01   -.270E+02 0.173E+02 0.148E+00   0.405E-04 0.761E-05 -.940E-04
   0.555E+02 0.674E+02 0.221E+01   -.569E+02 -.994E+02 -.302E+01   0.141E+01 0.321E+02 0.809E+00   -.558E-04 0.113E-04 0.168E-03
   0.575E+02 0.676E+02 0.107E+02   -.594E+02 -.996E+02 -.121E+02   0.191E+01 0.319E+02 0.146E+01   0.335E-03 0.158E-03 -.544E-03
   0.627E+02 0.681E+02 0.934E+01   -.648E+02 -.100E+03 -.106E+02   0.214E+01 0.321E+02 0.130E+01   -.128E-03 0.140E-03 0.169E-03
   -.546E+02 -.671E+02 0.376E+01   0.561E+02 0.991E+02 -.490E+01   -.145E+01 -.320E+02 0.114E+01   0.993E-04 -.238E-04 0.452E-03
   -.449E+02 -.639E+02 -.294E+02   0.457E+02 0.956E+02 0.354E+02   -.762E+00 -.317E+02 -.604E+01   0.375E-03 0.572E-05 0.410E-03
   -.532E+02 -.675E+02 0.157E+01   0.546E+02 0.995E+02 -.153E+01   -.136E+01 -.320E+02 -.407E-01   -.478E-04 -.177E-04 -.185E-04
   -.737E-01 0.157E+00 0.301E+02   0.487E-01 -.217E-01 -.630E+02   0.254E-01 -.135E+00 0.329E+02   -.129E-04 0.131E-03 0.357E-03
   -.176E+02 -.375E+02 0.286E+02   0.288E+02 0.625E+02 -.465E+02   -.112E+02 -.250E+02 0.179E+02   -.128E-02 -.220E-02 0.257E-02
   0.399E-03 0.195E+01 0.502E+02   -.402E+00 -.236E+01 -.827E+02   0.401E+00 0.410E+00 0.325E+02   -.855E-04 -.319E-04 0.108E-02
   0.223E-01 -.228E+01 0.231E+02   0.328E+00 0.323E+01 -.561E+02   -.349E+00 -.948E+00 0.329E+02   -.237E-05 0.160E-03 -.263E-03
   0.340E+02 0.770E+02 -.493E+02   -.458E+02 -.106E+03 0.652E+02   0.117E+02 0.294E+02 -.159E+02   -.109E-02 -.204E-02 -.414E-02
   0.277E-01 0.280E+00 0.302E+02   -.262E+00 -.506E+00 -.630E+02   0.235E+00 0.226E+00 0.328E+02   -.275E-04 0.359E-04 -.809E-04
   0.107E+03 0.456E+02 0.271E+01   -.105E+03 -.464E+02 -.271E+01   -.195E+01 0.812E+00 0.605E-04   0.114E-04 0.913E-04 0.442E-03
   0.113E+03 0.581E+02 0.125E+02   -.110E+03 -.576E+02 -.127E+02   -.259E+01 -.494E+00 0.193E+00   0.304E-03 -.528E-04 -.116E-02
   0.115E+03 0.357E+02 0.424E+02   -.113E+03 -.370E+02 -.408E+02   -.189E+01 0.128E+01 -.160E+01   0.280E-04 0.502E-03 0.838E-03
   -.105E+03 -.443E+02 -.348E+01   0.103E+03 0.451E+02 0.311E+01   0.190E+01 -.844E+00 0.370E+00   -.140E-03 -.349E-04 0.296E-03
   -.126E+03 -.656E+02 -.667E+01   0.122E+03 0.647E+02 0.761E+01   0.318E+01 0.921E+00 -.945E+00   -.525E-03 -.883E-03 -.116E-02
   -.107E+03 -.483E+02 0.110E+02   0.105E+03 0.490E+02 -.106E+02   0.200E+01 -.730E+00 -.446E+00   -.380E-04 -.194E-04 -.563E-04
   -.965E+02 0.703E+02 0.291E+01   0.961E+02 -.682E+02 -.291E+01   0.328E+00 -.210E+01 0.372E-02   0.991E-04 -.922E-04 0.367E-03
   -.100E+03 0.642E+02 0.212E+01   0.992E+02 -.622E+02 -.289E+01   0.993E+00 -.201E+01 0.773E+00   0.471E-03 -.261E-03 -.520E-03
   -.103E+03 0.721E+02 0.279E+02   0.103E+03 -.701E+02 -.269E+02   0.229E-01 -.201E+01 -.954E+00   -.280E-03 -.892E-05 0.112E-02
   0.935E+02 -.752E+02 -.337E+01   -.932E+02 0.730E+02 0.295E+01   -.275E+00 0.215E+01 0.412E+00   0.163E-03 0.152E-04 0.460E-03
   0.109E+03 -.445E+02 -.169E+02   -.106E+03 0.425E+02 0.169E+02   -.215E+01 0.198E+01 -.663E-01   0.932E-03 -.298E-04 -.740E-03
   0.928E+02 -.690E+02 0.118E+02   -.925E+02 0.669E+02 -.113E+02   -.345E+00 0.208E+01 -.440E+00   0.363E-04 -.730E-04 0.606E-04
   -.104E+02 -.118E+03 0.374E+01   0.882E+01 0.116E+03 -.373E+01   0.160E+01 0.132E+01 -.119E-01   -.577E-04 -.128E-04 0.212E-03
   0.156E+02 -.116E+03 -.493E+01   -.161E+02 0.114E+03 0.409E+01   0.501E+00 0.210E+01 0.843E+00   -.781E-03 0.280E-03 -.539E-03
   -.142E+02 -.124E+03 0.303E+02   0.124E+02 0.123E+03 -.295E+02   0.182E+01 0.120E+01 -.765E+00   0.134E-03 -.367E-03 0.113E-02
   0.106E+02 0.118E+03 -.595E+01   -.894E+01 -.116E+03 0.551E+01   -.167E+01 -.138E+01 0.447E+00   0.955E-04 -.442E-04 0.478E-03
   -.540E+02 0.105E+03 -.102E+02   0.530E+02 -.103E+03 0.106E+02   0.101E+01 -.256E+01 -.420E+00   -.928E-03 0.614E-03 -.657E-03
   0.119E+02 0.116E+03 0.118E+02   -.103E+02 -.114E+03 -.113E+02   -.160E+01 -.138E+01 -.484E+00   -.283E-04 0.393E-04 0.181E-05
   -.743E+01 0.315E+01 -.574E+02   0.751E+01 -.317E+01 0.571E+02   -.726E-01 0.160E-01 0.316E+00   -.109E-04 0.218E-03 -.249E-03
   0.251E+01 0.186E+02 -.445E+02   -.222E+01 -.186E+02 0.450E+02   -.289E+00 -.221E-01 -.488E+00   0.208E-03 -.170E-03 0.142E-02
   0.180E+00 0.245E+01 -.489E+02   -.136E+00 -.240E+01 0.492E+02   -.436E-01 -.515E-01 -.299E+00   0.299E-04 -.159E-04 -.109E-03
   0.114E+02 0.564E+01 0.440E+02   -.112E+02 -.542E+01 -.446E+02   -.140E+00 -.213E+00 0.609E+00   -.259E-03 0.383E-04 0.395E-03
   0.944E+01 -.131E+02 0.541E+02   -.968E+01 0.130E+02 -.534E+02   0.238E+00 0.676E-01 -.750E+00   0.600E-04 0.216E-03 0.101E-02
   0.974E+00 -.379E+00 0.550E+02   -.935E+00 0.359E+00 -.550E+02   -.387E-01 0.200E-01 -.184E-02   -.599E-04 0.839E-04 -.805E-04
   0.305E+01 -.514E+00 -.621E+02   -.298E+01 0.481E+00 0.618E+02   -.713E-01 0.344E-01 0.306E+00   -.133E-03 0.131E-03 0.630E-03
   0.671E+01 -.178E+02 -.576E+02   -.716E+01 0.177E+02 0.573E+02   0.448E+00 0.171E+00 0.348E+00   -.191E-03 0.273E-03 -.221E-02
   0.203E+01 0.383E+01 -.315E+02   -.192E+01 -.371E+01 0.325E+02   -.111E+00 -.116E+00 -.105E+01   0.963E-04 0.364E-04 0.199E-03
   -.548E+01 0.209E+01 0.437E+02   0.541E+01 -.208E+01 -.442E+02   0.678E-01 -.715E-02 0.537E+00   0.117E-03 0.534E-04 0.662E-03
   -.125E+02 -.107E+02 0.257E+02   0.123E+02 0.102E+02 -.268E+02   0.227E+00 0.546E+00 0.114E+01   0.316E-03 0.275E-03 -.205E-02
   0.302E+01 0.318E+01 0.733E+02   -.291E+01 -.311E+01 -.727E+02   -.111E+00 -.702E-01 -.659E+00   -.984E-04 -.289E-05 0.350E-03
   0.102E+02 0.413E+02 0.982E+00   -.112E+02 -.405E+02 -.871E+00   0.997E+00 -.744E+00 -.111E+00   -.760E-04 -.130E-03 0.664E-04
   0.706E+01 0.368E+02 0.580E+01   -.821E+01 -.363E+02 -.571E+01   0.115E+01 -.432E+00 -.890E-01   0.277E-03 -.470E-04 -.638E-03
   0.113E+02 0.431E+02 -.107E+01   -.124E+02 -.421E+02 0.156E+01   0.101E+01 -.943E+00 -.492E+00   0.230E-03 -.572E-04 0.465E-03
   -.864E+01 -.417E+02 0.172E+01   0.967E+01 0.408E+02 -.181E+01   -.103E+01 0.826E+00 0.920E-01   -.116E-03 -.289E-03 0.588E-04
   -.144E+02 -.311E+02 -.156E+01   0.162E+02 0.301E+02 0.157E+01   -.178E+01 0.101E+01 -.258E-02   0.609E-03 0.325E-04 -.592E-03
   -.862E+01 -.415E+02 0.332E+01   0.969E+01 0.408E+02 -.302E+01   -.107E+01 0.768E+00 -.303E+00   0.969E-06 -.747E-04 -.121E-03
   -.412E+02 -.131E+02 0.149E+01   0.410E+02 0.118E+02 -.139E+01   0.151E+00 0.129E+01 -.101E+00   -.355E-04 -.146E-03 0.511E-04
   -.440E+02 -.751E+01 0.578E+01   0.439E+02 0.660E+01 -.593E+01   0.516E-01 0.912E+00 0.149E+00   -.343E-03 -.262E-03 -.770E-03
   -.463E+02 -.175E+02 0.818E+00   0.457E+02 0.160E+02 -.179E+00   0.546E+00 0.145E+01 -.640E+00   -.101E-03 0.137E-03 0.582E-03
   0.423E+02 0.142E+02 0.351E+01   -.419E+02 -.129E+02 -.369E+01   -.334E+00 -.127E+01 0.180E+00   -.138E-03 -.209E-03 0.258E-03
   0.461E+02 -.674E+00 -.639E+01   -.462E+02 0.272E+01 0.618E+01   0.568E-01 -.204E+01 0.215E+00   -.481E-03 0.827E-04 -.370E-03
   0.402E+02 0.121E+02 0.302E+01   -.401E+02 -.108E+02 -.272E+01   -.134E+00 -.128E+01 -.298E+00   -.807E-05 -.786E-04 -.191E-03
   0.316E+02 -.286E+02 0.301E+00   -.304E+02 0.291E+02 -.186E+00   -.113E+01 -.506E+00 -.114E+00   -.102E-03 -.123E-03 0.295E-04
   0.255E+02 -.250E+02 -.859E+00   -.249E+02 0.257E+02 0.640E-01   -.568E+00 -.684E+00 0.795E+00   -.139E-03 -.626E-03 -.417E-03
   0.327E+02 -.286E+02 0.431E+01   -.316E+02 0.290E+02 -.368E+01   -.112E+01 -.406E+00 -.631E+00   0.506E-04 -.224E-03 0.373E-03
   -.309E+02 0.278E+02 -.370E+00   0.297E+02 -.283E+02 0.234E+00   0.123E+01 0.550E+00 0.139E+00   -.707E-04 -.946E-04 0.183E-04
   -.176E+02 0.176E+02 -.157E+02   0.173E+02 -.178E+02 0.140E+02   0.263E+00 0.215E+00 0.173E+01   -.139E-03 -.359E-04 0.224E-03
   -.307E+02 0.295E+02 0.304E+01   0.295E+02 -.300E+02 -.264E+01   0.116E+01 0.514E+00 -.400E+00   -.538E-04 -.807E-05 -.281E-04
   0.784E+00 0.921E+00 -.775E+02   -.868E+00 -.113E+01 0.854E+02   0.841E-01 0.213E+00 -.783E+01   -.162E-04 0.323E-05 0.151E-04
   -.110E+02 -.181E+02 -.347E+02   0.130E+02 0.229E+02 0.380E+02   -.197E+01 -.486E+01 -.336E+01   0.177E-03 0.539E-03 0.193E-03
   -.290E+00 -.297E+00 -.755E+02   0.336E+00 0.346E+00 0.833E+02   -.459E-01 -.491E-01 -.785E+01   -.463E-05 0.752E-05 -.143E-04
   0.954E-02 0.358E+00 -.751E+02   -.921E-02 -.390E+00 0.829E+02   0.162E-03 0.328E-01 -.786E+01   -.839E-05 0.174E-04 0.556E-04
   -.152E+01 -.691E+01 0.557E+02   0.178E+01 0.783E+01 -.627E+02   -.276E+00 -.946E+00 0.703E+01   -.898E-04 -.158E-03 -.734E-03
   -.627E+00 -.232E+00 -.713E+02   0.701E+00 0.292E+00 0.792E+02   -.732E-01 -.591E-01 -.787E+01   -.111E-04 -.132E-05 0.560E-04
   0.196E+02 0.410E+02 -.392E+02   -.222E+02 -.470E+02 0.433E+02   0.266E+01 0.600E+01 -.412E+01   0.108E-03 0.333E-03 -.305E-03
 -----------------------------------------------------------------------------------------------
   -.105E+01 -.214E+01 -.990E+02   0.625E-12 -.256E-12 0.355E-13   0.105E+01 0.214E+01 0.990E+02   -.462E-03 0.168E-02 0.420E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84467      0.68020      0.43220         0.000721      0.000750      0.000822
      2.73001      0.59730      7.40406        -0.004888     -0.000923      0.001851
      2.89747      0.69450     14.24464        -0.000807     -0.000220      0.001090
      1.86813      7.53749      6.39263         0.002013      0.002942      0.000921
      2.00021      7.58036     13.29159        -0.001184      0.001420     -0.000318
      1.87110      7.54835     20.21906        -0.000608      0.000431      0.000870
      7.54701      2.10810      0.43634         0.000894      0.000535      0.000854
      7.61303      2.08473      7.37738         0.004853     -0.001394      0.002410
      7.48749      2.11417     14.26625         0.000674     -0.000692      0.001812
     -2.65904      6.11729      6.37058         0.001019      0.000606     -0.001410
     -2.84845      6.21957     13.26396        -0.000838     -0.000514     -0.001006
     -2.70458      6.13002     20.21310         0.000572      0.000330      0.000338
      3.94353      5.46928      0.43956         0.000020      0.000984      0.001059
      3.96849      5.54838      7.38501         0.002675      0.002433     -0.001226
      3.95496      5.46436     14.28275        -0.000230      0.003818      0.002323
      0.82354      2.87349      6.41432         0.001387      0.001501      0.001390
      0.77624      2.44889     13.09122         0.000708     -0.007691     -0.007616
      0.82358      2.84011     20.20145         0.000191     -0.000856     -0.000244
      1.94141      7.59211      3.89376         0.000302      0.001685      0.000801
      2.00292      7.56689     10.79974        -0.010108     -0.003684     -0.000534
      1.94473      7.58522     17.72042         0.000575      0.000910      0.001277
      2.90383      0.72161      2.93402         0.001169      0.001171      0.000042
      2.96501      0.74705      9.88620        -0.000392      0.001271      0.001227
      2.87892      0.72122     16.75045        -0.000494      0.001626      0.000555
     -2.74968      6.14422      3.87459         0.002435      0.000477     -0.000386
     -2.75833      6.14052     10.78023         0.008654     -0.005266     -0.000280
     -2.75004      6.13839     17.71072        -0.000291      0.000007      0.000859
      7.46694      2.14762      2.93666        -0.000004      0.001157      0.000537
      7.36805      2.22187      9.85623        -0.000593      0.001428      0.002503
      7.48107      2.18009     16.76423        -0.001042      0.001010      0.000408
      0.82676      2.76757      3.90887         0.000177     -0.000073      0.000977
      0.85268      2.98837     10.66769         0.004921      0.007175     -0.002375
      0.82568      2.82657     17.69645         0.000640      0.000799     -0.000385
      3.95258      5.38297      2.94078         0.000624      0.000369      0.000323
      3.94244      5.42827      9.88819         0.000741      0.007879     -0.002314
      3.94134      5.32906     16.77960         0.000301     -0.003256      0.001616
     -0.84210      4.01898      1.68397        -0.000371     -0.000465      0.000678
     -0.89303      4.07004      8.60005        -0.001879      0.001918      0.001313
     -0.82349      4.00602     15.45107         0.000042     -0.001808     -0.000032
      5.61915      4.25534      5.13601         0.000217      0.000860     -0.000450
      5.69297      4.17755     12.04933        -0.001686      0.000045     -0.001037
      5.62501      4.24176     18.96928        -0.000607     -0.000314      0.001005
      1.70895      5.51814      1.69012         0.001838      0.000461      0.001079
      1.71868      5.55586      8.60772         0.002554      0.002342     -0.001845
      1.71211      5.54626     15.51781         0.001135      0.001827      0.001904
      3.05879      2.72334      5.15407         0.001632     -0.000040      0.000994
      3.06518      2.69145     11.99601         0.003055      0.001655     -0.001080
      3.06338      2.74338     18.94864         0.001527      0.000146      0.000092
     -0.85929      6.98947      1.68176         0.000681      0.002396      0.000437
     -0.84941      6.98032      8.63717         0.000293      0.002711      0.000182
     -0.86544      6.99377     15.51502        -0.001210      0.001447      0.001666
      5.64898      1.28303      5.14863         0.000882      0.003343      0.001213
      5.65822      1.25395     12.03777        -0.001167      0.001443     -0.000108
      5.63936      1.27938     18.95540        -0.000085      0.001611      0.000474
      5.02754      1.02870      1.64321         0.000559      0.001243      0.000005
      4.99454      1.03542      8.47137        -0.001300      0.003431     -0.002411
      5.04016      1.02937     15.50234        -0.000101      0.000823     -0.000042
     -0.25060      7.24650      5.09797         0.001253      0.002036      0.002221
     -0.14807      7.18896     12.04470        -0.003825      0.002259      0.006087
     -0.24687      7.23875     18.91427         0.000244      0.000778     -0.000127
      6.14945      3.83215      1.63409         0.000468      0.000875     -0.000094
      6.11994      3.84238      8.45171        -0.000967      0.000501     -0.001797
      6.15205      3.86700     15.46070         0.000358      0.000373     -0.001443
     -1.36831      4.41178      5.08642         0.000654      0.000557      0.000933
     -1.35054      4.53837     12.11751        -0.000245     -0.003669      0.005124
     -1.36914      4.43136     18.94035        -0.000157      0.000489      0.000624
      3.15214      3.39793      1.64080         0.000401      0.000995      0.000367
      3.16214      3.44077      8.54190         0.001761      0.001125      0.001266
      3.10249      3.39163     15.41939        -0.001468      0.000606     -0.003540
      1.62225      4.84986      5.10063         0.001063      0.000696      0.000535
      1.60493      4.75358     12.27159         0.000447     -0.001771      0.004828
      1.61557      4.86235     18.94336        -0.000035      0.000404      0.000984
      4.77637      8.26588      1.91249         0.000417      0.000764      0.000686
      4.73362      8.22067      9.09236        -0.005424     -0.008890      0.019142
      4.76687      8.26525     15.85598        -0.000358     -0.000063      0.000951
      4.77738      8.25468      5.36739         0.001062      0.001137     -0.001070
      0.08135      0.24461     11.86003        -0.005559     -0.010844     -0.014241
      4.77655      8.26441     19.16320        -0.000012      0.000052      0.000323
      1.19331      2.06465      1.66218         0.000001      0.000997      0.000356
      1.18423      2.03725      8.56064        -0.000718      0.000792      0.001670
      1.17120      2.02141     15.52075        -0.001052     -0.000333     -0.002469
      3.57565      6.19309      5.10182         0.000260      0.001762      0.000104
      3.55962      6.12349     12.12090        -0.000272      0.003799      0.001303
      3.57401      6.19037     18.96649        -0.000190      0.000275      0.000178
      2.38484      8.26834      1.66241         0.000449      0.000663      0.000412
      7.10454      0.02262      8.53362        -0.003122      0.001565      0.003494
      7.18773      0.01053     15.54505        -0.000371     -0.000274      0.000577
     -2.38840      8.26543      5.09180         0.000764      0.000906      0.000086
     -2.16444      8.24472     12.04891        -0.005177     -0.000508      0.000660
     -2.37764      8.26793     18.95985         0.000028      0.000529     -0.000072
      5.96875      6.19459      1.65764         0.000540      0.001017      0.000120
     -3.45710      6.18581      8.51132         0.008807     -0.001192      0.001261
      5.94191      6.22334     15.53671         0.000196      0.000547      0.000187
      8.35640      2.05186      5.09560         0.000578      0.000632      0.000847
      7.97589      2.27534     12.04695         0.003553     -0.004236      0.001158
      8.35346      2.07014     18.96250         0.000392      0.000394     -0.000097
      0.01182      5.51422      6.83492         0.001540      0.000834      0.000985
      0.00987      5.57943     13.85202        -0.000513      0.000630      0.001715
      0.00199      5.51997     20.69395         0.000308      0.001058      0.000343
      4.75647      2.78184      6.78638        -0.000162      0.003483     -0.000263
      4.74262      2.73376     13.78816        -0.000314      0.000251     -0.000943
      4.77174      2.74853     20.66578         0.000061      0.000614     -0.000093
      4.77849      2.75254      3.38200         0.000787      0.000964      0.000039
      4.75554      2.74643     10.25330         0.000877      0.000138      0.000972
      4.77535      2.78129     17.25675        -0.000378      0.001193     -0.000282
     -0.00383      5.51239      3.36927         0.000343      0.001556      0.000808
      0.04846      5.44233     10.30169         0.000807      0.002152      0.002552
     -0.00301      5.49320     17.24315         0.000037     -0.000238      0.000646
      3.67475      0.24742      1.67226         0.000304     -0.000615     -0.000071
      3.65982      0.23258      8.59254        -0.002378     -0.001446      0.000501
      3.68492      0.25506     15.51575        -0.001401     -0.001105     -0.000106
      1.10467      8.02254      5.12732         0.001264     -0.000144      0.001876
      1.18646      8.00281     12.04208        -0.004751     -0.002163      0.001075
      1.10565      8.02076     18.95531         0.000214     -0.001075     -0.000032
      7.50091      3.04867      1.67199         0.002344      0.001607      0.000219
      7.47594      3.07677      8.56009         0.004909      0.001961      0.001146
      7.49081      3.06811     15.49839         0.001843     -0.000590     -0.000901
     -2.71046      5.20800      5.11021         0.002495      0.002120      0.001056
     -2.74253      5.25998     12.05247         0.003864     -0.000763     -0.000192
     -2.72118      5.21448     18.96179         0.001504      0.001494      0.000564
      3.15448      4.96005      1.67732        -0.001143      0.001443      0.000422
      3.16664      5.00398      8.59542        -0.000968      0.007547     -0.000269
      3.14174      4.95047     15.50861        -0.001320      0.002275     -0.000466
      1.61354      3.28772      5.14017        -0.000821      0.001257      0.002214
      1.60857      3.21860     11.99934        -0.001509      0.001639     -0.002656
      1.61669      3.29949     18.95129        -0.001739      0.000397     -0.000422
      4.76697      8.22817      6.34490         0.001005      0.000403     -0.001736
      0.40791      1.07111     12.37619        -0.003518     -0.012713     -0.020370
     -4.76959      8.27068     20.14203         0.000240      0.000607      0.000056
      4.77647      8.26175      2.89074         0.000463      0.000945      0.001202
      0.13172      0.40520     10.86445        -0.011334     -0.027556     -0.017603
     -4.77572      8.27307     16.83554         0.000339      0.000921      0.001832
      4.39800      7.45877      9.61289        -0.008838     -0.028043     -0.018159
 -----------------------------------------------------------------------------------
    total drift:                                0.003723     -0.002989     -0.007410


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69494566 eV

  energy  without entropy=     -941.69494566  energy(sigma->0) =     -941.69494566
 
 d Force = 0.1020969E-02[ 0.993E-03, 0.105E-02]  d Energy = 0.1022742E-02-0.177E-05
 d Force = 0.1523653E+00[ 0.152E+00, 0.153E+00]  d Ewald  = 0.1523689E+00-0.361E-05


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.52575     -4.25308     -0.15801
     -4.25308    -51.33440      0.13931
     -0.15801      0.13931    -49.82755
  FORCES: max atom, RMS     0.034607    0.006286
  FORCE total and by dimension    0.072490    0.028043
  Stress total and by dimension   86.654599   51.334401
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.254E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.8981
 eigenvalue spectrum of G is  0.8981


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


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

 real space projection operators:
  total allocation   :      61450.48 KBytes
  max/ min on nodes  :       5758.31       4789.41

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   10.00: real time   10.06


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


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

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.3289416E-03  (-0.1838998E-01)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8834764 magnetization 

 Broyden mixing:
  rms(total) = 0.88794E-02    rms(broyden)= 0.88231E-02
  rms(prec ) = 0.90587E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.13413467
  -Hartree energ DENC   =    -17322.43380821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95434879
  PAW double counting   =    101782.60536990  -101779.13118882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62426218
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69527470 eV

  energy without entropy =     -941.69527470  energy(sigma->0) =     -941.69527470


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




----------------------------------------- Iteration   19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3910019E-03  (-0.4381908E-03)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8834038 magnetization 

 Broyden mixing:
  rms(total) = 0.44830E-02    rms(broyden)= 0.44689E-02
  rms(prec ) = 0.46723E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9775
  0.9775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.13413467
  -Hartree energ DENC   =    -17322.44128925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95500072
  PAW double counting   =    101783.30465309  -101779.83094772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61734835
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69566571 eV

  energy without entropy =     -941.69566571  energy(sigma->0) =     -941.69566571


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




----------------------------------------- Iteration   19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) : 0.3269843E-04  (-0.1320586E-04)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8834727 magnetization 

 Broyden mixing:
  rms(total) = 0.27704E-02    rms(broyden)= 0.27685E-02
  rms(prec ) = 0.28934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6354
  1.0214  2.2494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.13413467
  -Hartree energ DENC   =    -17322.42932452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95439643
  PAW double counting   =    101783.32555632  -101779.85245578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62807126
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69563301 eV

  energy without entropy =     -941.69563301  energy(sigma->0) =     -941.69563301


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




----------------------------------------- Iteration   19(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4090
 total energy-change (2. order) : 0.5514594E-05  (-0.9228035E-05)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8835796 magnetization 

 Broyden mixing:
  rms(total) = 0.81007E-03    rms(broyden)= 0.80881E-03
  rms(prec ) = 0.86221E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4047
  2.2549  0.9796  0.9796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.13413467
  -Hartree energ DENC   =    -17322.41864171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95408971
  PAW double counting   =    101783.32673783  -101779.85475348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63732565
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69562749 eV

  energy without entropy =     -941.69562749  energy(sigma->0) =     -941.69562749


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




----------------------------------------- Iteration   19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.20

 eigenvalue-minimisations  :  4220
 total energy-change (2. order) : 0.2423345E-05  (-0.6218108E-06)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8835646 magnetization 

 Broyden mixing:
  rms(total) = 0.33548E-03    rms(broyden)= 0.33533E-03
  rms(prec ) = 0.35786E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4007
  2.3342  1.1760  1.1760  0.9165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.13413467
  -Hartree energ DENC   =    -17322.42114986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95431259
  PAW double counting   =    101783.36493244  -101779.89303439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63495165
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69562507 eV

  energy without entropy =     -941.69562507  energy(sigma->0) =     -941.69562507


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




----------------------------------------- Iteration   19(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.56: real time    0.56
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.92: real time    0.92

 eigenvalue-minimisations  :  2839
 total energy-change (2. order) : 0.1631270E-07  (-0.2367513E-06)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8835646 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.13413467
  -Hartree energ DENC   =    -17322.42225304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95443780
  PAW double counting   =    101783.40333622  -101779.93146921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63394263
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69562505 eV

  energy without entropy =     -941.69562505  energy(sigma->0) =     -941.69562505


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




 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 -71.2483       2 -71.6249       3 -71.5843       4 -71.3764       5 -71.7998
       6 -71.2420       7 -71.2381       8 -71.6160       9 -71.6130      10 -71.4104
      11 -71.7559      12 -71.2560      13 -71.2504      14 -71.5207      15 -71.5944
      16 -71.3754      17 -72.0968      18 -71.2423      19 -71.3328      20 -71.8090
      21 -71.3076      22 -71.2339      23 -71.6437      24 -71.4543      25 -71.3433
      26 -71.7292      27 -71.3175      28 -71.2259      29 -71.7025      30 -71.4350
      31 -71.3334      32 -71.7628      33 -71.3233      34 -71.2354      35 -71.7092
      36 -71.4516      37 -71.4651      38 -71.8140      39 -71.7824      40 -71.6075
      41 -72.0505      42 -71.5180      43 -71.4700      44 -71.7568      45 -71.7476
      46 -71.6134      47 -71.9803      48 -71.5156      49 -71.4683      50 -71.8131
      51 -71.7770      52 -71.5864      53 -72.1167      54 -71.5026      55 -71.4438
      56 -71.8586      57 -71.7128      58 -71.5611      59 -72.1335      60 -71.4882
      61 -71.4399      62 -71.8175      63 -71.6990      64 -71.5568      65 -72.0638
      66 -71.4982      67 -71.4490      68 -71.7715      69 -71.7381      70 -71.5730
      71 -72.0615      72 -71.4934      73 -70.9211      74 -71.4973      75 -71.0925
      76 -71.0784      77 -73.4893      78 -70.9745      79 -44.3442      80 -44.9058
      81 -44.6898      82 -44.4499      83 -45.2651      84 -44.3768      85 -44.3158
      86 -44.7407      87 -44.5267      88 -44.4605      89 -44.9507      90 -44.3796
      91 -44.3178      92 -44.8116      93 -44.5357      94 -44.4453      95 -45.0837
      96 -44.3688      97 -44.8651      98 -44.9152      99 -44.6445     100 -44.7159
     101 -45.0347     102 -44.5668     103 -44.7081     104 -45.0851     105 -44.8061
     106 -44.6136     107 -45.0447     108 -44.7281     109 -86.2831     110 -86.6646
     111 -86.5580     112 -86.3976     113 -86.8852     114 -86.3215     115 -86.2792
     116 -86.6623     117 -86.5638     118 -86.4133     119 -86.8237     120 -86.3318
     121 -86.2861     122 -86.6338     123 -86.5654     124 -86.4116     125 -86.9144
     126 -86.3305     127 -35.8313     128 -36.6400     129 -35.6917     130 -35.6496
     131 -36.5676     132 -35.7204     133 -36.2793
 
 
 
 E-fermi :   2.2593     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3794      2.00000
      2     -36.2284      2.00000
      3     -36.1957      2.00000
      4     -36.1595      2.00000
      5     -36.1501      2.00000
      6     -36.0909      2.00000
      7     -36.0477      2.00000
      8     -36.0196      2.00000
      9     -35.9732      2.00000
     10     -35.9353      2.00000
     11     -35.9160      2.00000
     12     -35.8682      2.00000
     13     -35.8483      2.00000
     14     -35.8463      2.00000
     15     -35.8157      2.00000
     16     -35.8094      2.00000
     17     -35.7583      2.00000
     18     -35.7305      2.00000
     19     -35.6860      2.00000
     20     -35.6618      2.00000
     21     -35.6532      2.00000
     22     -35.5844      2.00000
     23     -35.5742      2.00000
     24     -35.5693      2.00000
     25     -35.5044      2.00000
     26     -35.5011      2.00000
     27     -35.4935      2.00000
     28     -35.4670      2.00000
     29     -35.4432      2.00000
     30     -35.4403      2.00000
     31     -18.6311      2.00000
     32     -18.5839      2.00000
     33     -18.5489      2.00000
     34     -18.4010      2.00000
     35     -18.3577      2.00000
     36     -18.3013      2.00000
     37     -18.2747      2.00000
     38     -18.2511      2.00000
     39     -18.2363      2.00000
     40     -18.1909      2.00000
     41     -18.1318      2.00000
     42     -18.0820      2.00000
     43     -18.0711      2.00000
     44     -18.0683      2.00000
     45     -18.0125      2.00000
     46     -18.0055      2.00000
     47     -17.9788      2.00000
     48     -17.8972      2.00000
     49     -17.8946      2.00000
     50     -17.6743      2.00000
     51     -17.5703      2.00000
     52     -17.5208      2.00000
     53     -17.5175      2.00000
     54     -17.4737      2.00000
     55     -17.4333      2.00000
     56     -17.4155      2.00000
     57     -17.3932      2.00000
     58     -17.3571      2.00000
     59     -17.3419      2.00000
     60     -17.3205      2.00000
     61     -17.3003      2.00000
     62     -17.2894      2.00000
     63     -17.2844      2.00000
     64     -17.2610      2.00000
     65     -17.2411      2.00000
     66     -17.2293      2.00000
     67     -17.1968      2.00000
     68     -17.1781      2.00000
     69     -17.1698      2.00000
     70     -17.1585      2.00000
     71     -17.1530      2.00000
     72     -17.1423      2.00000
     73     -17.1328      2.00000
     74     -17.1305      2.00000
     75     -17.1080      2.00000
     76     -17.0983      2.00000
     77     -17.0885      2.00000
     78     -17.0756      2.00000
     79     -17.0592      2.00000
     80     -17.0547      2.00000
     81     -17.0505      2.00000
     82     -17.0338      2.00000
     83     -17.0221      2.00000
     84     -17.0063      2.00000
     85     -17.0009      2.00000
     86     -16.9875      2.00000
     87     -16.9816      2.00000
     88     -16.9713      2.00000
     89     -16.9629      2.00000
     90     -16.9595      2.00000
     91     -16.9524      2.00000
     92     -16.9466      2.00000
     93     -16.9409      2.00000
     94     -16.9244      2.00000
     95     -16.9067      2.00000
     96     -16.9000      2.00000
     97     -16.8815      2.00000
     98     -16.8750      2.00000
     99     -16.8698      2.00000
    100     -16.8575      2.00000
    101     -16.8420      2.00000
    102     -16.8400      2.00000
    103     -16.8268      2.00000
    104     -16.8245      2.00000
    105     -16.8157      2.00000
    106     -16.8071      2.00000
    107     -16.7970      2.00000
    108     -16.7849      2.00000
    109     -16.7784      2.00000
    110     -16.7575      2.00000
    111     -16.7491      2.00000
    112     -16.7376      2.00000
    113     -16.7145      2.00000
    114     -16.7117      2.00000
    115     -16.7089      2.00000
    116     -16.7051      2.00000
    117     -16.6908      2.00000
    118     -16.6884      2.00000
    119     -16.6732      2.00000
    120     -16.6612      2.00000
    121     -16.6464      2.00000
    122     -16.6335      2.00000
    123     -16.6089      2.00000
    124     -16.6057      2.00000
    125     -16.6014      2.00000
    126     -16.5871      2.00000
    127     -16.5764      2.00000
    128     -16.5732      2.00000
    129     -16.5543      2.00000
    130     -16.5529      2.00000
    131     -16.5399      2.00000
    132     -16.4968      2.00000
    133     -16.4951      2.00000
    134     -16.4654      2.00000
    135     -16.4305      2.00000
    136     -16.4297      2.00000
    137     -16.4112      2.00000
    138     -16.3628      2.00000
    139     -16.3550      2.00000
    140     -15.7571      2.00000
    141     -15.6916      2.00000
    142     -15.6796      2.00000
    143     -15.6515      2.00000
    144     -15.5643      2.00000
    145     -15.5132      2.00000
    146     -15.4665      2.00000
    147     -15.4635      2.00000
    148     -15.4468      2.00000
    149     -15.4365      2.00000
    150     -15.4035      2.00000
    151     -15.3809      2.00000
    152     -15.3535      2.00000
    153     -15.3480      2.00000
    154     -15.3437      2.00000
    155     -15.3295      2.00000
    156     -15.3259      2.00000
    157     -15.2916      2.00000
    158     -15.2658      2.00000
    159     -15.2627      2.00000
    160     -15.2324      2.00000
    161     -15.2061      2.00000
    162     -15.1925      2.00000
    163     -15.1875      2.00000
    164     -15.1816      2.00000
    165     -15.1800      2.00000
    166     -15.1652      2.00000
    167     -15.1456      2.00000
    168     -15.1349      2.00000
    169     -15.1280      2.00000
    170     -15.1203      2.00000
    171     -15.1018      2.00000
    172     -15.0978      2.00000
    173     -15.0750      2.00000
    174     -15.0701      2.00000
    175     -15.0689      2.00000
    176     -15.0161      2.00000
    177     -15.0026      2.00000
    178     -15.0011      2.00000
    179     -14.9799      2.00000
    180     -14.9729      2.00000
    181     -14.9698      2.00000
    182     -14.9414      2.00000
    183     -14.9383      2.00000
    184     -14.9338      2.00000
    185     -14.9298      2.00000
    186     -14.9029      2.00000
    187     -14.8756      2.00000
    188     -14.8700      2.00000
    189     -14.8415      2.00000
    190     -14.8382      2.00000
    191     -14.8363      2.00000
    192     -14.7743      2.00000
    193     -14.7698      2.00000
    194     -14.7552      2.00000
    195     -14.6594      2.00000
    196     -14.6337      2.00000
    197     -14.5377      2.00000
    198     -14.4689      2.00000
    199      -6.2439      2.00000
    200      -5.4937      2.00000
    201      -5.2207      2.00000
    202      -5.1764      2.00000
    203      -5.1753      2.00000
    204      -5.1072      2.00000
    205      -5.0095      2.00000
    206      -4.9892      2.00000
    207      -4.9548      2.00000
    208      -4.9105      2.00000
    209      -4.9018      2.00000
    210      -4.8253      2.00000
    211      -4.7707      2.00000
    212      -4.7581      2.00000
    213      -4.6787      2.00000
    214      -4.6717      2.00000
    215      -4.6557      2.00000
    216      -4.6023      2.00000
    217      -4.6007      2.00000
    218      -3.3749      2.00000
    219      -3.3201      2.00000
    220      -3.3026      2.00000
    221      -3.2149      2.00000
    222      -3.1557      2.00000
    223      -3.0999      2.00000
    224      -3.0823      2.00000
    225      -3.0629      2.00000
    226      -3.0541      2.00000
    227      -2.9803      2.00000
    228      -2.9651      2.00000
    229      -2.9630      2.00000
    230      -2.9307      2.00000
    231      -2.9172      2.00000
    232      -2.9063      2.00000
    233      -2.8720      2.00000
    234      -2.8578      2.00000
    235      -2.8536      2.00000
    236      -2.8317      2.00000
    237      -2.8183      2.00000
    238      -2.7981      2.00000
    239      -2.7853      2.00000
    240      -2.7730      2.00000
    241      -2.7636      2.00000
    242      -2.7472      2.00000
    243      -2.7291      2.00000
    244      -2.7083      2.00000
    245      -2.6769      2.00000
    246      -2.6620      2.00000
    247      -2.6419      2.00000
    248      -2.6394      2.00000
    249      -2.6285      2.00000
    250      -2.6119      2.00000
    251      -2.6027      2.00000
    252      -2.5892      2.00000
    253      -2.5497      2.00000
    254      -2.5346      2.00000
    255      -2.5207      2.00000
    256      -2.5117      2.00000
    257      -2.4971      2.00000
    258      -2.4807      2.00000
    259      -2.4607      2.00000
    260      -2.4541      2.00000
    261      -2.3966      2.00000
    262      -2.3845      2.00000
    263      -2.3792      2.00000
    264      -2.3573      2.00000
    265      -2.3527      2.00000
    266      -2.3374      2.00000
    267      -2.3078      2.00000
    268      -2.2955      2.00000
    269      -2.2885      2.00000
    270      -2.2069      2.00000
    271      -2.2029      2.00000
    272      -2.1979      2.00000
    273      -2.1780      2.00000
    274      -2.1740      2.00000
    275      -2.1685      2.00000
    276      -1.9474      2.00000
    277      -1.6411      2.00000
    278      -1.3352      2.00000
    279      -1.2895      2.00000
    280      -1.2509      2.00000
    281      -1.0786      2.00000
    282      -1.0663      2.00000
    283      -1.0146      2.00000
    284      -0.9706      2.00000
    285      -0.9211      2.00000
    286      -0.9126      2.00000
    287      -0.8818      2.00000
    288      -0.8660      2.00000
    289      -0.8496      2.00000
    290      -0.8259      2.00000
    291      -0.7580      2.00000
    292      -0.7534      2.00000
    293      -0.7179      2.00000
    294      -0.7130      2.00000
    295      -0.6836      2.00000
    296      -0.6536      2.00000
    297      -0.6400      2.00000
    298      -0.6250      2.00000
    299      -0.6081      2.00000
    300      -0.5897      2.00000
    301      -0.5756      2.00000
    302      -0.5634      2.00000
    303      -0.5540      2.00000
    304      -0.5364      2.00000
    305      -0.5182      2.00000
    306      -0.4988      2.00000
    307      -0.4512      2.00000
    308      -0.4363      2.00000
    309      -0.4142      2.00000
    310      -0.4102      2.00000
    311      -0.4043      2.00000
    312      -0.3918      2.00000
    313      -0.3855      2.00000
    314      -0.3782      2.00000
    315      -0.3704      2.00000
    316      -0.3563      2.00000
    317      -0.3175      2.00000
    318      -0.3100      2.00000
    319      -0.2938      2.00000
    320      -0.2845      2.00000
    321      -0.2652      2.00000
    322      -0.2585      2.00000
    323      -0.2327      2.00000
    324      -0.2288      2.00000
    325      -0.1919      2.00000
    326      -0.1837      2.00000
    327      -0.1346      2.00000
    328      -0.1296      2.00000
    329      -0.1198      2.00000
    330      -0.1132      2.00000
    331      -0.1020      2.00000
    332      -0.0972      2.00000
    333      -0.0782      2.00000
    334      -0.0677      2.00000
    335      -0.0363      2.00000
    336      -0.0084      2.00000
    337      -0.0010      2.00000
    338       0.0178      2.00000
    339       0.0637      2.00000
    340       0.0746      2.00000
    341       0.0966      2.00000
    342       0.1455      2.00000
    343       0.1513      2.00000
    344       0.1574      2.00000
    345       0.1751      2.00000
    346       0.2076      2.00000
    347       0.2210      2.00000
    348       0.2263      2.00000
    349       0.2604      2.00000
    350       0.2653      2.00000
    351       0.2701      2.00000
    352       0.2758      2.00000
    353       0.2835      2.00000
    354       0.3081      2.00000
    355       0.3612      2.00000
    356       0.3674      2.00000
    357       0.3779      2.00000
    358       0.3898      2.00000
    359       0.4002      2.00000
    360       0.4313      2.00000
    361       0.4380      2.00000
    362       0.4441      2.00000
    363       0.5074      2.00000
    364       0.5112      2.00000
    365       0.5574      2.00000
    366       0.6350      2.00000
    367       0.6378      2.00000
    368       0.7391      2.00000
    369       0.7673      2.00000
    370       0.7948      2.00000
    371       0.8742      2.00000
    372       0.8965      2.00000
    373       0.9200      2.00000
    374       0.9781      2.00000
    375       0.9926      2.00000
    376       1.0029      2.00000
    377       1.0212      2.00000
    378       1.0305      2.00000
    379       1.0594      2.00000
    380       1.0632      2.00000
    381       1.0889      2.00000
    382       1.1052      2.00000
    383       1.1305      2.00000
    384       1.1541      2.00000
    385       1.1657      2.00000
    386       1.1720      2.00000
    387       1.1920      2.00000
    388       1.1993      2.00000
    389       1.2114      2.00000
    390       1.2299      2.00000
    391       1.2528      2.00000
    392       1.2736      2.00000
    393       1.2831      2.00000
    394       1.2966      2.00000
    395       1.3088      2.00000
    396       1.3164      2.00000
    397       1.3375      2.00000
    398       1.3590      2.00000
    399       1.3984      2.00000
    400       1.4169      2.00000
    401       1.4268      2.00000
    402       1.4428      2.00000
    403       1.4482      2.00000
    404       1.4673      2.00000
    405       1.4727      2.00000
    406       1.4757      2.00000
    407       1.4978      2.00000
    408       1.5117      2.00000
    409       1.5223      2.00000
    410       1.5593      2.00000
    411       1.5673      2.00000
    412       1.5748      2.00000
    413       1.6007      2.00000
    414       1.6103      2.00000
    415       1.6295      2.00000
    416       1.6408      2.00000
    417       1.6582      2.00000
    418       1.6877      2.00000
    419       1.7043      2.00000
    420       1.7259      2.00000
    421       1.7303      2.00000
    422       1.7605      2.00000
    423       1.7653      2.00000
    424       1.8216      2.00000
    425       1.8279      2.00000
    426       1.8478      2.00000
    427       1.9003      2.00000
    428       1.9012      2.00000
    429       1.9236      2.00000
    430       1.9765      2.00000
    431       1.9819      2.00000
    432       1.9959      2.00000
    433       7.0178      0.00000
    434       7.6782      0.00000
    435       7.7313      0.00000
    436       8.1140      0.00000
    437       8.1599      0.00000
    438       8.2579      0.00000
    439       8.3633      0.00000
    440       8.4176      0.00000
    441       8.4417      0.00000
    442       8.4881      0.00000
    443       8.5127      0.00000
    444       8.5345      0.00000
    445       8.5693      0.00000
    446       8.5894      0.00000
    447       8.6078      0.00000
    448       8.6343      0.00000
    449       8.7000      0.00000
    450       8.7037      0.00000
    451       8.7359      0.00000
    452       8.7528      0.00000
    453       8.7692      0.00000
    454       8.7982      0.00000
    455       8.8360      0.00000
    456       8.8503      0.00000
    457       8.8794      0.00000
    458       8.8914      0.00000
    459       8.9155      0.00000
    460       8.9285      0.00000
    461       8.9334      0.00000
    462       8.9385      0.00000
    463       8.9636      0.00000
    464       8.9720      0.00000
    465       8.9876      0.00000
    466       8.9952      0.00000
    467       9.0310      0.00000
    468       9.0522      0.00000
    469       9.0754      0.00000
    470       9.1067      0.00000
    471       9.1339      0.00000
    472       9.1801      0.00000
    473       9.1901      0.00000
    474       9.2108      0.00000
    475       9.2184      0.00000
    476       9.2319      0.00000
    477       9.2339      0.00000
    478       9.2618      0.00000
    479       9.2686      0.00000
    480       9.2917      0.00000
    481       9.2976      0.00000
    482       9.3013      0.00000
    483       9.3134      0.00000
    484       9.3268      0.00000
    485       9.3551      0.00000
    486       9.3840      0.00000
    487       9.3920      0.00000
    488       9.4134      0.00000
    489       9.4337      0.00000
    490       9.4435      0.00000
    491       9.4625      0.00000
    492       9.4678      0.00000
    493       9.4802      0.00000
    494       9.4870      0.00000
    495       9.5049      0.00000
    496       9.5180      0.00000
    497       9.5267      0.00000
    498       9.5531      0.00000
    499       9.5614      0.00000
    500       9.5917      0.00000
    501       9.6097      0.00000
    502       9.6176      0.00000
    503       9.6268      0.00000
    504       9.6412      0.00000
    505       9.6526      0.00000
    506       9.6657      0.00000
    507       9.6776      0.00000
    508       9.6821      0.00000
    509       9.6868      0.00000
    510       9.7143      0.00000
    511       9.7242      0.00000
    512       9.7342      0.00000
    513       9.7593      0.00000
    514       9.7635      0.00000
    515       9.7817      0.00000
    516       9.7976      0.00000
    517       9.8066      0.00000
    518       9.8119      0.00000
    519       9.8279      0.00000
    520       9.8463      0.00000
    521       9.8559      0.00000
    522       9.8749      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3794      2.00000
      2     -36.2284      2.00000
      3     -36.1957      2.00000
      4     -36.1595      2.00000
      5     -36.1501      2.00000
      6     -36.0909      2.00000
      7     -36.0477      2.00000
      8     -36.0196      2.00000
      9     -35.9732      2.00000
     10     -35.9353      2.00000
     11     -35.9160      2.00000
     12     -35.8682      2.00000
     13     -35.8483      2.00000
     14     -35.8463      2.00000
     15     -35.8157      2.00000
     16     -35.8094      2.00000
     17     -35.7583      2.00000
     18     -35.7305      2.00000
     19     -35.6860      2.00000
     20     -35.6618      2.00000
     21     -35.6532      2.00000
     22     -35.5844      2.00000
     23     -35.5742      2.00000
     24     -35.5693      2.00000
     25     -35.5044      2.00000
     26     -35.5011      2.00000
     27     -35.4935      2.00000
     28     -35.4670      2.00000
     29     -35.4432      2.00000
     30     -35.4403      2.00000
     31     -18.6622      2.00000
     32     -18.6094      2.00000
     33     -18.5065      2.00000
     34     -18.4269      2.00000
     35     -18.3457      2.00000
     36     -18.3287      2.00000
     37     -18.2672      2.00000
     38     -18.2470      2.00000
     39     -18.2057      2.00000
     40     -18.1573      2.00000
     41     -18.1238      2.00000
     42     -18.0860      2.00000
     43     -18.0825      2.00000
     44     -18.0510      2.00000
     45     -18.0249      2.00000
     46     -18.0090      2.00000
     47     -17.9756      2.00000
     48     -17.9193      2.00000
     49     -17.8649      2.00000
     50     -17.6340      2.00000
     51     -17.6023      2.00000
     52     -17.5085      2.00000
     53     -17.4955      2.00000
     54     -17.4689      2.00000
     55     -17.4497      2.00000
     56     -17.4344      2.00000
     57     -17.3835      2.00000
     58     -17.3616      2.00000
     59     -17.3332      2.00000
     60     -17.3171      2.00000
     61     -17.3052      2.00000
     62     -17.2806      2.00000
     63     -17.2678      2.00000
     64     -17.2567      2.00000
     65     -17.2299      2.00000
     66     -17.2213      2.00000
     67     -17.2044      2.00000
     68     -17.2022      2.00000
     69     -17.1797      2.00000
     70     -17.1640      2.00000
     71     -17.1547      2.00000
     72     -17.1413      2.00000
     73     -17.1348      2.00000
     74     -17.1283      2.00000
     75     -17.1155      2.00000
     76     -17.1093      2.00000
     77     -17.0989      2.00000
     78     -17.0776      2.00000
     79     -17.0679      2.00000
     80     -17.0603      2.00000
     81     -17.0547      2.00000
     82     -17.0313      2.00000
     83     -17.0258      2.00000
     84     -17.0196      2.00000
     85     -17.0043      2.00000
     86     -16.9898      2.00000
     87     -16.9821      2.00000
     88     -16.9768      2.00000
     89     -16.9671      2.00000
     90     -16.9621      2.00000
     91     -16.9521      2.00000
     92     -16.9419      2.00000
     93     -16.9374      2.00000
     94     -16.9259      2.00000
     95     -16.9105      2.00000
     96     -16.8997      2.00000
     97     -16.8885      2.00000
     98     -16.8760      2.00000
     99     -16.8589      2.00000
    100     -16.8444      2.00000
    101     -16.8412      2.00000
    102     -16.8359      2.00000
    103     -16.8320      2.00000
    104     -16.8222      2.00000
    105     -16.8199      2.00000
    106     -16.8077      2.00000
    107     -16.7962      2.00000
    108     -16.7760      2.00000
    109     -16.7693      2.00000
    110     -16.7633      2.00000
    111     -16.7495      2.00000
    112     -16.7400      2.00000
    113     -16.7313      2.00000
    114     -16.7227      2.00000
    115     -16.7156      2.00000
    116     -16.7119      2.00000
    117     -16.7021      2.00000
    118     -16.6799      2.00000
    119     -16.6665      2.00000
    120     -16.6537      2.00000
    121     -16.6316      2.00000
    122     -16.6262      2.00000
    123     -16.6085      2.00000
    124     -16.6035      2.00000
    125     -16.5999      2.00000
    126     -16.5860      2.00000
    127     -16.5832      2.00000
    128     -16.5705      2.00000
    129     -16.5585      2.00000
    130     -16.5505      2.00000
    131     -16.5378      2.00000
    132     -16.5106      2.00000
    133     -16.4849      2.00000
    134     -16.4694      2.00000
    135     -16.4426      2.00000
    136     -16.4148      2.00000
    137     -16.3972      2.00000
    138     -16.3766      2.00000
    139     -16.3571      2.00000
    140     -15.7506      2.00000
    141     -15.7065      2.00000
    142     -15.6843      2.00000
    143     -15.6098      2.00000
    144     -15.5529      2.00000
    145     -15.5120      2.00000
    146     -15.4942      2.00000
    147     -15.4815      2.00000
    148     -15.4477      2.00000
    149     -15.4157      2.00000
    150     -15.4086      2.00000
    151     -15.3816      2.00000
    152     -15.3729      2.00000
    153     -15.3598      2.00000
    154     -15.3385      2.00000
    155     -15.3242      2.00000
    156     -15.3104      2.00000
    157     -15.2912      2.00000
    158     -15.2675      2.00000
    159     -15.2552      2.00000
    160     -15.2325      2.00000
    161     -15.2214      2.00000
    162     -15.2096      2.00000
    163     -15.1976      2.00000
    164     -15.1900      2.00000
    165     -15.1789      2.00000
    166     -15.1544      2.00000
    167     -15.1521      2.00000
    168     -15.1447      2.00000
    169     -15.1277      2.00000
    170     -15.1187      2.00000
    171     -15.0943      2.00000
    172     -15.0800      2.00000
    173     -15.0674      2.00000
    174     -15.0620      2.00000
    175     -15.0579      2.00000
    176     -15.0487      2.00000
    177     -15.0231      2.00000
    178     -15.0125      2.00000
    179     -15.0050      2.00000
    180     -14.9786      2.00000
    181     -14.9622      2.00000
    182     -14.9535      2.00000
    183     -14.9379      2.00000
    184     -14.9246      2.00000
    185     -14.9008      2.00000
    186     -14.8967      2.00000
    187     -14.8761      2.00000
    188     -14.8638      2.00000
    189     -14.8437      2.00000
    190     -14.8372      2.00000
    191     -14.8031      2.00000
    192     -14.7834      2.00000
    193     -14.7673      2.00000
    194     -14.7456      2.00000
    195     -14.6453      2.00000
    196     -14.6235      2.00000
    197     -14.5269      2.00000
    198     -14.4730      2.00000
    199      -6.2532      2.00000
    200      -5.3839      2.00000
    201      -5.2850      2.00000
    202      -5.2006      2.00000
    203      -5.1229      2.00000
    204      -5.0516      2.00000
    205      -5.0242      2.00000
    206      -4.9929      2.00000
    207      -4.9515      2.00000
    208      -4.9189      2.00000
    209      -4.9035      2.00000
    210      -4.8202      2.00000
    211      -4.8015      2.00000
    212      -4.7762      2.00000
    213      -4.7131      2.00000
    214      -4.6848      2.00000
    215      -4.6670      2.00000
    216      -4.6131      2.00000
    217      -4.5461      2.00000
    218      -3.5848      2.00000
    219      -3.4242      2.00000
    220      -3.3460      2.00000
    221      -3.2660      2.00000
    222      -3.1563      2.00000
    223      -3.1407      2.00000
    224      -3.1216      2.00000
    225      -3.1082      2.00000
    226      -3.0770      2.00000
    227      -3.0325      2.00000
    228      -3.0098      2.00000
    229      -2.9772      2.00000
    230      -2.9738      2.00000
    231      -2.9516      2.00000
    232      -2.9245      2.00000
    233      -2.9093      2.00000
    234      -2.8764      2.00000
    235      -2.8445      2.00000
    236      -2.8378      2.00000
    237      -2.8114      2.00000
    238      -2.7947      2.00000
    239      -2.7666      2.00000
    240      -2.7584      2.00000
    241      -2.7469      2.00000
    242      -2.7405      2.00000
    243      -2.7188      2.00000
    244      -2.7062      2.00000
    245      -2.6805      2.00000
    246      -2.6730      2.00000
    247      -2.6498      2.00000
    248      -2.6219      2.00000
    249      -2.6080      2.00000
    250      -2.6025      2.00000
    251      -2.5822      2.00000
    252      -2.5633      2.00000
    253      -2.5427      2.00000
    254      -2.5282      2.00000
    255      -2.5135      2.00000
    256      -2.5114      2.00000
    257      -2.4963      2.00000
    258      -2.4538      2.00000
    259      -2.4493      2.00000
    260      -2.4037      2.00000
    261      -2.3908      2.00000
    262      -2.3822      2.00000
    263      -2.3630      2.00000
    264      -2.3372      2.00000
    265      -2.3274      2.00000
    266      -2.2893      2.00000
    267      -2.2671      2.00000
    268      -2.2394      2.00000
    269      -2.2254      2.00000
    270      -2.2204      2.00000
    271      -2.1794      2.00000
    272      -2.1461      2.00000
    273      -2.1260      2.00000
    274      -2.0969      2.00000
    275      -2.0644      2.00000
    276      -1.9475      2.00000
    277      -1.6348      2.00000
    278      -1.3377      2.00000
    279      -1.2002      2.00000
    280      -1.0816      2.00000
    281      -1.0776      2.00000
    282      -1.0121      2.00000
    283      -0.9770      2.00000
    284      -0.9542      2.00000
    285      -0.9239      2.00000
    286      -0.8682      2.00000
    287      -0.8256      2.00000
    288      -0.8148      2.00000
    289      -0.8097      2.00000
    290      -0.7744      2.00000
    291      -0.7699      2.00000
    292      -0.7417      2.00000
    293      -0.7184      2.00000
    294      -0.7138      2.00000
    295      -0.6768      2.00000
    296      -0.6678      2.00000
    297      -0.6582      2.00000
    298      -0.6357      2.00000
    299      -0.6171      2.00000
    300      -0.6044      2.00000
    301      -0.5914      2.00000
    302      -0.5714      2.00000
    303      -0.5534      2.00000
    304      -0.5330      2.00000
    305      -0.5165      2.00000
    306      -0.4879      2.00000
    307      -0.4801      2.00000
    308      -0.4545      2.00000
    309      -0.4466      2.00000
    310      -0.4252      2.00000
    311      -0.3931      2.00000
    312      -0.3927      2.00000
    313      -0.3699      2.00000
    314      -0.3660      2.00000
    315      -0.3554      2.00000
    316      -0.3269      2.00000
    317      -0.3182      2.00000
    318      -0.3128      2.00000
    319      -0.3023      2.00000
    320      -0.2932      2.00000
    321      -0.2635      2.00000
    322      -0.2405      2.00000
    323      -0.2355      2.00000
    324      -0.2278      2.00000
    325      -0.2176      2.00000
    326      -0.2063      2.00000
    327      -0.1803      2.00000
    328      -0.1602      2.00000
    329      -0.1551      2.00000
    330      -0.1322      2.00000
    331      -0.1261      2.00000
    332      -0.1104      2.00000
    333      -0.0762      2.00000
    334      -0.0622      2.00000
    335      -0.0520      2.00000
    336      -0.0153      2.00000
    337       0.0004      2.00000
    338       0.0083      2.00000
    339       0.0346      2.00000
    340       0.0390      2.00000
    341       0.0537      2.00000
    342       0.0814      2.00000
    343       0.0893      2.00000
    344       0.1151      2.00000
    345       0.1512      2.00000
    346       0.1587      2.00000
    347       0.1952      2.00000
    348       0.2088      2.00000
    349       0.2154      2.00000
    350       0.2316      2.00000
    351       0.2480      2.00000
    352       0.2765      2.00000
    353       0.2936      2.00000
    354       0.3230      2.00000
    355       0.3289      2.00000
    356       0.3711      2.00000
    357       0.4057      2.00000
    358       0.4138      2.00000
    359       0.4468      2.00000
    360       0.4626      2.00000
    361       0.4774      2.00000
    362       0.5159      2.00000
    363       0.5368      2.00000
    364       0.5688      2.00000
    365       0.6252      2.00000
    366       0.6715      2.00000
    367       0.6914      2.00000
    368       0.7056      2.00000
    369       0.7099      2.00000
    370       0.7438      2.00000
    371       0.8244      2.00000
    372       0.8810      2.00000
    373       0.9154      2.00000
    374       0.9508      2.00000
    375       0.9776      2.00000
    376       0.9869      2.00000
    377       1.0452      2.00000
    378       1.0609      2.00000
    379       1.0733      2.00000
    380       1.0880      2.00000
    381       1.1069      2.00000
    382       1.1207      2.00000
    383       1.1329      2.00000
    384       1.1652      2.00000
    385       1.1957      2.00000
    386       1.2109      2.00000
    387       1.2199      2.00000
    388       1.2378      2.00000
    389       1.2448      2.00000
    390       1.2606      2.00000
    391       1.2682      2.00000
    392       1.2802      2.00000
    393       1.2956      2.00000
    394       1.3138      2.00000
    395       1.3221      2.00000
    396       1.3288      2.00000
    397       1.3498      2.00000
    398       1.3691      2.00000
    399       1.3947      2.00000
    400       1.4029      2.00000
    401       1.4066      2.00000
    402       1.4242      2.00000
    403       1.4442      2.00000
    404       1.4517      2.00000
    405       1.4605      2.00000
    406       1.4640      2.00000
    407       1.4856      2.00000
    408       1.4999      2.00000
    409       1.5086      2.00000
    410       1.5146      2.00000
    411       1.5583      2.00000
    412       1.5610      2.00000
    413       1.5843      2.00000
    414       1.5882      2.00000
    415       1.6018      2.00000
    416       1.6143      2.00000
    417       1.6264      2.00000
    418       1.6469      2.00000
    419       1.6780      2.00000
    420       1.7107      2.00000
    421       1.7216      2.00000
    422       1.7399      2.00000
    423       1.7483      2.00000
    424       1.7624      2.00000
    425       1.7719      2.00000
    426       1.7990      2.00000
    427       1.8291      2.00000
    428       1.8808      2.00000
    429       1.9231      2.00000
    430       1.9367      2.00000
    431       1.9930      2.00000
    432       2.0304      2.00000
    433       7.5989      0.00000
    434       7.9544      0.00000
    435       8.0520      0.00000
    436       8.1023      0.00000
    437       8.1796      0.00000
    438       8.2075      0.00000
    439       8.2851      0.00000
    440       8.3921      0.00000
    441       8.3963      0.00000
    442       8.4505      0.00000
    443       8.4768      0.00000
    444       8.4999      0.00000
    445       8.5513      0.00000
    446       8.6008      0.00000
    447       8.6098      0.00000
    448       8.6419      0.00000
    449       8.6526      0.00000
    450       8.6736      0.00000
    451       8.6946      0.00000
    452       8.7491      0.00000
    453       8.7727      0.00000
    454       8.8053      0.00000
    455       8.8091      0.00000
    456       8.8196      0.00000
    457       8.8479      0.00000
    458       8.8699      0.00000
    459       8.8902      0.00000
    460       8.9119      0.00000
    461       8.9226      0.00000
    462       8.9682      0.00000
    463       8.9876      0.00000
    464       8.9980      0.00000
    465       9.0185      0.00000
    466       9.0526      0.00000
    467       9.0790      0.00000
    468       9.0902      0.00000
    469       9.1112      0.00000
    470       9.1225      0.00000
    471       9.1503      0.00000
    472       9.1568      0.00000
    473       9.1640      0.00000
    474       9.1720      0.00000
    475       9.2024      0.00000
    476       9.2138      0.00000
    477       9.2422      0.00000
    478       9.2504      0.00000
    479       9.2598      0.00000
    480       9.2839      0.00000
    481       9.2890      0.00000
    482       9.2954      0.00000
    483       9.3059      0.00000
    484       9.3281      0.00000
    485       9.3486      0.00000
    486       9.3587      0.00000
    487       9.3677      0.00000
    488       9.3846      0.00000
    489       9.3949      0.00000
    490       9.4103      0.00000
    491       9.4298      0.00000
    492       9.4385      0.00000
    493       9.4521      0.00000
    494       9.4699      0.00000
    495       9.4973      0.00000
    496       9.5049      0.00000
    497       9.5224      0.00000
    498       9.5379      0.00000
    499       9.5403      0.00000
    500       9.5666      0.00000
    501       9.5773      0.00000
    502       9.5837      0.00000
    503       9.5940      0.00000
    504       9.5979      0.00000
    505       9.6196      0.00000
    506       9.6310      0.00000
    507       9.6490      0.00000
    508       9.6583      0.00000
    509       9.6722      0.00000
    510       9.6773      0.00000
    511       9.6868      0.00000
    512       9.7038      0.00000
    513       9.7096      0.00000
    514       9.7306      0.00000
    515       9.7555      0.00000
    516       9.7623      0.00000
    517       9.7932      0.00000
    518       9.8094      0.00000
    519       9.8238      0.00000
    520       9.8332      0.00000
    521       9.8519      0.00000
    522       9.8696      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3794      2.00000
      2     -36.2284      2.00000
      3     -36.1957      2.00000
      4     -36.1595      2.00000
      5     -36.1501      2.00000
      6     -36.0909      2.00000
      7     -36.0477      2.00000
      8     -36.0196      2.00000
      9     -35.9732      2.00000
     10     -35.9353      2.00000
     11     -35.9160      2.00000
     12     -35.8682      2.00000
     13     -35.8483      2.00000
     14     -35.8463      2.00000
     15     -35.8157      2.00000
     16     -35.8094      2.00000
     17     -35.7583      2.00000
     18     -35.7305      2.00000
     19     -35.6860      2.00000
     20     -35.6618      2.00000
     21     -35.6532      2.00000
     22     -35.5844      2.00000
     23     -35.5742      2.00000
     24     -35.5693      2.00000
     25     -35.5044      2.00000
     26     -35.5011      2.00000
     27     -35.4935      2.00000
     28     -35.4670      2.00000
     29     -35.4432      2.00000
     30     -35.4403      2.00000
     31     -18.6690      2.00000
     32     -18.5654      2.00000
     33     -18.5453      2.00000
     34     -18.4154      2.00000
     35     -18.3672      2.00000
     36     -18.3246      2.00000
     37     -18.2598      2.00000
     38     -18.2527      2.00000
     39     -18.2030      2.00000
     40     -18.1603      2.00000
     41     -18.1307      2.00000
     42     -18.0865      2.00000
     43     -18.0758      2.00000
     44     -18.0518      2.00000
     45     -18.0252      2.00000
     46     -18.0043      2.00000
     47     -17.9764      2.00000
     48     -17.9262      2.00000
     49     -17.8640      2.00000
     50     -17.6127      2.00000
     51     -17.5830      2.00000
     52     -17.5264      2.00000
     53     -17.5056      2.00000
     54     -17.4485      2.00000
     55     -17.4299      2.00000
     56     -17.4116      2.00000
     57     -17.4102      2.00000
     58     -17.3619      2.00000
     59     -17.3575      2.00000
     60     -17.3298      2.00000
     61     -17.3164      2.00000
     62     -17.2938      2.00000
     63     -17.2656      2.00000
     64     -17.2488      2.00000
     65     -17.2324      2.00000
     66     -17.2164      2.00000
     67     -17.2058      2.00000
     68     -17.2044      2.00000
     69     -17.1961      2.00000
     70     -17.1647      2.00000
     71     -17.1427      2.00000
     72     -17.1387      2.00000
     73     -17.1338      2.00000
     74     -17.1191      2.00000
     75     -17.1135      2.00000
     76     -17.1054      2.00000
     77     -17.0900      2.00000
     78     -17.0815      2.00000
     79     -17.0715      2.00000
     80     -17.0661      2.00000
     81     -17.0429      2.00000
     82     -17.0362      2.00000
     83     -17.0283      2.00000
     84     -17.0174      2.00000
     85     -17.0011      2.00000
     86     -17.0006      2.00000
     87     -16.9896      2.00000
     88     -16.9792      2.00000
     89     -16.9663      2.00000
     90     -16.9609      2.00000
     91     -16.9480      2.00000
     92     -16.9428      2.00000
     93     -16.9348      2.00000
     94     -16.9243      2.00000
     95     -16.9103      2.00000
     96     -16.8936      2.00000
     97     -16.8894      2.00000
     98     -16.8841      2.00000
     99     -16.8712      2.00000
    100     -16.8510      2.00000
    101     -16.8398      2.00000
    102     -16.8337      2.00000
    103     -16.8325      2.00000
    104     -16.8233      2.00000
    105     -16.8148      2.00000
    106     -16.8058      2.00000
    107     -16.7972      2.00000
    108     -16.7701      2.00000
    109     -16.7667      2.00000
    110     -16.7524      2.00000
    111     -16.7469      2.00000
    112     -16.7416      2.00000
    113     -16.7296      2.00000
    114     -16.7188      2.00000
    115     -16.7118      2.00000
    116     -16.7068      2.00000
    117     -16.7026      2.00000
    118     -16.6935      2.00000
    119     -16.6739      2.00000
    120     -16.6512      2.00000
    121     -16.6377      2.00000
    122     -16.6251      2.00000
    123     -16.6134      2.00000
    124     -16.6016      2.00000
    125     -16.5950      2.00000
    126     -16.5898      2.00000
    127     -16.5826      2.00000
    128     -16.5658      2.00000
    129     -16.5541      2.00000
    130     -16.5517      2.00000
    131     -16.5361      2.00000
    132     -16.5106      2.00000
    133     -16.4888      2.00000
    134     -16.4665      2.00000
    135     -16.4410      2.00000
    136     -16.4094      2.00000
    137     -16.3984      2.00000
    138     -16.3828      2.00000
    139     -16.3527      2.00000
    140     -15.7371      2.00000
    141     -15.6918      2.00000
    142     -15.6785      2.00000
    143     -15.6236      2.00000
    144     -15.5605      2.00000
    145     -15.5072      2.00000
    146     -15.4986      2.00000
    147     -15.4885      2.00000
    148     -15.4413      2.00000
    149     -15.4304      2.00000
    150     -15.4263      2.00000
    151     -15.3862      2.00000
    152     -15.3634      2.00000
    153     -15.3525      2.00000
    154     -15.3465      2.00000
    155     -15.3317      2.00000
    156     -15.3081      2.00000
    157     -15.2877      2.00000
    158     -15.2734      2.00000
    159     -15.2576      2.00000
    160     -15.2243      2.00000
    161     -15.2129      2.00000
    162     -15.2082      2.00000
    163     -15.1940      2.00000
    164     -15.1862      2.00000
    165     -15.1852      2.00000
    166     -15.1621      2.00000
    167     -15.1514      2.00000
    168     -15.1440      2.00000
    169     -15.1213      2.00000
    170     -15.1140      2.00000
    171     -15.1020      2.00000
    172     -15.0840      2.00000
    173     -15.0621      2.00000
    174     -15.0604      2.00000
    175     -15.0552      2.00000
    176     -15.0539      2.00000
    177     -15.0157      2.00000
    178     -15.0127      2.00000
    179     -15.0041      2.00000
    180     -14.9767      2.00000
    181     -14.9639      2.00000
    182     -14.9499      2.00000
    183     -14.9404      2.00000
    184     -14.9197      2.00000
    185     -14.9025      2.00000
    186     -14.9002      2.00000
    187     -14.8795      2.00000
    188     -14.8601      2.00000
    189     -14.8466      2.00000
    190     -14.8391      2.00000
    191     -14.8019      2.00000
    192     -14.7800      2.00000
    193     -14.7706      2.00000
    194     -14.7438      2.00000
    195     -14.6455      2.00000
    196     -14.6239      2.00000
    197     -14.5271      2.00000
    198     -14.4731      2.00000
    199      -6.2507      2.00000
    200      -5.3752      2.00000
    201      -5.2805      2.00000
    202      -5.2244      2.00000
    203      -5.1250      2.00000
    204      -5.0485      2.00000
    205      -5.0133      2.00000
    206      -4.9914      2.00000
    207      -4.9498      2.00000
    208      -4.9227      2.00000
    209      -4.9062      2.00000
    210      -4.8151      2.00000
    211      -4.8015      2.00000
    212      -4.7753      2.00000
    213      -4.7070      2.00000
    214      -4.6873      2.00000
    215      -4.6688      2.00000
    216      -4.6161      2.00000
    217      -4.5474      2.00000
    218      -3.5677      2.00000
    219      -3.3961      2.00000
    220      -3.2886      2.00000
    221      -3.2813      2.00000
    222      -3.1692      2.00000
    223      -3.1498      2.00000
    224      -3.1464      2.00000
    225      -3.1191      2.00000
    226      -3.0773      2.00000
    227      -3.0378      2.00000
    228      -3.0128      2.00000
    229      -2.9767      2.00000
    230      -2.9707      2.00000
    231      -2.9650      2.00000
    232      -2.9618      2.00000
    233      -2.9209      2.00000
    234      -2.8907      2.00000
    235      -2.8801      2.00000
    236      -2.8280      2.00000
    237      -2.8062      2.00000
    238      -2.7971      2.00000
    239      -2.7682      2.00000
    240      -2.7550      2.00000
    241      -2.7413      2.00000
    242      -2.7219      2.00000
    243      -2.7151      2.00000
    244      -2.7076      2.00000
    245      -2.6881      2.00000
    246      -2.6832      2.00000
    247      -2.6620      2.00000
    248      -2.6396      2.00000
    249      -2.6253      2.00000
    250      -2.5982      2.00000
    251      -2.5808      2.00000
    252      -2.5523      2.00000
    253      -2.5351      2.00000
    254      -2.5315      2.00000
    255      -2.5058      2.00000
    256      -2.4940      2.00000
    257      -2.4846      2.00000
    258      -2.4543      2.00000
    259      -2.4204      2.00000
    260      -2.4105      2.00000
    261      -2.3899      2.00000
    262      -2.3847      2.00000
    263      -2.3654      2.00000
    264      -2.3345      2.00000
    265      -2.2973      2.00000
    266      -2.2922      2.00000
    267      -2.2820      2.00000
    268      -2.2339      2.00000
    269      -2.2236      2.00000
    270      -2.2159      2.00000
    271      -2.1742      2.00000
    272      -2.1455      2.00000
    273      -2.1235      2.00000
    274      -2.0990      2.00000
    275      -2.0646      2.00000
    276      -1.9477      2.00000
    277      -1.6348      2.00000
    278      -1.2743      2.00000
    279      -1.1961      2.00000
    280      -1.1147      2.00000
    281      -1.0856      2.00000
    282      -1.0281      2.00000
    283      -0.9627      2.00000
    284      -0.9510      2.00000
    285      -0.9312      2.00000
    286      -0.8703      2.00000
    287      -0.8486      2.00000
    288      -0.8161      2.00000
    289      -0.8108      2.00000
    290      -0.7869      2.00000
    291      -0.7594      2.00000
    292      -0.7358      2.00000
    293      -0.7249      2.00000
    294      -0.7114      2.00000
    295      -0.6927      2.00000
    296      -0.6825      2.00000
    297      -0.6482      2.00000
    298      -0.6234      2.00000
    299      -0.6175      2.00000
    300      -0.6063      2.00000
    301      -0.5741      2.00000
    302      -0.5734      2.00000
    303      -0.5551      2.00000
    304      -0.5332      2.00000
    305      -0.5285      2.00000
    306      -0.4876      2.00000
    307      -0.4695      2.00000
    308      -0.4645      2.00000
    309      -0.4569      2.00000
    310      -0.4287      2.00000
    311      -0.4067      2.00000
    312      -0.4009      2.00000
    313      -0.3690      2.00000
    314      -0.3641      2.00000
    315      -0.3508      2.00000
    316      -0.3330      2.00000
    317      -0.3200      2.00000
    318      -0.3116      2.00000
    319      -0.2969      2.00000
    320      -0.2786      2.00000
    321      -0.2756      2.00000
    322      -0.2448      2.00000
    323      -0.2398      2.00000
    324      -0.2362      2.00000
    325      -0.2181      2.00000
    326      -0.2050      2.00000
    327      -0.1729      2.00000
    328      -0.1560      2.00000
    329      -0.1381      2.00000
    330      -0.1355      2.00000
    331      -0.1323      2.00000
    332      -0.1196      2.00000
    333      -0.0757      2.00000
    334      -0.0598      2.00000
    335      -0.0378      2.00000
    336      -0.0196      2.00000
    337      -0.0034      2.00000
    338       0.0022      2.00000
    339       0.0266      2.00000
    340       0.0433      2.00000
    341       0.0577      2.00000
    342       0.0746      2.00000
    343       0.0857      2.00000
    344       0.1285      2.00000
    345       0.1565      2.00000
    346       0.1755      2.00000
    347       0.1815      2.00000
    348       0.2060      2.00000
    349       0.2220      2.00000
    350       0.2384      2.00000
    351       0.2540      2.00000
    352       0.2719      2.00000
    353       0.3028      2.00000
    354       0.3237      2.00000
    355       0.3312      2.00000
    356       0.3679      2.00000
    357       0.3931      2.00000
    358       0.4163      2.00000
    359       0.4402      2.00000
    360       0.4646      2.00000
    361       0.4850      2.00000
    362       0.5094      2.00000
    363       0.5335      2.00000
    364       0.5648      2.00000
    365       0.6275      2.00000
    366       0.6757      2.00000
    367       0.6869      2.00000
    368       0.7087      2.00000
    369       0.7132      2.00000
    370       0.7672      2.00000
    371       0.8277      2.00000
    372       0.8639      2.00000
    373       0.9196      2.00000
    374       0.9630      2.00000
    375       0.9838      2.00000
    376       1.0153      2.00000
    377       1.0334      2.00000
    378       1.0541      2.00000
    379       1.0760      2.00000
    380       1.0819      2.00000
    381       1.1108      2.00000
    382       1.1181      2.00000
    383       1.1394      2.00000
    384       1.1631      2.00000
    385       1.1843      2.00000
    386       1.2021      2.00000
    387       1.2177      2.00000
    388       1.2313      2.00000
    389       1.2548      2.00000
    390       1.2623      2.00000
    391       1.2734      2.00000
    392       1.2854      2.00000
    393       1.2934      2.00000
    394       1.3172      2.00000
    395       1.3294      2.00000
    396       1.3397      2.00000
    397       1.3563      2.00000
    398       1.3805      2.00000
    399       1.3980      2.00000
    400       1.4022      2.00000
    401       1.4100      2.00000
    402       1.4191      2.00000
    403       1.4288      2.00000
    404       1.4454      2.00000
    405       1.4646      2.00000
    406       1.4734      2.00000
    407       1.4810      2.00000
    408       1.4883      2.00000
    409       1.4963      2.00000
    410       1.5062      2.00000
    411       1.5483      2.00000
    412       1.5568      2.00000
    413       1.5770      2.00000
    414       1.5865      2.00000
    415       1.5983      2.00000
    416       1.6189      2.00000
    417       1.6276      2.00000
    418       1.6687      2.00000
    419       1.6796      2.00000
    420       1.7150      2.00000
    421       1.7250      2.00000
    422       1.7306      2.00000
    423       1.7458      2.00000
    424       1.7611      2.00000
    425       1.7767      2.00000
    426       1.8006      2.00000
    427       1.8292      2.00000
    428       1.8828      2.00000
    429       1.9178      2.00000
    430       1.9388      2.00000
    431       1.9954      2.00000
    432       2.0309      2.00000
    433       7.6250      0.00000
    434       7.9493      0.00000
    435       8.0717      0.00000
    436       8.1171      0.00000
    437       8.1332      0.00000
    438       8.1869      0.00000
    439       8.3072      0.00000
    440       8.3901      0.00000
    441       8.4032      0.00000
    442       8.4320      0.00000
    443       8.4612      0.00000
    444       8.4809      0.00000
    445       8.5232      0.00000
    446       8.5782      0.00000
    447       8.6140      0.00000
    448       8.6187      0.00000
    449       8.6469      0.00000
    450       8.7076      0.00000
    451       8.7374      0.00000
    452       8.7689      0.00000
    453       8.7899      0.00000
    454       8.7959      0.00000
    455       8.8181      0.00000
    456       8.8299      0.00000
    457       8.8509      0.00000
    458       8.9027      0.00000
    459       8.9133      0.00000
    460       8.9171      0.00000
    461       8.9465      0.00000
    462       8.9553      0.00000
    463       8.9719      0.00000
    464       8.9943      0.00000
    465       9.0294      0.00000
    466       9.0432      0.00000
    467       9.0693      0.00000
    468       9.0793      0.00000
    469       9.1043      0.00000
    470       9.1218      0.00000
    471       9.1282      0.00000
    472       9.1401      0.00000
    473       9.1613      0.00000
    474       9.1823      0.00000
    475       9.1952      0.00000
    476       9.2055      0.00000
    477       9.2415      0.00000
    478       9.2438      0.00000
    479       9.2584      0.00000
    480       9.2810      0.00000
    481       9.2859      0.00000
    482       9.3009      0.00000
    483       9.3127      0.00000
    484       9.3272      0.00000
    485       9.3392      0.00000
    486       9.3517      0.00000
    487       9.3613      0.00000
    488       9.3784      0.00000
    489       9.3827      0.00000
    490       9.4078      0.00000
    491       9.4275      0.00000
    492       9.4528      0.00000
    493       9.4599      0.00000
    494       9.4704      0.00000
    495       9.4891      0.00000
    496       9.5036      0.00000
    497       9.5160      0.00000
    498       9.5307      0.00000
    499       9.5456      0.00000
    500       9.5524      0.00000
    501       9.5722      0.00000
    502       9.5828      0.00000
    503       9.5839      0.00000
    504       9.5978      0.00000
    505       9.6168      0.00000
    506       9.6240      0.00000
    507       9.6396      0.00000
    508       9.6544      0.00000
    509       9.6584      0.00000
    510       9.6673      0.00000
    511       9.6850      0.00000
    512       9.6939      0.00000
    513       9.7136      0.00000
    514       9.7358      0.00000
    515       9.7532      0.00000
    516       9.7748      0.00000
    517       9.7924      0.00000
    518       9.8015      0.00000
    519       9.8046      0.00000
    520       9.8429      0.00000
    521       9.8542      0.00000
    522       9.8625      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3794      2.00000
      2     -36.2284      2.00000
      3     -36.1957      2.00000
      4     -36.1595      2.00000
      5     -36.1501      2.00000
      6     -36.0909      2.00000
      7     -36.0477      2.00000
      8     -36.0196      2.00000
      9     -35.9732      2.00000
     10     -35.9353      2.00000
     11     -35.9160      2.00000
     12     -35.8682      2.00000
     13     -35.8483      2.00000
     14     -35.8463      2.00000
     15     -35.8157      2.00000
     16     -35.8094      2.00000
     17     -35.7583      2.00000
     18     -35.7305      2.00000
     19     -35.6860      2.00000
     20     -35.6618      2.00000
     21     -35.6532      2.00000
     22     -35.5844      2.00000
     23     -35.5742      2.00000
     24     -35.5693      2.00000
     25     -35.5044      2.00000
     26     -35.5011      2.00000
     27     -35.4935      2.00000
     28     -35.4670      2.00000
     29     -35.4432      2.00000
     30     -35.4403      2.00000
     31     -18.6509      2.00000
     32     -18.5644      2.00000
     33     -18.5550      2.00000
     34     -18.4301      2.00000
     35     -18.3376      2.00000
     36     -18.3248      2.00000
     37     -18.2702      2.00000
     38     -18.2452      2.00000
     39     -18.2084      2.00000
     40     -18.1628      2.00000
     41     -18.1611      2.00000
     42     -18.0859      2.00000
     43     -18.0771      2.00000
     44     -18.0555      2.00000
     45     -18.0265      2.00000
     46     -18.0033      2.00000
     47     -17.9805      2.00000
     48     -17.9258      2.00000
     49     -17.8619      2.00000
     50     -17.6313      2.00000
     51     -17.5424      2.00000
     52     -17.5120      2.00000
     53     -17.5012      2.00000
     54     -17.4945      2.00000
     55     -17.4547      2.00000
     56     -17.3889      2.00000
     57     -17.3728      2.00000
     58     -17.3466      2.00000
     59     -17.3305      2.00000
     60     -17.3229      2.00000
     61     -17.3002      2.00000
     62     -17.2989      2.00000
     63     -17.2792      2.00000
     64     -17.2738      2.00000
     65     -17.2417      2.00000
     66     -17.2281      2.00000
     67     -17.2074      2.00000
     68     -17.2035      2.00000
     69     -17.1918      2.00000
     70     -17.1731      2.00000
     71     -17.1532      2.00000
     72     -17.1430      2.00000
     73     -17.1306      2.00000
     74     -17.1227      2.00000
     75     -17.1067      2.00000
     76     -17.1007      2.00000
     77     -17.0962      2.00000
     78     -17.0739      2.00000
     79     -17.0682      2.00000
     80     -17.0559      2.00000
     81     -17.0530      2.00000
     82     -17.0399      2.00000
     83     -17.0316      2.00000
     84     -17.0172      2.00000
     85     -17.0047      2.00000
     86     -16.9916      2.00000
     87     -16.9823      2.00000
     88     -16.9757      2.00000
     89     -16.9649      2.00000
     90     -16.9615      2.00000
     91     -16.9581      2.00000
     92     -16.9415      2.00000
     93     -16.9393      2.00000
     94     -16.9238      2.00000
     95     -16.9011      2.00000
     96     -16.8940      2.00000
     97     -16.8856      2.00000
     98     -16.8816      2.00000
     99     -16.8694      2.00000
    100     -16.8609      2.00000
    101     -16.8455      2.00000
    102     -16.8420      2.00000
    103     -16.8315      2.00000
    104     -16.8236      2.00000
    105     -16.8148      2.00000
    106     -16.8089      2.00000
    107     -16.7874      2.00000
    108     -16.7727      2.00000
    109     -16.7639      2.00000
    110     -16.7552      2.00000
    111     -16.7448      2.00000
    112     -16.7436      2.00000
    113     -16.7266      2.00000
    114     -16.7194      2.00000
    115     -16.7142      2.00000
    116     -16.7110      2.00000
    117     -16.7048      2.00000
    118     -16.6860      2.00000
    119     -16.6689      2.00000
    120     -16.6400      2.00000
    121     -16.6396      2.00000
    122     -16.6282      2.00000
    123     -16.6145      2.00000
    124     -16.6051      2.00000
    125     -16.5966      2.00000
    126     -16.5869      2.00000
    127     -16.5839      2.00000
    128     -16.5718      2.00000
    129     -16.5519      2.00000
    130     -16.5489      2.00000
    131     -16.5388      2.00000
    132     -16.5122      2.00000
    133     -16.4835      2.00000
    134     -16.4651      2.00000
    135     -16.4466      2.00000
    136     -16.4118      2.00000
    137     -16.3977      2.00000
    138     -16.3791      2.00000
    139     -16.3544      2.00000
    140     -15.7655      2.00000
    141     -15.6865      2.00000
    142     -15.6568      2.00000
    143     -15.6151      2.00000
    144     -15.5625      2.00000
    145     -15.5122      2.00000
    146     -15.5002      2.00000
    147     -15.4819      2.00000
    148     -15.4542      2.00000
    149     -15.4403      2.00000
    150     -15.4070      2.00000
    151     -15.3761      2.00000
    152     -15.3554      2.00000
    153     -15.3443      2.00000
    154     -15.3390      2.00000
    155     -15.3333      2.00000
    156     -15.3170      2.00000
    157     -15.2897      2.00000
    158     -15.2644      2.00000
    159     -15.2560      2.00000
    160     -15.2349      2.00000
    161     -15.2232      2.00000
    162     -15.2098      2.00000
    163     -15.1925      2.00000
    164     -15.1915      2.00000
    165     -15.1864      2.00000
    166     -15.1592      2.00000
    167     -15.1466      2.00000
    168     -15.1449      2.00000
    169     -15.1312      2.00000
    170     -15.1207      2.00000
    171     -15.0942      2.00000
    172     -15.0838      2.00000
    173     -15.0683      2.00000
    174     -15.0585      2.00000
    175     -15.0540      2.00000
    176     -15.0528      2.00000
    177     -15.0186      2.00000
    178     -15.0132      2.00000
    179     -15.0080      2.00000
    180     -14.9770      2.00000
    181     -14.9674      2.00000
    182     -14.9492      2.00000
    183     -14.9346      2.00000
    184     -14.9259      2.00000
    185     -14.8990      2.00000
    186     -14.8964      2.00000
    187     -14.8822      2.00000
    188     -14.8642      2.00000
    189     -14.8417      2.00000
    190     -14.8386      2.00000
    191     -14.8037      2.00000
    192     -14.7787      2.00000
    193     -14.7713      2.00000
    194     -14.7448      2.00000
    195     -14.6448      2.00000
    196     -14.6235      2.00000
    197     -14.5268      2.00000
    198     -14.4731      2.00000
    199      -6.2451      2.00000
    200      -5.4005      2.00000
    201      -5.2818      2.00000
    202      -5.1884      2.00000
    203      -5.1371      2.00000
    204      -5.0478      2.00000
    205      -5.0081      2.00000
    206      -4.9990      2.00000
    207      -4.9523      2.00000
    208      -4.9221      2.00000
    209      -4.9030      2.00000
    210      -4.8174      2.00000
    211      -4.7953      2.00000
    212      -4.7843      2.00000
    213      -4.7082      2.00000
    214      -4.6891      2.00000
    215      -4.6641      2.00000
    216      -4.6140      2.00000
    217      -4.5469      2.00000
    218      -3.5421      2.00000
    219      -3.3786      2.00000
    220      -3.2951      2.00000
    221      -3.2660      2.00000
    222      -3.1713      2.00000
    223      -3.1479      2.00000
    224      -3.1171      2.00000
    225      -3.0959      2.00000
    226      -3.0666      2.00000
    227      -3.0432      2.00000
    228      -3.0287      2.00000
    229      -3.0054      2.00000
    230      -2.9783      2.00000
    231      -2.9756      2.00000
    232      -2.9441      2.00000
    233      -2.9303      2.00000
    234      -2.8796      2.00000
    235      -2.8576      2.00000
    236      -2.8197      2.00000
    237      -2.8077      2.00000
    238      -2.7702      2.00000
    239      -2.7647      2.00000
    240      -2.7548      2.00000
    241      -2.7436      2.00000
    242      -2.7343      2.00000
    243      -2.7236      2.00000
    244      -2.6980      2.00000
    245      -2.6863      2.00000
    246      -2.6756      2.00000
    247      -2.6495      2.00000
    248      -2.6401      2.00000
    249      -2.6217      2.00000
    250      -2.5980      2.00000
    251      -2.5909      2.00000
    252      -2.5799      2.00000
    253      -2.5502      2.00000
    254      -2.5335      2.00000
    255      -2.5271      2.00000
    256      -2.5118      2.00000
    257      -2.4878      2.00000
    258      -2.4512      2.00000
    259      -2.4333      2.00000
    260      -2.4260      2.00000
    261      -2.4043      2.00000
    262      -2.3853      2.00000
    263      -2.3613      2.00000
    264      -2.3522      2.00000
    265      -2.3310      2.00000
    266      -2.2886      2.00000
    267      -2.2753      2.00000
    268      -2.2412      2.00000
    269      -2.2195      2.00000
    270      -2.2155      2.00000
    271      -2.1787      2.00000
    272      -2.1455      2.00000
    273      -2.1263      2.00000
    274      -2.0954      2.00000
    275      -2.0599      2.00000
    276      -1.9492      2.00000
    277      -1.6345      2.00000
    278      -1.3801      2.00000
    279      -1.2066      2.00000
    280      -1.1000      2.00000
    281      -1.0507      2.00000
    282      -1.0064      2.00000
    283      -0.9878      2.00000
    284      -0.9434      2.00000
    285      -0.9186      2.00000
    286      -0.8578      2.00000
    287      -0.8458      2.00000
    288      -0.8167      2.00000
    289      -0.7964      2.00000
    290      -0.7730      2.00000
    291      -0.7536      2.00000
    292      -0.7360      2.00000
    293      -0.7296      2.00000
    294      -0.7021      2.00000
    295      -0.6891      2.00000
    296      -0.6771      2.00000
    297      -0.6489      2.00000
    298      -0.6429      2.00000
    299      -0.6233      2.00000
    300      -0.6052      2.00000
    301      -0.6033      2.00000
    302      -0.5783      2.00000
    303      -0.5565      2.00000
    304      -0.5372      2.00000
    305      -0.5103      2.00000
    306      -0.4934      2.00000
    307      -0.4687      2.00000
    308      -0.4571      2.00000
    309      -0.4447      2.00000
    310      -0.4408      2.00000
    311      -0.4020      2.00000
    312      -0.3905      2.00000
    313      -0.3660      2.00000
    314      -0.3499      2.00000
    315      -0.3450      2.00000
    316      -0.3292      2.00000
    317      -0.3182      2.00000
    318      -0.3118      2.00000
    319      -0.2968      2.00000
    320      -0.2834      2.00000
    321      -0.2654      2.00000
    322      -0.2472      2.00000
    323      -0.2329      2.00000
    324      -0.2220      2.00000
    325      -0.2191      2.00000
    326      -0.1961      2.00000
    327      -0.1780      2.00000
    328      -0.1640      2.00000
    329      -0.1406      2.00000
    330      -0.1330      2.00000
    331      -0.1213      2.00000
    332      -0.1032      2.00000
    333      -0.0844      2.00000
    334      -0.0715      2.00000
    335      -0.0411      2.00000
    336      -0.0195      2.00000
    337      -0.0104      2.00000
    338       0.0027      2.00000
    339       0.0400      2.00000
    340       0.0538      2.00000
    341       0.0599      2.00000
    342       0.0890      2.00000
    343       0.0970      2.00000
    344       0.1181      2.00000
    345       0.1482      2.00000
    346       0.1822      2.00000
    347       0.1886      2.00000
    348       0.2044      2.00000
    349       0.2168      2.00000
    350       0.2381      2.00000
    351       0.2462      2.00000
    352       0.2742      2.00000
    353       0.2996      2.00000
    354       0.3260      2.00000
    355       0.3316      2.00000
    356       0.3726      2.00000
    357       0.3941      2.00000
    358       0.4178      2.00000
    359       0.4380      2.00000
    360       0.4674      2.00000
    361       0.4842      2.00000
    362       0.5117      2.00000
    363       0.5337      2.00000
    364       0.5630      2.00000
    365       0.6262      2.00000
    366       0.6707      2.00000
    367       0.6928      2.00000
    368       0.7021      2.00000
    369       0.7151      2.00000
    370       0.7995      2.00000
    371       0.8480      2.00000
    372       0.8846      2.00000
    373       0.9194      2.00000
    374       0.9280      2.00000
    375       0.9619      2.00000
    376       1.0064      2.00000
    377       1.0465      2.00000
    378       1.0699      2.00000
    379       1.0824      2.00000
    380       1.0885      2.00000
    381       1.0952      2.00000
    382       1.1127      2.00000
    383       1.1211      2.00000
    384       1.1480      2.00000
    385       1.1924      2.00000
    386       1.1997      2.00000
    387       1.2195      2.00000
    388       1.2290      2.00000
    389       1.2399      2.00000
    390       1.2634      2.00000
    391       1.2710      2.00000
    392       1.2879      2.00000
    393       1.3065      2.00000
    394       1.3200      2.00000
    395       1.3289      2.00000
    396       1.3308      2.00000
    397       1.3432      2.00000
    398       1.3664      2.00000
    399       1.3863      2.00000
    400       1.4019      2.00000
    401       1.4053      2.00000
    402       1.4102      2.00000
    403       1.4346      2.00000
    404       1.4447      2.00000
    405       1.4682      2.00000
    406       1.4773      2.00000
    407       1.4834      2.00000
    408       1.4912      2.00000
    409       1.5081      2.00000
    410       1.5154      2.00000
    411       1.5599      2.00000
    412       1.5634      2.00000
    413       1.5787      2.00000
    414       1.5887      2.00000
    415       1.5977      2.00000
    416       1.6191      2.00000
    417       1.6311      2.00000
    418       1.6486      2.00000
    419       1.6804      2.00000
    420       1.7117      2.00000
    421       1.7146      2.00000
    422       1.7300      2.00000
    423       1.7492      2.00000
    424       1.7640      2.00000
    425       1.7776      2.00000
    426       1.7987      2.00000
    427       1.8252      2.00000
    428       1.8859      2.00000
    429       1.9214      2.00000
    430       1.9387      2.00000
    431       1.9951      2.00000
    432       2.0284      2.00000
    433       7.5594      0.00000
    434       7.9499      0.00000
    435       8.0390      0.00000
    436       8.1033      0.00000
    437       8.1386      0.00000
    438       8.1672      0.00000
    439       8.3326      0.00000
    440       8.3515      0.00000
    441       8.4033      0.00000
    442       8.4307      0.00000
    443       8.4931      0.00000
    444       8.5121      0.00000
    445       8.5382      0.00000
    446       8.5757      0.00000
    447       8.6348      0.00000
    448       8.6496      0.00000
    449       8.6544      0.00000
    450       8.6844      0.00000
    451       8.7409      0.00000
    452       8.7486      0.00000
    453       8.7645      0.00000
    454       8.8002      0.00000
    455       8.8227      0.00000
    456       8.8308      0.00000
    457       8.8512      0.00000
    458       8.8756      0.00000
    459       8.9098      0.00000
    460       8.9283      0.00000
    461       8.9511      0.00000
    462       8.9814      0.00000
    463       8.9837      0.00000
    464       9.0052      0.00000
    465       9.0232      0.00000
    466       9.0453      0.00000
    467       9.0609      0.00000
    468       9.0977      0.00000
    469       9.1002      0.00000
    470       9.1223      0.00000
    471       9.1456      0.00000
    472       9.1581      0.00000
    473       9.1731      0.00000
    474       9.1824      0.00000
    475       9.1980      0.00000
    476       9.2216      0.00000
    477       9.2283      0.00000
    478       9.2394      0.00000
    479       9.2655      0.00000
    480       9.2800      0.00000
    481       9.2955      0.00000
    482       9.2970      0.00000
    483       9.3076      0.00000
    484       9.3253      0.00000
    485       9.3332      0.00000
    486       9.3571      0.00000
    487       9.3712      0.00000
    488       9.3795      0.00000
    489       9.3988      0.00000
    490       9.4215      0.00000
    491       9.4261      0.00000
    492       9.4376      0.00000
    493       9.4533      0.00000
    494       9.4705      0.00000
    495       9.4840      0.00000
    496       9.5055      0.00000
    497       9.5277      0.00000
    498       9.5349      0.00000
    499       9.5498      0.00000
    500       9.5641      0.00000
    501       9.5690      0.00000
    502       9.5753      0.00000
    503       9.5894      0.00000
    504       9.6059      0.00000
    505       9.6151      0.00000
    506       9.6356      0.00000
    507       9.6603      0.00000
    508       9.6686      0.00000
    509       9.6706      0.00000
    510       9.6837      0.00000
    511       9.7012      0.00000
    512       9.7235      0.00000
    513       9.7297      0.00000
    514       9.7420      0.00000
    515       9.7469      0.00000
    516       9.7603      0.00000
    517       9.7791      0.00000
    518       9.7937      0.00000
    519       9.8156      0.00000
    520       9.8404      0.00000
    521       9.8480      0.00000
    522       9.8590      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.021  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.543  -0.026   0.070  10.274
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.53464-16743.88368-15827.18330    27.18799    15.32977     2.60562
  Hartree  5550.78475  5650.27695  6121.35709     9.81736    16.83578     5.56718
  E(xc)   -4053.93909 -4053.14022 -4048.91043     0.21764     0.10608     0.01063
  Local   -1866.51387 -2156.17086 -3505.33604   -26.66857   -36.67433    -9.94142
  n-local -2182.81471 -2181.38509 -2199.61032     0.93349     0.16089     0.35847
  augment  1164.27377  1162.56396  1166.17619    -0.82023     0.34093     0.06855
  Kinetic 15137.31914 15106.46737 15079.78954   -14.93700     4.04303     1.17156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.52117   -51.36809   -49.81377    -4.26931     0.14215    -0.15942
  in kB     -47.44755   -50.23147   -48.71154    -4.17485     0.13900    -0.15589
  external pressure =      -48.80 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.414E+01 0.101E+03   -.112E+03 0.534E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   0.607E-04 0.322E-04 -.481E-04
   0.101E+03 0.356E+01 0.106E+03   -.120E+03 0.382E+01 -.132E+03   0.194E+02 -.738E+01 0.268E+02   -.319E-03 -.157E-03 0.162E-03
   0.105E+03 0.778E+01 0.905E+02   -.122E+03 0.196E+01 -.117E+03   0.170E+02 -.974E+01 0.263E+02   0.143E-03 0.290E-04 0.484E-03
   -.901E+02 0.200E+01 -.968E+02   0.106E+03 -.130E+02 0.123E+03   -.162E+02 0.110E+02 -.266E+02   0.129E-03 0.108E-03 0.441E-03
   -.108E+03 -.661E+01 -.110E+03   0.126E+03 -.218E+01 0.138E+03   -.174E+02 0.880E+01 -.283E+02   -.369E-03 -.139E-03 -.158E-03
   -.874E+02 -.141E+01 -.101E+03   0.104E+03 -.914E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.735E-04 -.283E-04 -.133E-03
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.643E+00 0.199E+02 0.267E+02   0.172E-03 0.767E-04 -.266E-04
   -.640E+02 0.847E+02 0.102E+03   0.671E+02 -.106E+03 -.129E+03   -.313E+01 0.209E+02 0.267E+02   0.365E-03 -.616E-04 0.137E-03
   -.674E+02 0.901E+02 0.821E+02   0.674E+02 -.111E+03 -.107E+03   -.260E-02 0.207E+02 0.248E+02   -.130E-03 0.108E-03 0.519E-03
   0.449E+02 -.769E+02 -.905E+02   -.433E+02 0.965E+02 0.117E+03   -.164E+01 -.196E+02 -.261E+02   0.197E-03 0.149E-04 0.372E-03
   0.696E+02 -.915E+02 -.109E+03   -.723E+02 0.112E+03 0.136E+03   0.272E+01 -.207E+02 -.273E+02   0.117E-03 -.329E-03 -.145E-03
   0.453E+02 -.760E+02 -.100E+03   -.445E+02 0.958E+02 0.128E+03   -.790E+00 -.198E+02 -.274E+02   0.118E-03 0.462E-04 -.162E-03
   -.425E+02 -.833E+02 0.998E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.933E-04 0.116E-03 -.254E-04
   -.427E+02 -.897E+02 0.102E+03   0.600E+02 0.101E+03 -.129E+03   -.173E+02 -.117E+02 0.269E+02   0.413E-06 0.204E-03 0.678E-04
   -.505E+02 -.928E+02 0.979E+02   0.680E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   -.131E-03 0.215E-03 0.425E-03
   0.431E+02 0.749E+02 -.102E+03   -.605E+02 -.832E+02 0.129E+03   0.174E+02 0.832E+01 -.269E+02   0.154E-03 0.298E-03 0.462E-03
   0.567E+02 0.828E+02 -.118E+03   -.726E+02 -.947E+02 0.144E+03   0.160E+02 0.120E+02 -.252E+02   0.173E-03 -.939E-04 -.577E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.957E+01 -.274E+02   -.160E-04 -.446E-04 -.198E-03
   -.932E+02 -.377E+01 0.101E+03   0.111E+03 -.557E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.586E-04 0.500E-04 0.752E-03
   -.915E+02 0.606E+01 0.972E+02   0.109E+03 -.158E+02 -.125E+03   -.178E+02 0.969E+01 0.280E+02   -.646E-03 -.494E-03 -.144E-02
   -.917E+02 -.151E+01 0.102E+03   0.109E+03 -.812E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   0.610E-04 -.116E-04 0.311E-03
   0.875E+02 -.914E+00 -.101E+03   -.104E+03 0.116E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.971E-04 0.231E-04 0.441E-03
   0.854E+02 -.287E+01 -.926E+02   -.100E+03 0.145E+02 0.120E+03   0.150E+02 -.116E+02 -.271E+02   0.860E-04 0.140E-03 -.103E-02
   0.878E+02 0.137E+01 -.990E+02   -.105E+03 0.913E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.114E-04 0.636E-04 0.480E-03
   0.523E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.129E+03   0.591E+00 -.200E+02 0.273E+02   0.342E-03 0.582E-04 0.663E-03
   0.530E+02 -.751E+02 0.936E+02   -.534E+02 0.945E+02 -.122E+03   0.409E+00 -.194E+02 0.284E+02   0.605E-03 -.535E-03 -.137E-02
   0.467E+02 -.768E+02 0.105E+03   -.469E+02 0.964E+02 -.131E+03   0.136E+00 -.196E+02 0.266E+02   0.282E-04 -.149E-06 0.281E-03
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.126E+01 0.194E+02 -.271E+02   0.129E-03 0.138E-03 0.463E-03
   -.510E+02 0.768E+02 -.842E+02   0.489E+02 -.958E+02 0.110E+03   0.207E+01 0.190E+02 -.262E+02   -.262E-03 0.355E-04 -.881E-03
   -.459E+02 0.704E+02 -.990E+02   0.453E+02 -.898E+02 0.127E+03   0.576E+00 0.194E+02 -.284E+02   -.140E-04 0.156E-03 0.447E-03
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   -.507E-04 0.208E-04 0.717E-03
   0.515E+02 0.581E+02 0.924E+02   -.690E+02 -.630E+02 -.121E+03   0.175E+02 0.495E+01 0.288E+02   0.663E-03 0.979E-03 -.153E-02
   0.429E+02 0.785E+02 0.106E+03   -.598E+02 -.881E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   -.225E-04 0.155E-03 0.281E-03
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.866E+01 -.271E+02   -.880E-04 0.819E-04 0.476E-03
   -.465E+02 -.648E+02 -.106E+03   0.632E+02 0.724E+02 0.133E+03   -.167E+02 -.755E+01 -.263E+02   0.183E-04 0.116E-02 -.114E-02
   -.403E+02 -.742E+02 -.981E+02   0.578E+02 0.822E+02 0.126E+03   -.176E+02 -.803E+01 -.283E+02   -.427E-04 -.302E-03 0.552E-03
   -.652E+02 -.238E+02 0.570E+00   0.910E+02 0.429E+02 -.505E+00   -.258E+02 -.191E+02 -.639E-01   0.174E-05 -.648E-04 0.219E-03
   -.669E+02 -.239E+02 0.226E+01   0.926E+02 0.440E+02 -.190E+01   -.257E+02 -.201E+02 -.361E+00   -.259E-03 0.341E-03 -.581E-03
   -.738E+02 -.201E+02 0.104E+02   0.999E+02 0.383E+02 -.109E+02   -.261E+02 -.182E+02 0.579E+00   0.730E-04 -.424E-04 0.498E-03
   0.667E+02 0.234E+02 0.206E+01   -.926E+02 -.421E+02 -.208E+01   0.260E+02 0.187E+02 0.184E-01   -.214E-04 0.995E-04 0.779E-03
   0.776E+02 0.174E+02 -.238E+01   -.101E+03 -.389E+02 0.213E+01   0.238E+02 0.215E+02 0.248E+00   -.269E-03 0.459E-04 -.884E-03
   0.617E+02 0.238E+02 -.609E+00   -.874E+02 -.429E+02 0.990E+00   0.257E+02 0.192E+02 -.380E+00   -.449E-04 0.784E-06 0.261E-04
   0.521E+02 -.413E+02 -.126E+01   -.816E+02 0.540E+02 0.138E+01   0.295E+02 -.127E+02 -.117E+00   0.108E-03 0.489E-04 0.260E-03
   0.531E+02 -.404E+02 0.206E+01   -.829E+02 0.530E+02 -.242E+01   0.298E+02 -.127E+02 0.350E+00   0.358E-03 0.411E-03 -.715E-03
   0.517E+02 -.417E+02 0.535E+00   -.808E+02 0.553E+02 0.246E+00   0.291E+02 -.136E+02 -.780E+00   0.239E-04 0.182E-03 0.627E-03
   -.512E+02 0.442E+02 0.892E+00   0.804E+02 -.570E+02 -.139E+01   -.292E+02 0.128E+02 0.503E+00   0.594E-04 0.982E-04 0.884E-03
   -.566E+02 0.231E+02 -.746E+01   0.869E+02 -.349E+02 0.740E+01   -.304E+02 0.118E+02 0.616E-01   0.401E-03 0.428E-03 -.967E-03
   -.517E+02 0.438E+02 0.153E+01   0.812E+02 -.565E+02 -.144E+01   -.295E+02 0.127E+02 -.917E-01   0.559E-04 0.397E-04 -.140E-04
   0.108E+02 0.666E+02 -.301E-01   -.698E+01 -.985E+02 0.128E+00   -.377E+01 0.319E+02 -.974E-01   0.104E-03 0.130E-03 0.208E-03
   -.398E+01 0.671E+02 -.616E+01   0.914E+01 -.994E+02 0.711E+01   -.516E+01 0.323E+02 -.947E+00   0.164E-04 0.984E-04 -.607E-03
   0.176E+02 0.700E+02 -.315E+01   -.144E+02 -.102E+03 0.409E+01   -.321E+01 0.317E+02 -.941E+00   -.350E-04 -.736E-04 0.666E-03
   -.953E+01 -.680E+02 -.143E+01   0.590E+01 0.999E+02 0.151E+01   0.363E+01 -.319E+02 -.818E-01   0.138E-03 0.146E-03 0.830E-03
   0.135E+02 -.564E+02 -.320E+01   -.206E+02 0.877E+02 0.293E+01   0.703E+01 -.313E+02 0.276E+00   -.182E-03 0.870E-04 -.808E-03
   -.961E+01 -.668E+02 0.316E+01   0.575E+01 0.986E+02 -.317E+01   0.386E+01 -.319E+02 0.105E-01   0.203E-04 0.480E-04 0.204E-04
   -.858E+02 0.131E+02 0.215E+01   0.114E+03 0.165E+01 -.281E+01   -.285E+02 -.148E+02 0.655E+00   -.261E-04 -.236E-05 0.108E-03
   -.792E+02 0.841E+01 0.171E+02   0.107E+03 0.719E+01 -.201E+02   -.276E+02 -.156E+02 0.302E+01   0.422E-04 0.298E-03 -.630E-03
   -.875E+02 0.133E+02 -.333E+01   0.116E+03 0.155E+01 0.347E+01   -.289E+02 -.148E+02 -.137E+00   0.275E-04 0.198E-04 0.493E-03
   0.843E+02 -.135E+02 0.259E+01   -.113E+03 -.139E+01 -.336E+01   0.285E+02 0.149E+02 0.776E+00   0.946E-04 0.757E-04 0.861E-03
   0.698E+02 0.753E+01 0.258E+01   -.964E+02 -.242E+02 -.312E+01   0.266E+02 0.166E+02 0.541E+00   0.196E-04 0.127E-03 -.245E-03
   0.854E+02 -.126E+02 0.661E+01   -.114E+03 -.222E+01 -.736E+01   0.283E+02 0.149E+02 0.753E+00   0.347E-04 -.959E-05 -.248E-04
   0.319E+02 -.811E+02 0.391E+01   -.589E+02 0.983E+02 -.478E+01   0.270E+02 -.172E+02 0.869E+00   0.139E-03 0.590E-04 0.115E-03
   0.405E+02 -.755E+02 0.804E+01   -.682E+02 0.921E+02 -.104E+02   0.276E+02 -.166E+02 0.234E+01   -.162E-03 0.203E-03 -.622E-03
   0.319E+02 -.849E+02 0.509E+01   -.591E+02 0.103E+03 -.585E+01   0.273E+02 -.177E+02 0.755E+00   0.723E-04 0.873E-04 0.355E-03
   -.350E+02 0.830E+02 0.200E+01   0.622E+02 -.101E+03 -.257E+01   -.272E+02 0.176E+02 0.574E+00   0.103E-03 0.117E-03 0.754E-03
   -.561E+02 0.556E+02 -.179E+02   0.843E+02 -.693E+02 0.195E+02   -.282E+02 0.137E+02 -.160E+01   -.155E-03 -.615E-04 -.197E-03
   -.317E+02 0.805E+02 0.283E+01   0.587E+02 -.978E+02 -.297E+01   -.270E+02 0.173E+02 0.147E+00   0.629E-04 0.541E-04 -.165E-04
   0.555E+02 0.674E+02 0.221E+01   -.569E+02 -.995E+02 -.302E+01   0.141E+01 0.321E+02 0.811E+00   -.892E-04 0.111E-03 0.138E-03
   0.575E+02 0.676E+02 0.107E+02   -.594E+02 -.995E+02 -.121E+02   0.191E+01 0.319E+02 0.145E+01   0.231E-03 0.177E-03 -.459E-03
   0.627E+02 0.681E+02 0.936E+01   -.648E+02 -.100E+03 -.107E+02   0.214E+01 0.321E+02 0.131E+01   -.148E-03 0.164E-03 0.160E-03
   -.546E+02 -.671E+02 0.381E+01   0.561E+02 0.991E+02 -.495E+01   -.146E+01 -.320E+02 0.114E+01   0.469E-04 0.759E-04 0.814E-03
   -.450E+02 -.639E+02 -.295E+02   0.457E+02 0.956E+02 0.356E+02   -.767E+00 -.317E+02 -.607E+01   0.220E-03 -.151E-04 -.186E-03
   -.532E+02 -.675E+02 0.154E+01   0.546E+02 0.994E+02 -.149E+01   -.136E+01 -.320E+02 -.437E-01   -.609E-04 0.558E-04 0.138E-04
   -.774E-01 0.159E+00 0.301E+02   0.519E-01 -.237E-01 -.630E+02   0.261E-01 -.134E+00 0.329E+02   0.263E-04 0.902E-04 0.279E-03
   -.177E+02 -.378E+02 0.288E+02   0.289E+02 0.628E+02 -.465E+02   -.112E+02 -.251E+02 0.177E+02   -.822E-03 -.134E-02 0.169E-02
   -.590E-02 0.193E+01 0.502E+02   -.399E+00 -.235E+01 -.826E+02   0.404E+00 0.415E+00 0.325E+02   -.676E-04 -.815E-04 0.872E-03
   0.201E-01 -.229E+01 0.231E+02   0.330E+00 0.324E+01 -.560E+02   -.349E+00 -.952E+00 0.329E+02   0.310E-04 0.557E-04 0.299E-03
   0.339E+02 0.766E+02 -.495E+02   -.456E+02 -.106E+03 0.653E+02   0.117E+02 0.293E+02 -.158E+02   -.821E-03 -.160E-02 -.369E-02
   0.263E-01 0.280E+00 0.302E+02   -.262E+00 -.508E+00 -.630E+02   0.236E+00 0.229E+00 0.328E+02   -.231E-05 0.250E-04 -.565E-04
   0.107E+03 0.456E+02 0.269E+01   -.105E+03 -.464E+02 -.269E+01   -.195E+01 0.813E+00 0.102E-02   -.360E-04 0.124E-03 0.354E-03
   0.113E+03 0.582E+02 0.126E+02   -.110E+03 -.577E+02 -.128E+02   -.260E+01 -.504E+00 0.195E+00   0.132E-03 0.222E-03 -.888E-03
   0.115E+03 0.357E+02 0.424E+02   -.113E+03 -.369E+02 -.408E+02   -.190E+01 0.129E+01 -.160E+01   -.194E-04 0.361E-03 0.968E-03
   -.105E+03 -.443E+02 -.344E+01   0.103E+03 0.451E+02 0.307E+01   0.189E+01 -.843E+00 0.370E+00   -.145E-03 0.174E-04 0.122E-02
   -.125E+03 -.653E+02 -.675E+01   0.122E+03 0.644E+02 0.771E+01   0.317E+01 0.915E+00 -.950E+00   -.320E-03 -.508E-03 -.182E-02
   -.107E+03 -.483E+02 0.110E+02   0.105E+03 0.490E+02 -.106E+02   0.200E+01 -.729E+00 -.446E+00   -.814E-04 0.488E-04 -.199E-04
   -.965E+02 0.703E+02 0.290E+01   0.961E+02 -.682E+02 -.291E+01   0.329E+00 -.210E+01 0.466E-02   0.219E-04 -.133E-03 0.356E-03
   -.100E+03 0.640E+02 0.232E+01   0.992E+02 -.620E+02 -.309E+01   0.995E+00 -.201E+01 0.771E+00   0.981E-04 -.476E-03 -.519E-03
   -.103E+03 0.720E+02 0.278E+02   0.103E+03 -.700E+02 -.269E+02   0.230E-01 -.201E+01 -.953E+00   -.215E-03 -.179E-03 0.916E-03
   0.935E+02 -.752E+02 -.335E+01   -.932E+02 0.730E+02 0.293E+01   -.274E+00 0.215E+01 0.413E+00   0.752E-04 -.146E-03 0.111E-02
   0.109E+03 -.446E+02 -.169E+02   -.106E+03 0.427E+02 0.170E+02   -.215E+01 0.198E+01 -.694E-01   0.657E-03 -.290E-03 -.151E-02
   0.928E+02 -.690E+02 0.117E+02   -.925E+02 0.669E+02 -.113E+02   -.345E+00 0.208E+01 -.439E+00   -.191E-04 -.771E-04 0.798E-04
   -.104E+02 -.118E+03 0.374E+01   0.881E+01 0.116E+03 -.373E+01   0.160E+01 0.132E+01 -.111E-01   0.917E-04 0.724E-04 0.297E-03
   0.158E+02 -.116E+03 -.476E+01   -.163E+02 0.114E+03 0.392E+01   0.494E+00 0.210E+01 0.841E+00   -.255E-03 -.521E-04 -.552E-03
   -.142E+02 -.124E+03 0.302E+02   0.124E+02 0.123E+03 -.295E+02   0.182E+01 0.120E+01 -.764E+00   0.120E-03 -.213E-03 0.921E-03
   0.106E+02 0.118E+03 -.597E+01   -.894E+01 -.116E+03 0.552E+01   -.167E+01 -.138E+01 0.449E+00   0.162E-03 0.494E-04 0.109E-02
   -.540E+02 0.105E+03 -.102E+02   0.530E+02 -.103E+03 0.106E+02   0.101E+01 -.256E+01 -.424E+00   -.629E-03 0.457E-03 -.141E-02
   0.119E+02 0.116E+03 0.118E+02   -.103E+02 -.114E+03 -.113E+02   -.160E+01 -.138E+01 -.484E+00   0.118E-03 0.416E-04 0.423E-04
   -.745E+01 0.318E+01 -.573E+02   0.752E+01 -.320E+01 0.570E+02   -.746E-01 0.163E-01 0.317E+00   0.569E-04 0.110E-03 0.498E-03
   0.248E+01 0.187E+02 -.446E+02   -.220E+01 -.187E+02 0.451E+02   -.288E+00 -.214E-01 -.486E+00   0.118E-03 0.752E-05 0.378E-03
   0.176E+00 0.248E+01 -.489E+02   -.132E+00 -.243E+01 0.492E+02   -.438E-01 -.525E-01 -.298E+00   0.246E-04 -.203E-04 -.159E-03
   0.114E+02 0.569E+01 0.440E+02   -.113E+02 -.547E+01 -.446E+02   -.140E+00 -.214E+00 0.608E+00   -.135E-03 0.204E-03 0.688E-03
   0.943E+01 -.131E+02 0.540E+02   -.967E+01 0.130E+02 -.533E+02   0.240E+00 0.682E-01 -.748E+00   0.469E-04 0.191E-03 0.470E-04
   0.978E+00 -.383E+00 0.549E+02   -.938E+00 0.364E+00 -.549E+02   -.392E-01 0.201E-01 0.486E-04   -.757E-04 0.184E-04 -.165E-03
   0.308E+01 -.507E+00 -.621E+02   -.300E+01 0.473E+00 0.618E+02   -.724E-01 0.342E-01 0.308E+00   -.911E-04 0.397E-04 0.104E-02
   0.674E+01 -.179E+02 -.575E+02   -.718E+01 0.177E+02 0.571E+02   0.449E+00 0.174E+00 0.343E+00   -.438E-04 0.288E-03 -.207E-02
   0.203E+01 0.385E+01 -.315E+02   -.192E+01 -.373E+01 0.325E+02   -.111E+00 -.117E+00 -.105E+01   -.128E-05 0.610E-04 0.488E-03
   -.551E+01 0.210E+01 0.437E+02   0.544E+01 -.209E+01 -.443E+02   0.680E-01 -.719E-02 0.539E+00   0.466E-04 0.423E-04 0.110E-02
   -.126E+02 -.106E+02 0.257E+02   0.123E+02 0.101E+02 -.268E+02   0.227E+00 0.547E+00 0.113E+01   0.206E-03 0.230E-03 -.213E-02
   0.304E+01 0.320E+01 0.733E+02   -.293E+01 -.313E+01 -.727E+02   -.112E+00 -.703E-01 -.659E+00   0.911E-06 -.180E-04 0.547E-03
   0.102E+02 0.413E+02 0.988E+00   -.112E+02 -.405E+02 -.877E+00   0.100E+01 -.741E+00 -.113E+00   -.721E-04 -.143E-03 0.121E-03
   0.704E+01 0.366E+02 0.585E+01   -.820E+01 -.362E+02 -.576E+01   0.116E+01 -.418E+00 -.893E-01   0.138E-03 -.199E-03 -.527E-03
   0.113E+02 0.430E+02 -.110E+01   -.123E+02 -.421E+02 0.159E+01   0.102E+01 -.940E+00 -.495E+00   0.102E-03 -.115E-03 0.440E-03
   -.863E+01 -.417E+02 0.175E+01   0.967E+01 0.409E+02 -.184E+01   -.103E+01 0.834E+00 0.869E-01   -.575E-04 -.264E-03 0.503E-03
   -.144E+02 -.312E+02 -.163E+01   0.162E+02 0.302E+02 0.163E+01   -.177E+01 0.102E+01 0.663E-02   0.241E-03 -.147E-03 -.832E-03
   -.862E+01 -.416E+02 0.331E+01   0.969E+01 0.408E+02 -.301E+01   -.107E+01 0.775E+00 -.302E+00   -.386E-05 -.141E-03 -.468E-04
   -.411E+02 -.131E+02 0.149E+01   0.410E+02 0.118E+02 -.139E+01   0.143E+00 0.129E+01 -.102E+00   0.106E-03 -.254E-04 0.108E-03
   -.439E+02 -.742E+01 0.581E+01   0.439E+02 0.651E+01 -.596E+01   0.357E-01 0.900E+00 0.150E+00   -.823E-04 0.926E-04 -.582E-03
   -.463E+02 -.175E+02 0.802E+00   0.457E+02 0.160E+02 -.163E+00   0.542E+00 0.145E+01 -.641E+00   0.150E-04 0.117E-03 0.470E-03
   0.423E+02 0.142E+02 0.356E+01   -.420E+02 -.129E+02 -.374E+01   -.341E+00 -.127E+01 0.171E+00   0.613E-04 0.206E-05 0.643E-03
   0.461E+02 -.590E+00 -.647E+01   -.462E+02 0.263E+01 0.626E+01   0.483E-01 -.205E+01 0.228E+00   -.158E-03 0.609E-04 -.777E-03
   0.402E+02 0.121E+02 0.301E+01   -.401E+02 -.108E+02 -.271E+01   -.140E+00 -.129E+01 -.297E+00   0.894E-04 0.165E-04 -.853E-04
   0.315E+02 -.286E+02 0.300E+00   -.304E+02 0.291E+02 -.186E+00   -.113E+01 -.509E+00 -.114E+00   -.140E-03 -.155E-05 0.891E-04
   0.254E+02 -.248E+02 -.815E+00   -.249E+02 0.255E+02 0.154E-01   -.558E+00 -.706E+00 0.796E+00   -.104E-03 0.818E-05 -.376E-03
   0.327E+02 -.285E+02 0.428E+01   -.316E+02 0.289E+02 -.365E+01   -.112E+01 -.411E+00 -.629E+00   -.375E-04 -.105E-04 0.331E-03
   -.310E+02 0.278E+02 -.336E+00   0.297E+02 -.283E+02 0.199E+00   0.123E+01 0.547E+00 0.133E+00   -.965E-04 0.608E-04 0.500E-03
   -.176E+02 0.177E+02 -.158E+02   0.173E+02 -.179E+02 0.140E+02   0.270E+00 0.208E+00 0.174E+01   0.275E-05 0.228E-03 -.571E-03
   -.307E+02 0.295E+02 0.304E+01   0.296E+02 -.300E+02 -.264E+01   0.116E+01 0.513E+00 -.400E+00   -.105E-03 0.355E-04 0.103E-04
   0.785E+00 0.925E+00 -.776E+02   -.869E+00 -.114E+01 0.854E+02   0.842E-01 0.214E+00 -.784E+01   -.914E-05 -.187E-04 0.429E-04
   -.111E+02 -.182E+02 -.346E+02   0.131E+02 0.231E+02 0.380E+02   -.198E+01 -.488E+01 -.337E+01   0.911E-04 0.272E-03 -.317E-04
   -.292E+00 -.301E+00 -.755E+02   0.338E+00 0.351E+00 0.833E+02   -.462E-01 -.496E-01 -.785E+01   0.974E-06 0.600E-05 -.304E-04
   0.840E-02 0.358E+00 -.751E+02   -.806E-02 -.389E+00 0.829E+02   0.148E-03 0.326E-01 -.786E+01   -.333E-06 0.783E-05 0.107E-03
   -.151E+01 -.687E+01 0.555E+02   0.177E+01 0.777E+01 -.625E+02   -.269E+00 -.926E+00 0.702E+01   -.651E-04 -.131E-03 -.512E-03
   -.633E+00 -.241E+00 -.713E+02   0.708E+00 0.302E+00 0.791E+02   -.738E-01 -.600E-01 -.787E+01   -.505E-05 -.449E-05 0.983E-04
   0.196E+02 0.410E+02 -.388E+02   -.222E+02 -.470E+02 0.428E+02   0.266E+01 0.601E+01 -.408E+01   0.267E-04 0.998E-04 -.174E-03
 -----------------------------------------------------------------------------------------------
   -.997E+00 -.206E+01 -.990E+02   -.213E-13 -.227E-12 -.377E-12   0.100E+01 0.205E+01 0.990E+02   0.664E-03 0.310E-02 0.115E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84473      0.68029      0.43226         0.000059      0.000502      0.000382
      2.72935      0.59713      7.40436        -0.004323     -0.002134      0.002320
      2.89735      0.69447     14.24471        -0.001138     -0.000657      0.000945
      1.86840      7.53784      6.39276         0.002460      0.001398      0.002617
      2.00006      7.58052     13.29159        -0.001602      0.001046     -0.002376
      1.87103      7.54840     20.21916        -0.000567     -0.000106      0.000946
      7.54713      2.10817      0.43643         0.001479      0.000735      0.000960
      7.61369      2.08458      7.37774         0.005399      0.001420      0.005364
      7.48759      2.11402     14.26636         0.001235     -0.001682      0.000371
     -2.65890      6.11744      6.37046         0.001655      0.004052      0.003947
     -2.84854      6.21955     13.26387        -0.000298     -0.001708     -0.004166
     -2.70450      6.13008     20.21317         0.000932      0.001248      0.001218
      3.94355      5.46943      0.43966        -0.000280      0.001297      0.000877
      3.96880      5.54875      7.38491         0.001896      0.003303     -0.000542
      3.95496      5.46486     14.28302        -0.000083      0.004611      0.001091
      0.82370      2.87367      6.41456        -0.000077      0.001485      0.003455
      0.77629      2.44785     13.09019         0.002073     -0.005112     -0.010016
      0.82359      2.84000     20.20140        -0.000614     -0.000796      0.000351
      1.94146      7.59231      3.89385        -0.000914      0.001554      0.002969
      2.00167      7.56643     10.79968        -0.008121     -0.005777     -0.004412
      1.94482      7.58531     17.72054         0.001044      0.000242      0.000463
      2.90397      0.72175      2.93403        -0.000393      0.001401      0.002595
      2.96501      0.74723      9.88636         0.000651     -0.000911     -0.001476
      2.87887      0.72141     16.75047        -0.001645      0.001660      0.002233
     -2.74935      6.14430      3.87453         0.002990      0.000084      0.001306
     -2.75721      6.13989     10.78016         0.008625     -0.000875     -0.007064
     -2.75008      6.13841     17.71080         0.000136      0.000807      0.000123
      7.46696      2.14777      2.93672         0.000592      0.000834      0.001466
      7.36795      2.22213      9.85650         0.000668      0.004218     -0.001810
      7.48097      2.18021     16.76426        -0.000477     -0.000125      0.002258
      0.82678      2.76756      3.90905         0.001412      0.001380      0.003900
      0.85327      2.98946     10.66722         0.000889      0.006533     -0.009545
      0.82574      2.82667     17.69636        -0.000129      0.000803     -0.000675
      3.95265      5.38303      2.94084         0.000593      0.000940      0.001398
      3.94253      5.42936      9.88794         0.001332      0.009960     -0.000255
      3.94135      5.32862     16.77979        -0.000097     -0.002763      0.001155
     -0.84204      4.01901      1.68405         0.003966      0.003053      0.000817
     -0.89317      4.07039      8.60022         0.004621      0.007245      0.001600
     -0.82338      4.00585     15.45103         0.002704      0.000188      0.000040
      5.61923      4.25552      5.13595         0.003768      0.003947      0.000033
      5.69282      4.17766     12.04921         0.001020      0.002957     -0.001874
      5.62501      4.24178     18.96941         0.003069      0.002763      0.000862
      1.70906      5.51824      1.69025        -0.002946      0.002015      0.001292
      1.71885      5.55625      8.60751        -0.003562      0.005288     -0.001437
      1.71216      5.54654     15.51804        -0.001445      0.002913      0.001853
      3.05889      2.72336      5.15420        -0.002271      0.001299      0.001164
      3.06544      2.69171     11.99585        -0.000175      0.002971     -0.001693
      3.06346      2.74343     18.94865        -0.003238      0.001618      0.000043
     -0.85918      6.98965      1.68181         0.001166     -0.000911      0.000663
     -0.84935      6.98058      8.63721         0.001278     -0.004067      0.000219
     -0.86559      6.99385     15.51524        -0.000966     -0.001004      0.001737
      5.64913      1.28335      5.14878         0.001573     -0.001642      0.001440
      5.65811      1.25406     12.03776        -0.000213     -0.003397     -0.000597
      5.63937      1.27950     18.95545         0.000616     -0.002391      0.000394
      5.02761      1.02885      1.64321        -0.000160      0.000449      0.000280
      4.99428      1.03577      8.47102        -0.005185     -0.000305     -0.001923
      5.04011      1.02944     15.50234        -0.002054     -0.000722      0.000095
     -0.25044      7.24674      5.09826        -0.000388      0.000478      0.002634
     -0.14864      7.18919     12.04543        -0.007338     -0.000891      0.005487
     -0.24685      7.23883     18.91425        -0.000804     -0.000320     -0.000248
      6.14953      3.83227      1.63408         0.002218      0.000375      0.000084
      6.11998      3.84240      8.45146         0.003919     -0.000663     -0.001286
      6.15214      3.86705     15.46052         0.001759     -0.000001     -0.001393
     -1.36820      4.41185      5.08655         0.002515      0.000244      0.001570
     -1.35049      4.53787     12.11817         0.002569     -0.004226      0.004332
     -1.36913      4.43141     18.94042         0.001612      0.000010      0.000596
      3.15218      3.39806      1.64084        -0.000251      0.000948      0.000499
      3.16236      3.44114      8.54210         0.001098      0.012033      0.001915
      3.10228      3.39174     15.41894        -0.001724      0.003538     -0.003225
      1.62237      4.84994      5.10073         0.000504      0.001744      0.001085
      1.60499      4.75345     12.27237        -0.000229      0.002334      0.004624
      1.61555      4.86239     18.94348        -0.000716      0.000304      0.001013
      4.77642      8.26598      1.91259         0.000528      0.000837      0.002701
      4.73306      8.21985      9.09492        -0.011171     -0.022873      0.027143
      4.76682      8.26523     15.85612        -0.000373      0.000024      0.005437
      4.77751      8.25483      5.36727         0.001287      0.001174     -0.005354
      0.08059      0.24310     11.85835        -0.007936     -0.017274     -0.013744
      4.77655      8.26442     19.16322         0.000052      0.000147      0.000312
      1.19332      2.06478      1.66223         0.000455      0.000712      0.000249
      1.18417      2.03734      8.56091         0.000364      0.000503      0.001639
      1.17107      2.02135     15.52040        -0.000725     -0.000227     -0.003075
      3.57569      6.19330      5.10182         0.000861      0.001411     -0.000939
      3.55963      6.12399     12.12113        -0.000043      0.003222      0.002627
      3.57400      6.19039     18.96651         0.000302     -0.000173      0.000381
      2.38489      8.26845      1.66246         0.000273      0.001216      0.000166
      7.10413      0.02286      8.53408        -0.002929      0.003183      0.003402
      7.18768      0.01051     15.54512        -0.000638      0.000225      0.000347
     -2.38830      8.26557      5.09180         0.000715      0.001656     -0.000720
     -2.16513      8.24469     12.04899        -0.004838      0.000596      0.001856
     -2.37763      8.26801     18.95984         0.000161      0.001063      0.000116
      5.96880      6.19471      1.65765         0.000003      0.000472     -0.000037
     -3.45595      6.18567      8.51149         0.007861     -0.001133      0.000980
      5.94192      6.22340     15.53674         0.000098      0.000050     -0.000058
      8.35645      2.05195      5.09570        -0.000068      0.000416      0.000076
      7.97635      2.27476     12.04710         0.002728     -0.004314      0.002394
      8.35349      2.07019     18.96248        -0.000428      0.000137      0.000017
      0.01203      5.51434      6.83504         0.001714      0.000738     -0.000077
      0.00978      5.57955     13.85225        -0.000673      0.000426      0.002444
      0.00203      5.52011     20.69398         0.000363      0.001236      0.000374
      4.75644      2.78231      6.78635        -0.000307      0.003452      0.000065
      4.74259      2.73379     13.78803        -0.000219      0.000071     -0.000682
      4.77176      2.74860     20.66576         0.000216      0.000682     -0.000072
      4.77859      2.75266      3.38199         0.001058      0.001101     -0.000415
      4.75568      2.74643     10.25342         0.000687     -0.000275      0.000876
      4.77530      2.78145     17.25671        -0.000249      0.001275     -0.000423
     -0.00379      5.51260      3.36937         0.000257      0.001479      0.000100
      0.04858      5.44259     10.30204         0.000823      0.002098      0.003605
     -0.00300      5.49316     17.24324        -0.000040     -0.000251      0.000409
      3.67480      0.24751      1.67231         0.002877      0.003220     -0.002197
      3.65962      0.23261      8.59257        -0.000869      0.011440      0.002072
      3.68479      0.25509     15.51585         0.002037      0.002562     -0.002128
      1.10480      8.02271      5.12755         0.002598      0.007439     -0.002485
      1.18591      8.00271     12.04218        -0.003113      0.007223      0.007313
      1.10566      8.02077     18.95535         0.000204      0.005166      0.001082
      7.50107      3.04879      1.67204        -0.004731     -0.001116     -0.000765
      7.47623      3.07700      8.56022        -0.007507     -0.007864      0.001931
      7.49090      3.06806     15.49837        -0.002938      0.000390     -0.001530
     -2.71023      5.20819      5.11028        -0.003593     -0.003412     -0.006481
     -2.74221      5.25975     12.05244        -0.002094     -0.005488      0.010253
     -2.72109      5.21458     18.96187        -0.004579     -0.002495      0.000596
      3.15446      4.96018      1.67740         0.004260     -0.000595     -0.000399
      3.16673      5.00469      8.59533         0.005516     -0.009522     -0.003825
      3.14167      4.95064     15.50864         0.001296     -0.003055      0.000759
      1.61356      3.28784      5.14040         0.003272     -0.001899     -0.003391
      1.60868      3.21875     11.99906         0.003990     -0.005748      0.007651
      1.61662      3.29952     18.95127         0.004925     -0.000890     -0.000717
      4.76711      8.22823      6.34468         0.000921      0.000332      0.002710
      0.40750      1.06955     12.37336        -0.001774     -0.008082     -0.017952
     -4.76956      8.27076     20.14205         0.000218      0.000598      0.000009
      4.77653      8.26188      2.89088         0.000463      0.000959     -0.000695
      0.13015      0.40135     10.86189        -0.010608     -0.025724     -0.020138
     -4.77568      8.27318     16.83578         0.000312      0.000906     -0.002556
      4.39652      7.45448      9.61075        -0.002929     -0.014465     -0.026306
 -----------------------------------------------------------------------------------
    total drift:                                0.003576     -0.004567     -0.007506


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69562505 eV

  energy  without entropy=     -941.69562505  energy(sigma->0) =     -941.69562505
 
 d Force = 0.6722237E-03[ 0.644E-03, 0.700E-03]  d Energy = 0.6793990E-03-0.718E-05
 d Force = 0.1116173E+00[ 0.111E+00, 0.112E+00]  d Ewald  = 0.1116203E+00-0.301E-05


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.52117     -4.26931     -0.15942
     -4.26931    -51.36809      0.14215
     -0.15942      0.14215    -49.81377
  FORCES: max atom, RMS     0.037212    0.007538
  FORCE total and by dimension    0.086938    0.027143
  Stress total and by dimension   86.665689   51.368087
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.365E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4457
 eigenvalue spectrum of G is  0.3202  0.5711


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


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

 real space projection operators:
  total allocation   :      61449.48 KBytes
  max/ min on nodes  :       5758.38       4789.59

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.69: real time    9.74


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.2972233E-03  (-0.8688574E-02)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8834919 magnetization 

 Broyden mixing:
  rms(total) = 0.65537E-02    rms(broyden)= 0.65179E-02
  rms(prec ) = 0.66699E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.25227560
  -Hartree energ DENC   =    -17322.32292408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95341769
  PAW double counting   =    101783.40380423  -101779.93188691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61445810
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69592229 eV

  energy without entropy =     -941.69592229  energy(sigma->0) =     -941.69592229


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




----------------------------------------- Iteration   20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1846454E-03  (-0.2075176E-03)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8834492 magnetization 

 Broyden mixing:
  rms(total) = 0.30548E-02    rms(broyden)= 0.30450E-02
  rms(prec ) = 0.31972E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9980
  0.9980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.25227560
  -Hartree energ DENC   =    -17322.31975827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95342717
  PAW double counting   =    101782.85457570  -101779.38294206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61753435
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69610694 eV

  energy without entropy =     -941.69610694  energy(sigma->0) =     -941.69610694


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




----------------------------------------- Iteration   20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4791
 total energy-change (2. order) : 0.1764318E-04  (-0.6298565E-05)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8834866 magnetization 

 Broyden mixing:
  rms(total) = 0.18551E-02    rms(broyden)= 0.18538E-02
  rms(prec ) = 0.19485E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6452
  1.0266  2.2637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.25227560
  -Hartree energ DENC   =    -17322.30818428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95292265
  PAW double counting   =    101782.64973010  -101779.17836243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62832021
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69608930 eV

  energy without entropy =     -941.69608930  energy(sigma->0) =     -941.69608930


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




----------------------------------------- Iteration   20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  3945
 total energy-change (2. order) : 0.3508976E-05  (-0.4671788E-05)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8835442 magnetization 

 Broyden mixing:
  rms(total) = 0.52971E-03    rms(broyden)= 0.52881E-03
  rms(prec ) = 0.56400E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3998
  2.2442  0.9775  0.9775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.25227560
  -Hartree energ DENC   =    -17322.29742204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95264983
  PAW double counting   =    101782.33249800  -101778.86164854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63828791
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69608579 eV

  energy without entropy =     -941.69608579  energy(sigma->0) =     -941.69608579


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




----------------------------------------- Iteration   20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.60: real time    0.60
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    1.01

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) : 0.1131528E-05  (-0.2654175E-06)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8835303 magnetization 

 Broyden mixing:
  rms(total) = 0.23858E-03    rms(broyden)= 0.23847E-03
  rms(prec ) = 0.25440E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4169
  2.3218  0.9425  1.2018  1.2018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.25227560
  -Hartree energ DENC   =    -17322.29922162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95279745
  PAW double counting   =    101782.32713930  -101778.85634100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63658366
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69608466 eV

  energy without entropy =     -941.69608466  energy(sigma->0) =     -941.69608466


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




----------------------------------------- Iteration   20(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.49: real time    0.49
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.85: real time    0.85

 eigenvalue-minimisations  :  2551
 total energy-change (2. order) :-0.3643800E-07  (-0.1593116E-06)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8835303 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.25227560
  -Hartree energ DENC   =    -17322.29973418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95286169
  PAW double counting   =    101782.31500830  -101778.84422281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63612257
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69608469 eV

  energy without entropy =     -941.69608469  energy(sigma->0) =     -941.69608469


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




 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 -71.2489       2 -71.6255       3 -71.5843       4 -71.3755       5 -71.7995
       6 -71.2421       7 -71.2389       8 -71.6167       9 -71.6131      10 -71.4094
      11 -71.7555      12 -71.2559      13 -71.2513      14 -71.5208      15 -71.5942
      16 -71.3747      17 -72.0962      18 -71.2420      19 -71.3329      20 -71.8075
      21 -71.3074      22 -71.2344      23 -71.6443      24 -71.4545      25 -71.3437
      26 -71.7270      27 -71.3173      28 -71.2266      29 -71.7034      30 -71.4354
      31 -71.3338      32 -71.7606      33 -71.3228      34 -71.2362      35 -71.7094
      36 -71.4522      37 -71.4643      38 -71.8114      39 -71.7819      40 -71.6091
      41 -72.0511      42 -71.5195      43 -71.4694      44 -71.7543      45 -71.7467
      46 -71.6148      47 -71.9811      48 -71.5170      49 -71.4678      50 -71.8111
      51 -71.7762      52 -71.5878      53 -72.1177      54 -71.5039      55 -71.4451
      56 -71.8604      57 -71.7137      58 -71.5604      59 -72.1317      60 -71.4878
      61 -71.4411      62 -71.8189      63 -71.7001      64 -71.5565      65 -72.0621
      66 -71.4979      67 -71.4501      68 -71.7736      69 -71.7390      70 -71.5725
      71 -72.0595      72 -71.4932      73 -70.9214      74 -71.4970      75 -71.0923
      76 -71.0787      77 -73.4849      78 -70.9746      79 -44.3446      80 -44.9071
      81 -44.6902      82 -44.4500      83 -45.2641      84 -44.3772      85 -44.3163
      86 -44.7407      87 -44.5266      88 -44.4606      89 -44.9502      90 -44.3798
      91 -44.3182      92 -44.8116      93 -44.5357      94 -44.4457      95 -45.0833
      96 -44.3690      97 -44.8633      98 -44.9134      99 -44.6440     100 -44.7175
     101 -45.0357     102 -44.5681     103 -44.7095     104 -45.0865     105 -44.8076
     106 -44.6131     107 -45.0425     108 -44.7275     109 -86.2837     110 -86.6648
     111 -86.5581     112 -86.3976     113 -86.8846     114 -86.3217     115 -86.2797
     116 -86.6623     117 -86.5641     118 -86.4135     119 -86.8228     120 -86.3321
     121 -86.2867     122 -86.6338     123 -86.5655     124 -86.4117     125 -86.9135
     126 -86.3306     127 -35.8309     128 -36.6408     129 -35.6918     130 -35.6502
     131 -36.5539     132 -35.7211     133 -36.2770
 
 
 
 E-fermi :   2.2586     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3784      2.00000
      2     -36.2280      2.00000
      3     -36.1970      2.00000
      4     -36.1573      2.00000
      5     -36.1511      2.00000
      6     -36.0903      2.00000
      7     -36.0460      2.00000
      8     -36.0209      2.00000
      9     -35.9715      2.00000
     10     -35.9354      2.00000
     11     -35.9174      2.00000
     12     -35.8682      2.00000
     13     -35.8499      2.00000
     14     -35.8457      2.00000
     15     -35.8171      2.00000
     16     -35.8098      2.00000
     17     -35.7578      2.00000
     18     -35.7301      2.00000
     19     -35.6874      2.00000
     20     -35.6619      2.00000
     21     -35.6531      2.00000
     22     -35.5845      2.00000
     23     -35.5743      2.00000
     24     -35.5696      2.00000
     25     -35.5046      2.00000
     26     -35.5015      2.00000
     27     -35.4937      2.00000
     28     -35.4674      2.00000
     29     -35.4436      2.00000
     30     -35.4407      2.00000
     31     -18.6302      2.00000
     32     -18.5821      2.00000
     33     -18.5479      2.00000
     34     -18.4014      2.00000
     35     -18.3583      2.00000
     36     -18.3014      2.00000
     37     -18.2747      2.00000
     38     -18.2498      2.00000
     39     -18.2364      2.00000
     40     -18.1893      2.00000
     41     -18.1318      2.00000
     42     -18.0821      2.00000
     43     -18.0711      2.00000
     44     -18.0684      2.00000
     45     -18.0127      2.00000
     46     -18.0056      2.00000
     47     -17.9792      2.00000
     48     -17.8975      2.00000
     49     -17.8949      2.00000
     50     -17.6743      2.00000
     51     -17.5692      2.00000
     52     -17.5201      2.00000
     53     -17.5169      2.00000
     54     -17.4730      2.00000
     55     -17.4330      2.00000
     56     -17.4150      2.00000
     57     -17.3930      2.00000
     58     -17.3568      2.00000
     59     -17.3421      2.00000
     60     -17.3204      2.00000
     61     -17.3002      2.00000
     62     -17.2892      2.00000
     63     -17.2843      2.00000
     64     -17.2605      2.00000
     65     -17.2408      2.00000
     66     -17.2295      2.00000
     67     -17.1965      2.00000
     68     -17.1777      2.00000
     69     -17.1700      2.00000
     70     -17.1583      2.00000
     71     -17.1529      2.00000
     72     -17.1430      2.00000
     73     -17.1334      2.00000
     74     -17.1310      2.00000
     75     -17.1084      2.00000
     76     -17.0980      2.00000
     77     -17.0883      2.00000
     78     -17.0751      2.00000
     79     -17.0591      2.00000
     80     -17.0547      2.00000
     81     -17.0505      2.00000
     82     -17.0337      2.00000
     83     -17.0216      2.00000
     84     -17.0060      2.00000
     85     -17.0012      2.00000
     86     -16.9873      2.00000
     87     -16.9817      2.00000
     88     -16.9713      2.00000
     89     -16.9629      2.00000
     90     -16.9598      2.00000
     91     -16.9525      2.00000
     92     -16.9466      2.00000
     93     -16.9410      2.00000
     94     -16.9247      2.00000
     95     -16.9069      2.00000
     96     -16.9003      2.00000
     97     -16.8817      2.00000
     98     -16.8754      2.00000
     99     -16.8700      2.00000
    100     -16.8578      2.00000
    101     -16.8421      2.00000
    102     -16.8405      2.00000
    103     -16.8270      2.00000
    104     -16.8245      2.00000
    105     -16.8158      2.00000
    106     -16.8076      2.00000
    107     -16.7971      2.00000
    108     -16.7855      2.00000
    109     -16.7788      2.00000
    110     -16.7576      2.00000
    111     -16.7491      2.00000
    112     -16.7383      2.00000
    113     -16.7145      2.00000
    114     -16.7118      2.00000
    115     -16.7090      2.00000
    116     -16.7051      2.00000
    117     -16.6909      2.00000
    118     -16.6886      2.00000
    119     -16.6733      2.00000
    120     -16.6613      2.00000
    121     -16.6465      2.00000
    122     -16.6336      2.00000
    123     -16.6093      2.00000
    124     -16.6060      2.00000
    125     -16.6017      2.00000
    126     -16.5875      2.00000
    127     -16.5768      2.00000
    128     -16.5736      2.00000
    129     -16.5546      2.00000
    130     -16.5532      2.00000
    131     -16.5402      2.00000
    132     -16.4971      2.00000
    133     -16.4954      2.00000
    134     -16.4658      2.00000
    135     -16.4309      2.00000
    136     -16.4301      2.00000
    137     -16.4114      2.00000
    138     -16.3631      2.00000
    139     -16.3553      2.00000
    140     -15.7568      2.00000
    141     -15.6915      2.00000
    142     -15.6799      2.00000
    143     -15.6515      2.00000
    144     -15.5630      2.00000
    145     -15.5118      2.00000
    146     -15.4656      2.00000
    147     -15.4626      2.00000
    148     -15.4452      2.00000
    149     -15.4350      2.00000
    150     -15.4033      2.00000
    151     -15.3800      2.00000
    152     -15.3533      2.00000
    153     -15.3476      2.00000
    154     -15.3438      2.00000
    155     -15.3299      2.00000
    156     -15.3267      2.00000
    157     -15.2915      2.00000
    158     -15.2662      2.00000
    159     -15.2632      2.00000
    160     -15.2331      2.00000
    161     -15.2064      2.00000
    162     -15.1933      2.00000
    163     -15.1880      2.00000
    164     -15.1821      2.00000
    165     -15.1807      2.00000
    166     -15.1655      2.00000
    167     -15.1459      2.00000
    168     -15.1352      2.00000
    169     -15.1283      2.00000
    170     -15.1204      2.00000
    171     -15.1020      2.00000
    172     -15.0983      2.00000
    173     -15.0753      2.00000
    174     -15.0702      2.00000
    175     -15.0691      2.00000
    176     -15.0166      2.00000
    177     -15.0026      2.00000
    178     -15.0008      2.00000
    179     -14.9797      2.00000
    180     -14.9726      2.00000
    181     -14.9697      2.00000
    182     -14.9415      2.00000
    183     -14.9381      2.00000
    184     -14.9335      2.00000
    185     -14.9297      2.00000
    186     -14.9030      2.00000
    187     -14.8760      2.00000
    188     -14.8705      2.00000
    189     -14.8418      2.00000
    190     -14.8386      2.00000
    191     -14.8367      2.00000
    192     -14.7746      2.00000
    193     -14.7702      2.00000
    194     -14.7556      2.00000
    195     -14.6597      2.00000
    196     -14.6336      2.00000
    197     -14.5379      2.00000
    198     -14.4694      2.00000
    199      -6.2410      2.00000
    200      -5.4932      2.00000
    201      -5.2201      2.00000
    202      -5.1761      2.00000
    203      -5.1745      2.00000
    204      -5.1072      2.00000
    205      -5.0096      2.00000
    206      -4.9893      2.00000
    207      -4.9549      2.00000
    208      -4.9107      2.00000
    209      -4.9019      2.00000
    210      -4.8255      2.00000
    211      -4.7708      2.00000
    212      -4.7582      2.00000
    213      -4.6789      2.00000
    214      -4.6719      2.00000
    215      -4.6561      2.00000
    216      -4.6028      2.00000
    217      -4.6011      2.00000
    218      -3.3737      2.00000
    219      -3.3196      2.00000
    220      -3.3015      2.00000
    221      -3.2154      2.00000
    222      -3.1552      2.00000
    223      -3.0997      2.00000
    224      -3.0823      2.00000
    225      -3.0625      2.00000
    226      -3.0540      2.00000
    227      -2.9801      2.00000
    228      -2.9651      2.00000
    229      -2.9628      2.00000
    230      -2.9305      2.00000
    231      -2.9169      2.00000
    232      -2.9059      2.00000
    233      -2.8720      2.00000
    234      -2.8578      2.00000
    235      -2.8536      2.00000
    236      -2.8318      2.00000
    237      -2.8178      2.00000
    238      -2.7983      2.00000
    239      -2.7854      2.00000
    240      -2.7733      2.00000
    241      -2.7638      2.00000
    242      -2.7472      2.00000
    243      -2.7291      2.00000
    244      -2.7086      2.00000
    245      -2.6768      2.00000
    246      -2.6617      2.00000
    247      -2.6420      2.00000
    248      -2.6394      2.00000
    249      -2.6285      2.00000
    250      -2.6121      2.00000
    251      -2.6026      2.00000
    252      -2.5892      2.00000
    253      -2.5497      2.00000
    254      -2.5338      2.00000
    255      -2.5206      2.00000
    256      -2.5118      2.00000
    257      -2.4970      2.00000
    258      -2.4806      2.00000
    259      -2.4607      2.00000
    260      -2.4544      2.00000
    261      -2.3964      2.00000
    262      -2.3843      2.00000
    263      -2.3794      2.00000
    264      -2.3574      2.00000
    265      -2.3528      2.00000
    266      -2.3371      2.00000
    267      -2.3081      2.00000
    268      -2.2958      2.00000
    269      -2.2887      2.00000
    270      -2.2072      2.00000
    271      -2.2032      2.00000
    272      -2.1982      2.00000
    273      -2.1782      2.00000
    274      -2.1743      2.00000
    275      -2.1688      2.00000
    276      -1.9475      2.00000
    277      -1.6413      2.00000
    278      -1.3346      2.00000
    279      -1.2879      2.00000
    280      -1.2504      2.00000
    281      -1.0782      2.00000
    282      -1.0666      2.00000
    283      -1.0146      2.00000
    284      -0.9700      2.00000
    285      -0.9210      2.00000
    286      -0.9124      2.00000
    287      -0.8815      2.00000
    288      -0.8659      2.00000
    289      -0.8497      2.00000
    290      -0.8259      2.00000
    291      -0.7579      2.00000
    292      -0.7530      2.00000
    293      -0.7178      2.00000
    294      -0.7129      2.00000
    295      -0.6831      2.00000
    296      -0.6537      2.00000
    297      -0.6402      2.00000
    298      -0.6250      2.00000
    299      -0.6080      2.00000
    300      -0.5895      2.00000
    301      -0.5753      2.00000
    302      -0.5633      2.00000
    303      -0.5539      2.00000
    304      -0.5365      2.00000
    305      -0.5182      2.00000
    306      -0.4986      2.00000
    307      -0.4514      2.00000
    308      -0.4364      2.00000
    309      -0.4140      2.00000
    310      -0.4100      2.00000
    311      -0.4042      2.00000
    312      -0.3918      2.00000
    313      -0.3856      2.00000
    314      -0.3783      2.00000
    315      -0.3707      2.00000
    316      -0.3561      2.00000
    317      -0.3174      2.00000
    318      -0.3098      2.00000
    319      -0.2939      2.00000
    320      -0.2845      2.00000
    321      -0.2654      2.00000
    322      -0.2585      2.00000
    323      -0.2330      2.00000
    324      -0.2289      2.00000
    325      -0.1920      2.00000
    326      -0.1838      2.00000
    327      -0.1344      2.00000
    328      -0.1295      2.00000
    329      -0.1200      2.00000
    330      -0.1132      2.00000
    331      -0.1021      2.00000
    332      -0.0974      2.00000
    333      -0.0777      2.00000
    334      -0.0672      2.00000
    335      -0.0362      2.00000
    336      -0.0083      2.00000
    337      -0.0011      2.00000
    338       0.0179      2.00000
    339       0.0638      2.00000
    340       0.0746      2.00000
    341       0.0967      2.00000
    342       0.1454      2.00000
    343       0.1511      2.00000
    344       0.1573      2.00000
    345       0.1751      2.00000
    346       0.2076      2.00000
    347       0.2208      2.00000
    348       0.2263      2.00000
    349       0.2602      2.00000
    350       0.2653      2.00000
    351       0.2701      2.00000
    352       0.2757      2.00000
    353       0.2835      2.00000
    354       0.3079      2.00000
    355       0.3611      2.00000
    356       0.3672      2.00000
    357       0.3778      2.00000
    358       0.3897      2.00000
    359       0.4000      2.00000
    360       0.4311      2.00000
    361       0.4377      2.00000
    362       0.4437      2.00000
    363       0.5074      2.00000
    364       0.5111      2.00000
    365       0.5570      2.00000
    366       0.6347      2.00000
    367       0.6374      2.00000
    368       0.7390      2.00000
    369       0.7672      2.00000
    370       0.7950      2.00000
    371       0.8748      2.00000
    372       0.8971      2.00000
    373       0.9203      2.00000
    374       0.9784      2.00000
    375       0.9929      2.00000
    376       1.0033      2.00000
    377       1.0216      2.00000
    378       1.0308      2.00000
    379       1.0600      2.00000
    380       1.0634      2.00000
    381       1.0892      2.00000
    382       1.1058      2.00000
    383       1.1308      2.00000
    384       1.1540      2.00000
    385       1.1655      2.00000
    386       1.1720      2.00000
    387       1.1919      2.00000
    388       1.1994      2.00000
    389       1.2114      2.00000
    390       1.2301      2.00000
    391       1.2529      2.00000
    392       1.2737      2.00000
    393       1.2830      2.00000
    394       1.2967      2.00000
    395       1.3086      2.00000
    396       1.3162      2.00000
    397       1.3374      2.00000
    398       1.3592      2.00000
    399       1.3982      2.00000
    400       1.4166      2.00000
    401       1.4268      2.00000
    402       1.4427      2.00000
    403       1.4481      2.00000
    404       1.4673      2.00000
    405       1.4725      2.00000
    406       1.4756      2.00000
    407       1.4976      2.00000
    408       1.5116      2.00000
    409       1.5224      2.00000
    410       1.5590      2.00000
    411       1.5670      2.00000
    412       1.5746      2.00000
    413       1.6004      2.00000
    414       1.6101      2.00000
    415       1.6289      2.00000
    416       1.6405      2.00000
    417       1.6580      2.00000
    418       1.6873      2.00000
    419       1.7039      2.00000
    420       1.7257      2.00000
    421       1.7302      2.00000
    422       1.7606      2.00000
    423       1.7654      2.00000
    424       1.8214      2.00000
    425       1.8278      2.00000
    426       1.8480      2.00000
    427       1.9000      2.00000
    428       1.9009      2.00000
    429       1.9236      2.00000
    430       1.9762      2.00000
    431       1.9816      2.00000
    432       1.9953      2.00000
    433       7.0186      0.00000
    434       7.6782      0.00000
    435       7.7315      0.00000
    436       8.1146      0.00000
    437       8.1599      0.00000
    438       8.2579      0.00000
    439       8.3632      0.00000
    440       8.4184      0.00000
    441       8.4417      0.00000
    442       8.4882      0.00000
    443       8.5133      0.00000
    444       8.5350      0.00000
    445       8.5694      0.00000
    446       8.5895      0.00000
    447       8.6079      0.00000
    448       8.6348      0.00000
    449       8.7002      0.00000
    450       8.7040      0.00000
    451       8.7358      0.00000
    452       8.7526      0.00000
    453       8.7695      0.00000
    454       8.7986      0.00000
    455       8.8361      0.00000
    456       8.8503      0.00000
    457       8.8797      0.00000
    458       8.8914      0.00000
    459       8.9159      0.00000
    460       8.9287      0.00000
    461       8.9334      0.00000
    462       8.9382      0.00000
    463       8.9636      0.00000
    464       8.9722      0.00000
    465       8.9875      0.00000
    466       8.9953      0.00000
    467       9.0310      0.00000
    468       9.0522      0.00000
    469       9.0755      0.00000
    470       9.1067      0.00000
    471       9.1338      0.00000
    472       9.1800      0.00000
    473       9.1900      0.00000
    474       9.2108      0.00000
    475       9.2185      0.00000
    476       9.2318      0.00000
    477       9.2341      0.00000
    478       9.2618      0.00000
    479       9.2688      0.00000
    480       9.2919      0.00000
    481       9.2976      0.00000
    482       9.3015      0.00000
    483       9.3132      0.00000
    484       9.3267      0.00000
    485       9.3551      0.00000
    486       9.3839      0.00000
    487       9.3917      0.00000
    488       9.4136      0.00000
    489       9.4336      0.00000
    490       9.4435      0.00000
    491       9.4625      0.00000
    492       9.4677      0.00000
    493       9.4802      0.00000
    494       9.4867      0.00000
    495       9.5048      0.00000
    496       9.5178      0.00000
    497       9.5264      0.00000
    498       9.5530      0.00000
    499       9.5616      0.00000
    500       9.5914      0.00000
    501       9.6095      0.00000
    502       9.6176      0.00000
    503       9.6266      0.00000
    504       9.6411      0.00000
    505       9.6527      0.00000
    506       9.6655      0.00000
    507       9.6777      0.00000
    508       9.6820      0.00000
    509       9.6869      0.00000
    510       9.7144      0.00000
    511       9.7240      0.00000
    512       9.7341      0.00000
    513       9.7593      0.00000
    514       9.7634      0.00000
    515       9.7814      0.00000
    516       9.7975      0.00000
    517       9.8065      0.00000
    518       9.8116      0.00000
    519       9.8277      0.00000
    520       9.8459      0.00000
    521       9.8551      0.00000
    522       9.8739      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3784      2.00000
      2     -36.2280      2.00000
      3     -36.1970      2.00000
      4     -36.1573      2.00000
      5     -36.1511      2.00000
      6     -36.0903      2.00000
      7     -36.0460      2.00000
      8     -36.0209      2.00000
      9     -35.9715      2.00000
     10     -35.9354      2.00000
     11     -35.9174      2.00000
     12     -35.8682      2.00000
     13     -35.8499      2.00000
     14     -35.8457      2.00000
     15     -35.8171      2.00000
     16     -35.8098      2.00000
     17     -35.7578      2.00000
     18     -35.7301      2.00000
     19     -35.6873      2.00000
     20     -35.6619      2.00000
     21     -35.6531      2.00000
     22     -35.5845      2.00000
     23     -35.5743      2.00000
     24     -35.5696      2.00000
     25     -35.5046      2.00000
     26     -35.5015      2.00000
     27     -35.4937      2.00000
     28     -35.4674      2.00000
     29     -35.4436      2.00000
     30     -35.4407      2.00000
     31     -18.6611      2.00000
     32     -18.6074      2.00000
     33     -18.5056      2.00000
     34     -18.4275      2.00000
     35     -18.3460      2.00000
     36     -18.3288      2.00000
     37     -18.2672      2.00000
     38     -18.2466      2.00000
     39     -18.2057      2.00000
     40     -18.1570      2.00000
     41     -18.1219      2.00000
     42     -18.0860      2.00000
     43     -18.0823      2.00000
     44     -18.0512      2.00000
     45     -18.0253      2.00000
     46     -18.0092      2.00000
     47     -17.9758      2.00000
     48     -17.9196      2.00000
     49     -17.8652      2.00000
     50     -17.6334      2.00000
     51     -17.6014      2.00000
     52     -17.5082      2.00000
     53     -17.4948      2.00000
     54     -17.4680      2.00000
     55     -17.4498      2.00000
     56     -17.4341      2.00000
     57     -17.3834      2.00000
     58     -17.3613      2.00000
     59     -17.3331      2.00000
     60     -17.3166      2.00000
     61     -17.3051      2.00000
     62     -17.2800      2.00000
     63     -17.2676      2.00000
     64     -17.2564      2.00000
     65     -17.2299      2.00000
     66     -17.2215      2.00000
     67     -17.2044      2.00000
     68     -17.2021      2.00000
     69     -17.1799      2.00000
     70     -17.1641      2.00000
     71     -17.1544      2.00000
     72     -17.1417      2.00000
     73     -17.1349      2.00000
     74     -17.1288      2.00000
     75     -17.1158      2.00000
     76     -17.1095      2.00000
     77     -17.0993      2.00000
     78     -17.0772      2.00000
     79     -17.0673      2.00000
     80     -17.0600      2.00000
     81     -17.0547      2.00000
     82     -17.0315      2.00000
     83     -17.0257      2.00000
     84     -17.0197      2.00000
     85     -17.0042      2.00000
     86     -16.9897      2.00000
     87     -16.9822      2.00000
     88     -16.9770      2.00000
     89     -16.9671      2.00000
     90     -16.9622      2.00000
     91     -16.9520      2.00000
     92     -16.9418      2.00000
     93     -16.9374      2.00000
     94     -16.9263      2.00000
     95     -16.9108      2.00000
     96     -16.8998      2.00000
     97     -16.8888      2.00000
     98     -16.8762      2.00000
     99     -16.8592      2.00000
    100     -16.8449      2.00000
    101     -16.8413      2.00000
    102     -16.8362      2.00000
    103     -16.8322      2.00000
    104     -16.8222      2.00000
    105     -16.8201      2.00000
    106     -16.8079      2.00000
    107     -16.7963      2.00000
    108     -16.7761      2.00000
    109     -16.7694      2.00000
    110     -16.7635      2.00000
    111     -16.7498      2.00000
    112     -16.7399      2.00000
    113     -16.7321      2.00000
    114     -16.7229      2.00000
    115     -16.7158      2.00000
    116     -16.7121      2.00000
    117     -16.7022      2.00000
    118     -16.6801      2.00000
    119     -16.6665      2.00000
    120     -16.6539      2.00000
    121     -16.6317      2.00000
    122     -16.6264      2.00000
    123     -16.6091      2.00000
    124     -16.6038      2.00000
    125     -16.6002      2.00000
    126     -16.5863      2.00000
    127     -16.5836      2.00000
    128     -16.5708      2.00000
    129     -16.5587      2.00000
    130     -16.5507      2.00000
    131     -16.5381      2.00000
    132     -16.5109      2.00000
    133     -16.4852      2.00000
    134     -16.4698      2.00000
    135     -16.4430      2.00000
    136     -16.4151      2.00000
    137     -16.3975      2.00000
    138     -16.3770      2.00000
    139     -16.3573      2.00000
    140     -15.7509      2.00000
    141     -15.7057      2.00000
    142     -15.6844      2.00000
    143     -15.6100      2.00000
    144     -15.5519      2.00000
    145     -15.5115      2.00000
    146     -15.4929      2.00000
    147     -15.4806      2.00000
    148     -15.4458      2.00000
    149     -15.4149      2.00000
    150     -15.4074      2.00000
    151     -15.3811      2.00000
    152     -15.3733      2.00000
    153     -15.3594      2.00000
    154     -15.3383      2.00000
    155     -15.3237      2.00000
    156     -15.3109      2.00000
    157     -15.2909      2.00000
    158     -15.2678      2.00000
    159     -15.2555      2.00000
    160     -15.2330      2.00000
    161     -15.2216      2.00000
    162     -15.2101      2.00000
    163     -15.1980      2.00000
    164     -15.1904      2.00000
    165     -15.1796      2.00000
    166     -15.1551      2.00000
    167     -15.1527      2.00000
    168     -15.1453      2.00000
    169     -15.1283      2.00000
    170     -15.1193      2.00000
    171     -15.0944      2.00000
    172     -15.0800      2.00000
    173     -15.0678      2.00000
    174     -15.0624      2.00000
    175     -15.0580      2.00000
    176     -15.0490      2.00000
    177     -15.0232      2.00000
    178     -15.0127      2.00000
    179     -15.0049      2.00000
    180     -14.9786      2.00000
    181     -14.9619      2.00000
    182     -14.9531      2.00000
    183     -14.9377      2.00000
    184     -14.9247      2.00000
    185     -14.9010      2.00000
    186     -14.8965      2.00000
    187     -14.8765      2.00000
    188     -14.8639      2.00000
    189     -14.8438      2.00000
    190     -14.8375      2.00000
    191     -14.8037      2.00000
    192     -14.7838      2.00000
    193     -14.7678      2.00000
    194     -14.7458      2.00000
    195     -14.6456      2.00000
    196     -14.6234      2.00000
    197     -14.5270      2.00000
    198     -14.4736      2.00000
    199      -6.2502      2.00000
    200      -5.3833      2.00000
    201      -5.2843      2.00000
    202      -5.1998      2.00000
    203      -5.1228      2.00000
    204      -5.0516      2.00000
    205      -5.0242      2.00000
    206      -4.9930      2.00000
    207      -4.9517      2.00000
    208      -4.9190      2.00000
    209      -4.9036      2.00000
    210      -4.8204      2.00000
    211      -4.8017      2.00000
    212      -4.7764      2.00000
    213      -4.7134      2.00000
    214      -4.6851      2.00000
    215      -4.6671      2.00000
    216      -4.6136      2.00000
    217      -4.5465      2.00000
    218      -3.5840      2.00000
    219      -3.4241      2.00000
    220      -3.3452      2.00000
    221      -3.2652      2.00000
    222      -3.1563      2.00000
    223      -3.1408      2.00000
    224      -3.1214      2.00000
    225      -3.1077      2.00000
    226      -3.0768      2.00000
    227      -3.0324      2.00000
    228      -3.0096      2.00000
    229      -2.9773      2.00000
    230      -2.9739      2.00000
    231      -2.9514      2.00000
    232      -2.9244      2.00000
    233      -2.9091      2.00000
    234      -2.8762      2.00000
    235      -2.8440      2.00000
    236      -2.8375      2.00000
    237      -2.8114      2.00000
    238      -2.7949      2.00000
    239      -2.7667      2.00000
    240      -2.7585      2.00000
    241      -2.7470      2.00000
    242      -2.7405      2.00000
    243      -2.7188      2.00000
    244      -2.7062      2.00000
    245      -2.6804      2.00000
    246      -2.6730      2.00000
    247      -2.6498      2.00000
    248      -2.6219      2.00000
    249      -2.6080      2.00000
    250      -2.6027      2.00000
    251      -2.5822      2.00000
    252      -2.5632      2.00000
    253      -2.5428      2.00000
    254      -2.5284      2.00000
    255      -2.5136      2.00000
    256      -2.5116      2.00000
    257      -2.4962      2.00000
    258      -2.4523      2.00000
    259      -2.4494      2.00000
    260      -2.4037      2.00000
    261      -2.3907      2.00000
    262      -2.3824      2.00000
    263      -2.3631      2.00000
    264      -2.3369      2.00000
    265      -2.3271      2.00000
    266      -2.2895      2.00000
    267      -2.2672      2.00000
    268      -2.2397      2.00000
    269      -2.2257      2.00000
    270      -2.2207      2.00000
    271      -2.1797      2.00000
    272      -2.1463      2.00000
    273      -2.1264      2.00000
    274      -2.0972      2.00000
    275      -2.0646      2.00000
    276      -1.9476      2.00000
    277      -1.6349      2.00000
    278      -1.3361      2.00000
    279      -1.1997      2.00000
    280      -1.0810      2.00000
    281      -1.0773      2.00000
    282      -1.0122      2.00000
    283      -0.9768      2.00000
    284      -0.9537      2.00000
    285      -0.9236      2.00000
    286      -0.8681      2.00000
    287      -0.8256      2.00000
    288      -0.8144      2.00000
    289      -0.8097      2.00000
    290      -0.7743      2.00000
    291      -0.7700      2.00000
    292      -0.7415      2.00000
    293      -0.7179      2.00000
    294      -0.7137      2.00000
    295      -0.6766      2.00000
    296      -0.6675      2.00000
    297      -0.6582      2.00000
    298      -0.6354      2.00000
    299      -0.6171      2.00000
    300      -0.6044      2.00000
    301      -0.5910      2.00000
    302      -0.5716      2.00000
    303      -0.5533      2.00000
    304      -0.5329      2.00000
    305      -0.5165      2.00000
    306      -0.4880      2.00000
    307      -0.4802      2.00000
    308      -0.4546      2.00000
    309      -0.4466      2.00000
    310      -0.4251      2.00000
    311      -0.3931      2.00000
    312      -0.3929      2.00000
    313      -0.3700      2.00000
    314      -0.3661      2.00000
    315      -0.3555      2.00000
    316      -0.3270      2.00000
    317      -0.3183      2.00000
    318      -0.3129      2.00000
    319      -0.3024      2.00000
    320      -0.2932      2.00000
    321      -0.2635      2.00000
    322      -0.2405      2.00000
    323      -0.2355      2.00000
    324      -0.2279      2.00000
    325      -0.2178      2.00000
    326      -0.2064      2.00000
    327      -0.1803      2.00000
    328      -0.1601      2.00000
    329      -0.1551      2.00000
    330      -0.1324      2.00000
    331      -0.1262      2.00000
    332      -0.1102      2.00000
    333      -0.0760      2.00000
    334      -0.0620      2.00000
    335      -0.0520      2.00000
    336      -0.0155      2.00000
    337       0.0005      2.00000
    338       0.0085      2.00000
    339       0.0345      2.00000
    340       0.0391      2.00000
    341       0.0537      2.00000
    342       0.0813      2.00000
    343       0.0893      2.00000
    344       0.1151      2.00000
    345       0.1511      2.00000
    346       0.1586      2.00000
    347       0.1953      2.00000
    348       0.2085      2.00000
    349       0.2153      2.00000
    350       0.2315      2.00000
    351       0.2478      2.00000
    352       0.2765      2.00000
    353       0.2933      2.00000
    354       0.3230      2.00000
    355       0.3286      2.00000
    356       0.3709      2.00000
    357       0.4056      2.00000
    358       0.4139      2.00000
    359       0.4467      2.00000
    360       0.4625      2.00000
    361       0.4771      2.00000
    362       0.5156      2.00000
    363       0.5368      2.00000
    364       0.5686      2.00000
    365       0.6250      2.00000
    366       0.6713      2.00000
    367       0.6911      2.00000
    368       0.7056      2.00000
    369       0.7098      2.00000
    370       0.7442      2.00000
    371       0.8245      2.00000
    372       0.8818      2.00000
    373       0.9155      2.00000
    374       0.9511      2.00000
    375       0.9780      2.00000
    376       0.9871      2.00000
    377       1.0453      2.00000
    378       1.0611      2.00000
    379       1.0734      2.00000
    380       1.0882      2.00000
    381       1.1069      2.00000
    382       1.1207      2.00000
    383       1.1330      2.00000
    384       1.1657      2.00000
    385       1.1958      2.00000
    386       1.2111      2.00000
    387       1.2200      2.00000
    388       1.2379      2.00000
    389       1.2450      2.00000
    390       1.2609      2.00000
    391       1.2685      2.00000
    392       1.2803      2.00000
    393       1.2955      2.00000
    394       1.3139      2.00000
    395       1.3220      2.00000
    396       1.3287      2.00000
    397       1.3499      2.00000
    398       1.3692      2.00000
    399       1.3946      2.00000
    400       1.4028      2.00000
    401       1.4065      2.00000
    402       1.4243      2.00000
    403       1.4441      2.00000
    404       1.4519      2.00000
    405       1.4602      2.00000
    406       1.4637      2.00000
    407       1.4853      2.00000
    408       1.4996      2.00000
    409       1.5086      2.00000
    410       1.5146      2.00000
    411       1.5582      2.00000
    412       1.5608      2.00000
    413       1.5840      2.00000
    414       1.5880      2.00000
    415       1.6015      2.00000
    416       1.6141      2.00000
    417       1.6262      2.00000
    418       1.6466      2.00000
    419       1.6776      2.00000
    420       1.7106      2.00000
    421       1.7215      2.00000
    422       1.7397      2.00000
    423       1.7481      2.00000
    424       1.7621      2.00000
    425       1.7717      2.00000
    426       1.7988      2.00000
    427       1.8287      2.00000
    428       1.8807      2.00000
    429       1.9228      2.00000
    430       1.9366      2.00000
    431       1.9929      2.00000
    432       2.0298      2.00000
    433       7.5998      0.00000
    434       7.9548      0.00000
    435       8.0519      0.00000
    436       8.1027      0.00000
    437       8.1802      0.00000
    438       8.2078      0.00000
    439       8.2857      0.00000
    440       8.3926      0.00000
    441       8.3972      0.00000
    442       8.4510      0.00000
    443       8.4772      0.00000
    444       8.5004      0.00000
    445       8.5508      0.00000
    446       8.6010      0.00000
    447       8.6096      0.00000
    448       8.6420      0.00000
    449       8.6527      0.00000
    450       8.6737      0.00000
    451       8.6950      0.00000
    452       8.7493      0.00000
    453       8.7728      0.00000
    454       8.8049      0.00000
    455       8.8090      0.00000
    456       8.8196      0.00000
    457       8.8479      0.00000
    458       8.8696      0.00000
    459       8.8901      0.00000
    460       8.9122      0.00000
    461       8.9225      0.00000
    462       8.9683      0.00000
    463       8.9877      0.00000
    464       8.9981      0.00000
    465       9.0183      0.00000
    466       9.0526      0.00000
    467       9.0791      0.00000
    468       9.0903      0.00000
    469       9.1113      0.00000
    470       9.1224      0.00000
    471       9.1504      0.00000
    472       9.1570      0.00000
    473       9.1640      0.00000
    474       9.1720      0.00000
    475       9.2025      0.00000
    476       9.2139      0.00000
    477       9.2425      0.00000
    478       9.2506      0.00000
    479       9.2600      0.00000
    480       9.2836      0.00000
    481       9.2888      0.00000
    482       9.2950      0.00000
    483       9.3057      0.00000
    484       9.3282      0.00000
    485       9.3485      0.00000
    486       9.3586      0.00000
    487       9.3674      0.00000
    488       9.3845      0.00000
    489       9.3947      0.00000
    490       9.4103      0.00000
    491       9.4296      0.00000
    492       9.4384      0.00000
    493       9.4518      0.00000
    494       9.4700      0.00000
    495       9.4973      0.00000
    496       9.5048      0.00000
    497       9.5223      0.00000
    498       9.5380      0.00000
    499       9.5403      0.00000
    500       9.5666      0.00000
    501       9.5772      0.00000
    502       9.5837      0.00000
    503       9.5940      0.00000
    504       9.5976      0.00000
    505       9.6193      0.00000
    506       9.6311      0.00000
    507       9.6489      0.00000
    508       9.6584      0.00000
    509       9.6723      0.00000
    510       9.6771      0.00000
    511       9.6871      0.00000
    512       9.7036      0.00000
    513       9.7095      0.00000
    514       9.7309      0.00000
    515       9.7555      0.00000
    516       9.7622      0.00000
    517       9.7933      0.00000
    518       9.8094      0.00000
    519       9.8236      0.00000
    520       9.8329      0.00000
    521       9.8518      0.00000
    522       9.8694      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3784      2.00000
      2     -36.2280      2.00000
      3     -36.1970      2.00000
      4     -36.1573      2.00000
      5     -36.1511      2.00000
      6     -36.0903      2.00000
      7     -36.0460      2.00000
      8     -36.0209      2.00000
      9     -35.9715      2.00000
     10     -35.9354      2.00000
     11     -35.9174      2.00000
     12     -35.8682      2.00000
     13     -35.8499      2.00000
     14     -35.8457      2.00000
     15     -35.8171      2.00000
     16     -35.8098      2.00000
     17     -35.7578      2.00000
     18     -35.7301      2.00000
     19     -35.6873      2.00000
     20     -35.6619      2.00000
     21     -35.6531      2.00000
     22     -35.5845      2.00000
     23     -35.5743      2.00000
     24     -35.5696      2.00000
     25     -35.5046      2.00000
     26     -35.5015      2.00000
     27     -35.4937      2.00000
     28     -35.4674      2.00000
     29     -35.4436      2.00000
     30     -35.4407      2.00000
     31     -18.6676      2.00000
     32     -18.5638      2.00000
     33     -18.5444      2.00000
     34     -18.4159      2.00000
     35     -18.3676      2.00000
     36     -18.3247      2.00000
     37     -18.2596      2.00000
     38     -18.2528      2.00000
     39     -18.2030      2.00000
     40     -18.1602      2.00000
     41     -18.1284      2.00000
     42     -18.0865      2.00000
     43     -18.0756      2.00000
     44     -18.0519      2.00000
     45     -18.0256      2.00000
     46     -18.0045      2.00000
     47     -17.9766      2.00000
     48     -17.9265      2.00000
     49     -17.8644      2.00000
     50     -17.6122      2.00000
     51     -17.5824      2.00000
     52     -17.5253      2.00000
     53     -17.5050      2.00000
     54     -17.4481      2.00000
     55     -17.4296      2.00000
     56     -17.4112      2.00000
     57     -17.4102      2.00000
     58     -17.3615      2.00000
     59     -17.3577      2.00000
     60     -17.3293      2.00000
     61     -17.3155      2.00000
     62     -17.2937      2.00000
     63     -17.2655      2.00000
     64     -17.2488      2.00000
     65     -17.2329      2.00000
     66     -17.2167      2.00000
     67     -17.2055      2.00000
     68     -17.2045      2.00000
     69     -17.1959      2.00000
     70     -17.1647      2.00000
     71     -17.1424      2.00000
     72     -17.1391      2.00000
     73     -17.1344      2.00000
     74     -17.1195      2.00000
     75     -17.1133      2.00000
     76     -17.1055      2.00000
     77     -17.0898      2.00000
     78     -17.0815      2.00000
     79     -17.0715      2.00000
     80     -17.0657      2.00000
     81     -17.0426      2.00000
     82     -17.0364      2.00000
     83     -17.0283      2.00000
     84     -17.0175      2.00000
     85     -17.0014      2.00000
     86     -17.0005      2.00000
     87     -16.9897      2.00000
     88     -16.9792      2.00000
     89     -16.9663      2.00000
     90     -16.9609      2.00000
     91     -16.9480      2.00000
     92     -16.9429      2.00000
     93     -16.9349      2.00000
     94     -16.9243      2.00000
     95     -16.9104      2.00000
     96     -16.8938      2.00000
     97     -16.8894      2.00000
     98     -16.8845      2.00000
     99     -16.8714      2.00000
    100     -16.8516      2.00000
    101     -16.8402      2.00000
    102     -16.8337      2.00000
    103     -16.8328      2.00000
    104     -16.8235      2.00000
    105     -16.8149      2.00000
    106     -16.8059      2.00000
    107     -16.7973      2.00000
    108     -16.7704      2.00000
    109     -16.7669      2.00000
    110     -16.7527      2.00000
    111     -16.7468      2.00000
    112     -16.7414      2.00000
    113     -16.7304      2.00000
    114     -16.7192      2.00000
    115     -16.7118      2.00000
    116     -16.7069      2.00000
    117     -16.7027      2.00000
    118     -16.6938      2.00000
    119     -16.6739      2.00000
    120     -16.6514      2.00000
    121     -16.6379      2.00000
    122     -16.6253      2.00000
    123     -16.6139      2.00000
    124     -16.6019      2.00000
    125     -16.5952      2.00000
    126     -16.5900      2.00000
    127     -16.5829      2.00000
    128     -16.5661      2.00000
    129     -16.5544      2.00000
    130     -16.5520      2.00000
    131     -16.5363      2.00000
    132     -16.5109      2.00000
    133     -16.4891      2.00000
    134     -16.4668      2.00000
    135     -16.4414      2.00000
    136     -16.4098      2.00000
    137     -16.3988      2.00000
    138     -16.3831      2.00000
    139     -16.3530      2.00000
    140     -15.7373      2.00000
    141     -15.6911      2.00000
    142     -15.6786      2.00000
    143     -15.6239      2.00000
    144     -15.5593      2.00000
    145     -15.5061      2.00000
    146     -15.4972      2.00000
    147     -15.4870      2.00000
    148     -15.4414      2.00000
    149     -15.4300      2.00000
    150     -15.4249      2.00000
    151     -15.3862      2.00000
    152     -15.3625      2.00000
    153     -15.3519      2.00000
    154     -15.3465      2.00000
    155     -15.3320      2.00000
    156     -15.3083      2.00000
    157     -15.2874      2.00000
    158     -15.2737      2.00000
    159     -15.2577      2.00000
    160     -15.2248      2.00000
    161     -15.2133      2.00000
    162     -15.2086      2.00000
    163     -15.1944      2.00000
    164     -15.1866      2.00000
    165     -15.1858      2.00000
    166     -15.1628      2.00000
    167     -15.1520      2.00000
    168     -15.1445      2.00000
    169     -15.1220      2.00000
    170     -15.1144      2.00000
    171     -15.1022      2.00000
    172     -15.0841      2.00000
    173     -15.0622      2.00000
    174     -15.0607      2.00000
    175     -15.0557      2.00000
    176     -15.0542      2.00000
    177     -15.0160      2.00000
    178     -15.0126      2.00000
    179     -15.0042      2.00000
    180     -14.9767      2.00000
    181     -14.9635      2.00000
    182     -14.9496      2.00000
    183     -14.9401      2.00000
    184     -14.9198      2.00000
    185     -14.9027      2.00000
    186     -14.9002      2.00000
    187     -14.8796      2.00000
    188     -14.8603      2.00000
    189     -14.8468      2.00000
    190     -14.8392      2.00000
    191     -14.8025      2.00000
    192     -14.7806      2.00000
    193     -14.7708      2.00000
    194     -14.7441      2.00000
    195     -14.6459      2.00000
    196     -14.6238      2.00000
    197     -14.5272      2.00000
    198     -14.4736      2.00000
    199      -6.2478      2.00000
    200      -5.3746      2.00000
    201      -5.2800      2.00000
    202      -5.2235      2.00000
    203      -5.1249      2.00000
    204      -5.0486      2.00000
    205      -5.0133      2.00000
    206      -4.9915      2.00000
    207      -4.9498      2.00000
    208      -4.9228      2.00000
    209      -4.9064      2.00000
    210      -4.8153      2.00000
    211      -4.8017      2.00000
    212      -4.7754      2.00000
    213      -4.7073      2.00000
    214      -4.6875      2.00000
    215      -4.6691      2.00000
    216      -4.6165      2.00000
    217      -4.5478      2.00000
    218      -3.5670      2.00000
    219      -3.3959      2.00000
    220      -3.2886      2.00000
    221      -3.2797      2.00000
    222      -3.1694      2.00000
    223      -3.1495      2.00000
    224      -3.1459      2.00000
    225      -3.1188      2.00000
    226      -3.0771      2.00000
    227      -3.0378      2.00000
    228      -3.0128      2.00000
    229      -2.9768      2.00000
    230      -2.9703      2.00000
    231      -2.9647      2.00000
    232      -2.9619      2.00000
    233      -2.9205      2.00000
    234      -2.8904      2.00000
    235      -2.8802      2.00000
    236      -2.8280      2.00000
    237      -2.8063      2.00000
    238      -2.7969      2.00000
    239      -2.7683      2.00000
    240      -2.7550      2.00000
    241      -2.7413      2.00000
    242      -2.7219      2.00000
    243      -2.7152      2.00000
    244      -2.7076      2.00000
    245      -2.6882      2.00000
    246      -2.6831      2.00000
    247      -2.6620      2.00000
    248      -2.6395      2.00000
    249      -2.6255      2.00000
    250      -2.5984      2.00000
    251      -2.5809      2.00000
    252      -2.5524      2.00000
    253      -2.5352      2.00000
    254      -2.5316      2.00000
    255      -2.5058      2.00000
    256      -2.4940      2.00000
    257      -2.4846      2.00000
    258      -2.4542      2.00000
    259      -2.4198      2.00000
    260      -2.4103      2.00000
    261      -2.3894      2.00000
    262      -2.3849      2.00000
    263      -2.3654      2.00000
    264      -2.3347      2.00000
    265      -2.2969      2.00000
    266      -2.2922      2.00000
    267      -2.2821      2.00000
    268      -2.2342      2.00000
    269      -2.2238      2.00000
    270      -2.2161      2.00000
    271      -2.1744      2.00000
    272      -2.1457      2.00000
    273      -2.1238      2.00000
    274      -2.0993      2.00000
    275      -2.0649      2.00000
    276      -1.9478      2.00000
    277      -1.6350      2.00000
    278      -1.2725      2.00000
    279      -1.1954      2.00000
    280      -1.1141      2.00000
    281      -1.0855      2.00000
    282      -1.0275      2.00000
    283      -0.9624      2.00000
    284      -0.9507      2.00000
    285      -0.9312      2.00000
    286      -0.8701      2.00000
    287      -0.8485      2.00000
    288      -0.8160      2.00000
    289      -0.8110      2.00000
    290      -0.7870      2.00000
    291      -0.7595      2.00000
    292      -0.7355      2.00000
    293      -0.7245      2.00000
    294      -0.7113      2.00000
    295      -0.6926      2.00000
    296      -0.6823      2.00000
    297      -0.6478      2.00000
    298      -0.6232      2.00000
    299      -0.6175      2.00000
    300      -0.6064      2.00000
    301      -0.5739      2.00000
    302      -0.5731      2.00000
    303      -0.5552      2.00000
    304      -0.5331      2.00000
    305      -0.5286      2.00000
    306      -0.4877      2.00000
    307      -0.4695      2.00000
    308      -0.4645      2.00000
    309      -0.4569      2.00000
    310      -0.4287      2.00000
    311      -0.4067      2.00000
    312      -0.4011      2.00000
    313      -0.3691      2.00000
    314      -0.3643      2.00000
    315      -0.3508      2.00000
    316      -0.3330      2.00000
    317      -0.3202      2.00000
    318      -0.3116      2.00000
    319      -0.2971      2.00000
    320      -0.2786      2.00000
    321      -0.2757      2.00000
    322      -0.2448      2.00000
    323      -0.2399      2.00000
    324      -0.2362      2.00000
    325      -0.2183      2.00000
    326      -0.2051      2.00000
    327      -0.1730      2.00000
    328      -0.1559      2.00000
    329      -0.1381      2.00000
    330      -0.1356      2.00000
    331      -0.1324      2.00000
    332      -0.1194      2.00000
    333      -0.0755      2.00000
    334      -0.0597      2.00000
    335      -0.0376      2.00000
    336      -0.0197      2.00000
    337      -0.0036      2.00000
    338       0.0023      2.00000
    339       0.0266      2.00000
    340       0.0431      2.00000
    341       0.0578      2.00000
    342       0.0747      2.00000
    343       0.0858      2.00000
    344       0.1285      2.00000
    345       0.1565      2.00000
    346       0.1755      2.00000
    347       0.1812      2.00000
    348       0.2058      2.00000
    349       0.2219      2.00000
    350       0.2384      2.00000
    351       0.2540      2.00000
    352       0.2718      2.00000
    353       0.3025      2.00000
    354       0.3236      2.00000
    355       0.3310      2.00000
    356       0.3679      2.00000
    357       0.3931      2.00000
    358       0.4161      2.00000
    359       0.4401      2.00000
    360       0.4645      2.00000
    361       0.4847      2.00000
    362       0.5090      2.00000
    363       0.5334      2.00000
    364       0.5646      2.00000
    365       0.6274      2.00000
    366       0.6754      2.00000
    367       0.6866      2.00000
    368       0.7084      2.00000
    369       0.7131      2.00000
    370       0.7676      2.00000
    371       0.8277      2.00000
    372       0.8646      2.00000
    373       0.9198      2.00000
    374       0.9633      2.00000
    375       0.9843      2.00000
    376       1.0156      2.00000
    377       1.0341      2.00000
    378       1.0545      2.00000
    379       1.0766      2.00000
    380       1.0820      2.00000
    381       1.1111      2.00000
    382       1.1179      2.00000
    383       1.1394      2.00000
    384       1.1634      2.00000
    385       1.1845      2.00000
    386       1.2021      2.00000
    387       1.2178      2.00000
    388       1.2315      2.00000
    389       1.2550      2.00000
    390       1.2624      2.00000
    391       1.2736      2.00000
    392       1.2854      2.00000
    393       1.2934      2.00000
    394       1.3172      2.00000
    395       1.3292      2.00000
    396       1.3397      2.00000
    397       1.3565      2.00000
    398       1.3803      2.00000
    399       1.3979      2.00000
    400       1.4021      2.00000
    401       1.4099      2.00000
    402       1.4190      2.00000
    403       1.4290      2.00000
    404       1.4452      2.00000
    405       1.4645      2.00000
    406       1.4732      2.00000
    407       1.4808      2.00000
    408       1.4881      2.00000
    409       1.4962      2.00000
    410       1.5060      2.00000
    411       1.5482      2.00000
    412       1.5566      2.00000
    413       1.5768      2.00000
    414       1.5862      2.00000
    415       1.5980      2.00000
    416       1.6187      2.00000
    417       1.6274      2.00000
    418       1.6685      2.00000
    419       1.6792      2.00000
    420       1.7149      2.00000
    421       1.7249      2.00000
    422       1.7304      2.00000
    423       1.7456      2.00000
    424       1.7609      2.00000
    425       1.7766      2.00000
    426       1.8005      2.00000
    427       1.8288      2.00000
    428       1.8825      2.00000
    429       1.9175      2.00000
    430       1.9387      2.00000
    431       1.9953      2.00000
    432       2.0303      2.00000
    433       7.6258      0.00000
    434       7.9498      0.00000
    435       8.0716      0.00000
    436       8.1174      0.00000
    437       8.1342      0.00000
    438       8.1874      0.00000
    439       8.3074      0.00000
    440       8.3907      0.00000
    441       8.4033      0.00000
    442       8.4324      0.00000
    443       8.4618      0.00000
    444       8.4815      0.00000
    445       8.5229      0.00000
    446       8.5783      0.00000
    447       8.6139      0.00000
    448       8.6186      0.00000
    449       8.6472      0.00000
    450       8.7075      0.00000
    451       8.7374      0.00000
    452       8.7690      0.00000
    453       8.7899      0.00000
    454       8.7962      0.00000
    455       8.8180      0.00000
    456       8.8300      0.00000
    457       8.8511      0.00000
    458       8.9026      0.00000
    459       8.9136      0.00000
    460       8.9172      0.00000
    461       8.9465      0.00000
    462       8.9553      0.00000
    463       8.9722      0.00000
    464       8.9942      0.00000
    465       9.0293      0.00000
    466       9.0431      0.00000
    467       9.0694      0.00000
    468       9.0793      0.00000
    469       9.1042      0.00000
    470       9.1218      0.00000
    471       9.1282      0.00000
    472       9.1402      0.00000
    473       9.1613      0.00000
    474       9.1823      0.00000
    475       9.1952      0.00000
    476       9.2056      0.00000
    477       9.2414      0.00000
    478       9.2438      0.00000
    479       9.2585      0.00000
    480       9.2811      0.00000
    481       9.2857      0.00000
    482       9.3009      0.00000
    483       9.3127      0.00000
    484       9.3271      0.00000
    485       9.3392      0.00000
    486       9.3514      0.00000
    487       9.3612      0.00000
    488       9.3783      0.00000
    489       9.3826      0.00000
    490       9.4078      0.00000
    491       9.4274      0.00000
    492       9.4528      0.00000
    493       9.4598      0.00000
    494       9.4706      0.00000
    495       9.4890      0.00000
    496       9.5035      0.00000
    497       9.5160      0.00000
    498       9.5306      0.00000
    499       9.5455      0.00000
    500       9.5521      0.00000
    501       9.5720      0.00000
    502       9.5828      0.00000
    503       9.5838      0.00000
    504       9.5979      0.00000
    505       9.6165      0.00000
    506       9.6240      0.00000
    507       9.6397      0.00000
    508       9.6543      0.00000
    509       9.6582      0.00000
    510       9.6674      0.00000
    511       9.6850      0.00000
    512       9.6939      0.00000
    513       9.7135      0.00000
    514       9.7357      0.00000
    515       9.7532      0.00000
    516       9.7746      0.00000
    517       9.7922      0.00000
    518       9.8012      0.00000
    519       9.8046      0.00000
    520       9.8428      0.00000
    521       9.8539      0.00000
    522       9.8618      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3784      2.00000
      2     -36.2280      2.00000
      3     -36.1970      2.00000
      4     -36.1573      2.00000
      5     -36.1511      2.00000
      6     -36.0903      2.00000
      7     -36.0460      2.00000
      8     -36.0209      2.00000
      9     -35.9715      2.00000
     10     -35.9354      2.00000
     11     -35.9174      2.00000
     12     -35.8682      2.00000
     13     -35.8499      2.00000
     14     -35.8457      2.00000
     15     -35.8171      2.00000
     16     -35.8098      2.00000
     17     -35.7578      2.00000
     18     -35.7301      2.00000
     19     -35.6873      2.00000
     20     -35.6619      2.00000
     21     -35.6531      2.00000
     22     -35.5845      2.00000
     23     -35.5743      2.00000
     24     -35.5696      2.00000
     25     -35.5046      2.00000
     26     -35.5015      2.00000
     27     -35.4937      2.00000
     28     -35.4674      2.00000
     29     -35.4436      2.00000
     30     -35.4407      2.00000
     31     -18.6497      2.00000
     32     -18.5628      2.00000
     33     -18.5538      2.00000
     34     -18.4306      2.00000
     35     -18.3381      2.00000
     36     -18.3250      2.00000
     37     -18.2702      2.00000
     38     -18.2448      2.00000
     39     -18.2082      2.00000
     40     -18.1626      2.00000
     41     -18.1591      2.00000
     42     -18.0860      2.00000
     43     -18.0772      2.00000
     44     -18.0557      2.00000
     45     -18.0269      2.00000
     46     -18.0035      2.00000
     47     -17.9808      2.00000
     48     -17.9261      2.00000
     49     -17.8622      2.00000
     50     -17.6303      2.00000
     51     -17.5423      2.00000
     52     -17.5114      2.00000
     53     -17.5007      2.00000
     54     -17.4940      2.00000
     55     -17.4544      2.00000
     56     -17.3889      2.00000
     57     -17.3725      2.00000
     58     -17.3462      2.00000
     59     -17.3299      2.00000
     60     -17.3225      2.00000
     61     -17.3000      2.00000
     62     -17.2981      2.00000
     63     -17.2787      2.00000
     64     -17.2734      2.00000
     65     -17.2421      2.00000
     66     -17.2286      2.00000
     67     -17.2076      2.00000
     68     -17.2034      2.00000
     69     -17.1918      2.00000
     70     -17.1729      2.00000
     71     -17.1533      2.00000
     72     -17.1431      2.00000
     73     -17.1310      2.00000
     74     -17.1229      2.00000
     75     -17.1071      2.00000
     76     -17.1009      2.00000
     77     -17.0960      2.00000
     78     -17.0735      2.00000
     79     -17.0682      2.00000
     80     -17.0560      2.00000
     81     -17.0528      2.00000
     82     -17.0400      2.00000
     83     -17.0315      2.00000
     84     -17.0172      2.00000
     85     -17.0049      2.00000
     86     -16.9917      2.00000
     87     -16.9822      2.00000
     88     -16.9757      2.00000
     89     -16.9648      2.00000
     90     -16.9615      2.00000
     91     -16.9583      2.00000
     92     -16.9414      2.00000
     93     -16.9395      2.00000
     94     -16.9240      2.00000
     95     -16.9013      2.00000
     96     -16.8940      2.00000
     97     -16.8858      2.00000
     98     -16.8819      2.00000
     99     -16.8699      2.00000
    100     -16.8612      2.00000
    101     -16.8459      2.00000
    102     -16.8423      2.00000
    103     -16.8316      2.00000
    104     -16.8239      2.00000
    105     -16.8150      2.00000
    106     -16.8092      2.00000
    107     -16.7873      2.00000
    108     -16.7728      2.00000
    109     -16.7642      2.00000
    110     -16.7556      2.00000
    111     -16.7448      2.00000
    112     -16.7436      2.00000
    113     -16.7273      2.00000
    114     -16.7197      2.00000
    115     -16.7145      2.00000
    116     -16.7111      2.00000
    117     -16.7050      2.00000
    118     -16.6861      2.00000
    119     -16.6689      2.00000
    120     -16.6402      2.00000
    121     -16.6397      2.00000
    122     -16.6284      2.00000
    123     -16.6150      2.00000
    124     -16.6054      2.00000
    125     -16.5969      2.00000
    126     -16.5872      2.00000
    127     -16.5842      2.00000
    128     -16.5721      2.00000
    129     -16.5522      2.00000
    130     -16.5491      2.00000
    131     -16.5392      2.00000
    132     -16.5125      2.00000
    133     -16.4839      2.00000
    134     -16.4655      2.00000
    135     -16.4470      2.00000
    136     -16.4121      2.00000
    137     -16.3981      2.00000
    138     -16.3794      2.00000
    139     -16.3546      2.00000
    140     -15.7653      2.00000
    141     -15.6865      2.00000
    142     -15.6572      2.00000
    143     -15.6148      2.00000
    144     -15.5611      2.00000
    145     -15.5107      2.00000
    146     -15.4988      2.00000
    147     -15.4819      2.00000
    148     -15.4530      2.00000
    149     -15.4389      2.00000
    150     -15.4063      2.00000
    151     -15.3753      2.00000
    152     -15.3560      2.00000
    153     -15.3438      2.00000
    154     -15.3389      2.00000
    155     -15.3332      2.00000
    156     -15.3169      2.00000
    157     -15.2897      2.00000
    158     -15.2648      2.00000
    159     -15.2561      2.00000
    160     -15.2354      2.00000
    161     -15.2234      2.00000
    162     -15.2106      2.00000
    163     -15.1929      2.00000
    164     -15.1919      2.00000
    165     -15.1869      2.00000
    166     -15.1599      2.00000
    167     -15.1471      2.00000
    168     -15.1454      2.00000
    169     -15.1316      2.00000
    170     -15.1212      2.00000
    171     -15.0947      2.00000
    172     -15.0837      2.00000
    173     -15.0685      2.00000
    174     -15.0587      2.00000
    175     -15.0544      2.00000
    176     -15.0531      2.00000
    177     -15.0188      2.00000
    178     -15.0132      2.00000
    179     -15.0082      2.00000
    180     -14.9771      2.00000
    181     -14.9671      2.00000
    182     -14.9488      2.00000
    183     -14.9344      2.00000
    184     -14.9259      2.00000
    185     -14.8991      2.00000
    186     -14.8966      2.00000
    187     -14.8824      2.00000
    188     -14.8642      2.00000
    189     -14.8419      2.00000
    190     -14.8388      2.00000
    191     -14.8043      2.00000
    192     -14.7790      2.00000
    193     -14.7718      2.00000
    194     -14.7450      2.00000
    195     -14.6451      2.00000
    196     -14.6234      2.00000
    197     -14.5270      2.00000
    198     -14.4736      2.00000
    199      -6.2421      2.00000
    200      -5.4000      2.00000
    201      -5.2811      2.00000
    202      -5.1875      2.00000
    203      -5.1370      2.00000
    204      -5.0479      2.00000
    205      -5.0082      2.00000
    206      -4.9991      2.00000
    207      -4.9524      2.00000
    208      -4.9223      2.00000
    209      -4.9032      2.00000
    210      -4.8177      2.00000
    211      -4.7955      2.00000
    212      -4.7845      2.00000
    213      -4.7084      2.00000
    214      -4.6895      2.00000
    215      -4.6644      2.00000
    216      -4.6144      2.00000
    217      -4.5473      2.00000
    218      -3.5412      2.00000
    219      -3.3782      2.00000
    220      -3.2944      2.00000
    221      -3.2657      2.00000
    222      -3.1714      2.00000
    223      -3.1478      2.00000
    224      -3.1168      2.00000
    225      -3.0957      2.00000
    226      -3.0665      2.00000
    227      -3.0428      2.00000
    228      -3.0279      2.00000
    229      -3.0054      2.00000
    230      -2.9784      2.00000
    231      -2.9758      2.00000
    232      -2.9444      2.00000
    233      -2.9302      2.00000
    234      -2.8796      2.00000
    235      -2.8575      2.00000
    236      -2.8195      2.00000
    237      -2.8076      2.00000
    238      -2.7700      2.00000
    239      -2.7644      2.00000
    240      -2.7550      2.00000
    241      -2.7435      2.00000
    242      -2.7343      2.00000
    243      -2.7237      2.00000
    244      -2.6979      2.00000
    245      -2.6862      2.00000
    246      -2.6756      2.00000
    247      -2.6496      2.00000
    248      -2.6401      2.00000
    249      -2.6219      2.00000
    250      -2.5978      2.00000
    251      -2.5908      2.00000
    252      -2.5800      2.00000
    253      -2.5502      2.00000
    254      -2.5332      2.00000
    255      -2.5272      2.00000
    256      -2.5117      2.00000
    257      -2.4878      2.00000
    258      -2.4513      2.00000
    259      -2.4330      2.00000
    260      -2.4257      2.00000
    261      -2.4044      2.00000
    262      -2.3854      2.00000
    263      -2.3615      2.00000
    264      -2.3517      2.00000
    265      -2.3311      2.00000
    266      -2.2888      2.00000
    267      -2.2755      2.00000
    268      -2.2415      2.00000
    269      -2.2198      2.00000
    270      -2.2157      2.00000
    271      -2.1790      2.00000
    272      -2.1458      2.00000
    273      -2.1267      2.00000
    274      -2.0957      2.00000
    275      -2.0601      2.00000
    276      -1.9494      2.00000
    277      -1.6347      2.00000
    278      -1.3785      2.00000
    279      -1.2063      2.00000
    280      -1.0997      2.00000
    281      -1.0503      2.00000
    282      -1.0065      2.00000
    283      -0.9874      2.00000
    284      -0.9433      2.00000
    285      -0.9185      2.00000
    286      -0.8577      2.00000
    287      -0.8448      2.00000
    288      -0.8168      2.00000
    289      -0.7960      2.00000
    290      -0.7730      2.00000
    291      -0.7536      2.00000
    292      -0.7357      2.00000
    293      -0.7293      2.00000
    294      -0.7020      2.00000
    295      -0.6887      2.00000
    296      -0.6767      2.00000
    297      -0.6486      2.00000
    298      -0.6429      2.00000
    299      -0.6232      2.00000
    300      -0.6050      2.00000
    301      -0.6030      2.00000
    302      -0.5784      2.00000
    303      -0.5566      2.00000
    304      -0.5373      2.00000
    305      -0.5103      2.00000
    306      -0.4936      2.00000
    307      -0.4688      2.00000
    308      -0.4571      2.00000
    309      -0.4446      2.00000
    310      -0.4409      2.00000
    311      -0.4021      2.00000
    312      -0.3906      2.00000
    313      -0.3661      2.00000
    314      -0.3500      2.00000
    315      -0.3450      2.00000
    316      -0.3293      2.00000
    317      -0.3182      2.00000
    318      -0.3119      2.00000
    319      -0.2969      2.00000
    320      -0.2835      2.00000
    321      -0.2654      2.00000
    322      -0.2473      2.00000
    323      -0.2329      2.00000
    324      -0.2221      2.00000
    325      -0.2191      2.00000
    326      -0.1962      2.00000
    327      -0.1781      2.00000
    328      -0.1638      2.00000
    329      -0.1406      2.00000
    330      -0.1332      2.00000
    331      -0.1213      2.00000
    332      -0.1031      2.00000
    333      -0.0846      2.00000
    334      -0.0714      2.00000
    335      -0.0411      2.00000
    336      -0.0195      2.00000
    337      -0.0106      2.00000
    338       0.0026      2.00000
    339       0.0401      2.00000
    340       0.0538      2.00000
    341       0.0600      2.00000
    342       0.0892      2.00000
    343       0.0971      2.00000
    344       0.1181      2.00000
    345       0.1481      2.00000
    346       0.1820      2.00000
    347       0.1886      2.00000
    348       0.2041      2.00000
    349       0.2168      2.00000
    350       0.2380      2.00000
    351       0.2460      2.00000
    352       0.2741      2.00000
    353       0.2993      2.00000
    354       0.3260      2.00000
    355       0.3314      2.00000
    356       0.3725      2.00000
    357       0.3941      2.00000
    358       0.4178      2.00000
    359       0.4378      2.00000
    360       0.4674      2.00000
    361       0.4839      2.00000
    362       0.5114      2.00000
    363       0.5336      2.00000
    364       0.5628      2.00000
    365       0.6261      2.00000
    366       0.6704      2.00000
    367       0.6925      2.00000
    368       0.7021      2.00000
    369       0.7150      2.00000
    370       0.7996      2.00000
    371       0.8485      2.00000
    372       0.8850      2.00000
    373       0.9199      2.00000
    374       0.9285      2.00000
    375       0.9623      2.00000
    376       1.0065      2.00000
    377       1.0469      2.00000
    378       1.0700      2.00000
    379       1.0831      2.00000
    380       1.0886      2.00000
    381       1.0955      2.00000
    382       1.1128      2.00000
    383       1.1212      2.00000
    384       1.1479      2.00000
    385       1.1927      2.00000
    386       1.1995      2.00000
    387       1.2198      2.00000
    388       1.2291      2.00000
    389       1.2400      2.00000
    390       1.2635      2.00000
    391       1.2710      2.00000
    392       1.2879      2.00000
    393       1.3065      2.00000
    394       1.3200      2.00000
    395       1.3288      2.00000
    396       1.3307      2.00000
    397       1.3436      2.00000
    398       1.3663      2.00000
    399       1.3865      2.00000
    400       1.4017      2.00000
    401       1.4052      2.00000
    402       1.4103      2.00000
    403       1.4346      2.00000
    404       1.4445      2.00000
    405       1.4679      2.00000
    406       1.4771      2.00000
    407       1.4832      2.00000
    408       1.4909      2.00000
    409       1.5082      2.00000
    410       1.5152      2.00000
    411       1.5598      2.00000
    412       1.5633      2.00000
    413       1.5785      2.00000
    414       1.5884      2.00000
    415       1.5974      2.00000
    416       1.6189      2.00000
    417       1.6310      2.00000
    418       1.6483      2.00000
    419       1.6801      2.00000
    420       1.7117      2.00000
    421       1.7145      2.00000
    422       1.7298      2.00000
    423       1.7490      2.00000
    424       1.7638      2.00000
    425       1.7775      2.00000
    426       1.7985      2.00000
    427       1.8248      2.00000
    428       1.8857      2.00000
    429       1.9210      2.00000
    430       1.9386      2.00000
    431       1.9950      2.00000
    432       2.0278      2.00000
    433       7.5605      0.00000
    434       7.9504      0.00000
    435       8.0390      0.00000
    436       8.1040      0.00000
    437       8.1390      0.00000
    438       8.1674      0.00000
    439       8.3332      0.00000
    440       8.3521      0.00000
    441       8.4038      0.00000
    442       8.4308      0.00000
    443       8.4935      0.00000
    444       8.5124      0.00000
    445       8.5376      0.00000
    446       8.5759      0.00000
    447       8.6349      0.00000
    448       8.6496      0.00000
    449       8.6550      0.00000
    450       8.6843      0.00000
    451       8.7410      0.00000
    452       8.7487      0.00000
    453       8.7647      0.00000
    454       8.8002      0.00000
    455       8.8226      0.00000
    456       8.8307      0.00000
    457       8.8511      0.00000
    458       8.8755      0.00000
    459       8.9101      0.00000
    460       8.9282      0.00000
    461       8.9512      0.00000
    462       8.9814      0.00000
    463       8.9835      0.00000
    464       9.0053      0.00000
    465       9.0234      0.00000
    466       9.0452      0.00000
    467       9.0611      0.00000
    468       9.0977      0.00000
    469       9.1002      0.00000
    470       9.1223      0.00000
    471       9.1457      0.00000
    472       9.1585      0.00000
    473       9.1732      0.00000
    474       9.1827      0.00000
    475       9.1980      0.00000
    476       9.2214      0.00000
    477       9.2286      0.00000
    478       9.2394      0.00000
    479       9.2656      0.00000
    480       9.2801      0.00000
    481       9.2950      0.00000
    482       9.2969      0.00000
    483       9.3074      0.00000
    484       9.3252      0.00000
    485       9.3332      0.00000
    486       9.3569      0.00000
    487       9.3711      0.00000
    488       9.3794      0.00000
    489       9.3990      0.00000
    490       9.4219      0.00000
    491       9.4259      0.00000
    492       9.4374      0.00000
    493       9.4531      0.00000
    494       9.4704      0.00000
    495       9.4839      0.00000
    496       9.5055      0.00000
    497       9.5276      0.00000
    498       9.5349      0.00000
    499       9.5498      0.00000
    500       9.5640      0.00000
    501       9.5688      0.00000
    502       9.5751      0.00000
    503       9.5894      0.00000
    504       9.6060      0.00000
    505       9.6149      0.00000
    506       9.6355      0.00000
    507       9.6602      0.00000
    508       9.6685      0.00000
    509       9.6704      0.00000
    510       9.6836      0.00000
    511       9.7011      0.00000
    512       9.7233      0.00000
    513       9.7297      0.00000
    514       9.7422      0.00000
    515       9.7469      0.00000
    516       9.7604      0.00000
    517       9.7791      0.00000
    518       9.7940      0.00000
    519       9.8155      0.00000
    520       9.8400      0.00000
    521       9.8480      0.00000
    522       9.8581      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.64602-16743.51549-15827.55824    27.28963    15.56768     2.71815
  Hartree  5550.65065  5650.30386  6121.34321     9.85386    16.89391     5.60698
  E(xc)   -4053.93741 -4053.13762 -4048.90847     0.21795     0.10719     0.01145
  Local   -1866.24732 -2156.46035 -3505.08536   -26.77419   -36.89638   -10.06285
  n-local -2182.80667 -2181.36477 -2199.62083     0.93629     0.16042     0.35428
  augment  1164.27307  1162.55790  1166.18610    -0.82323     0.33618     0.06690
  Kinetic 15137.28704 15106.34239 15079.90269   -14.98209     3.96604     1.13618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.52318   -51.37059   -49.83742    -4.28178     0.13504    -0.16891
  in kB     -47.44951   -50.23391   -48.73467    -4.18704     0.13205    -0.16517
  external pressure =      -48.81 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.414E+01 0.101E+03   -.112E+03 0.533E+01 -.127E+03   0.175E+02 -.947E+01 0.268E+02   0.529E-04 0.141E-03 -.568E-04
   0.101E+03 0.354E+01 0.106E+03   -.120E+03 0.383E+01 -.132E+03   0.194E+02 -.737E+01 0.268E+02   -.531E-04 0.267E-04 -.203E-03
   0.105E+03 0.776E+01 0.904E+02   -.122E+03 0.197E+01 -.117E+03   0.170E+02 -.973E+01 0.263E+02   0.167E-03 0.205E-03 0.599E-03
   -.901E+02 0.199E+01 -.968E+02   0.106E+03 -.130E+02 0.123E+03   -.162E+02 0.110E+02 -.266E+02   0.777E-04 0.183E-03 -.179E-03
   -.108E+03 -.662E+01 -.110E+03   0.126E+03 -.218E+01 0.138E+03   -.174E+02 0.880E+01 -.283E+02   -.188E-03 0.281E-04 0.380E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.914E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.237E-04 0.811E-04 -.602E-04
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.649E+00 0.199E+02 0.267E+02   -.256E-04 0.102E-04 -.230E-04
   -.641E+02 0.847E+02 0.102E+03   0.672E+02 -.106E+03 -.129E+03   -.314E+01 0.209E+02 0.267E+02   0.416E-04 0.152E-04 -.174E-03
   -.674E+02 0.901E+02 0.820E+02   0.674E+02 -.111E+03 -.107E+03   -.653E-02 0.207E+02 0.248E+02   -.228E-03 0.235E-04 0.575E-03
   0.450E+02 -.769E+02 -.904E+02   -.433E+02 0.964E+02 0.116E+03   -.164E+01 -.195E+02 -.261E+02   0.205E-04 0.690E-04 -.838E-04
   0.696E+02 -.915E+02 -.109E+03   -.723E+02 0.112E+03 0.136E+03   0.272E+01 -.207E+02 -.273E+02   -.198E-04 -.243E-03 0.409E-03
   0.453E+02 -.760E+02 -.100E+03   -.445E+02 0.958E+02 0.128E+03   -.795E+00 -.198E+02 -.274E+02   -.242E-04 -.218E-04 -.662E-04
   -.425E+02 -.833E+02 0.998E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   0.321E-04 -.206E-04 -.317E-04
   -.428E+02 -.898E+02 0.102E+03   0.601E+02 0.102E+03 -.129E+03   -.173E+02 -.118E+02 0.269E+02   0.328E-05 -.198E-05 -.230E-03
   -.505E+02 -.928E+02 0.979E+02   0.680E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   0.211E-04 -.680E-04 0.560E-03
   0.431E+02 0.749E+02 -.102E+03   -.605E+02 -.832E+02 0.129E+03   0.174E+02 0.832E+01 -.268E+02   0.157E-03 0.630E-04 -.158E-03
   0.567E+02 0.829E+02 -.118E+03   -.726E+02 -.949E+02 0.144E+03   0.160E+02 0.120E+02 -.252E+02   0.226E-03 0.289E-04 0.276E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.957E+01 -.274E+02   0.477E-04 -.619E-04 -.102E-03
   -.932E+02 -.376E+01 0.101E+03   0.111E+03 -.559E+01 -.128E+03   -.177E+02 0.935E+01 0.272E+02   0.745E-04 0.171E-03 0.116E-03
   -.914E+02 0.608E+01 0.972E+02   0.109E+03 -.158E+02 -.125E+03   -.178E+02 0.970E+01 0.280E+02   -.216E-03 -.143E-03 -.601E-03
   -.917E+02 -.152E+01 0.102E+03   0.109E+03 -.811E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   0.502E-04 0.837E-04 0.909E-04
   0.875E+02 -.916E+00 -.101E+03   -.104E+03 0.116E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.498E-04 0.190E-03 0.134E-03
   0.854E+02 -.291E+01 -.926E+02   -.100E+03 0.145E+02 0.120E+03   0.150E+02 -.116E+02 -.272E+02   0.185E-03 0.166E-03 -.512E-03
   0.878E+02 0.135E+01 -.990E+02   -.105E+03 0.915E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.681E-04 0.137E-03 0.276E-03
   0.523E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.129E+03   0.585E+00 -.200E+02 0.273E+02   0.306E-04 -.203E-05 0.398E-04
   0.530E+02 -.750E+02 0.935E+02   -.534E+02 0.944E+02 -.122E+03   0.392E+00 -.194E+02 0.284E+02   0.169E-03 -.182E-03 -.627E-03
   0.467E+02 -.768E+02 0.105E+03   -.469E+02 0.964E+02 -.131E+03   0.133E+00 -.196E+02 0.266E+02   -.562E-04 -.476E-04 0.727E-04
   -.439E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.126E+01 0.194E+02 -.271E+02   -.536E-04 0.170E-04 0.942E-04
   -.510E+02 0.768E+02 -.842E+02   0.490E+02 -.958E+02 0.110E+03   0.206E+01 0.190E+02 -.262E+02   -.281E-03 0.654E-04 -.512E-03
   -.458E+02 0.704E+02 -.990E+02   0.453E+02 -.898E+02 0.127E+03   0.574E+00 0.194E+02 -.284E+02   -.127E-03 0.359E-04 0.314E-03
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.989E-04 -.797E-04 0.136E-03
   0.514E+02 0.580E+02 0.923E+02   -.690E+02 -.630E+02 -.121E+03   0.175E+02 0.493E+01 0.288E+02   0.349E-03 0.404E-03 -.752E-03
   0.429E+02 0.785E+02 0.106E+03   -.598E+02 -.881E+02 -.132E+03   0.169E+02 0.960E+01 0.266E+02   0.423E-04 0.521E-04 0.968E-04
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.867E+01 -.271E+02   0.413E-04 -.485E-04 0.992E-04
   -.465E+02 -.647E+02 -.106E+03   0.632E+02 0.722E+02 0.133E+03   -.167E+02 -.755E+01 -.263E+02   0.742E-04 0.544E-03 -.462E-03
   -.403E+02 -.741E+02 -.981E+02   0.579E+02 0.822E+02 0.126E+03   -.176E+02 -.803E+01 -.283E+02   0.313E-04 -.266E-03 0.293E-03
   -.652E+02 -.238E+02 0.568E+00   0.909E+02 0.429E+02 -.503E+00   -.258E+02 -.191E+02 -.646E-01   0.556E-04 -.216E-04 0.395E-04
   -.669E+02 -.238E+02 0.229E+01   0.926E+02 0.439E+02 -.193E+01   -.257E+02 -.201E+02 -.362E+00   -.873E-04 0.163E-03 -.432E-03
   -.738E+02 -.200E+02 0.103E+02   0.999E+02 0.383E+02 -.109E+02   -.261E+02 -.182E+02 0.579E+00   0.695E-04 -.203E-04 0.481E-03
   0.667E+02 0.234E+02 0.208E+01   -.927E+02 -.421E+02 -.210E+01   0.260E+02 0.187E+02 0.167E-01   -.355E-04 -.309E-04 -.148E-04
   0.776E+02 0.174E+02 -.238E+01   -.101E+03 -.390E+02 0.212E+01   0.238E+02 0.215E+02 0.255E+00   -.207E-03 -.556E-04 -.143E-04
   0.617E+02 0.238E+02 -.612E+00   -.874E+02 -.430E+02 0.993E+00   0.257E+02 0.192E+02 -.380E+00   0.256E-04 -.133E-04 -.168E-04
   0.521E+02 -.413E+02 -.127E+01   -.816E+02 0.540E+02 0.138E+01   0.295E+02 -.127E+02 -.117E+00   0.963E-05 0.568E-04 0.696E-04
   0.531E+02 -.403E+02 0.209E+01   -.828E+02 0.530E+02 -.243E+01   0.298E+02 -.127E+02 0.346E+00   0.143E-03 0.266E-03 -.488E-03
   0.516E+02 -.417E+02 0.514E+00   -.807E+02 0.553E+02 0.268E+00   0.291E+02 -.136E+02 -.781E+00   0.148E-04 0.680E-04 0.539E-03
   -.513E+02 0.443E+02 0.902E+00   0.804E+02 -.571E+02 -.140E+01   -.292E+02 0.128E+02 0.503E+00   0.247E-04 0.800E-04 0.623E-04
   -.566E+02 0.231E+02 -.747E+01   0.870E+02 -.349E+02 0.740E+01   -.304E+02 0.118E+02 0.649E-01   0.293E-03 0.241E-03 -.672E-04
   -.518E+02 0.438E+02 0.152E+01   0.813E+02 -.565E+02 -.143E+01   -.295E+02 0.127E+02 -.920E-01   -.547E-05 0.816E-04 -.456E-04
   0.108E+02 0.666E+02 -.297E-01   -.699E+01 -.985E+02 0.128E+00   -.377E+01 0.319E+02 -.980E-01   0.732E-04 0.222E-04 0.288E-04
   -.402E+01 0.670E+02 -.612E+01   0.919E+01 -.993E+02 0.707E+01   -.516E+01 0.323E+02 -.948E+00   -.895E-05 0.200E-04 -.442E-03
   0.176E+02 0.700E+02 -.319E+01   -.144E+02 -.102E+03 0.413E+01   -.321E+01 0.317E+02 -.943E+00   -.159E-04 -.419E-04 0.567E-03
   -.951E+01 -.681E+02 -.143E+01   0.588E+01 0.100E+03 0.152E+01   0.363E+01 -.319E+02 -.832E-01   0.615E-04 0.261E-04 0.435E-04
   0.135E+02 -.565E+02 -.320E+01   -.206E+02 0.878E+02 0.292E+01   0.702E+01 -.313E+02 0.281E+00   -.149E-03 0.827E-04 -.104E-04
   -.959E+01 -.668E+02 0.317E+01   0.574E+01 0.987E+02 -.318E+01   0.386E+01 -.319E+02 0.122E-01   0.107E-04 0.530E-05 -.337E-04
   -.858E+02 0.131E+02 0.215E+01   0.114E+03 0.166E+01 -.280E+01   -.285E+02 -.148E+02 0.655E+00   -.102E-05 0.132E-03 0.359E-04
   -.792E+02 0.835E+01 0.172E+02   0.107E+03 0.726E+01 -.202E+02   -.277E+02 -.156E+02 0.303E+01   -.658E-04 0.183E-03 -.462E-03
   -.875E+02 0.133E+02 -.335E+01   0.116E+03 0.158E+01 0.348E+01   -.289E+02 -.148E+02 -.136E+00   -.292E-04 0.124E-03 0.422E-03
   0.842E+02 -.135E+02 0.259E+01   -.113E+03 -.138E+01 -.336E+01   0.285E+02 0.149E+02 0.771E+00   0.298E-04 0.167E-03 0.789E-04
   0.698E+02 0.750E+01 0.253E+01   -.964E+02 -.241E+02 -.306E+01   0.266E+02 0.166E+02 0.537E+00   -.512E-04 0.153E-03 0.257E-03
   0.854E+02 -.127E+02 0.661E+01   -.114E+03 -.221E+01 -.737E+01   0.283E+02 0.149E+02 0.756E+00   -.249E-05 0.631E-04 -.571E-04
   0.319E+02 -.811E+02 0.392E+01   -.590E+02 0.983E+02 -.479E+01   0.270E+02 -.172E+02 0.870E+00   -.155E-04 -.600E-04 0.233E-04
   0.406E+02 -.755E+02 0.808E+01   -.682E+02 0.921E+02 -.104E+02   0.276E+02 -.166E+02 0.235E+01   -.148E-04 -.982E-04 -.466E-03
   0.319E+02 -.849E+02 0.509E+01   -.592E+02 0.103E+03 -.585E+01   0.273E+02 -.177E+02 0.759E+00   -.661E-04 -.466E-04 0.374E-03
   -.350E+02 0.830E+02 0.200E+01   0.622E+02 -.101E+03 -.257E+01   -.272E+02 0.176E+02 0.568E+00   0.746E-05 -.836E-04 0.173E-04
   -.561E+02 0.556E+02 -.179E+02   0.843E+02 -.693E+02 0.195E+02   -.282E+02 0.137E+02 -.161E+01   -.119E-03 -.162E-03 0.314E-03
   -.317E+02 0.805E+02 0.282E+01   0.587E+02 -.977E+02 -.296E+01   -.270E+02 0.173E+02 0.147E+00   -.166E-04 -.479E-04 -.585E-04
   0.555E+02 0.674E+02 0.221E+01   -.569E+02 -.995E+02 -.302E+01   0.141E+01 0.321E+02 0.811E+00   0.645E-04 -.141E-04 0.565E-04
   0.575E+02 0.677E+02 0.107E+02   -.594E+02 -.996E+02 -.121E+02   0.192E+01 0.319E+02 0.145E+01   0.200E-03 0.282E-03 -.384E-03
   0.627E+02 0.682E+02 0.938E+01   -.649E+02 -.100E+03 -.107E+02   0.214E+01 0.321E+02 0.132E+01   0.472E-04 0.824E-04 0.254E-03
   -.546E+02 -.671E+02 0.384E+01   0.561E+02 0.991E+02 -.498E+01   -.145E+01 -.320E+02 0.114E+01   0.146E-03 -.307E-04 0.380E-04
   -.450E+02 -.638E+02 -.296E+02   0.457E+02 0.955E+02 0.357E+02   -.763E+00 -.317E+02 -.608E+01   0.273E-03 0.659E-04 0.345E-03
   -.532E+02 -.674E+02 0.152E+01   0.546E+02 0.994E+02 -.147E+01   -.136E+01 -.320E+02 -.455E-01   0.437E-04 -.362E-04 -.264E-04
   -.790E-01 0.160E+00 0.301E+02   0.536E-01 -.248E-01 -.630E+02   0.260E-01 -.134E+00 0.329E+02   -.212E-04 0.502E-04 0.165E-03
   -.178E+02 -.380E+02 0.289E+02   0.291E+02 0.631E+02 -.465E+02   -.113E+02 -.251E+02 0.176E+02   -.594E-03 -.999E-03 0.989E-03
   -.111E-01 0.192E+01 0.501E+02   -.396E+00 -.234E+01 -.826E+02   0.407E+00 0.418E+00 0.325E+02   -.416E-04 -.202E-04 0.705E-03
   0.210E-01 -.229E+01 0.231E+02   0.329E+00 0.325E+01 -.560E+02   -.349E+00 -.954E+00 0.329E+02   -.104E-04 0.648E-04 -.329E-03
   0.337E+02 0.762E+02 -.496E+02   -.455E+02 -.106E+03 0.653E+02   0.117E+02 0.293E+02 -.158E+02   -.503E-03 -.952E-03 -.169E-02
   0.257E-01 0.279E+00 0.302E+02   -.262E+00 -.509E+00 -.630E+02   0.236E+00 0.230E+00 0.328E+02   -.196E-04 0.850E-05 -.592E-04
   0.107E+03 0.456E+02 0.268E+01   -.105E+03 -.464E+02 -.268E+01   -.195E+01 0.812E+00 0.194E-02   0.114E-03 0.985E-05 0.134E-03
   0.113E+03 0.583E+02 0.127E+02   -.110E+03 -.578E+02 -.129E+02   -.260E+01 -.512E+00 0.195E+00   0.257E-03 0.103E-03 -.676E-03
   0.115E+03 0.356E+02 0.424E+02   -.113E+03 -.369E+02 -.409E+02   -.190E+01 0.129E+01 -.160E+01   0.147E-03 0.218E-03 0.747E-03
   -.105E+03 -.443E+02 -.342E+01   0.103E+03 0.451E+02 0.305E+01   0.190E+01 -.844E+00 0.369E+00   0.536E-04 -.102E-03 -.161E-03
   -.125E+03 -.651E+02 -.681E+01   0.122E+03 0.642E+02 0.776E+01   0.317E+01 0.910E+00 -.952E+00   -.122E-03 -.468E-03 -.171E-03
   -.107E+03 -.483E+02 0.110E+02   0.105E+03 0.490E+02 -.106E+02   0.200E+01 -.730E+00 -.445E+00   0.492E-04 -.127E-03 -.404E-04
   -.965E+02 0.703E+02 0.290E+01   0.961E+02 -.682E+02 -.290E+01   0.328E+00 -.210E+01 0.504E-02   0.595E-04 0.137E-03 0.883E-04
   -.100E+03 0.639E+02 0.246E+01   0.993E+02 -.619E+02 -.323E+01   0.996E+00 -.201E+01 0.768E+00   0.137E-04 0.978E-04 -.433E-03
   -.103E+03 0.720E+02 0.278E+02   0.103E+03 -.700E+02 -.268E+02   0.224E-01 -.201E+01 -.954E+00   -.180E-03 0.126E-03 0.884E-03
   0.934E+02 -.752E+02 -.335E+01   -.932E+02 0.731E+02 0.294E+01   -.274E+00 0.215E+01 0.413E+00   0.132E-03 0.223E-03 -.134E-03
   0.109E+03 -.447E+02 -.169E+02   -.106E+03 0.428E+02 0.170E+02   -.215E+01 0.199E+01 -.704E-01   0.425E-03 0.178E-03 -.425E-04
   0.928E+02 -.690E+02 0.117E+02   -.925E+02 0.669E+02 -.113E+02   -.345E+00 0.208E+01 -.438E+00   0.699E-04 0.986E-04 -.874E-05
   -.104E+02 -.118E+03 0.373E+01   0.880E+01 0.116E+03 -.372E+01   0.160E+01 0.132E+01 -.104E-01   -.158E-03 -.579E-04 0.167E-04
   0.160E+02 -.116E+03 -.463E+01   -.164E+02 0.114E+03 0.379E+01   0.487E+00 0.210E+01 0.839E+00   -.239E-03 -.779E-04 -.457E-03
   -.142E+02 -.124E+03 0.302E+02   0.124E+02 0.123E+03 -.294E+02   0.182E+01 0.120E+01 -.763E+00   -.496E-04 -.274E-03 0.893E-03
   0.106E+02 0.118E+03 -.599E+01   -.894E+01 -.116E+03 0.554E+01   -.167E+01 -.138E+01 0.449E+00   -.138E-03 -.355E-04 -.115E-03
   -.540E+02 0.105E+03 -.102E+02   0.530E+02 -.103E+03 0.106E+02   0.101E+01 -.256E+01 -.427E+00   -.634E-03 0.133E-03 0.122E-04
   0.119E+02 0.116E+03 0.117E+02   -.103E+02 -.114E+03 -.113E+02   -.160E+01 -.138E+01 -.484E+00   -.148E-03 0.222E-04 -.137E-04
   -.745E+01 0.320E+01 -.573E+02   0.753E+01 -.321E+01 0.569E+02   -.754E-01 0.165E-01 0.314E+00   0.843E-04 0.981E-04 -.524E-03
   0.247E+01 0.188E+02 -.446E+02   -.218E+01 -.188E+02 0.451E+02   -.288E+00 -.211E-01 -.484E+00   0.711E-04 -.331E-05 0.113E-02
   0.175E+00 0.250E+01 -.489E+02   -.131E+00 -.245E+01 0.492E+02   -.438E-01 -.526E-01 -.298E+00   0.376E-04 0.138E-04 -.144E-03
   0.114E+02 0.572E+01 0.441E+02   -.113E+02 -.550E+01 -.447E+02   -.141E+00 -.214E+00 0.608E+00   -.103E-03 0.876E-04 -.324E-03
   0.943E+01 -.131E+02 0.539E+02   -.967E+01 0.131E+02 -.532E+02   0.240E+00 0.683E-01 -.747E+00   -.253E-05 0.967E-04 0.768E-03
   0.982E+00 -.387E+00 0.549E+02   -.943E+00 0.368E+00 -.549E+02   -.392E-01 0.203E-01 0.338E-04   -.126E-05 0.612E-04 -.114E-03
   0.309E+01 -.502E+00 -.621E+02   -.302E+01 0.469E+00 0.618E+02   -.726E-01 0.342E-01 0.309E+00   -.229E-04 0.667E-04 0.134E-03
   0.676E+01 -.180E+02 -.574E+02   -.721E+01 0.178E+02 0.571E+02   0.449E+00 0.175E+00 0.339E+00   -.247E-04 0.102E-03 -.718E-03
   0.202E+01 0.387E+01 -.315E+02   -.191E+01 -.375E+01 0.325E+02   -.111E+00 -.117E+00 -.105E+01   0.269E-04 0.714E-04 0.208E-03
   -.553E+01 0.211E+01 0.437E+02   0.546E+01 -.210E+01 -.442E+02   0.681E-01 -.724E-02 0.540E+00   0.833E-04 0.431E-04 0.114E-03
   -.126E+02 -.106E+02 0.257E+02   0.124E+02 0.100E+02 -.268E+02   0.227E+00 0.549E+00 0.114E+01   0.180E-03 0.146E-03 -.715E-03
   0.305E+01 0.321E+01 0.733E+02   -.294E+01 -.314E+01 -.726E+02   -.112E+00 -.704E-01 -.659E+00   -.282E-04 -.191E-04 0.329E-03
   0.102E+02 0.413E+02 0.985E+00   -.112E+02 -.405E+02 -.875E+00   0.998E+00 -.748E+00 -.112E+00   0.127E-05 0.901E-04 -.319E-05
   0.704E+01 0.366E+02 0.589E+01   -.820E+01 -.362E+02 -.580E+01   0.116E+01 -.433E+00 -.918E-01   0.137E-03 0.174E-03 -.375E-03
   0.113E+02 0.431E+02 -.111E+01   -.123E+02 -.421E+02 0.161E+01   0.101E+01 -.948E+00 -.495E+00   0.141E-03 0.118E-03 0.366E-03
   -.863E+01 -.417E+02 0.174E+01   0.966E+01 0.408E+02 -.183E+01   -.103E+01 0.823E+00 0.900E-01   -.264E-04 0.692E-04 -.126E-03
   -.144E+02 -.312E+02 -.164E+01   0.162E+02 0.302E+02 0.164E+01   -.178E+01 0.101E+01 0.399E-02   0.180E-03 0.204E-03 -.773E-04
   -.862E+01 -.415E+02 0.331E+01   0.969E+01 0.408E+02 -.301E+01   -.106E+01 0.766E+00 -.303E+00   -.102E-06 0.104E-03 -.533E-04
   -.412E+02 -.131E+02 0.150E+01   0.410E+02 0.118E+02 -.140E+01   0.152E+00 0.130E+01 -.102E+00   -.149E-03 -.127E-03 -.107E-04
   -.440E+02 -.742E+01 0.584E+01   0.439E+02 0.651E+01 -.599E+01   0.529E-01 0.911E+00 0.149E+00   -.326E-03 -.186E-03 -.428E-03
   -.463E+02 -.175E+02 0.796E+00   0.457E+02 0.160E+02 -.157E+00   0.549E+00 0.145E+01 -.642E+00   -.188E-03 0.292E-04 0.431E-03
   0.423E+02 0.142E+02 0.356E+01   -.419E+02 -.129E+02 -.374E+01   -.334E+00 -.127E+01 0.179E+00   -.202E-03 -.183E-03 -.621E-04
   0.461E+02 -.574E+00 -.648E+01   -.462E+02 0.261E+01 0.626E+01   0.555E-01 -.204E+01 0.219E+00   -.336E-03 -.112E-03 0.197E-04
   0.402E+02 0.121E+02 0.300E+01   -.401E+02 -.108E+02 -.271E+01   -.132E+00 -.128E+01 -.297E+00   -.118E-03 -.121E-03 -.948E-04
   0.316E+02 -.286E+02 0.299E+00   -.304E+02 0.291E+02 -.185E+00   -.114E+01 -.505E+00 -.114E+00   0.706E-04 -.125E-03 -.212E-04
   0.255E+02 -.248E+02 -.803E+00   -.249E+02 0.255E+02 0.797E-03   -.567E+00 -.688E+00 0.802E+00   0.118E-03 -.297E-03 -.325E-03
   0.327E+02 -.285E+02 0.428E+01   -.316E+02 0.289E+02 -.365E+01   -.112E+01 -.404E+00 -.631E+00   0.126E-03 -.192E-03 0.350E-03
   -.309E+02 0.278E+02 -.346E+00   0.297E+02 -.283E+02 0.208E+00   0.123E+01 0.551E+00 0.139E+00   0.126E-03 -.110E-03 -.151E-03
   -.175E+02 0.176E+02 -.158E+02   0.173E+02 -.178E+02 0.140E+02   0.258E+00 0.216E+00 0.173E+01   0.226E-03 -.392E-04 0.180E-03
   -.307E+02 0.295E+02 0.304E+01   0.295E+02 -.300E+02 -.264E+01   0.115E+01 0.515E+00 -.400E+00   0.104E-03 -.470E-04 -.231E-04
   0.786E+00 0.926E+00 -.776E+02   -.869E+00 -.114E+01 0.854E+02   0.842E-01 0.214E+00 -.783E+01   -.104E-04 -.239E-05 -.251E-04
   -.111E+02 -.183E+02 -.346E+02   0.131E+02 0.232E+02 0.379E+02   -.198E+01 -.488E+01 -.337E+01   0.670E-04 0.194E-03 0.932E-04
   -.293E+00 -.304E+00 -.755E+02   0.340E+00 0.354E+00 0.833E+02   -.463E-01 -.500E-01 -.785E+01   -.480E-05 0.219E-05 -.318E-05
   0.795E-02 0.357E+00 -.751E+02   -.758E-02 -.389E+00 0.829E+02   0.134E-03 0.325E-01 -.786E+01   -.571E-05 0.711E-05 -.620E-05
   -.151E+01 -.685E+01 0.553E+02   0.176E+01 0.774E+01 -.623E+02   -.265E+00 -.914E+00 0.700E+01   -.411E-04 -.736E-04 -.277E-03
   -.638E+00 -.247E+00 -.713E+02   0.713E+00 0.309E+00 0.792E+02   -.743E-01 -.606E-01 -.787E+01   -.621E-05 -.274E-05 0.300E-04
   0.196E+02 0.411E+02 -.385E+02   -.223E+02 -.471E+02 0.425E+02   0.266E+01 0.603E+01 -.405E+01   0.212E-04 0.854E-04 -.117E-03
 -----------------------------------------------------------------------------------------------
   -.960E+00 -.204E+01 -.989E+02   -.419E-12 0.313E-12 0.853E-13   0.963E+00 0.203E+01 0.989E+02   0.181E-03 0.174E-02 0.497E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84476      0.68035      0.43229         0.000402      0.001062      0.000435
      2.72892      0.59700      7.40457        -0.004483     -0.000530      0.001653
      2.89726      0.69444     14.24474        -0.000664     -0.000100      0.001635
      1.86859      7.53804      6.39287         0.001433      0.003019      0.000173
      1.99995      7.58062     13.29156        -0.001130      0.001826     -0.001386
      1.87098      7.54842     20.21923        -0.000720      0.000631      0.000667
      7.54723      2.10821      0.43648         0.000756      0.000176      0.000477
      7.61413      2.08453      7.37802         0.004391     -0.000595      0.003345
      7.48766      2.11390     14.26639         0.000579     -0.000751      0.001998
     -2.65880      6.11759      6.37047         0.000918      0.000843     -0.000892
     -2.84858      6.21953     13.26377        -0.001143     -0.001313     -0.002387
     -2.70444      6.13013     20.21323         0.000335      0.000150      0.000050
      3.94355      5.46953      0.43972         0.000511      0.001070      0.000361
      3.96899      5.54901      7.38486         0.003041      0.002265     -0.001685
      3.95498      5.46521     14.28318        -0.000394      0.003531      0.002534
      0.82377      2.87377      6.41477         0.001991      0.001888      0.000529
      0.77634      2.44719     13.08947         0.001891     -0.006465     -0.008267
      0.82359      2.83993     20.20138         0.000594     -0.000702     -0.000747
      1.94147      7.59243      3.89393        -0.000436      0.002219      0.002152
      2.00090      7.56610     10.79959        -0.009873     -0.004072     -0.001416
      1.94490      7.58536     17.72060         0.000181      0.001253      0.002058
      2.90404      0.72184      2.93407         0.000119      0.001769      0.001875
      2.96504      0.74731      9.88643         0.000024      0.001198      0.000325
      2.87882      0.72154     16.75050        -0.001355      0.002286      0.002351
     -2.74913      6.14435      3.87451         0.002336      0.000245      0.000025
     -2.75648      6.13957     10.78001         0.008235     -0.004611     -0.001556
     -2.75010      6.13844     17.71083        -0.000394     -0.000359      0.001325
      7.46698      2.14787      2.93678        -0.000122      0.000359      0.001815
      7.36790      2.22236      9.85661        -0.000849      0.001610      0.001178
      7.48093      2.18027     16.76431        -0.001255      0.000105      0.002150
      0.82682      2.76758      3.90922         0.001049      0.000440      0.002132
      0.85358      2.99020     10.66677         0.004797      0.006833     -0.003108
      0.82576      2.82673     17.69629         0.001196      0.001077      0.000673
      3.95269      5.38308      2.94089         0.001427      0.000708      0.001719
      3.94259      5.43012      9.88783         0.001262      0.007973     -0.002060
      3.94134      5.32834     16.77991         0.000890     -0.003120      0.002387
     -0.84191      4.01910      1.68411        -0.000674     -0.000731      0.000755
     -0.89314      4.07073      8.60033        -0.003968     -0.000024      0.001121
     -0.82325      4.00578     15.45100        -0.000418     -0.002097      0.000357
      5.61935      4.25570      5.13591        -0.000622      0.000098     -0.000250
      5.69278      4.17780     12.04912        -0.003353     -0.001624     -0.001390
      5.62507      4.24185     18.96949        -0.001221     -0.000882      0.000904
      1.70903      5.51833      1.69034         0.002156      0.000306      0.001193
      1.71884      5.55656      8.60738         0.005331      0.001558     -0.001964
      1.71213      5.54675     15.51820         0.002603      0.001149      0.002171
      3.05888      2.72340      5.15429         0.002457     -0.000289      0.001031
      3.06554      2.69192     11.99572         0.006519      0.000486     -0.001339
      3.06342      2.74349     18.94866         0.002114     -0.000130      0.000029
     -0.85910      6.98969      1.68185         0.000473      0.003588      0.000513
     -0.84929      6.98063      8.63724        -0.000126      0.004783     -0.000124
     -0.86568      6.99385     15.51538        -0.001541      0.002985      0.001879
      5.64924      1.28345      5.14888         0.000574      0.004675      0.001415
      5.65806      1.25404     12.03775        -0.001537      0.002809     -0.000438
      5.63939      1.27949     18.95548        -0.000348      0.002619      0.000473
      5.02764      1.02893      1.64322         0.001605      0.002096      0.000172
      4.99403      1.03593      8.47079        -0.000796      0.003996     -0.002326
      5.04003      1.02945     15.50235         0.000433      0.001347      0.000126
     -0.25036      7.24688      5.09845         0.001639      0.002479      0.002296
     -0.14908      7.18928     12.04588        -0.004208      0.002114      0.006199
     -0.24685      7.23886     18.91423         0.000621      0.001241     -0.000106
      6.14962      3.83233      1.63407        -0.000293      0.001043     -0.000055
      6.12011      3.84238      8.45129        -0.001951      0.000732     -0.001769
      6.15224      3.86707     15.46040        -0.000940      0.001065     -0.001384
     -1.36809      4.41189      5.08665         0.000565      0.000388      0.001024
     -1.35040      4.53753     12.11859        -0.000214     -0.004045      0.004944
     -1.36910      4.43144     18.94046        -0.000466      0.000412      0.000643
      3.15219      3.39814      1.64087         0.000485     -0.000198      0.000374
      3.16249      3.44160      8.54225         0.002069      0.002211      0.001448
      3.10213      3.39187     15.41865        -0.001289      0.000374     -0.003293
      1.62243      4.85001      5.10080         0.001280      0.000032      0.000631
      1.60502      4.75346     12.27290         0.000483     -0.002007      0.004554
      1.61552      4.86241     18.94355         0.000092     -0.000389      0.001034
      4.77646      8.26605      1.91269         0.000482      0.000768      0.000800
      4.73264      8.21917      9.09673        -0.010345     -0.020986      0.025479
      4.76678      8.26522     15.85629        -0.000403      0.000046      0.002018
      4.77760      8.25492      5.36714         0.001231      0.001152     -0.002435
      0.08004      0.24200     11.85730        -0.007167     -0.015260     -0.015121
      4.77655      8.26443     19.16323        -0.000001      0.000108      0.000720
      1.19334      2.06485      1.66225        -0.000152      0.001037      0.000254
      1.18417      2.03738      8.56110        -0.001078      0.001020      0.001636
      1.17099      2.02132     15.52016        -0.001351     -0.000213     -0.002831
      3.57573      6.19343      5.10181         0.000123      0.001921     -0.000344
      3.55964      6.12431     12.12132        -0.000844      0.003692      0.001683
      3.57400      6.19039     18.96653        -0.000277      0.000460      0.000228
      2.38493      8.26853      1.66248         0.000386      0.000403      0.000325
      7.10387      0.02306      8.53438        -0.002798      0.001344      0.003506
      7.18765      0.01051     15.54517        -0.000374     -0.000419      0.000181
     -2.38823      8.26567      5.09178         0.000724      0.000653     -0.000004
     -2.16558      8.24470     12.04906        -0.004775     -0.000867      0.001181
     -2.37762      8.26808     18.95984        -0.000086      0.000299      0.000040
      5.96883      6.19478      1.65765         0.000710      0.001022      0.000013
     -3.45520      6.18558      8.51161         0.008896     -0.000677      0.001249
      5.94192      6.22342     15.53675         0.000463      0.000691     -0.000250
      8.35647      2.05200      5.09574         0.000811      0.000756      0.000660
      7.97663      2.27438     12.04721         0.003748     -0.003882      0.001644
      8.35349      2.07021     18.96247         0.000476      0.000425     -0.000067
      0.01217      5.51441      6.83509         0.001484      0.000738      0.001150
      0.00972      5.57964     13.85241        -0.000540      0.000450      0.001745
      0.00206      5.52020     20.69400         0.000274      0.001109      0.000599
      4.75642      2.78262      6.78633        -0.000283      0.003396     -0.000338
      4.74258      2.73380     13.78795        -0.000138      0.000079     -0.000808
      4.77177      2.74865     20.66575         0.000080      0.000627      0.000082
      4.77866      2.75274      3.38198         0.000858      0.001008     -0.000263
      4.75577      2.74643     10.25350         0.000770     -0.000001      0.001173
      4.77526      2.78156     17.25668        -0.000246      0.001134     -0.000491
     -0.00377      5.51273      3.36942         0.000293      0.001526      0.000342
      0.04866      5.44276     10.30229         0.000807      0.001971      0.002791
     -0.00299      5.49314     17.24329        -0.000046     -0.000198      0.000318
      3.67488      0.24766      1.67232         0.000931     -0.003375     -0.001476
      3.65953      0.23286      8.59260        -0.002941     -0.004200      0.001374
      3.68477      0.25520     15.51591        -0.000882     -0.004147     -0.002830
      1.10491      8.02298      5.12763         0.002224     -0.002559      0.000948
      1.18558      8.00283     12.04234        -0.004324     -0.004041      0.003021
      1.10566      8.02090     18.95540         0.000752     -0.002790     -0.000302
      7.50103      3.04882      1.67207         0.003717      0.003053     -0.000422
      7.47616      3.07700      8.56031         0.008931      0.002018      0.001595
      7.49086      3.06804     15.49836         0.003793      0.000051     -0.002958
     -2.71018      5.20821      5.11020         0.003864      0.003021      0.000072
     -2.74212      5.25950     12.05259         0.005968      0.001687      0.002225
     -2.72115      5.21456     18.96192         0.002668      0.002893      0.000584
      3.15456      4.96022      1.67745        -0.002802      0.002618     -0.000047
      3.16692      5.00484      8.59521        -0.004839      0.006545     -0.000125
      3.14168      4.95064     15.50870        -0.003481      0.003097     -0.001899
      1.61367      3.28785      5.14046        -0.003261      0.001967      0.001690
      1.60890      3.21872     11.99905        -0.006969      0.001870     -0.000968
      1.61671      3.29951     18.95125        -0.003566      0.001060     -0.000977
      4.76719      8.22827      6.34460         0.000975      0.000370     -0.000424
      0.40727      1.06863     12.37151        -0.002457     -0.009569     -0.018461
     -4.76954      8.27081     20.14206         0.000240      0.000604     -0.000328
      4.77657      8.26196      2.89093         0.000468      0.000949      0.001106
      0.12912      0.39880     10.86012        -0.010688     -0.025984     -0.017732
     -4.77566      8.27325     16.83587         0.000351      0.000966      0.000845
      4.39557      7.45174      9.60926        -0.003459     -0.015523     -0.024742
 -----------------------------------------------------------------------------------
    total drift:                                0.003535     -0.004509     -0.007064


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69608469 eV

  energy  without entropy=     -941.69608469  energy(sigma->0) =     -941.69608469
 
 d Force = 0.4559841E-03[ 0.433E-03, 0.479E-03]  d Energy = 0.4596377E-03-0.365E-05
 d Force = 0.1181410E+00[ 0.118E+00, 0.118E+00]  d Ewald  = 0.1181409E+00 0.107E-06


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.52318     -4.28178     -0.16891
     -4.28178    -51.37059      0.13504
     -0.16891      0.13504    -49.83742
  FORCES: max atom, RMS     0.034592    0.006765
  FORCE total and by dimension    0.078016    0.025984
  Stress total and by dimension   86.683132   51.370586
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.294E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5906
 eigenvalue spectrum of G is  0.3036  4.8777


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


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

 real space projection operators:
  total allocation   :      61450.50 KBytes
  max/ min on nodes  :       5757.78       4789.28

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.38: real time    9.44


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.1437828E-02  (-0.3006682E-01)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8838432 magnetization 

 Broyden mixing:
  rms(total) = 0.10848E-01    rms(broyden)= 0.10773E-01
  rms(prec ) = 0.11080E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.99941127
  -Hartree energ DENC   =    -17322.49204640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95528573
  PAW double counting   =    101782.30710635  -101778.83629087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.69769085
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69464683 eV

  energy without entropy =     -941.69464683  energy(sigma->0) =     -941.69464683


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




----------------------------------------- Iteration   21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6289875E-03  (-0.7044992E-03)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8839097 magnetization 

 Broyden mixing:
  rms(total) = 0.57069E-02    rms(broyden)= 0.56893E-02
  rms(prec ) = 0.59544E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9618
  0.9618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.99941127
  -Hartree energ DENC   =    -17322.49815815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95540329
  PAW double counting   =    101783.04503748  -101779.57444806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.69209958
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69527582 eV

  energy without entropy =     -941.69527582  energy(sigma->0) =     -941.69527582


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




----------------------------------------- Iteration   21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4906
 total energy-change (2. order) : 0.5173817E-04  (-0.2061257E-04)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8837680 magnetization 

 Broyden mixing:
  rms(total) = 0.35473E-02    rms(broyden)= 0.35450E-02
  rms(prec ) = 0.37084E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6155
  1.0211  2.2099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.99941127
  -Hartree energ DENC   =    -17322.52666909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95691568
  PAW double counting   =    101783.29236633  -101779.82138343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66544277
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69522408 eV

  energy without entropy =     -941.69522408  energy(sigma->0) =     -941.69522408


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




----------------------------------------- Iteration   21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.12

 eigenvalue-minimisations  :  4026
 total energy-change (2. order) : 0.9622905E-05  (-0.1485017E-04)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8835945 magnetization 

 Broyden mixing:
  rms(total) = 0.10369E-02    rms(broyden)= 0.10353E-02
  rms(prec ) = 0.11013E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4128
  2.2551  0.9917  0.9917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.99941127
  -Hartree energ DENC   =    -17322.55207137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95785618
  PAW double counting   =    101783.65063502  -101780.17829658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64232692
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69521445 eV

  energy without entropy =     -941.69521445  energy(sigma->0) =     -941.69521445


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




----------------------------------------- Iteration   21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  4633
 total energy-change (2. order) : 0.3827678E-05  (-0.8987052E-06)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8836041 magnetization 

 Broyden mixing:
  rms(total) = 0.41540E-03    rms(broyden)= 0.41519E-03
  rms(prec ) = 0.44189E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3958
  2.3404  1.1670  1.1670  0.9091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.99941127
  -Hartree energ DENC   =    -17322.54763823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95747062
  PAW double counting   =    101783.64872397  -101780.17611385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64664235
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69521063 eV

  energy without entropy =     -941.69521063  energy(sigma->0) =     -941.69521063


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




----------------------------------------- Iteration   21(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.66: real time    0.66
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.02

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.8883944E-07  (-0.3132743E-06)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8836041 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.99941127
  -Hartree energ DENC   =    -17322.54572692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95727440
  PAW double counting   =    101783.64239300  -101780.16955765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64858257
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69521054 eV

  energy without entropy =     -941.69521054  energy(sigma->0) =     -941.69521054


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




 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 -71.2487       2 -71.6238       3 -71.5855       4 -71.3752       5 -71.8006
       6 -71.2423       7 -71.2388       8 -71.6159       9 -71.6141      10 -71.4085
      11 -71.7572      12 -71.2560      13 -71.2510      14 -71.5192      15 -71.5950
      16 -71.3743      17 -72.0998      18 -71.2424      19 -71.3330      20 -71.8082
      21 -71.3082      22 -71.2333      23 -71.6434      24 -71.4544      25 -71.3430
      26 -71.7279      27 -71.3180      28 -71.2259      29 -71.7024      30 -71.4355
      31 -71.3337      32 -71.7624      33 -71.3238      34 -71.2352      35 -71.7064
      36 -71.4521      37 -71.4646      38 -71.8114      39 -71.7829      40 -71.6079
      41 -72.0513      42 -71.5192      43 -71.4697      44 -71.7549      45 -71.7480
      46 -71.6132      47 -71.9811      48 -71.5167      49 -71.4684      50 -71.8108
      51 -71.7778      52 -71.5862      53 -72.1176      54 -71.5036      55 -71.4441
      56 -71.8582      57 -71.7139      58 -71.5601      59 -72.1326      60 -71.4884
      61 -71.4406      62 -71.8165      63 -71.7000      64 -71.5558      65 -72.0638
      66 -71.4983      67 -71.4494      68 -71.7725      69 -71.7393      70 -71.5719
      71 -72.0616      72 -71.4937      73 -70.9212      74 -71.4970      75 -71.0931
      76 -71.0777      77 -73.4919      78 -70.9748      79 -44.3440      80 -44.9040
      81 -44.6903      82 -44.4495      83 -45.2649      84 -44.3773      85 -44.3160
      86 -44.7397      87 -44.5275      88 -44.4598      89 -44.9508      90 -44.3798
      91 -44.3179      92 -44.8092      93 -44.5364      94 -44.4449      95 -45.0844
      96 -44.3692      97 -44.8635      98 -44.9159      99 -44.6444     100 -44.7161
     101 -45.0357     102 -44.5676     103 -44.7082     104 -45.0855     105 -44.8070
     106 -44.6128     107 -45.0429     108 -44.7285     109 -86.2832     110 -86.6635
     111 -86.5588     112 -86.3970     113 -86.8853     114 -86.3220     115 -86.2794
     116 -86.6613     117 -86.5645     118 -86.4127     119 -86.8239     120 -86.3323
     121 -86.2863     122 -86.6325     123 -86.5661     124 -86.4110     125 -86.9151
     126 -86.3310     127 -35.8290     128 -36.6364     129 -35.6922     130 -35.6500
     131 -36.5793     132 -35.7224     133 -36.2897
 
 
 
 E-fermi :   2.2583     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3791      2.00000
      2     -36.2290      2.00000
      3     -36.1960      2.00000
      4     -36.1578      2.00000
      5     -36.1511      2.00000
      6     -36.0910      2.00000
      7     -36.0483      2.00000
      8     -36.0179      2.00000
      9     -35.9716      2.00000
     10     -35.9330      2.00000
     11     -35.9169      2.00000
     12     -35.8672      2.00000
     13     -35.8485      2.00000
     14     -35.8467      2.00000
     15     -35.8159      2.00000
     16     -35.8100      2.00000
     17     -35.7581      2.00000
     18     -35.7298      2.00000
     19     -35.6869      2.00000
     20     -35.6626      2.00000
     21     -35.6540      2.00000
     22     -35.5837      2.00000
     23     -35.5737      2.00000
     24     -35.5689      2.00000
     25     -35.5047      2.00000
     26     -35.5016      2.00000
     27     -35.4939      2.00000
     28     -35.4668      2.00000
     29     -35.4433      2.00000
     30     -35.4404      2.00000
     31     -18.6312      2.00000
     32     -18.5849      2.00000
     33     -18.5491      2.00000
     34     -18.4005      2.00000
     35     -18.3570      2.00000
     36     -18.3019      2.00000
     37     -18.2749      2.00000
     38     -18.2515      2.00000
     39     -18.2370      2.00000
     40     -18.1915      2.00000
     41     -18.1312      2.00000
     42     -18.0814      2.00000
     43     -18.0707      2.00000
     44     -18.0686      2.00000
     45     -18.0129      2.00000
     46     -18.0058      2.00000
     47     -17.9790      2.00000
     48     -17.8973      2.00000
     49     -17.8947      2.00000
     50     -17.6745      2.00000
     51     -17.5702      2.00000
     52     -17.5208      2.00000
     53     -17.5175      2.00000
     54     -17.4733      2.00000
     55     -17.4333      2.00000
     56     -17.4157      2.00000
     57     -17.3930      2.00000
     58     -17.3568      2.00000
     59     -17.3420      2.00000
     60     -17.3206      2.00000
     61     -17.3004      2.00000
     62     -17.2890      2.00000
     63     -17.2845      2.00000
     64     -17.2606      2.00000
     65     -17.2408      2.00000
     66     -17.2289      2.00000
     67     -17.1966      2.00000
     68     -17.1781      2.00000
     69     -17.1694      2.00000
     70     -17.1587      2.00000
     71     -17.1525      2.00000
     72     -17.1420      2.00000
     73     -17.1328      2.00000
     74     -17.1301      2.00000
     75     -17.1072      2.00000
     76     -17.0976      2.00000
     77     -17.0885      2.00000
     78     -17.0748      2.00000
     79     -17.0590      2.00000
     80     -17.0548      2.00000
     81     -17.0504      2.00000
     82     -17.0343      2.00000
     83     -17.0224      2.00000
     84     -17.0061      2.00000
     85     -17.0003      2.00000
     86     -16.9876      2.00000
     87     -16.9815      2.00000
     88     -16.9708      2.00000
     89     -16.9625      2.00000
     90     -16.9593      2.00000
     91     -16.9524      2.00000
     92     -16.9469      2.00000
     93     -16.9410      2.00000
     94     -16.9241      2.00000
     95     -16.9063      2.00000
     96     -16.9000      2.00000
     97     -16.8813      2.00000
     98     -16.8752      2.00000
     99     -16.8700      2.00000
    100     -16.8578      2.00000
    101     -16.8423      2.00000
    102     -16.8399      2.00000
    103     -16.8266      2.00000
    104     -16.8243      2.00000
    105     -16.8157      2.00000
    106     -16.8071      2.00000
    107     -16.7966      2.00000
    108     -16.7848      2.00000
    109     -16.7785      2.00000
    110     -16.7577      2.00000
    111     -16.7492      2.00000
    112     -16.7381      2.00000
    113     -16.7143      2.00000
    114     -16.7114      2.00000
    115     -16.7086      2.00000
    116     -16.7050      2.00000
    117     -16.6906      2.00000
    118     -16.6885      2.00000
    119     -16.6735      2.00000
    120     -16.6615      2.00000
    121     -16.6467      2.00000
    122     -16.6339      2.00000
    123     -16.6089      2.00000
    124     -16.6056      2.00000
    125     -16.6017      2.00000
    126     -16.5872      2.00000
    127     -16.5764      2.00000
    128     -16.5733      2.00000
    129     -16.5545      2.00000
    130     -16.5530      2.00000
    131     -16.5403      2.00000
    132     -16.4964      2.00000
    133     -16.4948      2.00000
    134     -16.4654      2.00000
    135     -16.4308      2.00000
    136     -16.4300      2.00000
    137     -16.4113      2.00000
    138     -16.3628      2.00000
    139     -16.3551      2.00000
    140     -15.7581      2.00000
    141     -15.6925      2.00000
    142     -15.6802      2.00000
    143     -15.6519      2.00000
    144     -15.5637      2.00000
    145     -15.5130      2.00000
    146     -15.4662      2.00000
    147     -15.4626      2.00000
    148     -15.4460      2.00000
    149     -15.4352      2.00000
    150     -15.4033      2.00000
    151     -15.3803      2.00000
    152     -15.3539      2.00000
    153     -15.3481      2.00000
    154     -15.3441      2.00000
    155     -15.3298      2.00000
    156     -15.3259      2.00000
    157     -15.2914      2.00000
    158     -15.2657      2.00000
    159     -15.2628      2.00000
    160     -15.2324      2.00000
    161     -15.2065      2.00000
    162     -15.1930      2.00000
    163     -15.1876      2.00000
    164     -15.1815      2.00000
    165     -15.1800      2.00000
    166     -15.1657      2.00000
    167     -15.1464      2.00000
    168     -15.1353      2.00000
    169     -15.1284      2.00000
    170     -15.1210      2.00000
    171     -15.1019      2.00000
    172     -15.0982      2.00000
    173     -15.0749      2.00000
    174     -15.0701      2.00000
    175     -15.0690      2.00000
    176     -15.0162      2.00000
    177     -15.0023      2.00000
    178     -15.0007      2.00000
    179     -14.9796      2.00000
    180     -14.9723      2.00000
    181     -14.9696      2.00000
    182     -14.9414      2.00000
    183     -14.9385      2.00000
    184     -14.9339      2.00000
    185     -14.9300      2.00000
    186     -14.9030      2.00000
    187     -14.8755      2.00000
    188     -14.8701      2.00000
    189     -14.8418      2.00000
    190     -14.8385      2.00000
    191     -14.8365      2.00000
    192     -14.7743      2.00000
    193     -14.7699      2.00000
    194     -14.7555      2.00000
    195     -14.6605      2.00000
    196     -14.6326      2.00000
    197     -14.5382      2.00000
    198     -14.4692      2.00000
    199      -6.2448      2.00000
    200      -5.4938      2.00000
    201      -5.2207      2.00000
    202      -5.1761      2.00000
    203      -5.1754      2.00000
    204      -5.1076      2.00000
    205      -5.0087      2.00000
    206      -4.9883      2.00000
    207      -4.9545      2.00000
    208      -4.9111      2.00000
    209      -4.9026      2.00000
    210      -4.8254      2.00000
    211      -4.7701      2.00000
    212      -4.7577      2.00000
    213      -4.6790      2.00000
    214      -4.6719      2.00000
    215      -4.6559      2.00000
    216      -4.6025      2.00000
    217      -4.6008      2.00000
    218      -3.3756      2.00000
    219      -3.3198      2.00000
    220      -3.3031      2.00000
    221      -3.2138      2.00000
    222      -3.1557      2.00000
    223      -3.0995      2.00000
    224      -3.0821      2.00000
    225      -3.0636      2.00000
    226      -3.0544      2.00000
    227      -2.9809      2.00000
    228      -2.9654      2.00000
    229      -2.9628      2.00000
    230      -2.9307      2.00000
    231      -2.9171      2.00000
    232      -2.9066      2.00000
    233      -2.8716      2.00000
    234      -2.8579      2.00000
    235      -2.8538      2.00000
    236      -2.8316      2.00000
    237      -2.8182      2.00000
    238      -2.7984      2.00000
    239      -2.7855      2.00000
    240      -2.7729      2.00000
    241      -2.7636      2.00000
    242      -2.7468      2.00000
    243      -2.7291      2.00000
    244      -2.7083      2.00000
    245      -2.6770      2.00000
    246      -2.6620      2.00000
    247      -2.6419      2.00000
    248      -2.6397      2.00000
    249      -2.6287      2.00000
    250      -2.6115      2.00000
    251      -2.6030      2.00000
    252      -2.5887      2.00000
    253      -2.5497      2.00000
    254      -2.5349      2.00000
    255      -2.5211      2.00000
    256      -2.5121      2.00000
    257      -2.4971      2.00000
    258      -2.4807      2.00000
    259      -2.4605      2.00000
    260      -2.4544      2.00000
    261      -2.3966      2.00000
    262      -2.3848      2.00000
    263      -2.3789      2.00000
    264      -2.3573      2.00000
    265      -2.3527      2.00000
    266      -2.3376      2.00000
    267      -2.3080      2.00000
    268      -2.2958      2.00000
    269      -2.2888      2.00000
    270      -2.2071      2.00000
    271      -2.2030      2.00000
    272      -2.1982      2.00000
    273      -2.1781      2.00000
    274      -2.1742      2.00000
    275      -2.1683      2.00000
    276      -1.9476      2.00000
    277      -1.6414      2.00000
    278      -1.3347      2.00000
    279      -1.2905      2.00000
    280      -1.2513      2.00000
    281      -1.0788      2.00000
    282      -1.0658      2.00000
    283      -1.0150      2.00000
    284      -0.9711      2.00000
    285      -0.9213      2.00000
    286      -0.9121      2.00000
    287      -0.8816      2.00000
    288      -0.8658      2.00000
    289      -0.8496      2.00000
    290      -0.8260      2.00000
    291      -0.7579      2.00000
    292      -0.7532      2.00000
    293      -0.7179      2.00000
    294      -0.7131      2.00000
    295      -0.6837      2.00000
    296      -0.6541      2.00000
    297      -0.6400      2.00000
    298      -0.6249      2.00000
    299      -0.6079      2.00000
    300      -0.5896      2.00000
    301      -0.5757      2.00000
    302      -0.5633      2.00000
    303      -0.5539      2.00000
    304      -0.5365      2.00000
    305      -0.5183      2.00000
    306      -0.4989      2.00000
    307      -0.4510      2.00000
    308      -0.4365      2.00000
    309      -0.4143      2.00000
    310      -0.4104      2.00000
    311      -0.4045      2.00000
    312      -0.3920      2.00000
    313      -0.3855      2.00000
    314      -0.3785      2.00000
    315      -0.3706      2.00000
    316      -0.3564      2.00000
    317      -0.3171      2.00000
    318      -0.3097      2.00000
    319      -0.2938      2.00000
    320      -0.2845      2.00000
    321      -0.2651      2.00000
    322      -0.2584      2.00000
    323      -0.2331      2.00000
    324      -0.2291      2.00000
    325      -0.1920      2.00000
    326      -0.1837      2.00000
    327      -0.1342      2.00000
    328      -0.1299      2.00000
    329      -0.1199      2.00000
    330      -0.1132      2.00000
    331      -0.1021      2.00000
    332      -0.0974      2.00000
    333      -0.0781      2.00000
    334      -0.0676      2.00000
    335      -0.0361      2.00000
    336      -0.0084      2.00000
    337      -0.0013      2.00000
    338       0.0177      2.00000
    339       0.0643      2.00000
    340       0.0751      2.00000
    341       0.0973      2.00000
    342       0.1452      2.00000
    343       0.1508      2.00000
    344       0.1568      2.00000
    345       0.1752      2.00000
    346       0.2077      2.00000
    347       0.2209      2.00000
    348       0.2263      2.00000
    349       0.2602      2.00000
    350       0.2651      2.00000
    351       0.2699      2.00000
    352       0.2760      2.00000
    353       0.2837      2.00000
    354       0.3079      2.00000
    355       0.3611      2.00000
    356       0.3672      2.00000
    357       0.3782      2.00000
    358       0.3899      2.00000
    359       0.4002      2.00000
    360       0.4311      2.00000
    361       0.4378      2.00000
    362       0.4438      2.00000
    363       0.5074      2.00000
    364       0.5111      2.00000
    365       0.5573      2.00000
    366       0.6349      2.00000
    367       0.6376      2.00000
    368       0.7394      2.00000
    369       0.7673      2.00000
    370       0.7951      2.00000
    371       0.8737      2.00000
    372       0.8958      2.00000
    373       0.9195      2.00000
    374       0.9778      2.00000
    375       0.9923      2.00000
    376       1.0030      2.00000
    377       1.0212      2.00000
    378       1.0304      2.00000
    379       1.0595      2.00000
    380       1.0635      2.00000
    381       1.0892      2.00000
    382       1.1055      2.00000
    383       1.1306      2.00000
    384       1.1538      2.00000
    385       1.1655      2.00000
    386       1.1718      2.00000
    387       1.1921      2.00000
    388       1.1997      2.00000
    389       1.2119      2.00000
    390       1.2302      2.00000
    391       1.2532      2.00000
    392       1.2731      2.00000
    393       1.2830      2.00000
    394       1.2961      2.00000
    395       1.3088      2.00000
    396       1.3170      2.00000
    397       1.3380      2.00000
    398       1.3592      2.00000
    399       1.3983      2.00000
    400       1.4171      2.00000
    401       1.4268      2.00000
    402       1.4432      2.00000
    403       1.4481      2.00000
    404       1.4672      2.00000
    405       1.4727      2.00000
    406       1.4758      2.00000
    407       1.4976      2.00000
    408       1.5117      2.00000
    409       1.5227      2.00000
    410       1.5592      2.00000
    411       1.5672      2.00000
    412       1.5746      2.00000
    413       1.6003      2.00000
    414       1.6100      2.00000
    415       1.6298      2.00000
    416       1.6407      2.00000
    417       1.6580      2.00000
    418       1.6876      2.00000
    419       1.7038      2.00000
    420       1.7260      2.00000
    421       1.7306      2.00000
    422       1.7611      2.00000
    423       1.7657      2.00000
    424       1.8212      2.00000
    425       1.8276      2.00000
    426       1.8483      2.00000
    427       1.9003      2.00000
    428       1.9011      2.00000
    429       1.9234      2.00000
    430       1.9764      2.00000
    431       1.9818      2.00000
    432       1.9956      2.00000
    433       7.0176      0.00000
    434       7.6781      0.00000
    435       7.7314      0.00000
    436       8.1140      0.00000
    437       8.1598      0.00000
    438       8.2578      0.00000
    439       8.3636      0.00000
    440       8.4184      0.00000
    441       8.4427      0.00000
    442       8.4881      0.00000
    443       8.5132      0.00000
    444       8.5345      0.00000
    445       8.5692      0.00000
    446       8.5892      0.00000
    447       8.6073      0.00000
    448       8.6342      0.00000
    449       8.7002      0.00000
    450       8.7036      0.00000
    451       8.7360      0.00000
    452       8.7530      0.00000
    453       8.7692      0.00000
    454       8.7979      0.00000
    455       8.8358      0.00000
    456       8.8501      0.00000
    457       8.8795      0.00000
    458       8.8914      0.00000
    459       8.9154      0.00000
    460       8.9286      0.00000
    461       8.9335      0.00000
    462       8.9384      0.00000
    463       8.9636      0.00000
    464       8.9722      0.00000
    465       8.9876      0.00000
    466       8.9952      0.00000
    467       9.0310      0.00000
    468       9.0526      0.00000
    469       9.0759      0.00000
    470       9.1069      0.00000
    471       9.1338      0.00000
    472       9.1799      0.00000
    473       9.1901      0.00000
    474       9.2107      0.00000
    475       9.2188      0.00000
    476       9.2322      0.00000
    477       9.2342      0.00000
    478       9.2620      0.00000
    479       9.2684      0.00000
    480       9.2920      0.00000
    481       9.2975      0.00000
    482       9.3013      0.00000
    483       9.3134      0.00000
    484       9.3268      0.00000
    485       9.3552      0.00000
    486       9.3840      0.00000
    487       9.3921      0.00000
    488       9.4134      0.00000
    489       9.4338      0.00000
    490       9.4436      0.00000
    491       9.4625      0.00000
    492       9.4679      0.00000
    493       9.4802      0.00000
    494       9.4873      0.00000
    495       9.5049      0.00000
    496       9.5180      0.00000
    497       9.5266      0.00000
    498       9.5529      0.00000
    499       9.5616      0.00000
    500       9.5921      0.00000
    501       9.6095      0.00000
    502       9.6176      0.00000
    503       9.6268      0.00000
    504       9.6414      0.00000
    505       9.6526      0.00000
    506       9.6656      0.00000
    507       9.6776      0.00000
    508       9.6826      0.00000
    509       9.6868      0.00000
    510       9.7142      0.00000
    511       9.7242      0.00000
    512       9.7343      0.00000
    513       9.7591      0.00000
    514       9.7635      0.00000
    515       9.7817      0.00000
    516       9.7976      0.00000
    517       9.8066      0.00000
    518       9.8121      0.00000
    519       9.8276      0.00000
    520       9.8458      0.00000
    521       9.8552      0.00000
    522       9.8736      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3791      2.00000
      2     -36.2290      2.00000
      3     -36.1960      2.00000
      4     -36.1578      2.00000
      5     -36.1511      2.00000
      6     -36.0910      2.00000
      7     -36.0483      2.00000
      8     -36.0179      2.00000
      9     -35.9716      2.00000
     10     -35.9330      2.00000
     11     -35.9169      2.00000
     12     -35.8672      2.00000
     13     -35.8485      2.00000
     14     -35.8467      2.00000
     15     -35.8159      2.00000
     16     -35.8100      2.00000
     17     -35.7581      2.00000
     18     -35.7299      2.00000
     19     -35.6869      2.00000
     20     -35.6626      2.00000
     21     -35.6540      2.00000
     22     -35.5837      2.00000
     23     -35.5737      2.00000
     24     -35.5689      2.00000
     25     -35.5047      2.00000
     26     -35.5016      2.00000
     27     -35.4939      2.00000
     28     -35.4668      2.00000
     29     -35.4433      2.00000
     30     -35.4404      2.00000
     31     -18.6621      2.00000
     32     -18.6106      2.00000
     33     -18.5065      2.00000
     34     -18.4263      2.00000
     35     -18.3450      2.00000
     36     -18.3294      2.00000
     37     -18.2671      2.00000
     38     -18.2473      2.00000
     39     -18.2064      2.00000
     40     -18.1567      2.00000
     41     -18.1245      2.00000
     42     -18.0858      2.00000
     43     -18.0827      2.00000
     44     -18.0509      2.00000
     45     -18.0248      2.00000
     46     -18.0094      2.00000
     47     -17.9759      2.00000
     48     -17.9195      2.00000
     49     -17.8650      2.00000
     50     -17.6341      2.00000
     51     -17.6022      2.00000
     52     -17.5085      2.00000
     53     -17.4955      2.00000
     54     -17.4687      2.00000
     55     -17.4498      2.00000
     56     -17.4345      2.00000
     57     -17.3834      2.00000
     58     -17.3612      2.00000
     59     -17.3334      2.00000
     60     -17.3167      2.00000
     61     -17.3050      2.00000
     62     -17.2806      2.00000
     63     -17.2677      2.00000
     64     -17.2565      2.00000
     65     -17.2293      2.00000
     66     -17.2211      2.00000
     67     -17.2044      2.00000
     68     -17.2017      2.00000
     69     -17.1799      2.00000
     70     -17.1642      2.00000
     71     -17.1545      2.00000
     72     -17.1408      2.00000
     73     -17.1346      2.00000
     74     -17.1279      2.00000
     75     -17.1154      2.00000
     76     -17.1092      2.00000
     77     -17.0980      2.00000
     78     -17.0775      2.00000
     79     -17.0674      2.00000
     80     -17.0600      2.00000
     81     -17.0544      2.00000
     82     -17.0313      2.00000
     83     -17.0254      2.00000
     84     -17.0198      2.00000
     85     -17.0045      2.00000
     86     -16.9896      2.00000
     87     -16.9819      2.00000
     88     -16.9767      2.00000
     89     -16.9668      2.00000
     90     -16.9622      2.00000
     91     -16.9521      2.00000
     92     -16.9419      2.00000
     93     -16.9373      2.00000
     94     -16.9258      2.00000
     95     -16.9100      2.00000
     96     -16.8997      2.00000
     97     -16.8884      2.00000
     98     -16.8758      2.00000
     99     -16.8591      2.00000
    100     -16.8446      2.00000
    101     -16.8411      2.00000
    102     -16.8360      2.00000
    103     -16.8318      2.00000
    104     -16.8221      2.00000
    105     -16.8201      2.00000
    106     -16.8078      2.00000
    107     -16.7958      2.00000
    108     -16.7765      2.00000
    109     -16.7696      2.00000
    110     -16.7632      2.00000
    111     -16.7496      2.00000
    112     -16.7399      2.00000
    113     -16.7316      2.00000
    114     -16.7226      2.00000
    115     -16.7155      2.00000
    116     -16.7119      2.00000
    117     -16.7019      2.00000
    118     -16.6799      2.00000
    119     -16.6667      2.00000
    120     -16.6538      2.00000
    121     -16.6319      2.00000
    122     -16.6262      2.00000
    123     -16.6087      2.00000
    124     -16.6034      2.00000
    125     -16.6000      2.00000
    126     -16.5862      2.00000
    127     -16.5833      2.00000
    128     -16.5705      2.00000
    129     -16.5586      2.00000
    130     -16.5507      2.00000
    131     -16.5380      2.00000
    132     -16.5104      2.00000
    133     -16.4849      2.00000
    134     -16.4691      2.00000
    135     -16.4428      2.00000
    136     -16.4150      2.00000
    137     -16.3975      2.00000
    138     -16.3768      2.00000
    139     -16.3570      2.00000
    140     -15.7515      2.00000
    141     -15.7077      2.00000
    142     -15.6846      2.00000
    143     -15.6101      2.00000
    144     -15.5524      2.00000
    145     -15.5117      2.00000
    146     -15.4934      2.00000
    147     -15.4815      2.00000
    148     -15.4472      2.00000
    149     -15.4152      2.00000
    150     -15.4077      2.00000
    151     -15.3808      2.00000
    152     -15.3728      2.00000
    153     -15.3601      2.00000
    154     -15.3387      2.00000
    155     -15.3241      2.00000
    156     -15.3107      2.00000
    157     -15.2915      2.00000
    158     -15.2673      2.00000
    159     -15.2550      2.00000
    160     -15.2324      2.00000
    161     -15.2218      2.00000
    162     -15.2089      2.00000
    163     -15.1977      2.00000
    164     -15.1904      2.00000
    165     -15.1795      2.00000
    166     -15.1547      2.00000
    167     -15.1526      2.00000
    168     -15.1451      2.00000
    169     -15.1281      2.00000
    170     -15.1194      2.00000
    171     -15.0943      2.00000
    172     -15.0800      2.00000
    173     -15.0680      2.00000
    174     -15.0622      2.00000
    175     -15.0578      2.00000
    176     -15.0489      2.00000
    177     -15.0230      2.00000
    178     -15.0126      2.00000
    179     -15.0050      2.00000
    180     -14.9787      2.00000
    181     -14.9618      2.00000
    182     -14.9532      2.00000
    183     -14.9377      2.00000
    184     -14.9245      2.00000
    185     -14.9011      2.00000
    186     -14.8964      2.00000
    187     -14.8763      2.00000
    188     -14.8638      2.00000
    189     -14.8439      2.00000
    190     -14.8374      2.00000
    191     -14.8034      2.00000
    192     -14.7833      2.00000
    193     -14.7674      2.00000
    194     -14.7456      2.00000
    195     -14.6464      2.00000
    196     -14.6224      2.00000
    197     -14.5273      2.00000
    198     -14.4733      2.00000
    199      -6.2539      2.00000
    200      -5.3840      2.00000
    201      -5.2851      2.00000
    202      -5.2007      2.00000
    203      -5.1222      2.00000
    204      -5.0521      2.00000
    205      -5.0235      2.00000
    206      -4.9922      2.00000
    207      -4.9521      2.00000
    208      -4.9195      2.00000
    209      -4.9032      2.00000
    210      -4.8199      2.00000
    211      -4.8016      2.00000
    212      -4.7759      2.00000
    213      -4.7132      2.00000
    214      -4.6850      2.00000
    215      -4.6671      2.00000
    216      -4.6133      2.00000
    217      -4.5463      2.00000
    218      -3.5852      2.00000
    219      -3.4232      2.00000
    220      -3.3465      2.00000
    221      -3.2666      2.00000
    222      -3.1560      2.00000
    223      -3.1403      2.00000
    224      -3.1216      2.00000
    225      -3.1080      2.00000
    226      -3.0773      2.00000
    227      -3.0328      2.00000
    228      -3.0102      2.00000
    229      -2.9773      2.00000
    230      -2.9737      2.00000
    231      -2.9515      2.00000
    232      -2.9247      2.00000
    233      -2.9093      2.00000
    234      -2.8767      2.00000
    235      -2.8445      2.00000
    236      -2.8382      2.00000
    237      -2.8113      2.00000
    238      -2.7945      2.00000
    239      -2.7667      2.00000
    240      -2.7583      2.00000
    241      -2.7467      2.00000
    242      -2.7404      2.00000
    243      -2.7188      2.00000
    244      -2.7065      2.00000
    245      -2.6802      2.00000
    246      -2.6734      2.00000
    247      -2.6500      2.00000
    248      -2.6219      2.00000
    249      -2.6079      2.00000
    250      -2.6026      2.00000
    251      -2.5821      2.00000
    252      -2.5635      2.00000
    253      -2.5430      2.00000
    254      -2.5280      2.00000
    255      -2.5133      2.00000
    256      -2.5110      2.00000
    257      -2.4964      2.00000
    258      -2.4544      2.00000
    259      -2.4496      2.00000
    260      -2.4041      2.00000
    261      -2.3906      2.00000
    262      -2.3823      2.00000
    263      -2.3628      2.00000
    264      -2.3376      2.00000
    265      -2.3278      2.00000
    266      -2.2895      2.00000
    267      -2.2673      2.00000
    268      -2.2392      2.00000
    269      -2.2254      2.00000
    270      -2.2204      2.00000
    271      -2.1796      2.00000
    272      -2.1463      2.00000
    273      -2.1263      2.00000
    274      -2.0970      2.00000
    275      -2.0644      2.00000
    276      -1.9476      2.00000
    277      -1.6351      2.00000
    278      -1.3383      2.00000
    279      -1.2001      2.00000
    280      -1.0820      2.00000
    281      -1.0774      2.00000
    282      -1.0119      2.00000
    283      -0.9773      2.00000
    284      -0.9544      2.00000
    285      -0.9242      2.00000
    286      -0.8683      2.00000
    287      -0.8256      2.00000
    288      -0.8149      2.00000
    289      -0.8096      2.00000
    290      -0.7744      2.00000
    291      -0.7700      2.00000
    292      -0.7413      2.00000
    293      -0.7182      2.00000
    294      -0.7140      2.00000
    295      -0.6768      2.00000
    296      -0.6679      2.00000
    297      -0.6582      2.00000
    298      -0.6358      2.00000
    299      -0.6172      2.00000
    300      -0.6046      2.00000
    301      -0.5912      2.00000
    302      -0.5713      2.00000
    303      -0.5533      2.00000
    304      -0.5334      2.00000
    305      -0.5168      2.00000
    306      -0.4879      2.00000
    307      -0.4798      2.00000
    308      -0.4547      2.00000
    309      -0.4468      2.00000
    310      -0.4252      2.00000
    311      -0.3929      2.00000
    312      -0.3926      2.00000
    313      -0.3702      2.00000
    314      -0.3662      2.00000
    315      -0.3555      2.00000
    316      -0.3269      2.00000
    317      -0.3181      2.00000
    318      -0.3128      2.00000
    319      -0.3022      2.00000
    320      -0.2930      2.00000
    321      -0.2636      2.00000
    322      -0.2403      2.00000
    323      -0.2354      2.00000
    324      -0.2279      2.00000
    325      -0.2177      2.00000
    326      -0.2064      2.00000
    327      -0.1805      2.00000
    328      -0.1603      2.00000
    329      -0.1553      2.00000
    330      -0.1323      2.00000
    331      -0.1261      2.00000
    332      -0.1105      2.00000
    333      -0.0761      2.00000
    334      -0.0621      2.00000
    335      -0.0521      2.00000
    336      -0.0153      2.00000
    337       0.0003      2.00000
    338       0.0083      2.00000
    339       0.0347      2.00000
    340       0.0389      2.00000
    341       0.0538      2.00000
    342       0.0815      2.00000
    343       0.0891      2.00000
    344       0.1155      2.00000
    345       0.1510      2.00000
    346       0.1587      2.00000
    347       0.1953      2.00000
    348       0.2090      2.00000
    349       0.2151      2.00000
    350       0.2316      2.00000
    351       0.2479      2.00000
    352       0.2764      2.00000
    353       0.2934      2.00000
    354       0.3231      2.00000
    355       0.3288      2.00000
    356       0.3710      2.00000
    357       0.4056      2.00000
    358       0.4140      2.00000
    359       0.4467      2.00000
    360       0.4626      2.00000
    361       0.4773      2.00000
    362       0.5159      2.00000
    363       0.5369      2.00000
    364       0.5684      2.00000
    365       0.6254      2.00000
    366       0.6713      2.00000
    367       0.6912      2.00000
    368       0.7054      2.00000
    369       0.7098      2.00000
    370       0.7443      2.00000
    371       0.8245      2.00000
    372       0.8802      2.00000
    373       0.9149      2.00000
    374       0.9507      2.00000
    375       0.9776      2.00000
    376       0.9873      2.00000
    377       1.0454      2.00000
    378       1.0605      2.00000
    379       1.0737      2.00000
    380       1.0884      2.00000
    381       1.1064      2.00000
    382       1.1205      2.00000
    383       1.1329      2.00000
    384       1.1653      2.00000
    385       1.1958      2.00000
    386       1.2110      2.00000
    387       1.2202      2.00000
    388       1.2380      2.00000
    389       1.2447      2.00000
    390       1.2606      2.00000
    391       1.2683      2.00000
    392       1.2802      2.00000
    393       1.2954      2.00000
    394       1.3135      2.00000
    395       1.3221      2.00000
    396       1.3288      2.00000
    397       1.3502      2.00000
    398       1.3693      2.00000
    399       1.3949      2.00000
    400       1.4027      2.00000
    401       1.4063      2.00000
    402       1.4244      2.00000
    403       1.4445      2.00000
    404       1.4517      2.00000
    405       1.4604      2.00000
    406       1.4643      2.00000
    407       1.4854      2.00000
    408       1.4999      2.00000
    409       1.5086      2.00000
    410       1.5148      2.00000
    411       1.5582      2.00000
    412       1.5611      2.00000
    413       1.5842      2.00000
    414       1.5883      2.00000
    415       1.6018      2.00000
    416       1.6140      2.00000
    417       1.6265      2.00000
    418       1.6469      2.00000
    419       1.6779      2.00000
    420       1.7109      2.00000
    421       1.7215      2.00000
    422       1.7394      2.00000
    423       1.7483      2.00000
    424       1.7623      2.00000
    425       1.7723      2.00000
    426       1.7989      2.00000
    427       1.8289      2.00000
    428       1.8805      2.00000
    429       1.9230      2.00000
    430       1.9370      2.00000
    431       1.9928      2.00000
    432       2.0302      2.00000
    433       7.5986      0.00000
    434       7.9545      0.00000
    435       8.0520      0.00000
    436       8.1023      0.00000
    437       8.1790      0.00000
    438       8.2070      0.00000
    439       8.2850      0.00000
    440       8.3924      0.00000
    441       8.3962      0.00000
    442       8.4508      0.00000
    443       8.4774      0.00000
    444       8.4998      0.00000
    445       8.5515      0.00000
    446       8.6004      0.00000
    447       8.6105      0.00000
    448       8.6417      0.00000
    449       8.6525      0.00000
    450       8.6738      0.00000
    451       8.6942      0.00000
    452       8.7492      0.00000
    453       8.7729      0.00000
    454       8.8053      0.00000
    455       8.8093      0.00000
    456       8.8197      0.00000
    457       8.8481      0.00000
    458       8.8699      0.00000
    459       8.8902      0.00000
    460       8.9119      0.00000
    461       8.9227      0.00000
    462       8.9682      0.00000
    463       8.9878      0.00000
    464       8.9980      0.00000
    465       9.0183      0.00000
    466       9.0525      0.00000
    467       9.0789      0.00000
    468       9.0905      0.00000
    469       9.1116      0.00000
    470       9.1224      0.00000
    471       9.1503      0.00000
    472       9.1575      0.00000
    473       9.1644      0.00000
    474       9.1718      0.00000
    475       9.2024      0.00000
    476       9.2141      0.00000
    477       9.2425      0.00000
    478       9.2504      0.00000
    479       9.2599      0.00000
    480       9.2840      0.00000
    481       9.2888      0.00000
    482       9.2955      0.00000
    483       9.3058      0.00000
    484       9.3282      0.00000
    485       9.3488      0.00000
    486       9.3588      0.00000
    487       9.3678      0.00000
    488       9.3848      0.00000
    489       9.3950      0.00000
    490       9.4103      0.00000
    491       9.4296      0.00000
    492       9.4383      0.00000
    493       9.4523      0.00000
    494       9.4702      0.00000
    495       9.4972      0.00000
    496       9.5051      0.00000
    497       9.5227      0.00000
    498       9.5378      0.00000
    499       9.5402      0.00000
    500       9.5666      0.00000
    501       9.5773      0.00000
    502       9.5837      0.00000
    503       9.5940      0.00000
    504       9.5978      0.00000
    505       9.6195      0.00000
    506       9.6310      0.00000
    507       9.6492      0.00000
    508       9.6582      0.00000
    509       9.6724      0.00000
    510       9.6773      0.00000
    511       9.6867      0.00000
    512       9.7037      0.00000
    513       9.7096      0.00000
    514       9.7304      0.00000
    515       9.7558      0.00000
    516       9.7625      0.00000
    517       9.7933      0.00000
    518       9.8094      0.00000
    519       9.8239      0.00000
    520       9.8331      0.00000
    521       9.8518      0.00000
    522       9.8690      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3791      2.00000
      2     -36.2290      2.00000
      3     -36.1960      2.00000
      4     -36.1578      2.00000
      5     -36.1511      2.00000
      6     -36.0910      2.00000
      7     -36.0483      2.00000
      8     -36.0179      2.00000
      9     -35.9716      2.00000
     10     -35.9330      2.00000
     11     -35.9169      2.00000
     12     -35.8672      2.00000
     13     -35.8485      2.00000
     14     -35.8467      2.00000
     15     -35.8159      2.00000
     16     -35.8100      2.00000
     17     -35.7581      2.00000
     18     -35.7299      2.00000
     19     -35.6869      2.00000
     20     -35.6626      2.00000
     21     -35.6540      2.00000
     22     -35.5837      2.00000
     23     -35.5737      2.00000
     24     -35.5689      2.00000
     25     -35.5047      2.00000
     26     -35.5016      2.00000
     27     -35.4939      2.00000
     28     -35.4668      2.00000
     29     -35.4433      2.00000
     30     -35.4404      2.00000
     31     -18.6694      2.00000
     32     -18.5661      2.00000
     33     -18.5455      2.00000
     34     -18.4148      2.00000
     35     -18.3665      2.00000
     36     -18.3254      2.00000
     37     -18.2604      2.00000
     38     -18.2525      2.00000
     39     -18.2036      2.00000
     40     -18.1596      2.00000
     41     -18.1315      2.00000
     42     -18.0869      2.00000
     43     -18.0754      2.00000
     44     -18.0515      2.00000
     45     -18.0251      2.00000
     46     -18.0047      2.00000
     47     -17.9767      2.00000
     48     -17.9263      2.00000
     49     -17.8642      2.00000
     50     -17.6129      2.00000
     51     -17.5831      2.00000
     52     -17.5262      2.00000
     53     -17.5055      2.00000
     54     -17.4484      2.00000
     55     -17.4302      2.00000
     56     -17.4112      2.00000
     57     -17.4102      2.00000
     58     -17.3622      2.00000
     59     -17.3572      2.00000
     60     -17.3297      2.00000
     61     -17.3157      2.00000
     62     -17.2938      2.00000
     63     -17.2657      2.00000
     64     -17.2485      2.00000
     65     -17.2325      2.00000
     66     -17.2163      2.00000
     67     -17.2051      2.00000
     68     -17.2042      2.00000
     69     -17.1959      2.00000
     70     -17.1649      2.00000
     71     -17.1430      2.00000
     72     -17.1388      2.00000
     73     -17.1330      2.00000
     74     -17.1194      2.00000
     75     -17.1128      2.00000
     76     -17.1052      2.00000
     77     -17.0892      2.00000
     78     -17.0806      2.00000
     79     -17.0710      2.00000
     80     -17.0657      2.00000
     81     -17.0428      2.00000
     82     -17.0359      2.00000
     83     -17.0282      2.00000
     84     -17.0174      2.00000
     85     -17.0009      2.00000
     86     -17.0006      2.00000
     87     -16.9898      2.00000
     88     -16.9791      2.00000
     89     -16.9663      2.00000
     90     -16.9606      2.00000
     91     -16.9482      2.00000
     92     -16.9426      2.00000
     93     -16.9350      2.00000
     94     -16.9241      2.00000
     95     -16.9103      2.00000
     96     -16.8935      2.00000
     97     -16.8890      2.00000
     98     -16.8845      2.00000
     99     -16.8712      2.00000
    100     -16.8512      2.00000
    101     -16.8401      2.00000
    102     -16.8334      2.00000
    103     -16.8317      2.00000
    104     -16.8234      2.00000
    105     -16.8149      2.00000
    106     -16.8055      2.00000
    107     -16.7974      2.00000
    108     -16.7700      2.00000
    109     -16.7671      2.00000
    110     -16.7526      2.00000
    111     -16.7468      2.00000
    112     -16.7415      2.00000
    113     -16.7298      2.00000
    114     -16.7189      2.00000
    115     -16.7116      2.00000
    116     -16.7068      2.00000
    117     -16.7026      2.00000
    118     -16.6939      2.00000
    119     -16.6738      2.00000
    120     -16.6514      2.00000
    121     -16.6379      2.00000
    122     -16.6251      2.00000
    123     -16.6135      2.00000
    124     -16.6015      2.00000
    125     -16.5952      2.00000
    126     -16.5899      2.00000
    127     -16.5826      2.00000
    128     -16.5658      2.00000
    129     -16.5544      2.00000
    130     -16.5519      2.00000
    131     -16.5363      2.00000
    132     -16.5105      2.00000
    133     -16.4887      2.00000
    134     -16.4663      2.00000
    135     -16.4411      2.00000
    136     -16.4097      2.00000
    137     -16.3987      2.00000
    138     -16.3829      2.00000
    139     -16.3527      2.00000
    140     -15.7383      2.00000
    141     -15.6921      2.00000
    142     -15.6795      2.00000
    143     -15.6242      2.00000
    144     -15.5601      2.00000
    145     -15.5067      2.00000
    146     -15.4986      2.00000
    147     -15.4875      2.00000
    148     -15.4412      2.00000
    149     -15.4299      2.00000
    150     -15.4249      2.00000
    151     -15.3864      2.00000
    152     -15.3635      2.00000
    153     -15.3516      2.00000
    154     -15.3470      2.00000
    155     -15.3319      2.00000
    156     -15.3076      2.00000
    157     -15.2881      2.00000
    158     -15.2736      2.00000
    159     -15.2572      2.00000
    160     -15.2241      2.00000
    161     -15.2132      2.00000
    162     -15.2079      2.00000
    163     -15.1943      2.00000
    164     -15.1863      2.00000
    165     -15.1857      2.00000
    166     -15.1625      2.00000
    167     -15.1515      2.00000
    168     -15.1444      2.00000
    169     -15.1217      2.00000
    170     -15.1147      2.00000
    171     -15.1019      2.00000
    172     -15.0841      2.00000
    173     -15.0623      2.00000
    174     -15.0607      2.00000
    175     -15.0555      2.00000
    176     -15.0543      2.00000
    177     -15.0159      2.00000
    178     -15.0126      2.00000
    179     -15.0040      2.00000
    180     -14.9769      2.00000
    181     -14.9633      2.00000
    182     -14.9496      2.00000
    183     -14.9400      2.00000
    184     -14.9197      2.00000
    185     -14.9028      2.00000
    186     -14.9002      2.00000
    187     -14.8794      2.00000
    188     -14.8603      2.00000
    189     -14.8467      2.00000
    190     -14.8392      2.00000
    191     -14.8023      2.00000
    192     -14.7802      2.00000
    193     -14.7705      2.00000
    194     -14.7439      2.00000
    195     -14.6467      2.00000
    196     -14.6227      2.00000
    197     -14.5275      2.00000
    198     -14.4733      2.00000
    199      -6.2515      2.00000
    200      -5.3754      2.00000
    201      -5.2804      2.00000
    202      -5.2248      2.00000
    203      -5.1242      2.00000
    204      -5.0490      2.00000
    205      -5.0126      2.00000
    206      -4.9907      2.00000
    207      -4.9504      2.00000
    208      -4.9233      2.00000
    209      -4.9059      2.00000
    210      -4.8149      2.00000
    211      -4.8016      2.00000
    212      -4.7749      2.00000
    213      -4.7071      2.00000
    214      -4.6874      2.00000
    215      -4.6691      2.00000
    216      -4.6162      2.00000
    217      -4.5476      2.00000
    218      -3.5679      2.00000
    219      -3.3955      2.00000
    220      -3.2885      2.00000
    221      -3.2821      2.00000
    222      -3.1683      2.00000
    223      -3.1499      2.00000
    224      -3.1465      2.00000
    225      -3.1193      2.00000
    226      -3.0775      2.00000
    227      -3.0380      2.00000
    228      -3.0131      2.00000
    229      -2.9768      2.00000
    230      -2.9710      2.00000
    231      -2.9648      2.00000
    232      -2.9620      2.00000
    233      -2.9208      2.00000
    234      -2.8909      2.00000
    235      -2.8804      2.00000
    236      -2.8277      2.00000
    237      -2.8063      2.00000
    238      -2.7973      2.00000
    239      -2.7683      2.00000
    240      -2.7547      2.00000
    241      -2.7412      2.00000
    242      -2.7217      2.00000
    243      -2.7152      2.00000
    244      -2.7079      2.00000
    245      -2.6881      2.00000
    246      -2.6830      2.00000
    247      -2.6621      2.00000
    248      -2.6395      2.00000
    249      -2.6252      2.00000
    250      -2.5984      2.00000
    251      -2.5808      2.00000
    252      -2.5525      2.00000
    253      -2.5352      2.00000
    254      -2.5316      2.00000
    255      -2.5058      2.00000
    256      -2.4937      2.00000
    257      -2.4844      2.00000
    258      -2.4546      2.00000
    259      -2.4208      2.00000
    260      -2.4107      2.00000
    261      -2.3904      2.00000
    262      -2.3847      2.00000
    263      -2.3652      2.00000
    264      -2.3348      2.00000
    265      -2.2976      2.00000
    266      -2.2924      2.00000
    267      -2.2822      2.00000
    268      -2.2339      2.00000
    269      -2.2235      2.00000
    270      -2.2159      2.00000
    271      -2.1744      2.00000
    272      -2.1456      2.00000
    273      -2.1237      2.00000
    274      -2.0991      2.00000
    275      -2.0646      2.00000
    276      -1.9478      2.00000
    277      -1.6351      2.00000
    278      -1.2752      2.00000
    279      -1.1959      2.00000
    280      -1.1149      2.00000
    281      -1.0857      2.00000
    282      -1.0281      2.00000
    283      -0.9623      2.00000
    284      -0.9510      2.00000
    285      -0.9319      2.00000
    286      -0.8704      2.00000
    287      -0.8487      2.00000
    288      -0.8164      2.00000
    289      -0.8106      2.00000
    290      -0.7870      2.00000
    291      -0.7590      2.00000
    292      -0.7356      2.00000
    293      -0.7248      2.00000
    294      -0.7116      2.00000
    295      -0.6924      2.00000
    296      -0.6825      2.00000
    297      -0.6481      2.00000
    298      -0.6236      2.00000
    299      -0.6174      2.00000
    300      -0.6066      2.00000
    301      -0.5741      2.00000
    302      -0.5732      2.00000
    303      -0.5550      2.00000
    304      -0.5335      2.00000
    305      -0.5290      2.00000
    306      -0.4875      2.00000
    307      -0.4695      2.00000
    308      -0.4645      2.00000
    309      -0.4569      2.00000
    310      -0.4286      2.00000
    311      -0.4064      2.00000
    312      -0.4009      2.00000
    313      -0.3693      2.00000
    314      -0.3644      2.00000
    315      -0.3509      2.00000
    316      -0.3329      2.00000
    317      -0.3200      2.00000
    318      -0.3114      2.00000
    319      -0.2970      2.00000
    320      -0.2786      2.00000
    321      -0.2756      2.00000
    322      -0.2448      2.00000
    323      -0.2398      2.00000
    324      -0.2360      2.00000
    325      -0.2183      2.00000
    326      -0.2050      2.00000
    327      -0.1731      2.00000
    328      -0.1559      2.00000
    329      -0.1382      2.00000
    330      -0.1355      2.00000
    331      -0.1324      2.00000
    332      -0.1196      2.00000
    333      -0.0758      2.00000
    334      -0.0598      2.00000
    335      -0.0379      2.00000
    336      -0.0195      2.00000
    337      -0.0035      2.00000
    338       0.0023      2.00000
    339       0.0266      2.00000
    340       0.0433      2.00000
    341       0.0576      2.00000
    342       0.0746      2.00000
    343       0.0856      2.00000
    344       0.1285      2.00000
    345       0.1564      2.00000
    346       0.1754      2.00000
    347       0.1818      2.00000
    348       0.2058      2.00000
    349       0.2218      2.00000
    350       0.2384      2.00000
    351       0.2540      2.00000
    352       0.2717      2.00000
    353       0.3026      2.00000
    354       0.3239      2.00000
    355       0.3311      2.00000
    356       0.3680      2.00000
    357       0.3932      2.00000
    358       0.4161      2.00000
    359       0.4402      2.00000
    360       0.4648      2.00000
    361       0.4849      2.00000
    362       0.5093      2.00000
    363       0.5335      2.00000
    364       0.5644      2.00000
    365       0.6278      2.00000
    366       0.6755      2.00000
    367       0.6867      2.00000
    368       0.7086      2.00000
    369       0.7136      2.00000
    370       0.7672      2.00000
    371       0.8278      2.00000
    372       0.8633      2.00000
    373       0.9190      2.00000
    374       0.9630      2.00000
    375       0.9837      2.00000
    376       1.0159      2.00000
    377       1.0333      2.00000
    378       1.0542      2.00000
    379       1.0765      2.00000
    380       1.0814      2.00000
    381       1.1106      2.00000
    382       1.1177      2.00000
    383       1.1396      2.00000
    384       1.1635      2.00000
    385       1.1841      2.00000
    386       1.2026      2.00000
    387       1.2179      2.00000
    388       1.2311      2.00000
    389       1.2548      2.00000
    390       1.2621      2.00000
    391       1.2734      2.00000
    392       1.2855      2.00000
    393       1.2935      2.00000
    394       1.3174      2.00000
    395       1.3293      2.00000
    396       1.3399      2.00000
    397       1.3563      2.00000
    398       1.3809      2.00000
    399       1.3981      2.00000
    400       1.4023      2.00000
    401       1.4099      2.00000
    402       1.4191      2.00000
    403       1.4288      2.00000
    404       1.4455      2.00000
    405       1.4647      2.00000
    406       1.4730      2.00000
    407       1.4812      2.00000
    408       1.4884      2.00000
    409       1.4963      2.00000
    410       1.5063      2.00000
    411       1.5484      2.00000
    412       1.5567      2.00000
    413       1.5773      2.00000
    414       1.5866      2.00000
    415       1.5981      2.00000
    416       1.6190      2.00000
    417       1.6275      2.00000
    418       1.6685      2.00000
    419       1.6795      2.00000
    420       1.7152      2.00000
    421       1.7246      2.00000
    422       1.7303      2.00000
    423       1.7459      2.00000
    424       1.7612      2.00000
    425       1.7770      2.00000
    426       1.8006      2.00000
    427       1.8291      2.00000
    428       1.8824      2.00000
    429       1.9177      2.00000
    430       1.9391      2.00000
    431       1.9952      2.00000
    432       2.0307      2.00000
    433       7.6248      0.00000
    434       7.9492      0.00000
    435       8.0718      0.00000
    436       8.1168      0.00000
    437       8.1328      0.00000
    438       8.1867      0.00000
    439       8.3072      0.00000
    440       8.3903      0.00000
    441       8.4032      0.00000
    442       8.4321      0.00000
    443       8.4611      0.00000
    444       8.4810      0.00000
    445       8.5232      0.00000
    446       8.5788      0.00000
    447       8.6142      0.00000
    448       8.6191      0.00000
    449       8.6469      0.00000
    450       8.7077      0.00000
    451       8.7373      0.00000
    452       8.7687      0.00000
    453       8.7900      0.00000
    454       8.7958      0.00000
    455       8.8183      0.00000
    456       8.8299      0.00000
    457       8.8510      0.00000
    458       8.9026      0.00000
    459       8.9132      0.00000
    460       8.9172      0.00000
    461       8.9464      0.00000
    462       8.9555      0.00000
    463       8.9718      0.00000
    464       8.9946      0.00000
    465       9.0293      0.00000
    466       9.0429      0.00000
    467       9.0693      0.00000
    468       9.0792      0.00000
    469       9.1043      0.00000
    470       9.1221      0.00000
    471       9.1285      0.00000
    472       9.1402      0.00000
    473       9.1612      0.00000
    474       9.1824      0.00000
    475       9.1954      0.00000
    476       9.2056      0.00000
    477       9.2413      0.00000
    478       9.2439      0.00000
    479       9.2588      0.00000
    480       9.2810      0.00000
    481       9.2858      0.00000
    482       9.3013      0.00000
    483       9.3124      0.00000
    484       9.3271      0.00000
    485       9.3392      0.00000
    486       9.3520      0.00000
    487       9.3614      0.00000
    488       9.3785      0.00000
    489       9.3825      0.00000
    490       9.4080      0.00000
    491       9.4275      0.00000
    492       9.4529      0.00000
    493       9.4599      0.00000
    494       9.4707      0.00000
    495       9.4894      0.00000
    496       9.5038      0.00000
    497       9.5161      0.00000
    498       9.5309      0.00000
    499       9.5457      0.00000
    500       9.5524      0.00000
    501       9.5720      0.00000
    502       9.5830      0.00000
    503       9.5837      0.00000
    504       9.5981      0.00000
    505       9.6168      0.00000
    506       9.6242      0.00000
    507       9.6395      0.00000
    508       9.6543      0.00000
    509       9.6586      0.00000
    510       9.6670      0.00000
    511       9.6851      0.00000
    512       9.6940      0.00000
    513       9.7135      0.00000
    514       9.7359      0.00000
    515       9.7530      0.00000
    516       9.7746      0.00000
    517       9.7923      0.00000
    518       9.8018      0.00000
    519       9.8049      0.00000
    520       9.8428      0.00000
    521       9.8540      0.00000
    522       9.8624      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3791      2.00000
      2     -36.2290      2.00000
      3     -36.1960      2.00000
      4     -36.1578      2.00000
      5     -36.1511      2.00000
      6     -36.0910      2.00000
      7     -36.0483      2.00000
      8     -36.0179      2.00000
      9     -35.9716      2.00000
     10     -35.9330      2.00000
     11     -35.9169      2.00000
     12     -35.8672      2.00000
     13     -35.8485      2.00000
     14     -35.8467      2.00000
     15     -35.8159      2.00000
     16     -35.8100      2.00000
     17     -35.7581      2.00000
     18     -35.7299      2.00000
     19     -35.6869      2.00000
     20     -35.6626      2.00000
     21     -35.6540      2.00000
     22     -35.5837      2.00000
     23     -35.5737      2.00000
     24     -35.5689      2.00000
     25     -35.5047      2.00000
     26     -35.5016      2.00000
     27     -35.4939      2.00000
     28     -35.4668      2.00000
     29     -35.4433      2.00000
     30     -35.4404      2.00000
     31     -18.6510      2.00000
     32     -18.5654      2.00000
     33     -18.5552      2.00000
     34     -18.4295      2.00000
     35     -18.3371      2.00000
     36     -18.3255      2.00000
     37     -18.2704      2.00000
     38     -18.2452      2.00000
     39     -18.2091      2.00000
     40     -18.1626      2.00000
     41     -18.1615      2.00000
     42     -18.0863      2.00000
     43     -18.0767      2.00000
     44     -18.0552      2.00000
     45     -18.0264      2.00000
     46     -18.0038      2.00000
     47     -17.9807      2.00000
     48     -17.9260      2.00000
     49     -17.8620      2.00000
     50     -17.6311      2.00000
     51     -17.5424      2.00000
     52     -17.5118      2.00000
     53     -17.5015      2.00000
     54     -17.4946      2.00000
     55     -17.4549      2.00000
     56     -17.3888      2.00000
     57     -17.3727      2.00000
     58     -17.3468      2.00000
     59     -17.3300      2.00000
     60     -17.3226      2.00000
     61     -17.2999      2.00000
     62     -17.2988      2.00000
     63     -17.2790      2.00000
     64     -17.2740      2.00000
     65     -17.2417      2.00000
     66     -17.2280      2.00000
     67     -17.2071      2.00000
     68     -17.2031      2.00000
     69     -17.1917      2.00000
     70     -17.1731      2.00000
     71     -17.1528      2.00000
     72     -17.1428      2.00000
     73     -17.1308      2.00000
     74     -17.1229      2.00000
     75     -17.1065      2.00000
     76     -17.0999      2.00000
     77     -17.0958      2.00000
     78     -17.0737      2.00000
     79     -17.0675      2.00000
     80     -17.0554      2.00000
     81     -17.0529      2.00000
     82     -17.0402      2.00000
     83     -17.0310      2.00000
     84     -17.0170      2.00000
     85     -17.0045      2.00000
     86     -16.9918      2.00000
     87     -16.9819      2.00000
     88     -16.9758      2.00000
     89     -16.9646      2.00000
     90     -16.9614      2.00000
     91     -16.9582      2.00000
     92     -16.9417      2.00000
     93     -16.9388      2.00000
     94     -16.9240      2.00000
     95     -16.9007      2.00000
     96     -16.8934      2.00000
     97     -16.8858      2.00000
     98     -16.8816      2.00000
     99     -16.8696      2.00000
    100     -16.8611      2.00000
    101     -16.8454      2.00000
    102     -16.8422      2.00000
    103     -16.8318      2.00000
    104     -16.8237      2.00000
    105     -16.8144      2.00000
    106     -16.8085      2.00000
    107     -16.7874      2.00000
    108     -16.7728      2.00000
    109     -16.7640      2.00000
    110     -16.7554      2.00000
    111     -16.7452      2.00000
    112     -16.7435      2.00000
    113     -16.7267      2.00000
    114     -16.7195      2.00000
    115     -16.7143      2.00000
    116     -16.7109      2.00000
    117     -16.7046      2.00000
    118     -16.6859      2.00000
    119     -16.6690      2.00000
    120     -16.6402      2.00000
    121     -16.6398      2.00000
    122     -16.6281      2.00000
    123     -16.6147      2.00000
    124     -16.6051      2.00000
    125     -16.5967      2.00000
    126     -16.5871      2.00000
    127     -16.5840      2.00000
    128     -16.5718      2.00000
    129     -16.5522      2.00000
    130     -16.5492      2.00000
    131     -16.5390      2.00000
    132     -16.5120      2.00000
    133     -16.4835      2.00000
    134     -16.4649      2.00000
    135     -16.4468      2.00000
    136     -16.4120      2.00000
    137     -16.3980      2.00000
    138     -16.3792      2.00000
    139     -16.3543      2.00000
    140     -15.7666      2.00000
    141     -15.6870      2.00000
    142     -15.6578      2.00000
    143     -15.6153      2.00000
    144     -15.5618      2.00000
    145     -15.5116      2.00000
    146     -15.5001      2.00000
    147     -15.4817      2.00000
    148     -15.4535      2.00000
    149     -15.4393      2.00000
    150     -15.4068      2.00000
    151     -15.3760      2.00000
    152     -15.3555      2.00000
    153     -15.3442      2.00000
    154     -15.3388      2.00000
    155     -15.3331      2.00000
    156     -15.3172      2.00000
    157     -15.2899      2.00000
    158     -15.2647      2.00000
    159     -15.2556      2.00000
    160     -15.2348      2.00000
    161     -15.2229      2.00000
    162     -15.2100      2.00000
    163     -15.1928      2.00000
    164     -15.1915      2.00000
    165     -15.1869      2.00000
    166     -15.1598      2.00000
    167     -15.1471      2.00000
    168     -15.1451      2.00000
    169     -15.1319      2.00000
    170     -15.1208      2.00000
    171     -15.0942      2.00000
    172     -15.0836      2.00000
    173     -15.0682      2.00000
    174     -15.0590      2.00000
    175     -15.0544      2.00000
    176     -15.0530      2.00000
    177     -15.0187      2.00000
    178     -15.0131      2.00000
    179     -15.0080      2.00000
    180     -14.9772      2.00000
    181     -14.9670      2.00000
    182     -14.9488      2.00000
    183     -14.9343      2.00000
    184     -14.9260      2.00000
    185     -14.8991      2.00000
    186     -14.8966      2.00000
    187     -14.8822      2.00000
    188     -14.8643      2.00000
    189     -14.8419      2.00000
    190     -14.8387      2.00000
    191     -14.8040      2.00000
    192     -14.7786      2.00000
    193     -14.7714      2.00000
    194     -14.7448      2.00000
    195     -14.6459      2.00000
    196     -14.6224      2.00000
    197     -14.5273      2.00000
    198     -14.4733      2.00000
    199      -6.2459      2.00000
    200      -5.4006      2.00000
    201      -5.2820      2.00000
    202      -5.1886      2.00000
    203      -5.1362      2.00000
    204      -5.0485      2.00000
    205      -5.0074      2.00000
    206      -4.9983      2.00000
    207      -4.9529      2.00000
    208      -4.9227      2.00000
    209      -4.9027      2.00000
    210      -4.8173      2.00000
    211      -4.7955      2.00000
    212      -4.7839      2.00000
    213      -4.7083      2.00000
    214      -4.6892      2.00000
    215      -4.6643      2.00000
    216      -4.6142      2.00000
    217      -4.5470      2.00000
    218      -3.5427      2.00000
    219      -3.3782      2.00000
    220      -3.2950      2.00000
    221      -3.2659      2.00000
    222      -3.1710      2.00000
    223      -3.1476      2.00000
    224      -3.1172      2.00000
    225      -3.0962      2.00000
    226      -3.0667      2.00000
    227      -3.0435      2.00000
    228      -3.0292      2.00000
    229      -3.0058      2.00000
    230      -2.9782      2.00000
    231      -2.9755      2.00000
    232      -2.9436      2.00000
    233      -2.9306      2.00000
    234      -2.8800      2.00000
    235      -2.8573      2.00000
    236      -2.8199      2.00000
    237      -2.8077      2.00000
    238      -2.7700      2.00000
    239      -2.7646      2.00000
    240      -2.7548      2.00000
    241      -2.7438      2.00000
    242      -2.7342      2.00000
    243      -2.7239      2.00000
    244      -2.6982      2.00000
    245      -2.6865      2.00000
    246      -2.6754      2.00000
    247      -2.6495      2.00000
    248      -2.6401      2.00000
    249      -2.6217      2.00000
    250      -2.5984      2.00000
    251      -2.5909      2.00000
    252      -2.5797      2.00000
    253      -2.5503      2.00000
    254      -2.5336      2.00000
    255      -2.5271      2.00000
    256      -2.5117      2.00000
    257      -2.4878      2.00000
    258      -2.4515      2.00000
    259      -2.4336      2.00000
    260      -2.4254      2.00000
    261      -2.4040      2.00000
    262      -2.3858      2.00000
    263      -2.3612      2.00000
    264      -2.3525      2.00000
    265      -2.3312      2.00000
    266      -2.2888      2.00000
    267      -2.2756      2.00000
    268      -2.2411      2.00000
    269      -2.2196      2.00000
    270      -2.2154      2.00000
    271      -2.1790      2.00000
    272      -2.1458      2.00000
    273      -2.1266      2.00000
    274      -2.0955      2.00000
    275      -2.0599      2.00000
    276      -1.9493      2.00000
    277      -1.6348      2.00000
    278      -1.3805      2.00000
    279      -1.2066      2.00000
    280      -1.1002      2.00000
    281      -1.0507      2.00000
    282      -1.0057      2.00000
    283      -0.9877      2.00000
    284      -0.9439      2.00000
    285      -0.9190      2.00000
    286      -0.8580      2.00000
    287      -0.8462      2.00000
    288      -0.8165      2.00000
    289      -0.7964      2.00000
    290      -0.7731      2.00000
    291      -0.7535      2.00000
    292      -0.7358      2.00000
    293      -0.7294      2.00000
    294      -0.7021      2.00000
    295      -0.6894      2.00000
    296      -0.6770      2.00000
    297      -0.6488      2.00000
    298      -0.6428      2.00000
    299      -0.6236      2.00000
    300      -0.6054      2.00000
    301      -0.6033      2.00000
    302      -0.5780      2.00000
    303      -0.5567      2.00000
    304      -0.5373      2.00000
    305      -0.5107      2.00000
    306      -0.4935      2.00000
    307      -0.4685      2.00000
    308      -0.4571      2.00000
    309      -0.4446      2.00000
    310      -0.4410      2.00000
    311      -0.4020      2.00000
    312      -0.3905      2.00000
    313      -0.3662      2.00000
    314      -0.3499      2.00000
    315      -0.3450      2.00000
    316      -0.3292      2.00000
    317      -0.3182      2.00000
    318      -0.3118      2.00000
    319      -0.2966      2.00000
    320      -0.2834      2.00000
    321      -0.2655      2.00000
    322      -0.2473      2.00000
    323      -0.2329      2.00000
    324      -0.2220      2.00000
    325      -0.2191      2.00000
    326      -0.1963      2.00000
    327      -0.1781      2.00000
    328      -0.1641      2.00000
    329      -0.1407      2.00000
    330      -0.1330      2.00000
    331      -0.1214      2.00000
    332      -0.1033      2.00000
    333      -0.0843      2.00000
    334      -0.0715      2.00000
    335      -0.0414      2.00000
    336      -0.0195      2.00000
    337      -0.0103      2.00000
    338       0.0028      2.00000
    339       0.0400      2.00000
    340       0.0538      2.00000
    341       0.0598      2.00000
    342       0.0889      2.00000
    343       0.0972      2.00000
    344       0.1179      2.00000
    345       0.1481      2.00000
    346       0.1823      2.00000
    347       0.1884      2.00000
    348       0.2044      2.00000
    349       0.2170      2.00000
    350       0.2379      2.00000
    351       0.2461      2.00000
    352       0.2741      2.00000
    353       0.2995      2.00000
    354       0.3261      2.00000
    355       0.3316      2.00000
    356       0.3726      2.00000
    357       0.3944      2.00000
    358       0.4176      2.00000
    359       0.4379      2.00000
    360       0.4676      2.00000
    361       0.4841      2.00000
    362       0.5117      2.00000
    363       0.5338      2.00000
    364       0.5626      2.00000
    365       0.6264      2.00000
    366       0.6705      2.00000
    367       0.6926      2.00000
    368       0.7020      2.00000
    369       0.7149      2.00000
    370       0.7998      2.00000
    371       0.8480      2.00000
    372       0.8845      2.00000
    373       0.9192      2.00000
    374       0.9280      2.00000
    375       0.9614      2.00000
    376       1.0069      2.00000
    377       1.0463      2.00000
    378       1.0694      2.00000
    379       1.0821      2.00000
    380       1.0881      2.00000
    381       1.0955      2.00000
    382       1.1128      2.00000
    383       1.1213      2.00000
    384       1.1482      2.00000
    385       1.1929      2.00000
    386       1.2000      2.00000
    387       1.2199      2.00000
    388       1.2290      2.00000
    389       1.2403      2.00000
    390       1.2629      2.00000
    391       1.2706      2.00000
    392       1.2879      2.00000
    393       1.3065      2.00000
    394       1.3199      2.00000
    395       1.3288      2.00000
    396       1.3310      2.00000
    397       1.3435      2.00000
    398       1.3667      2.00000
    399       1.3865      2.00000
    400       1.4022      2.00000
    401       1.4051      2.00000
    402       1.4104      2.00000
    403       1.4344      2.00000
    404       1.4447      2.00000
    405       1.4681      2.00000
    406       1.4775      2.00000
    407       1.4833      2.00000
    408       1.4915      2.00000
    409       1.5081      2.00000
    410       1.5153      2.00000
    411       1.5601      2.00000
    412       1.5631      2.00000
    413       1.5789      2.00000
    414       1.5889      2.00000
    415       1.5976      2.00000
    416       1.6189      2.00000
    417       1.6313      2.00000
    418       1.6485      2.00000
    419       1.6803      2.00000
    420       1.7119      2.00000
    421       1.7142      2.00000
    422       1.7298      2.00000
    423       1.7492      2.00000
    424       1.7640      2.00000
    425       1.7780      2.00000
    426       1.7986      2.00000
    427       1.8251      2.00000
    428       1.8855      2.00000
    429       1.9213      2.00000
    430       1.9390      2.00000
    431       1.9948      2.00000
    432       2.0282      2.00000
    433       7.5591      0.00000
    434       7.9499      0.00000
    435       8.0393      0.00000
    436       8.1033      0.00000
    437       8.1384      0.00000
    438       8.1669      0.00000
    439       8.3327      0.00000
    440       8.3513      0.00000
    441       8.4034      0.00000
    442       8.4312      0.00000
    443       8.4930      0.00000
    444       8.5130      0.00000
    445       8.5383      0.00000
    446       8.5757      0.00000
    447       8.6347      0.00000
    448       8.6497      0.00000
    449       8.6545      0.00000
    450       8.6849      0.00000
    451       8.7411      0.00000
    452       8.7484      0.00000
    453       8.7644      0.00000
    454       8.8003      0.00000
    455       8.8224      0.00000
    456       8.8311      0.00000
    457       8.8511      0.00000
    458       8.8757      0.00000
    459       8.9096      0.00000
    460       8.9286      0.00000
    461       8.9512      0.00000
    462       8.9812      0.00000
    463       8.9839      0.00000
    464       9.0054      0.00000
    465       9.0234      0.00000
    466       9.0452      0.00000
    467       9.0608      0.00000
    468       9.0978      0.00000
    469       9.1003      0.00000
    470       9.1221      0.00000
    471       9.1460      0.00000
    472       9.1582      0.00000
    473       9.1732      0.00000
    474       9.1824      0.00000
    475       9.1982      0.00000
    476       9.2217      0.00000
    477       9.2283      0.00000
    478       9.2391      0.00000
    479       9.2657      0.00000
    480       9.2798      0.00000
    481       9.2957      0.00000
    482       9.2970      0.00000
    483       9.3075      0.00000
    484       9.3255      0.00000
    485       9.3333      0.00000
    486       9.3570      0.00000
    487       9.3711      0.00000
    488       9.3796      0.00000
    489       9.3988      0.00000
    490       9.4215      0.00000
    491       9.4259      0.00000
    492       9.4377      0.00000
    493       9.4535      0.00000
    494       9.4707      0.00000
    495       9.4840      0.00000
    496       9.5057      0.00000
    497       9.5279      0.00000
    498       9.5350      0.00000
    499       9.5500      0.00000
    500       9.5640      0.00000
    501       9.5690      0.00000
    502       9.5753      0.00000
    503       9.5895      0.00000
    504       9.6058      0.00000
    505       9.6151      0.00000
    506       9.6356      0.00000
    507       9.6604      0.00000
    508       9.6687      0.00000
    509       9.6704      0.00000
    510       9.6838      0.00000
    511       9.7010      0.00000
    512       9.7235      0.00000
    513       9.7296      0.00000
    514       9.7421      0.00000
    515       9.7472      0.00000
    516       9.7602      0.00000
    517       9.7794      0.00000
    518       9.7935      0.00000
    519       9.8154      0.00000
    520       9.8402      0.00000
    521       9.8477      0.00000
    522       9.8577      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.543  -0.026   0.070  10.274
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.53231-16743.99524-15826.93937    27.04170    15.06442     2.44562
  Hartree  5550.87715  5650.28193  6121.39185     9.75396    16.78884     5.52764
  E(xc)   -4053.94204 -4053.14449 -4048.91323     0.21719     0.10502     0.00990
  Local   -1866.62920 -2156.12426 -3505.49964   -26.48345   -36.45402    -9.78481
  n-local -2182.82958 -2181.39363 -2199.62323     0.92839     0.16528     0.36107
  augment  1164.27478  1162.56940  1166.16823    -0.81772     0.34614     0.07060
  Kinetic 15137.35946 15106.57551 15079.70894   -14.89321     4.11805     1.20929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.51826   -51.32730   -49.80297    -4.25314     0.13373    -0.16070
  in kB     -47.44470   -50.19158   -48.70098    -4.15903     0.13077    -0.15715
  external pressure =      -48.78 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
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.414E+01 0.101E+03   -.112E+03 0.534E+01 -.127E+03   0.175E+02 -.948E+01 0.268E+02   -.802E-04 -.191E-03 0.631E-04
   0.101E+03 0.359E+01 0.106E+03   -.120E+03 0.380E+01 -.132E+03   0.194E+02 -.738E+01 0.268E+02   0.389E-03 0.149E-03 -.108E-04
   0.105E+03 0.779E+01 0.905E+02   -.122E+03 0.195E+01 -.117E+03   0.170E+02 -.974E+01 0.263E+02   -.205E-03 -.207E-03 -.777E-03
   -.901E+02 0.202E+01 -.968E+02   0.106E+03 -.131E+02 0.123E+03   -.162E+02 0.110E+02 -.266E+02   -.217E-03 -.284E-03 -.196E-03
   -.108E+03 -.659E+01 -.110E+03   0.126E+03 -.221E+01 0.138E+03   -.174E+02 0.881E+01 -.283E+02   0.435E-03 0.656E-04 -.152E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.914E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   0.839E-04 -.773E-04 0.486E-04
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.645E+00 0.199E+02 0.267E+02   -.899E-04 -.520E-04 -.118E-04
   -.640E+02 0.846E+02 0.102E+03   0.671E+02 -.106E+03 -.129E+03   -.312E+01 0.209E+02 0.268E+02   -.397E-03 0.280E-04 -.269E-04
   -.674E+02 0.901E+02 0.821E+02   0.674E+02 -.111E+03 -.107E+03   -.381E-02 0.207E+02 0.248E+02   0.282E-03 -.815E-05 -.735E-03
   0.449E+02 -.769E+02 -.905E+02   -.433E+02 0.964E+02 0.117E+03   -.165E+01 -.195E+02 -.261E+02   -.168E-03 -.113E-03 -.223E-03
   0.696E+02 -.916E+02 -.109E+03   -.723E+02 0.112E+03 0.136E+03   0.272E+01 -.207E+02 -.274E+02   -.406E-04 0.436E-03 -.176E-03
   0.453E+02 -.760E+02 -.100E+03   -.445E+02 0.958E+02 0.128E+03   -.791E+00 -.198E+02 -.274E+02   -.540E-04 -.263E-04 0.532E-04
   -.425E+02 -.833E+02 0.998E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.107E-04 -.924E-04 0.136E-04
   -.427E+02 -.897E+02 0.102E+03   0.600E+02 0.101E+03 -.129E+03   -.173E+02 -.118E+02 0.269E+02   -.264E-04 -.187E-03 0.171E-03
   -.505E+02 -.928E+02 0.979E+02   0.680E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   0.456E-04 -.202E-03 -.743E-03
   0.431E+02 0.748E+02 -.102E+03   -.605E+02 -.832E+02 0.129E+03   0.174E+02 0.832E+01 -.268E+02   -.297E-03 -.322E-03 -.249E-03
   0.567E+02 0.827E+02 -.118E+03   -.726E+02 -.946E+02 0.144E+03   0.160E+02 0.120E+02 -.252E+02   -.278E-03 0.242E-03 0.337E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.957E+01 -.274E+02   -.629E-04 0.106E-03 0.189E-03
   -.932E+02 -.377E+01 0.101E+03   0.111E+03 -.558E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   -.127E-03 -.225E-03 -.673E-03
   -.916E+02 0.604E+01 0.972E+02   0.109E+03 -.157E+02 -.125E+03   -.178E+02 0.968E+01 0.280E+02   0.820E-03 0.564E-03 0.167E-02
   -.917E+02 -.151E+01 0.102E+03   0.109E+03 -.813E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   -.108E-03 -.812E-04 -.398E-03
   0.875E+02 -.900E+00 -.101E+03   -.104E+03 0.116E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   -.125E-03 -.207E-03 -.471E-03
   0.855E+02 -.283E+01 -.926E+02   -.101E+03 0.144E+02 0.120E+03   0.151E+02 -.116E+02 -.271E+02   -.244E-03 -.282E-03 0.124E-02
   0.878E+02 0.140E+01 -.989E+02   -.105E+03 0.909E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   -.704E-04 -.206E-03 -.643E-03
   0.523E+02 -.782E+02 0.102E+03   -.529E+02 0.983E+02 -.129E+03   0.591E+00 -.200E+02 0.273E+02   -.308E-03 -.687E-04 -.477E-03
   0.531E+02 -.752E+02 0.935E+02   -.535E+02 0.946E+02 -.122E+03   0.420E+00 -.194E+02 0.284E+02   -.758E-03 0.641E-03 0.166E-02
   0.467E+02 -.768E+02 0.105E+03   -.469E+02 0.964E+02 -.131E+03   0.133E+00 -.196E+02 0.266E+02   0.501E-04 0.332E-04 -.361E-03
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.126E+01 0.194E+02 -.271E+02   -.201E-04 -.123E-03 -.453E-03
   -.510E+02 0.769E+02 -.842E+02   0.490E+02 -.959E+02 0.110E+03   0.206E+01 0.190E+02 -.262E+02   0.490E-03 -.169E-03 0.113E-02
   -.459E+02 0.704E+02 -.990E+02   0.453E+02 -.898E+02 0.127E+03   0.573E+00 0.194E+02 -.284E+02   0.136E-03 -.138E-03 -.694E-03
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   -.758E-04 0.565E-04 -.713E-03
   0.515E+02 0.581E+02 0.924E+02   -.690E+02 -.631E+02 -.121E+03   0.176E+02 0.496E+01 0.288E+02   -.867E-03 -.133E-02 0.201E-02
   0.429E+02 0.785E+02 0.106E+03   -.598E+02 -.881E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   -.448E-04 -.177E-03 -.371E-03
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.867E+01 -.271E+02   -.290E-04 -.342E-04 -.500E-03
   -.465E+02 -.649E+02 -.106E+03   0.632E+02 0.725E+02 0.133E+03   -.167E+02 -.756E+01 -.263E+02   -.916E-04 -.150E-02 0.129E-02
   -.403E+02 -.742E+02 -.981E+02   0.578E+02 0.822E+02 0.126E+03   -.176E+02 -.804E+01 -.283E+02   0.462E-05 0.552E-03 -.763E-03
   -.652E+02 -.238E+02 0.572E+00   0.909E+02 0.429E+02 -.507E+00   -.258E+02 -.191E+02 -.642E-01   -.103E-03 -.296E-05 -.244E-03
   -.669E+02 -.239E+02 0.225E+01   0.926E+02 0.440E+02 -.189E+01   -.257E+02 -.201E+02 -.359E+00   0.285E-03 -.497E-03 0.803E-03
   -.738E+02 -.201E+02 0.104E+02   0.999E+02 0.383E+02 -.109E+02   -.261E+02 -.182E+02 0.577E+00   -.204E-03 0.302E-04 -.751E-03
   0.667E+02 0.234E+02 0.204E+01   -.926E+02 -.421E+02 -.205E+01   0.260E+02 0.187E+02 0.130E-01   0.424E-04 -.962E-04 -.544E-03
   0.775E+02 0.174E+02 -.236E+01   -.101E+03 -.389E+02 0.211E+01   0.238E+02 0.215E+02 0.253E+00   0.374E-03 -.771E-04 0.775E-03
   0.617E+02 0.238E+02 -.605E+00   -.874E+02 -.429E+02 0.986E+00   0.257E+02 0.192E+02 -.380E+00   -.100E-05 -.485E-05 -.134E-03
   0.521E+02 -.413E+02 -.126E+01   -.816E+02 0.540E+02 0.138E+01   0.295E+02 -.127E+02 -.117E+00   -.283E-04 -.131E-03 -.300E-03
   0.531E+02 -.404E+02 0.204E+01   -.829E+02 0.531E+02 -.239E+01   0.298E+02 -.127E+02 0.349E+00   -.343E-03 -.637E-03 0.101E-02
   0.517E+02 -.417E+02 0.556E+00   -.808E+02 0.553E+02 0.225E+00   0.291E+02 -.136E+02 -.778E+00   0.872E-05 -.274E-03 -.954E-03
   -.512E+02 0.442E+02 0.872E+00   0.804E+02 -.570E+02 -.137E+01   -.292E+02 0.128E+02 0.499E+00   -.476E-04 -.174E-03 -.723E-03
   -.566E+02 0.231E+02 -.744E+01   0.870E+02 -.349E+02 0.737E+01   -.304E+02 0.118E+02 0.669E-01   -.513E-03 -.596E-03 0.894E-03
   -.518E+02 0.438E+02 0.154E+01   0.812E+02 -.565E+02 -.145E+01   -.295E+02 0.127E+02 -.918E-01   0.386E-05 -.127E-03 -.562E-04
   0.108E+02 0.666E+02 -.331E-01   -.699E+01 -.985E+02 0.133E+00   -.377E+01 0.319E+02 -.994E-01   -.162E-03 -.583E-04 -.224E-03
   -.392E+01 0.671E+02 -.619E+01   0.907E+01 -.994E+02 0.714E+01   -.515E+01 0.323E+02 -.945E+00   -.163E-04 -.108E-03 0.858E-03
   0.176E+02 0.700E+02 -.311E+01   -.144E+02 -.102E+03 0.406E+01   -.321E+01 0.317E+02 -.940E+00   0.548E-04 0.134E-03 -.101E-02
   -.953E+01 -.680E+02 -.143E+01   0.590E+01 0.999E+02 0.151E+01   0.363E+01 -.319E+02 -.839E-01   -.191E-03 -.146E-03 -.658E-03
   0.136E+02 -.564E+02 -.319E+01   -.206E+02 0.877E+02 0.291E+01   0.704E+01 -.313E+02 0.279E+00   0.253E-03 -.118E-03 0.693E-03
   -.960E+01 -.668E+02 0.316E+01   0.575E+01 0.986E+02 -.317E+01   0.386E+01 -.319E+02 0.972E-02   -.256E-04 -.331E-04 -.103E-03
   -.858E+02 0.131E+02 0.215E+01   0.114E+03 0.165E+01 -.280E+01   -.285E+02 -.148E+02 0.653E+00   -.268E-04 -.171E-03 -.135E-03
   -.792E+02 0.846E+01 0.170E+02   0.107E+03 0.715E+01 -.201E+02   -.277E+02 -.156E+02 0.302E+01   0.132E-03 -.388E-03 0.975E-03
   -.875E+02 0.133E+02 -.331E+01   0.116E+03 0.153E+01 0.346E+01   -.289E+02 -.148E+02 -.141E+00   0.346E-04 -.111E-03 -.734E-03
   0.843E+02 -.135E+02 0.257E+01   -.113E+03 -.139E+01 -.334E+01   0.285E+02 0.149E+02 0.774E+00   -.133E-03 -.252E-03 -.767E-03
   0.697E+02 0.754E+01 0.264E+01   -.963E+02 -.242E+02 -.319E+01   0.266E+02 0.166E+02 0.554E+00   0.154E-03 -.225E-03 -.469E-04
   0.854E+02 -.126E+02 0.661E+01   -.114E+03 -.222E+01 -.736E+01   0.283E+02 0.149E+02 0.752E+00   -.250E-04 -.776E-04 -.240E-04
   0.319E+02 -.811E+02 0.390E+01   -.590E+02 0.983E+02 -.477E+01   0.270E+02 -.172E+02 0.867E+00   -.702E-04 -.176E-04 -.135E-03
   0.405E+02 -.756E+02 0.800E+01   -.681E+02 0.922E+02 -.103E+02   0.276E+02 -.166E+02 0.234E+01   0.155E-04 -.372E-04 0.940E-03
   0.319E+02 -.849E+02 0.509E+01   -.591E+02 0.103E+03 -.585E+01   0.273E+02 -.177E+02 0.752E+00   0.726E-07 -.533E-04 -.544E-03
   -.350E+02 0.830E+02 0.199E+01   0.622E+02 -.101E+03 -.256E+01   -.272E+02 0.176E+02 0.572E+00   -.101E-03 -.312E-04 -.591E-03
   -.561E+02 0.555E+02 -.178E+02   0.843E+02 -.692E+02 0.194E+02   -.282E+02 0.137E+02 -.159E+01   0.187E-03 0.259E-03 -.136E-03
   -.317E+02 0.805E+02 0.284E+01   0.587E+02 -.977E+02 -.298E+01   -.270E+02 0.173E+02 0.147E+00   -.290E-04 0.490E-05 -.427E-04
   0.555E+02 0.674E+02 0.221E+01   -.569E+02 -.995E+02 -.302E+01   0.141E+01 0.321E+02 0.809E+00   -.187E-04 -.468E-04 -.179E-03
   0.575E+02 0.676E+02 0.107E+02   -.594E+02 -.995E+02 -.121E+02   0.191E+01 0.319E+02 0.146E+01   -.391E-03 -.554E-03 0.657E-03
   0.627E+02 0.681E+02 0.935E+01   -.648E+02 -.100E+03 -.107E+02   0.214E+01 0.321E+02 0.131E+01   0.114E-03 -.226E-03 -.254E-03
   -.546E+02 -.671E+02 0.378E+01   0.561E+02 0.991E+02 -.492E+01   -.145E+01 -.320E+02 0.114E+01   -.193E-03 -.234E-04 -.678E-03
   -.450E+02 -.639E+02 -.294E+02   0.457E+02 0.956E+02 0.355E+02   -.766E+00 -.317E+02 -.605E+01   -.423E-03 -.917E-04 -.263E-03
   -.532E+02 -.675E+02 0.156E+01   0.546E+02 0.994E+02 -.151E+01   -.136E+01 -.320E+02 -.426E-01   -.594E-05 0.234E-04 -.918E-04
   -.755E-01 0.158E+00 0.301E+02   0.504E-01 -.225E-01 -.630E+02   0.256E-01 -.135E+00 0.329E+02   -.111E-04 -.109E-03 -.404E-03
   -.177E+02 -.377E+02 0.287E+02   0.289E+02 0.628E+02 -.465E+02   -.112E+02 -.251E+02 0.178E+02   0.107E-02 0.177E-02 -.243E-02
   -.171E-02 0.194E+01 0.502E+02   -.401E+00 -.236E+01 -.827E+02   0.402E+00 0.412E+00 0.325E+02   0.972E-04 0.935E-04 -.128E-02
   0.212E-01 -.229E+01 0.231E+02   0.329E+00 0.324E+01 -.560E+02   -.349E+00 -.949E+00 0.329E+02   -.272E-04 -.816E-04 0.961E-04
   0.339E+02 0.768E+02 -.494E+02   -.457E+02 -.106E+03 0.652E+02   0.117E+02 0.294E+02 -.159E+02   0.120E-02 0.234E-02 0.450E-02
   0.272E-01 0.280E+00 0.302E+02   -.262E+00 -.507E+00 -.630E+02   0.235E+00 0.227E+00 0.328E+02   0.166E-04 -.209E-04 0.599E-05
   0.107E+03 0.456E+02 0.271E+01   -.105E+03 -.464E+02 -.270E+01   -.195E+01 0.813E+00 0.419E-03   -.943E-04 -.179E-04 -.413E-03
   0.113E+03 0.582E+02 0.126E+02   -.110E+03 -.577E+02 -.127E+02   -.259E+01 -.499E+00 0.194E+00   -.416E-03 -.186E-03 0.144E-02
   0.115E+03 0.357E+02 0.424E+02   -.113E+03 -.370E+02 -.408E+02   -.190E+01 0.128E+01 -.160E+01   -.194E-03 -.450E-03 -.144E-02
   -.105E+03 -.443E+02 -.346E+01   0.103E+03 0.451E+02 0.309E+01   0.190E+01 -.843E+00 0.369E+00   0.290E-04 0.171E-03 -.791E-03
   -.125E+03 -.655E+02 -.671E+01   0.122E+03 0.646E+02 0.766E+01   0.317E+01 0.918E+00 -.946E+00   0.280E-03 0.917E-03 0.177E-02
   -.107E+03 -.483E+02 0.110E+02   0.105E+03 0.490E+02 -.106E+02   0.200E+01 -.730E+00 -.446E+00   -.123E-04 0.119E-03 -.117E-03
   -.965E+02 0.703E+02 0.291E+01   0.961E+02 -.682E+02 -.291E+01   0.328E+00 -.210E+01 0.419E-02   -.432E-04 -.329E-04 -.377E-03
   -.100E+03 0.641E+02 0.220E+01   0.992E+02 -.621E+02 -.297E+01   0.994E+00 -.201E+01 0.772E+00   -.162E-03 0.383E-03 0.954E-03
   -.103E+03 0.721E+02 0.279E+02   0.103E+03 -.700E+02 -.269E+02   0.228E-01 -.201E+01 -.954E+00   0.327E-03 0.151E-04 -.142E-02
   0.935E+02 -.752E+02 -.336E+01   -.932E+02 0.730E+02 0.295E+01   -.275E+00 0.215E+01 0.413E+00   -.127E-03 -.598E-04 -.683E-03
   0.109E+03 -.446E+02 -.169E+02   -.106E+03 0.426E+02 0.169E+02   -.215E+01 0.198E+01 -.669E-01   -.102E-02 0.538E-04 0.136E-02
   0.928E+02 -.690E+02 0.118E+02   -.925E+02 0.669E+02 -.113E+02   -.345E+00 0.208E+01 -.439E+00   -.646E-04 -.581E-04 -.214E-03
   -.104E+02 -.118E+03 0.374E+01   0.881E+01 0.116E+03 -.373E+01   0.160E+01 0.132E+01 -.117E-01   0.116E-03 0.518E-04 -.325E-03
   0.157E+02 -.116E+03 -.486E+01   -.162E+02 0.114E+03 0.402E+01   0.498E+00 0.210E+01 0.842E+00   0.718E-03 0.916E-04 0.966E-03
   -.142E+02 -.124E+03 0.303E+02   0.124E+02 0.123E+03 -.295E+02   0.182E+01 0.120E+01 -.765E+00   -.127E-04 0.436E-03 -.144E-02
   0.106E+02 0.118E+03 -.596E+01   -.894E+01 -.116E+03 0.552E+01   -.167E+01 -.138E+01 0.448E+00   0.589E-04 0.260E-04 -.645E-03
   -.540E+02 0.105E+03 -.102E+02   0.529E+02 -.103E+03 0.106E+02   0.101E+01 -.256E+01 -.421E+00   0.114E-02 -.597E-03 0.126E-02
   0.119E+02 0.116E+03 0.118E+02   -.103E+02 -.114E+03 -.113E+02   -.160E+01 -.138E+01 -.484E+00   0.882E-04 -.319E-04 -.202E-03
   -.744E+01 0.316E+01 -.574E+02   0.751E+01 -.318E+01 0.571E+02   -.731E-01 0.161E-01 0.316E+00   -.676E-04 -.151E-03 0.143E-03
   0.249E+01 0.187E+02 -.446E+02   -.220E+01 -.187E+02 0.450E+02   -.288E+00 -.218E-01 -.486E+00   -.192E-03 0.416E-04 -.104E-02
   0.179E+00 0.247E+01 -.489E+02   -.135E+00 -.241E+01 0.492E+02   -.437E-01 -.517E-01 -.299E+00   -.365E-04 0.362E-04 0.113E-03
   0.114E+02 0.566E+01 0.440E+02   -.112E+02 -.544E+01 -.446E+02   -.140E+00 -.213E+00 0.609E+00   0.186E-03 -.144E-03 -.200E-03
   0.943E+01 -.131E+02 0.541E+02   -.967E+01 0.130E+02 -.533E+02   0.239E+00 0.676E-01 -.749E+00   -.430E-04 -.245E-03 -.591E-03
   0.976E+00 -.381E+00 0.550E+02   -.937E+00 0.362E+00 -.549E+02   -.389E-01 0.202E-01 -.130E-02   0.472E-04 -.352E-04 0.856E-04
   0.306E+01 -.510E+00 -.621E+02   -.299E+01 0.477E+00 0.618E+02   -.716E-01 0.346E-01 0.307E+00   0.884E-04 -.471E-04 -.916E-03
   0.672E+01 -.179E+02 -.576E+02   -.717E+01 0.177E+02 0.572E+02   0.449E+00 0.172E+00 0.345E+00   0.114E-03 -.355E-03 0.238E-02
   0.203E+01 0.384E+01 -.315E+02   -.192E+01 -.372E+01 0.325E+02   -.111E+00 -.116E+00 -.105E+01   -.263E-04 -.511E-04 -.739E-03
   -.549E+01 0.209E+01 0.437E+02   0.542E+01 -.208E+01 -.443E+02   0.680E-01 -.697E-02 0.538E+00   -.677E-04 0.303E-05 -.895E-03
   -.125E+02 -.107E+02 0.257E+02   0.123E+02 0.101E+02 -.268E+02   0.227E+00 0.546E+00 0.114E+01   -.275E-03 -.250E-03 0.249E-02
   0.303E+01 0.319E+01 0.733E+02   -.292E+01 -.312E+01 -.727E+02   -.111E+00 -.702E-01 -.659E+00   0.794E-05 0.268E-04 -.825E-03
   0.102E+02 0.413E+02 0.975E+00   -.112E+02 -.405E+02 -.864E+00   0.997E+00 -.741E+00 -.109E+00   0.332E-04 -.430E-04 -.138E-03
   0.704E+01 0.367E+02 0.582E+01   -.820E+01 -.363E+02 -.573E+01   0.116E+01 -.430E+00 -.914E-01   -.224E-03 -.363E-04 0.756E-03
   0.113E+02 0.431E+02 -.109E+01   -.124E+02 -.421E+02 0.159E+01   0.101E+01 -.939E+00 -.488E+00   -.181E-03 -.779E-04 -.684E-03
   -.863E+01 -.417E+02 0.172E+01   0.966E+01 0.409E+02 -.181E+01   -.104E+01 0.829E+00 0.929E-01   0.501E-04 0.461E-04 -.305E-03
   -.144E+02 -.312E+02 -.157E+01   0.162E+02 0.302E+02 0.158E+01   -.178E+01 0.102E+01 -.437E-02   -.345E-03 -.885E-04 0.774E-03
   -.862E+01 -.416E+02 0.332E+01   0.969E+01 0.408E+02 -.301E+01   -.107E+01 0.771E+00 -.302E+00   0.896E-05 -.480E-04 -.281E-04
   -.412E+02 -.131E+02 0.149E+01   0.410E+02 0.118E+02 -.139E+01   0.148E+00 0.129E+01 -.100E+00   0.950E-04 0.129E-03 -.117E-03
   -.440E+02 -.749E+01 0.579E+01   0.439E+02 0.658E+01 -.594E+01   0.444E-01 0.914E+00 0.149E+00   0.405E-03 0.620E-04 0.817E-03
   -.463E+02 -.175E+02 0.801E+00   0.457E+02 0.160E+02 -.162E+00   0.543E+00 0.145E+01 -.636E+00   0.186E-03 -.991E-04 -.732E-03
   0.423E+02 0.142E+02 0.352E+01   -.419E+02 -.129E+02 -.370E+01   -.334E+00 -.127E+01 0.179E+00   0.158E-03 0.160E-03 -.417E-03
   0.461E+02 -.641E+00 -.640E+01   -.462E+02 0.268E+01 0.619E+01   0.521E-01 -.204E+01 0.212E+00   0.448E-03 0.747E-04 0.654E-03
   0.402E+02 0.121E+02 0.301E+01   -.401E+02 -.108E+02 -.272E+01   -.135E+00 -.128E+01 -.297E+00   0.760E-04 0.110E-03 0.337E-04
   0.316E+02 -.286E+02 0.297E+00   -.304E+02 0.291E+02 -.183E+00   -.113E+01 -.507E+00 -.113E+00   -.171E-04 0.115E-03 -.104E-03
   0.255E+02 -.249E+02 -.843E+00   -.249E+02 0.256E+02 0.459E-01   -.563E+00 -.692E+00 0.795E+00   -.671E-04 0.272E-03 0.602E-03
   0.327E+02 -.285E+02 0.429E+01   -.316E+02 0.290E+02 -.366E+01   -.112E+01 -.408E+00 -.628E+00   -.106E-03 0.177E-03 -.566E-03
   -.310E+02 0.278E+02 -.360E+00   0.297E+02 -.283E+02 0.224E+00   0.123E+01 0.550E+00 0.138E+00   -.106E-03 0.423E-04 -.260E-03
   -.176E+02 0.176E+02 -.157E+02   0.173E+02 -.178E+02 0.140E+02   0.270E+00 0.214E+00 0.173E+01   -.248E-03 -.117E-03 0.318E-03
   -.307E+02 0.295E+02 0.304E+01   0.295E+02 -.300E+02 -.264E+01   0.116E+01 0.514E+00 -.398E+00   -.648E-04 0.271E-04 -.803E-04
   0.785E+00 0.922E+00 -.775E+02   -.868E+00 -.113E+01 0.854E+02   0.842E-01 0.213E+00 -.783E+01   0.153E-04 0.231E-04 0.732E-05
   -.110E+02 -.181E+02 -.347E+02   0.130E+02 0.230E+02 0.380E+02   -.197E+01 -.487E+01 -.337E+01   -.125E-03 -.372E-03 -.478E-04
   -.291E+00 -.298E+00 -.755E+02   0.337E+00 0.348E+00 0.833E+02   -.460E-01 -.493E-01 -.785E+01   0.332E-05 -.534E-05 0.346E-05
   0.905E-02 0.358E+00 -.751E+02   -.869E-02 -.390E+00 0.829E+02   0.146E-03 0.327E-01 -.786E+01   0.308E-05 -.879E-05 -.785E-04
   -.152E+01 -.690E+01 0.556E+02   0.178E+01 0.782E+01 -.627E+02   -.274E+00 -.939E+00 0.703E+01   0.947E-04 0.189E-03 0.630E-03
   -.630E+00 -.236E+00 -.713E+02   0.703E+00 0.296E+00 0.792E+02   -.735E-01 -.595E-01 -.787E+01   0.846E-05 0.654E-05 -.120E-03
   0.196E+02 0.410E+02 -.391E+02   -.223E+02 -.471E+02 0.432E+02   0.266E+01 0.602E+01 -.411E+01   -.393E-04 -.141E-03 0.218E-03
 -----------------------------------------------------------------------------------------------
   -.103E+01 -.211E+01 -.990E+02   -.721E-12 -.206E-12 -.462E-12   0.104E+01 0.212E+01 0.990E+02   -.694E-03 -.431E-02 -.134E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84471      0.68023      0.43224        -0.000039      0.000783     -0.000444
      2.72976      0.59724      7.40416        -0.005100     -0.001140      0.002234
      2.89742      0.69448     14.24469        -0.001692     -0.000226     -0.000144
      1.86824      7.53763      6.39269         0.002225      0.002640      0.001083
      2.00014      7.58043     13.29157        -0.000593      0.000988      0.000691
      1.87107      7.54837     20.21911        -0.000680      0.000257      0.000642
      7.54706      2.10813      0.43639         0.001134      0.000262      0.000288
      7.61329      2.08467      7.37752         0.005443     -0.001223      0.003037
      7.48753      2.11413     14.26633         0.001018     -0.002480     -0.000520
     -2.65899      6.11735      6.37054         0.001180      0.001341     -0.000563
     -2.84849      6.21953     13.26389        -0.000852      0.000691      0.000522
     -2.70455      6.13004     20.21313         0.000628      0.000756      0.000739
      3.94353      5.46934      0.43962         0.000441      0.001441     -0.000129
      3.96862      5.54852      7.38495         0.002213      0.002593     -0.001159
      3.95495      5.46457     14.28286         0.000081      0.004426      0.001689
      0.82359      2.87357      6.41441         0.000933      0.001392      0.002230
      0.77628      2.44850     13.09080         0.000052     -0.008038     -0.007240
      0.82358      2.84006     20.20145         0.000309     -0.000675     -0.001008
      1.94142      7.59219      3.89381         0.000521      0.001361      0.000590
      2.00241      7.56668     10.79968        -0.011053     -0.003773      0.000438
      1.94476      7.58526     17.72047         0.000980      0.000490      0.000594
      2.90388      0.72167      2.93404         0.001224      0.000818     -0.000164
      2.96499      0.74710      9.88624        -0.000913      0.001228      0.001559
      2.87889      0.72130     16.75048        -0.000039      0.001086     -0.000552
     -2.74955      6.14424      3.87459         0.002589      0.000912     -0.000964
     -2.75788      6.14027     10.78017         0.009045     -0.005362     -0.000022
     -2.75005      6.13840     17.71076        -0.000198      0.000339      0.000352
      7.46695      2.14768      2.93669         0.000230      0.001237      0.000601
      7.36803      2.22197      9.85633        -0.000159      0.001603      0.001908
      7.48102      2.18014     16.76425        -0.000762      0.001043      0.000285
      0.82677      2.76757      3.90894         0.000518      0.000360      0.002058
      0.85290      2.98874     10.66751         0.003364      0.007057     -0.005018
      0.82570      2.82661     17.69642         0.000103      0.000655     -0.001062
      3.95261      5.38299      2.94080         0.000674      0.000654      0.000799
      3.94248      5.42869      9.88808         0.000698      0.008442     -0.001905
      3.94135      5.32889     16.77967        -0.000168     -0.003423      0.001145
     -0.84208      4.01898      1.68400         0.001819      0.001363      0.000656
     -0.89307      4.07019      8.60012        -0.000414      0.002534      0.001309
     -0.82346      4.00595     15.45107         0.001973     -0.000547     -0.000236
      5.61920      4.25541      5.13599         0.001071      0.001626     -0.000448
      5.69291      4.17758     12.04927        -0.000327      0.001408     -0.000920
      5.62501      4.24177     18.96934         0.000566      0.000698      0.000934
      1.70900      5.51818      1.69018        -0.000642      0.001323      0.001102
      1.71875      5.55601      8.60763         0.000154      0.003396     -0.002037
      1.71214      5.54637     15.51791        -0.000833      0.002587      0.001964
      3.05883      2.72335      5.15412        -0.000318      0.000552      0.001109
      3.06530      2.69156     11.99595         0.000773      0.002234     -0.001128
      3.06341      2.74340     18.94865        -0.000565      0.000804     -0.000030
     -0.85924      6.98956      1.68178         0.001156     -0.000304      0.000334
     -0.84938      6.98040      8.63718         0.000197      0.002605      0.000061
     -0.86550      6.99381     15.51511        -0.000986     -0.000819      0.001634
      5.64904      1.28316      5.14869         0.001281      0.001552      0.001318
      5.65817      1.25397     12.03776        -0.000963      0.000668     -0.000064
      5.63937      1.27943     18.95543         0.000187      0.000090      0.000346
      5.02755      1.02876      1.64321         0.000982      0.001157     -0.000119
      4.99444      1.03557      8.47125        -0.003504      0.002067     -0.002349
      5.04014      1.02940     15.50234        -0.001099     -0.000089     -0.000191
     -0.25055      7.24659      5.09809         0.001891      0.002047      0.002302
     -0.14829      7.18906     12.04501        -0.006277      0.000810      0.006507
     -0.24686      7.23878     18.91427         0.000183      0.000492     -0.000309
      6.14950      3.83219      1.63408         0.000714      0.001052     -0.000228
      6.11994      3.84240      8.45162         0.002940     -0.001669     -0.001680
      6.15209      3.86702     15.46062         0.001175      0.000237     -0.001660
     -1.36826      4.41181      5.08648         0.001191      0.000323      0.001071
     -1.35053      4.53818     12.11777         0.001923     -0.004806      0.005652
     -1.36913      4.43138     18.94038         0.000125      0.000490      0.000512
      3.15216      3.39799      1.64082         0.000126      0.000871      0.000251
      3.16223      3.44091      8.54197         0.001344      0.005425      0.001382
      3.10241      3.39169     15.41921        -0.001876      0.001636     -0.003655
      1.62230      4.84991      5.10067         0.000844      0.000356      0.000729
      1.60495      4.75352     12.27185        -0.000177     -0.000379      0.005572
      1.61556      4.86238     18.94341        -0.000371     -0.000118      0.000877
      4.77639      8.26592      1.91255         0.000441      0.000811      0.000542
      4.73332      8.22016      9.09339        -0.000082      0.002871      0.010582
      4.76685      8.26524     15.85606        -0.000456     -0.000097      0.000399
      4.77744      8.25474      5.36731         0.001116      0.001225     -0.000027
      0.08105      0.24401     11.85930        -0.006610     -0.013652     -0.009913
      4.77655      8.26442     19.16322        -0.000025      0.000036     -0.000228
      1.19331      2.06470      1.66220         0.000307      0.000785      0.000459
      1.18420      2.03729      8.56073        -0.000491      0.000417      0.001766
      1.17115      2.02139     15.52062        -0.000871     -0.000474     -0.002445
      3.57567      6.19318      5.10181         0.000498      0.001460     -0.000180
      3.55961      6.12368     12.12098        -0.000178      0.003456      0.000908
      3.57401      6.19038     18.96650        -0.000001      0.000034      0.000293
      2.38486      8.26838      1.66243         0.000387      0.000915      0.000341
      7.10438      0.02271      8.53381        -0.003347      0.001794      0.003611
      7.18771      0.01053     15.54508        -0.000493     -0.000063      0.000585
     -2.38836      8.26549      5.09180         0.000932      0.001086     -0.000222
     -2.16471      8.24471     12.04895        -0.004594     -0.000325      0.000550
     -2.37763      8.26796     18.95985         0.000100      0.000723     -0.000022
      5.96877      6.19464      1.65765         0.000260      0.000795      0.000214
     -3.45665      6.18574      8.51138         0.008567     -0.001704      0.001286
      5.94192      6.22336     15.53672         0.000014      0.000225      0.000256
      8.35642      2.05189      5.09564         0.000216      0.000680      0.000453
      7.97607      2.27512     12.04702         0.002722     -0.004308      0.001277
      8.35347      2.07016     18.96250        -0.000014      0.000279      0.000001
      0.01190      5.51426      6.83497         0.001471      0.000914      0.000668
      0.00984      5.57946     13.85211        -0.000407      0.000577      0.001697
      0.00201      5.52003     20.69396         0.000323      0.001013      0.000401
      4.75646      2.78202      6.78637        -0.000223      0.003701     -0.000074
      4.74260      2.73377     13.78811        -0.000329      0.000278     -0.001173
      4.77175      2.74856     20.66577         0.000064      0.000557      0.000093
      4.77853      2.75259      3.38200         0.000803      0.000877     -0.000132
      4.75559      2.74643     10.25335         0.000833      0.000376      0.000716
      4.77533      2.78135     17.25673        -0.000314      0.001073     -0.000465
     -0.00382      5.51247      3.36930         0.000238      0.001434      0.000711
      0.04851      5.44244     10.30183         0.000831      0.002250      0.002692
     -0.00301      5.49319     17.24319        -0.000076     -0.000337      0.000731
      3.67478      0.24744      1.67224         0.000276      0.002937      0.001946
      3.65971      0.23262      8.59257         0.000060      0.000394     -0.000600
      3.68487      0.25505     15.51575        -0.000759      0.002531      0.002897
      1.10474      8.02261      5.12738         0.000105      0.002914      0.002542
      1.18622      8.00278     12.04217        -0.003395      0.000108     -0.001104
      1.10566      8.02076     18.95532        -0.000305      0.001401      0.001253
      7.50097      3.04872      1.67199        -0.000196      0.000083      0.001148
      7.47608      3.07679      8.56016        -0.000928      0.003283      0.001104
      7.49086      3.06808     15.49835        -0.001206     -0.000075      0.001898
     -2.71038      5.20807      5.11021         0.001649      0.000786      0.000678
     -2.74239      5.25989     12.05253         0.000547     -0.003010     -0.002573
     -2.72115      5.21452     18.96182         0.000042     -0.000157      0.001009
      3.15447      4.96010      1.67733         0.001141      0.000397      0.001555
      3.16666      5.00424      8.59538         0.002802      0.002498     -0.001143
      3.14170      4.95054     15.50860         0.000743      0.000158      0.001121
      1.61354      3.28776      5.14024         0.001617      0.001042      0.001015
      1.60857      3.21862     11.99928         0.003930      0.000314     -0.002266
      1.61666      3.29950     18.95126         0.000918      0.000175      0.000880
      4.76703      8.22820      6.34484         0.000989      0.000331     -0.002944
      0.40773      1.07047     12.37513        -0.003247     -0.012088     -0.020534
     -4.76958      8.27071     20.14203         0.000215      0.000568      0.000442
      4.77649      8.26180      2.89079         0.000465      0.000904      0.001309
      0.13113      0.40377     10.86351        -0.010910     -0.026338     -0.022016
     -4.77570      8.27312     16.83561         0.000352      0.000891      0.002429
      4.39756      7.45735      9.61191        -0.014132     -0.039918     -0.009554
 -----------------------------------------------------------------------------------
    total drift:                                0.006144      0.002508     -0.001542


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69521054 eV

  energy  without entropy=     -941.69521054  energy(sigma->0) =     -941.69521054
 
 d Force =-0.8764155E-03[-0.914E-03,-0.838E-03]  d Energy =-0.8741541E-03-0.226E-05
 d Force =-0.2528584E+00[-0.253E+00,-0.253E+00]  d Ewald  =-0.2528643E+00 0.588E-05


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


    POTLOK:  cpu time    0.08: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.51826     -4.25314     -0.16070
     -4.25314    -51.32730      0.13373
     -0.16070      0.13373    -49.80297
  FORCES: max atom, RMS     0.043410    0.006559
  FORCE total and by dimension    0.075644    0.039918
  Stress total and by dimension   86.632068   51.327302
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.276E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7794
 eigenvalue spectrum of G is  0.2236  1.3353


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


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

 real space projection operators:
  total allocation   :      61449.80 KBytes
  max/ min on nodes  :       5758.05       4789.30

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.84: real time    9.89


----------------------------------------- Iteration   22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.3267059E-03  (-0.1589888E-01)
 number of electron     864.0000030 magnetization 
 augmentation part      122.8835057 magnetization 

 Broyden mixing:
  rms(total) = 0.78466E-02    rms(broyden)= 0.77913E-02
  rms(prec ) = 0.80102E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.17416570
  -Hartree energ DENC   =    -17322.40962704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95580682
  PAW double counting   =    101783.65254745  -101780.17962029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.60887906
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69553733 eV

  energy without entropy =     -941.69553733  energy(sigma->0) =     -941.69553733


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




----------------------------------------- Iteration   22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3337600E-03  (-0.3734713E-03)
 number of electron     864.0000030 magnetization 
 augmentation part      122.8834744 magnetization 

 Broyden mixing:
  rms(total) = 0.40949E-02    rms(broyden)= 0.40817E-02
  rms(prec ) = 0.42706E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9557
  0.9557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.17416570
  -Hartree energ DENC   =    -17322.40020025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95536642
  PAW double counting   =    101783.28876758  -101779.81613967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61789996
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69587109 eV

  energy without entropy =     -941.69587109  energy(sigma->0) =     -941.69587109


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




----------------------------------------- Iteration   22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  4840
 total energy-change (2. order) : 0.2729638E-04  (-0.1070190E-04)
 number of electron     864.0000030 magnetization 
 augmentation part      122.8835314 magnetization 

 Broyden mixing:
  rms(total) = 0.25605E-02    rms(broyden)= 0.25589E-02
  rms(prec ) = 0.26754E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6365
  1.0278  2.2451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.17416570
  -Hartree energ DENC   =    -17322.38617419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95469683
  PAW double counting   =    101783.05749257  -101779.58522399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63086980
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69584380 eV

  energy without entropy =     -941.69584380  energy(sigma->0) =     -941.69584380


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




----------------------------------------- Iteration   22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.5451177E-05  (-0.8162441E-05)
 number of electron     864.0000030 magnetization 
 augmentation part      122.8836119 magnetization 

 Broyden mixing:
  rms(total) = 0.77192E-03    rms(broyden)= 0.77078E-03
  rms(prec ) = 0.81942E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4019
  2.2495  0.9781  0.9781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.17416570
  -Hartree energ DENC   =    -17322.37319613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95433290
  PAW double counting   =    101782.66690968  -101779.19540655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64271303
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69583834 eV

  energy without entropy =     -941.69583834  energy(sigma->0) =     -941.69583834


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




----------------------------------------- Iteration   22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.68
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.10

 eigenvalue-minimisations  :  3542
 total energy-change (2. order) : 0.2133384E-05  (-0.4366723E-06)
 number of electron     864.0000030 magnetization 
 augmentation part      122.8836011 magnetization 

 Broyden mixing:
  rms(total) = 0.32002E-03    rms(broyden)= 0.31988E-03
  rms(prec ) = 0.33923E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4016
  2.3188  1.1846  1.1846  0.9182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.17416570
  -Hartree energ DENC   =    -17322.37519817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95450230
  PAW double counting   =    101782.66240722  -101779.19096320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64081913
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69583621 eV

  energy without entropy =     -941.69583621  energy(sigma->0) =     -941.69583621


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




----------------------------------------- Iteration   22(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.51: real time    0.51
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.87: real time    0.88

 eigenvalue-minimisations  :  2650
 total energy-change (2. order) : 0.1155422E-07  (-0.2116474E-06)
 number of electron     864.0000030 magnetization 
 augmentation part      122.8836011 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.17416570
  -Hartree energ DENC   =    -17322.37616418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95460178
  PAW double counting   =    101782.65314472  -101779.18172955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63992375
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69583620 eV

  energy without entropy =     -941.69583620  energy(sigma->0) =     -941.69583620


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2488       2 -71.6244       3 -71.5851       4 -71.3753       5 -71.8005
       6 -71.2424       7 -71.2387       8 -71.6158       9 -71.6139      10 -71.4090
      11 -71.7567      12 -71.2562      13 -71.2511      14 -71.5194      15 -71.5946
      16 -71.3744      17 -72.0984      18 -71.2422      19 -71.3329      20 -71.8079
      21 -71.3077      22 -71.2338      23 -71.6437      24 -71.4541      25 -71.3437
      26 -71.7276      27 -71.3176      28 -71.2262      29 -71.7027      30 -71.4353
      31 -71.3337      32 -71.7617      33 -71.3232      34 -71.2359      35 -71.7076
      36 -71.4518      37 -71.4650      38 -71.8122      39 -71.7830      40 -71.6079
      41 -72.0507      42 -71.5189      43 -71.4701      44 -71.7549      45 -71.7478
      46 -71.6134      47 -71.9804      48 -71.5163      49 -71.4685      50 -71.8118
      51 -71.7775      52 -71.5865      53 -72.1174      54 -71.5034      55 -71.4447
      56 -71.8589      57 -71.7138      58 -71.5602      59 -72.1326      60 -71.4881
      61 -71.4409      62 -71.8173      63 -71.7001      64 -71.5564      65 -72.0633
      66 -71.4982      67 -71.4496      68 -71.7728      69 -71.7391      70 -71.5724
      71 -72.0608      72 -71.4935      73 -70.9213      74 -71.4967      75 -71.0927
      76 -71.0782      77 -73.4874      78 -70.9747      79 -44.3445      80 -44.9062
      81 -44.6906      82 -44.4495      83 -45.2645      84 -44.3771      85 -44.3162
      86 -44.7401      87 -44.5272      88 -44.4600      89 -44.9506      90 -44.3797
      91 -44.3182      92 -44.8105      93 -44.5362      94 -44.4452      95 -45.0840
      96 -44.3690      97 -44.8637      98 -44.9149      99 -44.6445     100 -44.7162
     101 -45.0354     102 -44.5676     103 -44.7086     104 -45.0855     105 -44.8070
     106 -44.6134     107 -45.0434     108 -44.7283     109 -86.2837     110 -86.6641
     111 -86.5586     112 -86.3971     113 -86.8852     114 -86.3218     115 -86.2797
     116 -86.6615     117 -86.5646     118 -86.4131     119 -86.8235     120 -86.3321
     121 -86.2868     122 -86.6328     123 -86.5658     124 -86.4111     125 -86.9145
     126 -86.3306     127 -35.8299     128 -36.6388     129 -35.6920     130 -35.6500
     131 -36.5611     132 -35.7218     133 -36.2843
 
 
 
 E-fermi :   2.2578     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3787      2.00000
      2     -36.2286      2.00000
      3     -36.1960      2.00000
      4     -36.1582      2.00000
      5     -36.1508      2.00000
      6     -36.0908      2.00000
      7     -36.0474      2.00000
      8     -36.0201      2.00000
      9     -35.9719      2.00000
     10     -35.9343      2.00000
     11     -35.9169      2.00000
     12     -35.8676      2.00000
     13     -35.8486      2.00000
     14     -35.8464      2.00000
     15     -35.8162      2.00000
     16     -35.8102      2.00000
     17     -35.7582      2.00000
     18     -35.7303      2.00000
     19     -35.6868      2.00000
     20     -35.6624      2.00000
     21     -35.6537      2.00000
     22     -35.5839      2.00000
     23     -35.5737      2.00000
     24     -35.5692      2.00000
     25     -35.5045      2.00000
     26     -35.5014      2.00000
     27     -35.4937      2.00000
     28     -35.4673      2.00000
     29     -35.4436      2.00000
     30     -35.4407      2.00000
     31     -18.6307      2.00000
     32     -18.5832      2.00000
     33     -18.5484      2.00000
     34     -18.4009      2.00000
     35     -18.3577      2.00000
     36     -18.3016      2.00000
     37     -18.2747      2.00000
     38     -18.2502      2.00000
     39     -18.2367      2.00000
     40     -18.1899      2.00000
     41     -18.1315      2.00000
     42     -18.0817      2.00000
     43     -18.0709      2.00000
     44     -18.0685      2.00000
     45     -18.0128      2.00000
     46     -18.0057      2.00000
     47     -17.9790      2.00000
     48     -17.8973      2.00000
     49     -17.8948      2.00000
     50     -17.6743      2.00000
     51     -17.5698      2.00000
     52     -17.5204      2.00000
     53     -17.5172      2.00000
     54     -17.4733      2.00000
     55     -17.4332      2.00000
     56     -17.4155      2.00000
     57     -17.3930      2.00000
     58     -17.3569      2.00000
     59     -17.3419      2.00000
     60     -17.3205      2.00000
     61     -17.3003      2.00000
     62     -17.2892      2.00000
     63     -17.2845      2.00000
     64     -17.2607      2.00000
     65     -17.2409      2.00000
     66     -17.2292      2.00000
     67     -17.1967      2.00000
     68     -17.1780      2.00000
     69     -17.1697      2.00000
     70     -17.1586      2.00000
     71     -17.1528      2.00000
     72     -17.1424      2.00000
     73     -17.1329      2.00000
     74     -17.1306      2.00000
     75     -17.1080      2.00000
     76     -17.0979      2.00000
     77     -17.0885      2.00000
     78     -17.0750      2.00000
     79     -17.0591      2.00000
     80     -17.0548      2.00000
     81     -17.0504      2.00000
     82     -17.0339      2.00000
     83     -17.0220      2.00000
     84     -17.0062      2.00000
     85     -17.0008      2.00000
     86     -16.9875      2.00000
     87     -16.9816      2.00000
     88     -16.9711      2.00000
     89     -16.9628      2.00000
     90     -16.9595      2.00000
     91     -16.9525      2.00000
     92     -16.9468      2.00000
     93     -16.9410      2.00000
     94     -16.9244      2.00000
     95     -16.9066      2.00000
     96     -16.9002      2.00000
     97     -16.8815      2.00000
     98     -16.8753      2.00000
     99     -16.8700      2.00000
    100     -16.8578      2.00000
    101     -16.8423      2.00000
    102     -16.8401      2.00000
    103     -16.8269      2.00000
    104     -16.8245      2.00000
    105     -16.8158      2.00000
    106     -16.8073      2.00000
    107     -16.7968      2.00000
    108     -16.7851      2.00000
    109     -16.7786      2.00000
    110     -16.7577      2.00000
    111     -16.7492      2.00000
    112     -16.7381      2.00000
    113     -16.7144      2.00000
    114     -16.7116      2.00000
    115     -16.7088      2.00000
    116     -16.7051      2.00000
    117     -16.6907      2.00000
    118     -16.6885      2.00000
    119     -16.6734      2.00000
    120     -16.6614      2.00000
    121     -16.6466      2.00000
    122     -16.6338      2.00000
    123     -16.6090      2.00000
    124     -16.6058      2.00000
    125     -16.6017      2.00000
    126     -16.5873      2.00000
    127     -16.5766      2.00000
    128     -16.5734      2.00000
    129     -16.5545      2.00000
    130     -16.5531      2.00000
    131     -16.5403      2.00000
    132     -16.4966      2.00000
    133     -16.4950      2.00000
    134     -16.4656      2.00000
    135     -16.4308      2.00000
    136     -16.4300      2.00000
    137     -16.4114      2.00000
    138     -16.3630      2.00000
    139     -16.3553      2.00000
    140     -15.7576      2.00000
    141     -15.6920      2.00000
    142     -15.6796      2.00000
    143     -15.6512      2.00000
    144     -15.5636      2.00000
    145     -15.5125      2.00000
    146     -15.4661      2.00000
    147     -15.4630      2.00000
    148     -15.4460      2.00000
    149     -15.4357      2.00000
    150     -15.4036      2.00000
    151     -15.3806      2.00000
    152     -15.3538      2.00000
    153     -15.3480      2.00000
    154     -15.3440      2.00000
    155     -15.3301      2.00000
    156     -15.3262      2.00000
    157     -15.2914      2.00000
    158     -15.2658      2.00000
    159     -15.2628      2.00000
    160     -15.2325      2.00000
    161     -15.2065      2.00000
    162     -15.1930      2.00000
    163     -15.1877      2.00000
    164     -15.1816      2.00000
    165     -15.1801      2.00000
    166     -15.1655      2.00000
    167     -15.1461      2.00000
    168     -15.1351      2.00000
    169     -15.1283      2.00000
    170     -15.1206      2.00000
    171     -15.1017      2.00000
    172     -15.0982      2.00000
    173     -15.0751      2.00000
    174     -15.0701      2.00000
    175     -15.0690      2.00000
    176     -15.0164      2.00000
    177     -15.0025      2.00000
    178     -15.0008      2.00000
    179     -14.9798      2.00000
    180     -14.9726      2.00000
    181     -14.9697      2.00000
    182     -14.9415      2.00000
    183     -14.9384      2.00000
    184     -14.9338      2.00000
    185     -14.9299      2.00000
    186     -14.9031      2.00000
    187     -14.8757      2.00000
    188     -14.8703      2.00000
    189     -14.8418      2.00000
    190     -14.8385      2.00000
    191     -14.8365      2.00000
    192     -14.7744      2.00000
    193     -14.7700      2.00000
    194     -14.7555      2.00000
    195     -14.6602      2.00000
    196     -14.6330      2.00000
    197     -14.5380      2.00000
    198     -14.4693      2.00000
    199      -6.2414      2.00000
    200      -5.4935      2.00000
    201      -5.2205      2.00000
    202      -5.1761      2.00000
    203      -5.1751      2.00000
    204      -5.1075      2.00000
    205      -5.0090      2.00000
    206      -4.9886      2.00000
    207      -4.9547      2.00000
    208      -4.9110      2.00000
    209      -4.9023      2.00000
    210      -4.8253      2.00000
    211      -4.7704      2.00000
    212      -4.7578      2.00000
    213      -4.6788      2.00000
    214      -4.6718      2.00000
    215      -4.6560      2.00000
    216      -4.6028      2.00000
    217      -4.6011      2.00000
    218      -3.3746      2.00000
    219      -3.3199      2.00000
    220      -3.3023      2.00000
    221      -3.2148      2.00000
    222      -3.1554      2.00000
    223      -3.0995      2.00000
    224      -3.0822      2.00000
    225      -3.0631      2.00000
    226      -3.0542      2.00000
    227      -2.9805      2.00000
    228      -2.9653      2.00000
    229      -2.9629      2.00000
    230      -2.9305      2.00000
    231      -2.9170      2.00000
    232      -2.9062      2.00000
    233      -2.8718      2.00000
    234      -2.8578      2.00000
    235      -2.8537      2.00000
    236      -2.8317      2.00000
    237      -2.8180      2.00000
    238      -2.7983      2.00000
    239      -2.7854      2.00000
    240      -2.7731      2.00000
    241      -2.7637      2.00000
    242      -2.7470      2.00000
    243      -2.7291      2.00000
    244      -2.7085      2.00000
    245      -2.6768      2.00000
    246      -2.6618      2.00000
    247      -2.6420      2.00000
    248      -2.6396      2.00000
    249      -2.6286      2.00000
    250      -2.6119      2.00000
    251      -2.6029      2.00000
    252      -2.5890      2.00000
    253      -2.5497      2.00000
    254      -2.5343      2.00000
    255      -2.5209      2.00000
    256      -2.5120      2.00000
    257      -2.4969      2.00000
    258      -2.4806      2.00000
    259      -2.4606      2.00000
    260      -2.4543      2.00000
    261      -2.3964      2.00000
    262      -2.3844      2.00000
    263      -2.3791      2.00000
    264      -2.3573      2.00000
    265      -2.3528      2.00000
    266      -2.3372      2.00000
    267      -2.3080      2.00000
    268      -2.2957      2.00000
    269      -2.2887      2.00000
    270      -2.2072      2.00000
    271      -2.2031      2.00000
    272      -2.1982      2.00000
    273      -2.1782      2.00000
    274      -2.1742      2.00000
    275      -2.1686      2.00000
    276      -1.9475      2.00000
    277      -1.6413      2.00000
    278      -1.3348      2.00000
    279      -1.2889      2.00000
    280      -1.2510      2.00000
    281      -1.0783      2.00000
    282      -1.0661      2.00000
    283      -1.0148      2.00000
    284      -0.9704      2.00000
    285      -0.9212      2.00000
    286      -0.9123      2.00000
    287      -0.8816      2.00000
    288      -0.8659      2.00000
    289      -0.8497      2.00000
    290      -0.8260      2.00000
    291      -0.7579      2.00000
    292      -0.7532      2.00000
    293      -0.7179      2.00000
    294      -0.7130      2.00000
    295      -0.6834      2.00000
    296      -0.6538      2.00000
    297      -0.6401      2.00000
    298      -0.6250      2.00000
    299      -0.6079      2.00000
    300      -0.5895      2.00000
    301      -0.5756      2.00000
    302      -0.5634      2.00000
    303      -0.5539      2.00000
    304      -0.5365      2.00000
    305      -0.5182      2.00000
    306      -0.4986      2.00000
    307      -0.4512      2.00000
    308      -0.4364      2.00000
    309      -0.4141      2.00000
    310      -0.4102      2.00000
    311      -0.4043      2.00000
    312      -0.3919      2.00000
    313      -0.3855      2.00000
    314      -0.3784      2.00000
    315      -0.3706      2.00000
    316      -0.3562      2.00000
    317      -0.3172      2.00000
    318      -0.3097      2.00000
    319      -0.2938      2.00000
    320      -0.2845      2.00000
    321      -0.2652      2.00000
    322      -0.2584      2.00000
    323      -0.2330      2.00000
    324      -0.2289      2.00000
    325      -0.1920      2.00000
    326      -0.1837      2.00000
    327      -0.1343      2.00000
    328      -0.1299      2.00000
    329      -0.1199      2.00000
    330      -0.1132      2.00000
    331      -0.1021      2.00000
    332      -0.0974      2.00000
    333      -0.0780      2.00000
    334      -0.0675      2.00000
    335      -0.0362      2.00000
    336      -0.0083      2.00000
    337      -0.0012      2.00000
    338       0.0179      2.00000
    339       0.0642      2.00000
    340       0.0749      2.00000
    341       0.0971      2.00000
    342       0.1453      2.00000
    343       0.1510      2.00000
    344       0.1571      2.00000
    345       0.1752      2.00000
    346       0.2077      2.00000
    347       0.2209      2.00000
    348       0.2263      2.00000
    349       0.2602      2.00000
    350       0.2652      2.00000
    351       0.2700      2.00000
    352       0.2759      2.00000
    353       0.2836      2.00000
    354       0.3080      2.00000
    355       0.3611      2.00000
    356       0.3672      2.00000
    357       0.3780      2.00000
    358       0.3899      2.00000
    359       0.4002      2.00000
    360       0.4311      2.00000
    361       0.4378      2.00000
    362       0.4438      2.00000
    363       0.5074      2.00000
    364       0.5111      2.00000
    365       0.5572      2.00000
    366       0.6348      2.00000
    367       0.6375      2.00000
    368       0.7392      2.00000
    369       0.7672      2.00000
    370       0.7950      2.00000
    371       0.8745      2.00000
    372       0.8964      2.00000
    373       0.9197      2.00000
    374       0.9780      2.00000
    375       0.9924      2.00000
    376       1.0032      2.00000
    377       1.0213      2.00000
    378       1.0306      2.00000
    379       1.0596      2.00000
    380       1.0634      2.00000
    381       1.0893      2.00000
    382       1.1056      2.00000
    383       1.1307      2.00000
    384       1.1539      2.00000
    385       1.1655      2.00000
    386       1.1719      2.00000
    387       1.1920      2.00000
    388       1.1996      2.00000
    389       1.2116      2.00000
    390       1.2301      2.00000
    391       1.2532      2.00000
    392       1.2733      2.00000
    393       1.2831      2.00000
    394       1.2963      2.00000
    395       1.3087      2.00000
    396       1.3166      2.00000
    397       1.3377      2.00000
    398       1.3592      2.00000
    399       1.3983      2.00000
    400       1.4169      2.00000
    401       1.4268      2.00000
    402       1.4430      2.00000
    403       1.4482      2.00000
    404       1.4673      2.00000
    405       1.4726      2.00000
    406       1.4758      2.00000
    407       1.4976      2.00000
    408       1.5117      2.00000
    409       1.5226      2.00000
    410       1.5591      2.00000
    411       1.5672      2.00000
    412       1.5747      2.00000
    413       1.6004      2.00000
    414       1.6100      2.00000
    415       1.6295      2.00000
    416       1.6406      2.00000
    417       1.6580      2.00000
    418       1.6875      2.00000
    419       1.7039      2.00000
    420       1.7258      2.00000
    421       1.7304      2.00000
    422       1.7609      2.00000
    423       1.7656      2.00000
    424       1.8214      2.00000
    425       1.8277      2.00000
    426       1.8481      2.00000
    427       1.9001      2.00000
    428       1.9010      2.00000
    429       1.9235      2.00000
    430       1.9762      2.00000
    431       1.9817      2.00000
    432       1.9955      2.00000
    433       7.0183      0.00000
    434       7.6780      0.00000
    435       7.7316      0.00000
    436       8.1143      0.00000
    437       8.1598      0.00000
    438       8.2577      0.00000
    439       8.3631      0.00000
    440       8.4186      0.00000
    441       8.4421      0.00000
    442       8.4881      0.00000
    443       8.5135      0.00000
    444       8.5349      0.00000
    445       8.5691      0.00000
    446       8.5893      0.00000
    447       8.6075      0.00000
    448       8.6346      0.00000
    449       8.7002      0.00000
    450       8.7038      0.00000
    451       8.7360      0.00000
    452       8.7529      0.00000
    453       8.7693      0.00000
    454       8.7983      0.00000
    455       8.8361      0.00000
    456       8.8503      0.00000
    457       8.8795      0.00000
    458       8.8914      0.00000
    459       8.9157      0.00000
    460       8.9286      0.00000
    461       8.9335      0.00000
    462       8.9382      0.00000
    463       8.9635      0.00000
    464       8.9722      0.00000
    465       8.9876      0.00000
    466       8.9953      0.00000
    467       9.0310      0.00000
    468       9.0523      0.00000
    469       9.0757      0.00000
    470       9.1067      0.00000
    471       9.1337      0.00000
    472       9.1799      0.00000
    473       9.1902      0.00000
    474       9.2108      0.00000
    475       9.2186      0.00000
    476       9.2320      0.00000
    477       9.2341      0.00000
    478       9.2619      0.00000
    479       9.2685      0.00000
    480       9.2919      0.00000
    481       9.2975      0.00000
    482       9.3013      0.00000
    483       9.3133      0.00000
    484       9.3268      0.00000
    485       9.3551      0.00000
    486       9.3839      0.00000
    487       9.3919      0.00000
    488       9.4135      0.00000
    489       9.4336      0.00000
    490       9.4435      0.00000
    491       9.4625      0.00000
    492       9.4678      0.00000
    493       9.4802      0.00000
    494       9.4870      0.00000
    495       9.5049      0.00000
    496       9.5179      0.00000
    497       9.5265      0.00000
    498       9.5530      0.00000
    499       9.5615      0.00000
    500       9.5917      0.00000
    501       9.6095      0.00000
    502       9.6175      0.00000
    503       9.6267      0.00000
    504       9.6412      0.00000
    505       9.6526      0.00000
    506       9.6656      0.00000
    507       9.6777      0.00000
    508       9.6822      0.00000
    509       9.6868      0.00000
    510       9.7143      0.00000
    511       9.7241      0.00000
    512       9.7342      0.00000
    513       9.7592      0.00000
    514       9.7634      0.00000
    515       9.7816      0.00000
    516       9.7975      0.00000
    517       9.8064      0.00000
    518       9.8117      0.00000
    519       9.8275      0.00000
    520       9.8456      0.00000
    521       9.8547      0.00000
    522       9.8730      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3787      2.00000
      2     -36.2286      2.00000
      3     -36.1960      2.00000
      4     -36.1582      2.00000
      5     -36.1508      2.00000
      6     -36.0908      2.00000
      7     -36.0474      2.00000
      8     -36.0201      2.00000
      9     -35.9719      2.00000
     10     -35.9343      2.00000
     11     -35.9169      2.00000
     12     -35.8676      2.00000
     13     -35.8486      2.00000
     14     -35.8464      2.00000
     15     -35.8162      2.00000
     16     -35.8102      2.00000
     17     -35.7582      2.00000
     18     -35.7303      2.00000
     19     -35.6868      2.00000
     20     -35.6624      2.00000
     21     -35.6537      2.00000
     22     -35.5839      2.00000
     23     -35.5737      2.00000
     24     -35.5692      2.00000
     25     -35.5045      2.00000
     26     -35.5014      2.00000
     27     -35.4937      2.00000
     28     -35.4673      2.00000
     29     -35.4436      2.00000
     30     -35.4407      2.00000
     31     -18.6617      2.00000
     32     -18.6086      2.00000
     33     -18.5060      2.00000
     34     -18.4269      2.00000
     35     -18.3456      2.00000
     36     -18.3291      2.00000
     37     -18.2671      2.00000
     38     -18.2468      2.00000
     39     -18.2060      2.00000
     40     -18.1569      2.00000
     41     -18.1225      2.00000
     42     -18.0858      2.00000
     43     -18.0824      2.00000
     44     -18.0510      2.00000
     45     -18.0250      2.00000
     46     -18.0093      2.00000
     47     -17.9758      2.00000
     48     -17.9195      2.00000
     49     -17.8651      2.00000
     50     -17.6337      2.00000
     51     -17.6019      2.00000
     52     -17.5083      2.00000
     53     -17.4951      2.00000
     54     -17.4685      2.00000
     55     -17.4498      2.00000
     56     -17.4343      2.00000
     57     -17.3834      2.00000
     58     -17.3613      2.00000
     59     -17.3333      2.00000
     60     -17.3168      2.00000
     61     -17.3052      2.00000
     62     -17.2805      2.00000
     63     -17.2677      2.00000
     64     -17.2565      2.00000
     65     -17.2296      2.00000
     66     -17.2213      2.00000
     67     -17.2044      2.00000
     68     -17.2021      2.00000
     69     -17.1798      2.00000
     70     -17.1641      2.00000
     71     -17.1546      2.00000
     72     -17.1413      2.00000
     73     -17.1348      2.00000
     74     -17.1283      2.00000
     75     -17.1155      2.00000
     76     -17.1095      2.00000
     77     -17.0987      2.00000
     78     -17.0774      2.00000
     79     -17.0676      2.00000
     80     -17.0599      2.00000
     81     -17.0547      2.00000
     82     -17.0314      2.00000
     83     -17.0256      2.00000
     84     -17.0197      2.00000
     85     -17.0045      2.00000
     86     -16.9896      2.00000
     87     -16.9820      2.00000
     88     -16.9768      2.00000
     89     -16.9670      2.00000
     90     -16.9622      2.00000
     91     -16.9521      2.00000
     92     -16.9419      2.00000
     93     -16.9374      2.00000
     94     -16.9261      2.00000
     95     -16.9104      2.00000
     96     -16.8998      2.00000
     97     -16.8885      2.00000
     98     -16.8761      2.00000
     99     -16.8591      2.00000
    100     -16.8447      2.00000
    101     -16.8413      2.00000
    102     -16.8361      2.00000
    103     -16.8320      2.00000
    104     -16.8222      2.00000
    105     -16.8201      2.00000
    106     -16.8079      2.00000
    107     -16.7960      2.00000
    108     -16.7764      2.00000
    109     -16.7695      2.00000
    110     -16.7634      2.00000
    111     -16.7497      2.00000
    112     -16.7400      2.00000
    113     -16.7317      2.00000
    114     -16.7227      2.00000
    115     -16.7156      2.00000
    116     -16.7120      2.00000
    117     -16.7020      2.00000
    118     -16.6799      2.00000
    119     -16.6667      2.00000
    120     -16.6539      2.00000
    121     -16.6319      2.00000
    122     -16.6262      2.00000
    123     -16.6089      2.00000
    124     -16.6035      2.00000
    125     -16.6001      2.00000
    126     -16.5862      2.00000
    127     -16.5834      2.00000
    128     -16.5707      2.00000
    129     -16.5587      2.00000
    130     -16.5507      2.00000
    131     -16.5381      2.00000
    132     -16.5106      2.00000
    133     -16.4850      2.00000
    134     -16.4693      2.00000
    135     -16.4428      2.00000
    136     -16.4150      2.00000
    137     -16.3975      2.00000
    138     -16.3769      2.00000
    139     -16.3573      2.00000
    140     -15.7511      2.00000
    141     -15.7070      2.00000
    142     -15.6841      2.00000
    143     -15.6096      2.00000
    144     -15.5523      2.00000
    145     -15.5118      2.00000
    146     -15.4936      2.00000
    147     -15.4813      2.00000
    148     -15.4468      2.00000
    149     -15.4154      2.00000
    150     -15.4080      2.00000
    151     -15.3813      2.00000
    152     -15.3731      2.00000
    153     -15.3600      2.00000
    154     -15.3386      2.00000
    155     -15.3241      2.00000
    156     -15.3107      2.00000
    157     -15.2913      2.00000
    158     -15.2673      2.00000
    159     -15.2551      2.00000
    160     -15.2326      2.00000
    161     -15.2217      2.00000
    162     -15.2090      2.00000
    163     -15.1978      2.00000
    164     -15.1903      2.00000
    165     -15.1794      2.00000
    166     -15.1546      2.00000
    167     -15.1525      2.00000
    168     -15.1451      2.00000
    169     -15.1280      2.00000
    170     -15.1193      2.00000
    171     -15.0943      2.00000
    172     -15.0800      2.00000
    173     -15.0679      2.00000
    174     -15.0622      2.00000
    175     -15.0578      2.00000
    176     -15.0490      2.00000
    177     -15.0232      2.00000
    178     -15.0127      2.00000
    179     -15.0050      2.00000
    180     -14.9787      2.00000
    181     -14.9619      2.00000
    182     -14.9533      2.00000
    183     -14.9378      2.00000
    184     -14.9247      2.00000
    185     -14.9011      2.00000
    186     -14.8965      2.00000
    187     -14.8764      2.00000
    188     -14.8639      2.00000
    189     -14.8439      2.00000
    190     -14.8375      2.00000
    191     -14.8034      2.00000
    192     -14.7835      2.00000
    193     -14.7675      2.00000
    194     -14.7457      2.00000
    195     -14.6461      2.00000
    196     -14.6228      2.00000
    197     -14.5271      2.00000
    198     -14.4734      2.00000
    199      -6.2506      2.00000
    200      -5.3837      2.00000
    201      -5.2847      2.00000
    202      -5.2004      2.00000
    203      -5.1224      2.00000
    204      -5.0519      2.00000
    205      -5.0237      2.00000
    206      -4.9925      2.00000
    207      -4.9521      2.00000
    208      -4.9193      2.00000
    209      -4.9033      2.00000
    210      -4.8202      2.00000
    211      -4.8016      2.00000
    212      -4.7760      2.00000
    213      -4.7133      2.00000
    214      -4.6851      2.00000
    215      -4.6670      2.00000
    216      -4.6135      2.00000
    217      -4.5464      2.00000
    218      -3.5846      2.00000
    219      -3.4238      2.00000
    220      -3.3459      2.00000
    221      -3.2659      2.00000
    222      -3.1561      2.00000
    223      -3.1406      2.00000
    224      -3.1216      2.00000
    225      -3.1079      2.00000
    226      -3.0771      2.00000
    227      -3.0326      2.00000
    228      -3.0098      2.00000
    229      -2.9773      2.00000
    230      -2.9738      2.00000
    231      -2.9514      2.00000
    232      -2.9246      2.00000
    233      -2.9092      2.00000
    234      -2.8764      2.00000
    235      -2.8442      2.00000
    236      -2.8378      2.00000
    237      -2.8113      2.00000
    238      -2.7948      2.00000
    239      -2.7667      2.00000
    240      -2.7583      2.00000
    241      -2.7469      2.00000
    242      -2.7404      2.00000
    243      -2.7188      2.00000
    244      -2.7063      2.00000
    245      -2.6803      2.00000
    246      -2.6732      2.00000
    247      -2.6499      2.00000
    248      -2.6219      2.00000
    249      -2.6079      2.00000
    250      -2.6026      2.00000
    251      -2.5822      2.00000
    252      -2.5633      2.00000
    253      -2.5429      2.00000
    254      -2.5282      2.00000
    255      -2.5135      2.00000
    256      -2.5113      2.00000
    257      -2.4963      2.00000
    258      -2.4532      2.00000
    259      -2.4494      2.00000
    260      -2.4039      2.00000
    261      -2.3906      2.00000
    262      -2.3824      2.00000
    263      -2.3630      2.00000
    264      -2.3372      2.00000
    265      -2.3273      2.00000
    266      -2.2894      2.00000
    267      -2.2672      2.00000
    268      -2.2393      2.00000
    269      -2.2256      2.00000
    270      -2.2205      2.00000
    271      -2.1796      2.00000
    272      -2.1463      2.00000
    273      -2.1263      2.00000
    274      -2.0972      2.00000
    275      -2.0645      2.00000
    276      -1.9476      2.00000
    277      -1.6350      2.00000
    278      -1.3370      2.00000
    279      -1.1999      2.00000
    280      -1.0814      2.00000
    281      -1.0774      2.00000
    282      -1.0119      2.00000
    283      -0.9770      2.00000
    284      -0.9540      2.00000
    285      -0.9238      2.00000
    286      -0.8683      2.00000
    287      -0.8255      2.00000
    288      -0.8146      2.00000
    289      -0.8096      2.00000
    290      -0.7743      2.00000
    291      -0.7700      2.00000
    292      -0.7414      2.00000
    293      -0.7182      2.00000
    294      -0.7138      2.00000
    295      -0.6767      2.00000
    296      -0.6677      2.00000
    297      -0.6582      2.00000
    298      -0.6356      2.00000
    299      -0.6171      2.00000
    300      -0.6045      2.00000
    301      -0.5912      2.00000
    302      -0.5715      2.00000
    303      -0.5533      2.00000
    304      -0.5332      2.00000
    305      -0.5166      2.00000
    306      -0.4879      2.00000
    307      -0.4800      2.00000
    308      -0.4546      2.00000
    309      -0.4467      2.00000
    310      -0.4251      2.00000
    311      -0.3930      2.00000
    312      -0.3927      2.00000
    313      -0.3701      2.00000
    314      -0.3662      2.00000
    315      -0.3554      2.00000
    316      -0.3270      2.00000
    317      -0.3182      2.00000
    318      -0.3128      2.00000
    319      -0.3023      2.00000
    320      -0.2931      2.00000
    321      -0.2635      2.00000
    322      -0.2404      2.00000
    323      -0.2355      2.00000
    324      -0.2279      2.00000
    325      -0.2177      2.00000
    326      -0.2063      2.00000
    327      -0.1804      2.00000
    328      -0.1603      2.00000
    329      -0.1552      2.00000
    330      -0.1323      2.00000
    331      -0.1262      2.00000
    332      -0.1103      2.00000
    333      -0.0761      2.00000
    334      -0.0621      2.00000
    335      -0.0521      2.00000
    336      -0.0154      2.00000
    337       0.0005      2.00000
    338       0.0084      2.00000
    339       0.0346      2.00000
    340       0.0390      2.00000
    341       0.0537      2.00000
    342       0.0815      2.00000
    343       0.0892      2.00000
    344       0.1154      2.00000
    345       0.1510      2.00000
    346       0.1587      2.00000
    347       0.1953      2.00000
    348       0.2088      2.00000
    349       0.2153      2.00000
    350       0.2316      2.00000
    351       0.2478      2.00000
    352       0.2765      2.00000
    353       0.2933      2.00000
    354       0.3231      2.00000
    355       0.3287      2.00000
    356       0.3710      2.00000
    357       0.4056      2.00000
    358       0.4140      2.00000
    359       0.4467      2.00000
    360       0.4626      2.00000
    361       0.4773      2.00000
    362       0.5158      2.00000
    363       0.5369      2.00000
    364       0.5685      2.00000
    365       0.6252      2.00000
    366       0.6713      2.00000
    367       0.6912      2.00000
    368       0.7056      2.00000
    369       0.7098      2.00000
    370       0.7442      2.00000
    371       0.8244      2.00000
    372       0.8810      2.00000
    373       0.9151      2.00000
    374       0.9508      2.00000
    375       0.9779      2.00000
    376       0.9872      2.00000
    377       1.0453      2.00000
    378       1.0608      2.00000
    379       1.0736      2.00000
    380       1.0883      2.00000
    381       1.1067      2.00000
    382       1.1206      2.00000
    383       1.1329      2.00000
    384       1.1654      2.00000
    385       1.1958      2.00000
    386       1.2110      2.00000
    387       1.2201      2.00000
    388       1.2380      2.00000
    389       1.2448      2.00000
    390       1.2607      2.00000
    391       1.2684      2.00000
    392       1.2803      2.00000
    393       1.2954      2.00000
    394       1.3137      2.00000
    395       1.3221      2.00000
    396       1.3288      2.00000
    397       1.3501      2.00000
    398       1.3693      2.00000
    399       1.3948      2.00000
    400       1.4028      2.00000
    401       1.4064      2.00000
    402       1.4243      2.00000
    403       1.4443      2.00000
    404       1.4518      2.00000
    405       1.4604      2.00000
    406       1.4640      2.00000
    407       1.4854      2.00000
    408       1.4999      2.00000
    409       1.5086      2.00000
    410       1.5149      2.00000
    411       1.5582      2.00000
    412       1.5610      2.00000
    413       1.5841      2.00000
    414       1.5882      2.00000
    415       1.6017      2.00000
    416       1.6140      2.00000
    417       1.6264      2.00000
    418       1.6468      2.00000
    419       1.6778      2.00000
    420       1.7108      2.00000
    421       1.7216      2.00000
    422       1.7395      2.00000
    423       1.7482      2.00000
    424       1.7622      2.00000
    425       1.7720      2.00000
    426       1.7988      2.00000
    427       1.8288      2.00000
    428       1.8806      2.00000
    429       1.9229      2.00000
    430       1.9368      2.00000
    431       1.9928      2.00000
    432       2.0300      2.00000
    433       7.5995      0.00000
    434       7.9545      0.00000
    435       8.0519      0.00000
    436       8.1027      0.00000
    437       8.1796      0.00000
    438       8.2075      0.00000
    439       8.2854      0.00000
    440       8.3925      0.00000
    441       8.3969      0.00000
    442       8.4508      0.00000
    443       8.4774      0.00000
    444       8.5002      0.00000
    445       8.5511      0.00000
    446       8.6008      0.00000
    447       8.6100      0.00000
    448       8.6419      0.00000
    449       8.6525      0.00000
    450       8.6737      0.00000
    451       8.6946      0.00000
    452       8.7493      0.00000
    453       8.7728      0.00000
    454       8.8052      0.00000
    455       8.8091      0.00000
    456       8.8196      0.00000
    457       8.8480      0.00000
    458       8.8697      0.00000
    459       8.8901      0.00000
    460       8.9122      0.00000
    461       8.9226      0.00000
    462       8.9682      0.00000
    463       8.9878      0.00000
    464       8.9980      0.00000
    465       9.0183      0.00000
    466       9.0526      0.00000
    467       9.0789      0.00000
    468       9.0903      0.00000
    469       9.1115      0.00000
    470       9.1224      0.00000
    471       9.1503      0.00000
    472       9.1571      0.00000
    473       9.1642      0.00000
    474       9.1718      0.00000
    475       9.2024      0.00000
    476       9.2140      0.00000
    477       9.2425      0.00000
    478       9.2505      0.00000
    479       9.2599      0.00000
    480       9.2838      0.00000
    481       9.2888      0.00000
    482       9.2953      0.00000
    483       9.3058      0.00000
    484       9.3281      0.00000
    485       9.3486      0.00000
    486       9.3588      0.00000
    487       9.3676      0.00000
    488       9.3846      0.00000
    489       9.3949      0.00000
    490       9.4103      0.00000
    491       9.4296      0.00000
    492       9.4383      0.00000
    493       9.4520      0.00000
    494       9.4700      0.00000
    495       9.4972      0.00000
    496       9.5049      0.00000
    497       9.5226      0.00000
    498       9.5379      0.00000
    499       9.5402      0.00000
    500       9.5666      0.00000
    501       9.5773      0.00000
    502       9.5837      0.00000
    503       9.5940      0.00000
    504       9.5977      0.00000
    505       9.6194      0.00000
    506       9.6310      0.00000
    507       9.6490      0.00000
    508       9.6582      0.00000
    509       9.6724      0.00000
    510       9.6772      0.00000
    511       9.6869      0.00000
    512       9.7037      0.00000
    513       9.7096      0.00000
    514       9.7306      0.00000
    515       9.7555      0.00000
    516       9.7624      0.00000
    517       9.7932      0.00000
    518       9.8094      0.00000
    519       9.8237      0.00000
    520       9.8330      0.00000
    521       9.8517      0.00000
    522       9.8689      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3787      2.00000
      2     -36.2286      2.00000
      3     -36.1960      2.00000
      4     -36.1582      2.00000
      5     -36.1508      2.00000
      6     -36.0908      2.00000
      7     -36.0474      2.00000
      8     -36.0201      2.00000
      9     -35.9719      2.00000
     10     -35.9343      2.00000
     11     -35.9169      2.00000
     12     -35.8676      2.00000
     13     -35.8486      2.00000
     14     -35.8464      2.00000
     15     -35.8162      2.00000
     16     -35.8102      2.00000
     17     -35.7582      2.00000
     18     -35.7303      2.00000
     19     -35.6868      2.00000
     20     -35.6624      2.00000
     21     -35.6537      2.00000
     22     -35.5839      2.00000
     23     -35.5737      2.00000
     24     -35.5692      2.00000
     25     -35.5045      2.00000
     26     -35.5014      2.00000
     27     -35.4937      2.00000
     28     -35.4673      2.00000
     29     -35.4436      2.00000
     30     -35.4407      2.00000
     31     -18.6684      2.00000
     32     -18.5647      2.00000
     33     -18.5449      2.00000
     34     -18.4153      2.00000
     35     -18.3671      2.00000
     36     -18.3250      2.00000
     37     -18.2599      2.00000
     38     -18.2526      2.00000
     39     -18.2032      2.00000
     40     -18.1600      2.00000
     41     -18.1292      2.00000
     42     -18.0867      2.00000
     43     -18.0754      2.00000
     44     -18.0517      2.00000
     45     -18.0253      2.00000
     46     -18.0046      2.00000
     47     -17.9766      2.00000
     48     -17.9264      2.00000
     49     -17.8642      2.00000
     50     -17.6126      2.00000
     51     -17.5828      2.00000
     52     -17.5258      2.00000
     53     -17.5052      2.00000
     54     -17.4482      2.00000
     55     -17.4298      2.00000
     56     -17.4112      2.00000
     57     -17.4102      2.00000
     58     -17.3619      2.00000
     59     -17.3574      2.00000
     60     -17.3296      2.00000
     61     -17.3159      2.00000
     62     -17.2938      2.00000
     63     -17.2656      2.00000
     64     -17.2487      2.00000
     65     -17.2326      2.00000
     66     -17.2165      2.00000
     67     -17.2055      2.00000
     68     -17.2043      2.00000
     69     -17.1960      2.00000
     70     -17.1648      2.00000
     71     -17.1427      2.00000
     72     -17.1389      2.00000
     73     -17.1338      2.00000
     74     -17.1194      2.00000
     75     -17.1131      2.00000
     76     -17.1055      2.00000
     77     -17.0896      2.00000
     78     -17.0811      2.00000
     79     -17.0714      2.00000
     80     -17.0658      2.00000
     81     -17.0426      2.00000
     82     -17.0362      2.00000
     83     -17.0283      2.00000
     84     -17.0175      2.00000
     85     -17.0011      2.00000
     86     -17.0007      2.00000
     87     -16.9898      2.00000
     88     -16.9792      2.00000
     89     -16.9664      2.00000
     90     -16.9608      2.00000
     91     -16.9481      2.00000
     92     -16.9428      2.00000
     93     -16.9349      2.00000
     94     -16.9242      2.00000
     95     -16.9104      2.00000
     96     -16.8936      2.00000
     97     -16.8892      2.00000
     98     -16.8845      2.00000
     99     -16.8713      2.00000
    100     -16.8513      2.00000
    101     -16.8401      2.00000
    102     -16.8336      2.00000
    103     -16.8323      2.00000
    104     -16.8235      2.00000
    105     -16.8149      2.00000
    106     -16.8057      2.00000
    107     -16.7973      2.00000
    108     -16.7702      2.00000
    109     -16.7670      2.00000
    110     -16.7526      2.00000
    111     -16.7469      2.00000
    112     -16.7416      2.00000
    113     -16.7299      2.00000
    114     -16.7190      2.00000
    115     -16.7117      2.00000
    116     -16.7068      2.00000
    117     -16.7027      2.00000
    118     -16.6938      2.00000
    119     -16.6739      2.00000
    120     -16.6514      2.00000
    121     -16.6379      2.00000
    122     -16.6252      2.00000
    123     -16.6137      2.00000
    124     -16.6017      2.00000
    125     -16.5952      2.00000
    126     -16.5900      2.00000
    127     -16.5827      2.00000
    128     -16.5660      2.00000
    129     -16.5544      2.00000
    130     -16.5519      2.00000
    131     -16.5363      2.00000
    132     -16.5106      2.00000
    133     -16.4888      2.00000
    134     -16.4665      2.00000
    135     -16.4412      2.00000
    136     -16.4097      2.00000
    137     -16.3987      2.00000
    138     -16.3831      2.00000
    139     -16.3529      2.00000
    140     -15.7376      2.00000
    141     -15.6916      2.00000
    142     -15.6790      2.00000
    143     -15.6235      2.00000
    144     -15.5598      2.00000
    145     -15.5068      2.00000
    146     -15.4982      2.00000
    147     -15.4878      2.00000
    148     -15.4415      2.00000
    149     -15.4302      2.00000
    150     -15.4254      2.00000
    151     -15.3864      2.00000
    152     -15.3634      2.00000
    153     -15.3520      2.00000
    154     -15.3469      2.00000
    155     -15.3320      2.00000
    156     -15.3079      2.00000
    157     -15.2879      2.00000
    158     -15.2735      2.00000
    159     -15.2573      2.00000
    160     -15.2243      2.00000
    161     -15.2131      2.00000
    162     -15.2080      2.00000
    163     -15.1942      2.00000
    164     -15.1862      2.00000
    165     -15.1856      2.00000
    166     -15.1624      2.00000
    167     -15.1515      2.00000
    168     -15.1443      2.00000
    169     -15.1217      2.00000
    170     -15.1145      2.00000
    171     -15.1020      2.00000
    172     -15.0841      2.00000
    173     -15.0621      2.00000
    174     -15.0608      2.00000
    175     -15.0555      2.00000
    176     -15.0543      2.00000
    177     -15.0159      2.00000
    178     -15.0128      2.00000
    179     -15.0042      2.00000
    180     -14.9768      2.00000
    181     -14.9635      2.00000
    182     -14.9498      2.00000
    183     -14.9402      2.00000
    184     -14.9198      2.00000
    185     -14.9028      2.00000
    186     -14.9003      2.00000
    187     -14.8795      2.00000
    188     -14.8604      2.00000
    189     -14.8468      2.00000
    190     -14.8393      2.00000
    191     -14.8023      2.00000
    192     -14.7803      2.00000
    193     -14.7706      2.00000
    194     -14.7439      2.00000
    195     -14.6464      2.00000
    196     -14.6232      2.00000
    197     -14.5274      2.00000
    198     -14.4735      2.00000
    199      -6.2481      2.00000
    200      -5.3750      2.00000
    201      -5.2802      2.00000
    202      -5.2242      2.00000
    203      -5.1245      2.00000
    204      -5.0489      2.00000
    205      -5.0129      2.00000
    206      -4.9910      2.00000
    207      -4.9502      2.00000
    208      -4.9231      2.00000
    209      -4.9061      2.00000
    210      -4.8150      2.00000
    211      -4.8017      2.00000
    212      -4.7751      2.00000
    213      -4.7072      2.00000
    214      -4.6874      2.00000
    215      -4.6691      2.00000
    216      -4.6164      2.00000
    217      -4.5478      2.00000
    218      -3.5675      2.00000
    219      -3.3958      2.00000
    220      -3.2887      2.00000
    221      -3.2809      2.00000
    222      -3.1690      2.00000
    223      -3.1497      2.00000
    224      -3.1462      2.00000
    225      -3.1191      2.00000
    226      -3.0773      2.00000
    227      -3.0379      2.00000
    228      -3.0129      2.00000
    229      -2.9769      2.00000
    230      -2.9706      2.00000
    231      -2.9648      2.00000
    232      -2.9619      2.00000
    233      -2.9207      2.00000
    234      -2.8907      2.00000
    235      -2.8803      2.00000
    236      -2.8278      2.00000
    237      -2.8063      2.00000
    238      -2.7971      2.00000
    239      -2.7683      2.00000
    240      -2.7549      2.00000
    241      -2.7412      2.00000
    242      -2.7217      2.00000
    243      -2.7152      2.00000
    244      -2.7078      2.00000
    245      -2.6881      2.00000
    246      -2.6831      2.00000
    247      -2.6621      2.00000
    248      -2.6396      2.00000
    249      -2.6254      2.00000
    250      -2.5984      2.00000
    251      -2.5809      2.00000
    252      -2.5524      2.00000
    253      -2.5352      2.00000
    254      -2.5316      2.00000
    255      -2.5058      2.00000
    256      -2.4939      2.00000
    257      -2.4845      2.00000
    258      -2.4543      2.00000
    259      -2.4201      2.00000
    260      -2.4105      2.00000
    261      -2.3899      2.00000
    262      -2.3847      2.00000
    263      -2.3653      2.00000
    264      -2.3347      2.00000
    265      -2.2971      2.00000
    266      -2.2922      2.00000
    267      -2.2821      2.00000
    268      -2.2340      2.00000
    269      -2.2236      2.00000
    270      -2.2160      2.00000
    271      -2.1744      2.00000
    272      -2.1457      2.00000
    273      -2.1237      2.00000
    274      -2.0993      2.00000
    275      -2.0647      2.00000
    276      -1.9478      2.00000
    277      -1.6350      2.00000
    278      -1.2735      2.00000
    279      -1.1957      2.00000
    280      -1.1146      2.00000
    281      -1.0856      2.00000
    282      -1.0278      2.00000
    283      -0.9623      2.00000
    284      -0.9508      2.00000
    285      -0.9315      2.00000
    286      -0.8702      2.00000
    287      -0.8487      2.00000
    288      -0.8162      2.00000
    289      -0.8108      2.00000
    290      -0.7870      2.00000
    291      -0.7593      2.00000
    292      -0.7357      2.00000
    293      -0.7247      2.00000
    294      -0.7115      2.00000
    295      -0.6924      2.00000
    296      -0.6825      2.00000
    297      -0.6479      2.00000
    298      -0.6234      2.00000
    299      -0.6174      2.00000
    300      -0.6066      2.00000
    301      -0.5739      2.00000
    302      -0.5732      2.00000
    303      -0.5551      2.00000
    304      -0.5334      2.00000
    305      -0.5288      2.00000
    306      -0.4875      2.00000
    307      -0.4695      2.00000
    308      -0.4645      2.00000
    309      -0.4570      2.00000
    310      -0.4286      2.00000
    311      -0.4065      2.00000
    312      -0.4010      2.00000
    313      -0.3692      2.00000
    314      -0.3643      2.00000
    315      -0.3508      2.00000
    316      -0.3329      2.00000
    317      -0.3201      2.00000
    318      -0.3115      2.00000
    319      -0.2970      2.00000
    320      -0.2786      2.00000
    321      -0.2756      2.00000
    322      -0.2448      2.00000
    323      -0.2399      2.00000
    324      -0.2361      2.00000
    325      -0.2182      2.00000
    326      -0.2050      2.00000
    327      -0.1730      2.00000
    328      -0.1559      2.00000
    329      -0.1382      2.00000
    330      -0.1355      2.00000
    331      -0.1325      2.00000
    332      -0.1195      2.00000
    333      -0.0756      2.00000
    334      -0.0597      2.00000
    335      -0.0378      2.00000
    336      -0.0195      2.00000
    337      -0.0035      2.00000
    338       0.0023      2.00000
    339       0.0266      2.00000
    340       0.0432      2.00000
    341       0.0578      2.00000
    342       0.0747      2.00000
    343       0.0857      2.00000
    344       0.1285      2.00000
    345       0.1565      2.00000
    346       0.1755      2.00000
    347       0.1815      2.00000
    348       0.2059      2.00000
    349       0.2219      2.00000
    350       0.2384      2.00000
    351       0.2540      2.00000
    352       0.2718      2.00000
    353       0.3026      2.00000
    354       0.3238      2.00000
    355       0.3311      2.00000
    356       0.3679      2.00000
    357       0.3931      2.00000
    358       0.4161      2.00000
    359       0.4401      2.00000
    360       0.4647      2.00000
    361       0.4848      2.00000
    362       0.5092      2.00000
    363       0.5335      2.00000
    364       0.5646      2.00000
    365       0.6276      2.00000
    366       0.6755      2.00000
    367       0.6866      2.00000
    368       0.7085      2.00000
    369       0.7133      2.00000
    370       0.7674      2.00000
    371       0.8277      2.00000
    372       0.8638      2.00000
    373       0.9193      2.00000
    374       0.9631      2.00000
    375       0.9841      2.00000
    376       1.0158      2.00000
    377       1.0336      2.00000
    378       1.0544      2.00000
    379       1.0766      2.00000
    380       1.0816      2.00000
    381       1.1109      2.00000
    382       1.1179      2.00000
    383       1.1395      2.00000
    384       1.1634      2.00000
    385       1.1842      2.00000
    386       1.2023      2.00000
    387       1.2179      2.00000
    388       1.2312      2.00000
    389       1.2549      2.00000
    390       1.2622      2.00000
    391       1.2735      2.00000
    392       1.2855      2.00000
    393       1.2934      2.00000
    394       1.3173      2.00000
    395       1.3293      2.00000
    396       1.3398      2.00000
    397       1.3563      2.00000
    398       1.3806      2.00000
    399       1.3980      2.00000
    400       1.4022      2.00000
    401       1.4100      2.00000
    402       1.4190      2.00000
    403       1.4289      2.00000
    404       1.4454      2.00000
    405       1.4647      2.00000
    406       1.4731      2.00000
    407       1.4810      2.00000
    408       1.4883      2.00000
    409       1.4963      2.00000
    410       1.5062      2.00000
    411       1.5483      2.00000
    412       1.5567      2.00000
    413       1.5771      2.00000
    414       1.5864      2.00000
    415       1.5981      2.00000
    416       1.6189      2.00000
    417       1.6275      2.00000
    418       1.6686      2.00000
    419       1.6794      2.00000
    420       1.7151      2.00000
    421       1.7248      2.00000
    422       1.7304      2.00000
    423       1.7458      2.00000
    424       1.7610      2.00000
    425       1.7768      2.00000
    426       1.8005      2.00000
    427       1.8290      2.00000
    428       1.8824      2.00000
    429       1.9175      2.00000
    430       1.9389      2.00000
    431       1.9952      2.00000
    432       2.0305      2.00000
    433       7.6256      0.00000
    434       7.9494      0.00000
    435       8.0718      0.00000
    436       8.1172      0.00000
    437       8.1338      0.00000
    438       8.1871      0.00000
    439       8.3072      0.00000
    440       8.3905      0.00000
    441       8.4032      0.00000
    442       8.4322      0.00000
    443       8.4615      0.00000
    444       8.4814      0.00000
    445       8.5232      0.00000
    446       8.5785      0.00000
    447       8.6139      0.00000
    448       8.6189      0.00000
    449       8.6469      0.00000
    450       8.7076      0.00000
    451       8.7373      0.00000
    452       8.7689      0.00000
    453       8.7899      0.00000
    454       8.7960      0.00000
    455       8.8181      0.00000
    456       8.8299      0.00000
    457       8.8510      0.00000
    458       8.9026      0.00000
    459       8.9134      0.00000
    460       8.9172      0.00000
    461       8.9465      0.00000
    462       8.9554      0.00000
    463       8.9719      0.00000
    464       8.9944      0.00000
    465       9.0293      0.00000
    466       9.0430      0.00000
    467       9.0693      0.00000
    468       9.0792      0.00000
    469       9.1042      0.00000
    470       9.1219      0.00000
    471       9.1283      0.00000
    472       9.1402      0.00000
    473       9.1612      0.00000
    474       9.1823      0.00000
    475       9.1954      0.00000
    476       9.2056      0.00000
    477       9.2414      0.00000
    478       9.2438      0.00000
    479       9.2587      0.00000
    480       9.2811      0.00000
    481       9.2858      0.00000
    482       9.3011      0.00000
    483       9.3125      0.00000
    484       9.3272      0.00000
    485       9.3392      0.00000
    486       9.3517      0.00000
    487       9.3613      0.00000
    488       9.3784      0.00000
    489       9.3826      0.00000
    490       9.4078      0.00000
    491       9.4274      0.00000
    492       9.4528      0.00000
    493       9.4599      0.00000
    494       9.4705      0.00000
    495       9.4892      0.00000
    496       9.5037      0.00000
    497       9.5161      0.00000
    498       9.5306      0.00000
    499       9.5456      0.00000
    500       9.5523      0.00000
    501       9.5720      0.00000
    502       9.5829      0.00000
    503       9.5839      0.00000
    504       9.5979      0.00000
    505       9.6167      0.00000
    506       9.6241      0.00000
    507       9.6396      0.00000
    508       9.6543      0.00000
    509       9.6583      0.00000
    510       9.6673      0.00000
    511       9.6850      0.00000
    512       9.6940      0.00000
    513       9.7135      0.00000
    514       9.7358      0.00000
    515       9.7531      0.00000
    516       9.7746      0.00000
    517       9.7922      0.00000
    518       9.8014      0.00000
    519       9.8047      0.00000
    520       9.8425      0.00000
    521       9.8539      0.00000
    522       9.8620      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3787      2.00000
      2     -36.2286      2.00000
      3     -36.1960      2.00000
      4     -36.1582      2.00000
      5     -36.1508      2.00000
      6     -36.0908      2.00000
      7     -36.0474      2.00000
      8     -36.0201      2.00000
      9     -35.9719      2.00000
     10     -35.9343      2.00000
     11     -35.9169      2.00000
     12     -35.8676      2.00000
     13     -35.8486      2.00000
     14     -35.8464      2.00000
     15     -35.8162      2.00000
     16     -35.8102      2.00000
     17     -35.7582      2.00000
     18     -35.7303      2.00000
     19     -35.6868      2.00000
     20     -35.6624      2.00000
     21     -35.6537      2.00000
     22     -35.5839      2.00000
     23     -35.5737      2.00000
     24     -35.5692      2.00000
     25     -35.5045      2.00000
     26     -35.5014      2.00000
     27     -35.4937      2.00000
     28     -35.4673      2.00000
     29     -35.4436      2.00000
     30     -35.4407      2.00000
     31     -18.6504      2.00000
     32     -18.5638      2.00000
     33     -18.5544      2.00000
     34     -18.4301      2.00000
     35     -18.3376      2.00000
     36     -18.3252      2.00000
     37     -18.2703      2.00000
     38     -18.2448      2.00000
     39     -18.2085      2.00000
     40     -18.1623      2.00000
     41     -18.1599      2.00000
     42     -18.0861      2.00000
     43     -18.0770      2.00000
     44     -18.0554      2.00000
     45     -18.0266      2.00000
     46     -18.0036      2.00000
     47     -17.9807      2.00000
     48     -17.9260      2.00000
     49     -17.8620      2.00000
     50     -17.6308      2.00000
     51     -17.5423      2.00000
     52     -17.5115      2.00000
     53     -17.5011      2.00000
     54     -17.4942      2.00000
     55     -17.4547      2.00000
     56     -17.3889      2.00000
     57     -17.3726      2.00000
     58     -17.3466      2.00000
     59     -17.3301      2.00000
     60     -17.3226      2.00000
     61     -17.3000      2.00000
     62     -17.2986      2.00000
     63     -17.2790      2.00000
     64     -17.2738      2.00000
     65     -17.2418      2.00000
     66     -17.2283      2.00000
     67     -17.2073      2.00000
     68     -17.2034      2.00000
     69     -17.1918      2.00000
     70     -17.1730      2.00000
     71     -17.1531      2.00000
     72     -17.1430      2.00000
     73     -17.1308      2.00000
     74     -17.1230      2.00000
     75     -17.1068      2.00000
     76     -17.1006      2.00000
     77     -17.0960      2.00000
     78     -17.0736      2.00000
     79     -17.0679      2.00000
     80     -17.0557      2.00000
     81     -17.0529      2.00000
     82     -17.0400      2.00000
     83     -17.0313      2.00000
     84     -17.0172      2.00000
     85     -17.0047      2.00000
     86     -16.9917      2.00000
     87     -16.9821      2.00000
     88     -16.9758      2.00000
     89     -16.9647      2.00000
     90     -16.9615      2.00000
     91     -16.9582      2.00000
     92     -16.9416      2.00000
     93     -16.9392      2.00000
     94     -16.9240      2.00000
     95     -16.9010      2.00000
     96     -16.8937      2.00000
     97     -16.8858      2.00000
     98     -16.8818      2.00000
     99     -16.8697      2.00000
    100     -16.8611      2.00000
    101     -16.8457      2.00000
    102     -16.8422      2.00000
    103     -16.8318      2.00000
    104     -16.8238      2.00000
    105     -16.8147      2.00000
    106     -16.8088      2.00000
    107     -16.7874      2.00000
    108     -16.7728      2.00000
    109     -16.7641      2.00000
    110     -16.7555      2.00000
    111     -16.7451      2.00000
    112     -16.7437      2.00000
    113     -16.7269      2.00000
    114     -16.7195      2.00000
    115     -16.7143      2.00000
    116     -16.7110      2.00000
    117     -16.7047      2.00000
    118     -16.6860      2.00000
    119     -16.6691      2.00000
    120     -16.6402      2.00000
    121     -16.6398      2.00000
    122     -16.6282      2.00000
    123     -16.6148      2.00000
    124     -16.6052      2.00000
    125     -16.5968      2.00000
    126     -16.5871      2.00000
    127     -16.5840      2.00000
    128     -16.5720      2.00000
    129     -16.5522      2.00000
    130     -16.5492      2.00000
    131     -16.5391      2.00000
    132     -16.5122      2.00000
    133     -16.4836      2.00000
    134     -16.4651      2.00000
    135     -16.4468      2.00000
    136     -16.4120      2.00000
    137     -16.3980      2.00000
    138     -16.3794      2.00000
    139     -16.3546      2.00000
    140     -15.7662      2.00000
    141     -15.6865      2.00000
    142     -15.6570      2.00000
    143     -15.6147      2.00000
    144     -15.5617      2.00000
    145     -15.5115      2.00000
    146     -15.4997      2.00000
    147     -15.4820      2.00000
    148     -15.4537      2.00000
    149     -15.4396      2.00000
    150     -15.4068      2.00000
    151     -15.3761      2.00000
    152     -15.3556      2.00000
    153     -15.3442      2.00000
    154     -15.3389      2.00000
    155     -15.3335      2.00000
    156     -15.3172      2.00000
    157     -15.2899      2.00000
    158     -15.2646      2.00000
    159     -15.2558      2.00000
    160     -15.2350      2.00000
    161     -15.2230      2.00000
    162     -15.2101      2.00000
    163     -15.1927      2.00000
    164     -15.1915      2.00000
    165     -15.1867      2.00000
    166     -15.1597      2.00000
    167     -15.1470      2.00000
    168     -15.1451      2.00000
    169     -15.1318      2.00000
    170     -15.1209      2.00000
    171     -15.0942      2.00000
    172     -15.0837      2.00000
    173     -15.0682      2.00000
    174     -15.0589      2.00000
    175     -15.0543      2.00000
    176     -15.0530      2.00000
    177     -15.0188      2.00000
    178     -15.0133      2.00000
    179     -15.0081      2.00000
    180     -14.9772      2.00000
    181     -14.9671      2.00000
    182     -14.9489      2.00000
    183     -14.9344      2.00000
    184     -14.9261      2.00000
    185     -14.8991      2.00000
    186     -14.8966      2.00000
    187     -14.8824      2.00000
    188     -14.8643      2.00000
    189     -14.8419      2.00000
    190     -14.8388      2.00000
    191     -14.8041      2.00000
    192     -14.7787      2.00000
    193     -14.7715      2.00000
    194     -14.7449      2.00000
    195     -14.6456      2.00000
    196     -14.6228      2.00000
    197     -14.5271      2.00000
    198     -14.4735      2.00000
    199      -6.2425      2.00000
    200      -5.4004      2.00000
    201      -5.2816      2.00000
    202      -5.1881      2.00000
    203      -5.1365      2.00000
    204      -5.0483      2.00000
    205      -5.0076      2.00000
    206      -4.9985      2.00000
    207      -4.9527      2.00000
    208      -4.9226      2.00000
    209      -4.9029      2.00000
    210      -4.8174      2.00000
    211      -4.7954      2.00000
    212      -4.7842      2.00000
    213      -4.7083      2.00000
    214      -4.6894      2.00000
    215      -4.6643      2.00000
    216      -4.6144      2.00000
    217      -4.5472      2.00000
    218      -3.5419      2.00000
    219      -3.3782      2.00000
    220      -3.2949      2.00000
    221      -3.2659      2.00000
    222      -3.1712      2.00000
    223      -3.1476      2.00000
    224      -3.1170      2.00000
    225      -3.0960      2.00000
    226      -3.0666      2.00000
    227      -3.0432      2.00000
    228      -3.0285      2.00000
    229      -3.0056      2.00000
    230      -2.9784      2.00000
    231      -2.9757      2.00000
    232      -2.9439      2.00000
    233      -2.9305      2.00000
    234      -2.8798      2.00000
    235      -2.8574      2.00000
    236      -2.8196      2.00000
    237      -2.8077      2.00000
    238      -2.7699      2.00000
    239      -2.7644      2.00000
    240      -2.7548      2.00000
    241      -2.7437      2.00000
    242      -2.7342      2.00000
    243      -2.7238      2.00000
    244      -2.6980      2.00000
    245      -2.6864      2.00000
    246      -2.6755      2.00000
    247      -2.6496      2.00000
    248      -2.6401      2.00000
    249      -2.6218      2.00000
    250      -2.5980      2.00000
    251      -2.5908      2.00000
    252      -2.5799      2.00000
    253      -2.5502      2.00000
    254      -2.5333      2.00000
    255      -2.5272      2.00000
    256      -2.5117      2.00000
    257      -2.4878      2.00000
    258      -2.4514      2.00000
    259      -2.4332      2.00000
    260      -2.4256      2.00000
    261      -2.4042      2.00000
    262      -2.3857      2.00000
    263      -2.3613      2.00000
    264      -2.3519      2.00000
    265      -2.3311      2.00000
    266      -2.2887      2.00000
    267      -2.2755      2.00000
    268      -2.2413      2.00000
    269      -2.2197      2.00000
    270      -2.2154      2.00000
    271      -2.1790      2.00000
    272      -2.1458      2.00000
    273      -2.1266      2.00000
    274      -2.0957      2.00000
    275      -2.0600      2.00000
    276      -1.9493      2.00000
    277      -1.6348      2.00000
    278      -1.3794      2.00000
    279      -1.2066      2.00000
    280      -1.0999      2.00000
    281      -1.0505      2.00000
    282      -1.0060      2.00000
    283      -0.9875      2.00000
    284      -0.9436      2.00000
    285      -0.9187      2.00000
    286      -0.8579      2.00000
    287      -0.8453      2.00000
    288      -0.8167      2.00000
    289      -0.7963      2.00000
    290      -0.7731      2.00000
    291      -0.7535      2.00000
    292      -0.7358      2.00000
    293      -0.7293      2.00000
    294      -0.7021      2.00000
    295      -0.6890      2.00000
    296      -0.6769      2.00000
    297      -0.6487      2.00000
    298      -0.6428      2.00000
    299      -0.6235      2.00000
    300      -0.6052      2.00000
    301      -0.6033      2.00000
    302      -0.5782      2.00000
    303      -0.5566      2.00000
    304      -0.5373      2.00000
    305      -0.5105      2.00000
    306      -0.4935      2.00000
    307      -0.4686      2.00000
    308      -0.4570      2.00000
    309      -0.4446      2.00000
    310      -0.4409      2.00000
    311      -0.4020      2.00000
    312      -0.3905      2.00000
    313      -0.3661      2.00000
    314      -0.3499      2.00000
    315      -0.3450      2.00000
    316      -0.3292      2.00000
    317      -0.3182      2.00000
    318      -0.3118      2.00000
    319      -0.2968      2.00000
    320      -0.2835      2.00000
    321      -0.2654      2.00000
    322      -0.2473      2.00000
    323      -0.2329      2.00000
    324      -0.2220      2.00000
    325      -0.2191      2.00000
    326      -0.1962      2.00000
    327      -0.1781      2.00000
    328      -0.1640      2.00000
    329      -0.1406      2.00000
    330      -0.1331      2.00000
    331      -0.1213      2.00000
    332      -0.1032      2.00000
    333      -0.0845      2.00000
    334      -0.0714      2.00000
    335      -0.0413      2.00000
    336      -0.0195      2.00000
    337      -0.0104      2.00000
    338       0.0028      2.00000
    339       0.0400      2.00000
    340       0.0538      2.00000
    341       0.0599      2.00000
    342       0.0891      2.00000
    343       0.0972      2.00000
    344       0.1181      2.00000
    345       0.1481      2.00000
    346       0.1822      2.00000
    347       0.1885      2.00000
    348       0.2043      2.00000
    349       0.2169      2.00000
    350       0.2380      2.00000
    351       0.2461      2.00000
    352       0.2742      2.00000
    353       0.2994      2.00000
    354       0.3261      2.00000
    355       0.3316      2.00000
    356       0.3725      2.00000
    357       0.3942      2.00000
    358       0.4176      2.00000
    359       0.4378      2.00000
    360       0.4675      2.00000
    361       0.4841      2.00000
    362       0.5116      2.00000
    363       0.5337      2.00000
    364       0.5628      2.00000
    365       0.6262      2.00000
    366       0.6704      2.00000
    367       0.6925      2.00000
    368       0.7021      2.00000
    369       0.7150      2.00000
    370       0.7997      2.00000
    371       0.8482      2.00000
    372       0.8846      2.00000
    373       0.9194      2.00000
    374       0.9282      2.00000
    375       0.9618      2.00000
    376       1.0068      2.00000
    377       1.0465      2.00000
    378       1.0697      2.00000
    379       1.0826      2.00000
    380       1.0883      2.00000
    381       1.0955      2.00000
    382       1.1129      2.00000
    383       1.1213      2.00000
    384       1.1480      2.00000
    385       1.1928      2.00000
    386       1.1998      2.00000
    387       1.2198      2.00000
    388       1.2290      2.00000
    389       1.2402      2.00000
    390       1.2631      2.00000
    391       1.2708      2.00000
    392       1.2879      2.00000
    393       1.3065      2.00000
    394       1.3200      2.00000
    395       1.3288      2.00000
    396       1.3309      2.00000
    397       1.3436      2.00000
    398       1.3665      2.00000
    399       1.3865      2.00000
    400       1.4020      2.00000
    401       1.4051      2.00000
    402       1.4103      2.00000
    403       1.4345      2.00000
    404       1.4447      2.00000
    405       1.4680      2.00000
    406       1.4773      2.00000
    407       1.4833      2.00000
    408       1.4913      2.00000
    409       1.5081      2.00000
    410       1.5153      2.00000
    411       1.5600      2.00000
    412       1.5632      2.00000
    413       1.5788      2.00000
    414       1.5887      2.00000
    415       1.5975      2.00000
    416       1.6189      2.00000
    417       1.6312      2.00000
    418       1.6484      2.00000
    419       1.6802      2.00000
    420       1.7118      2.00000
    421       1.7144      2.00000
    422       1.7299      2.00000
    423       1.7491      2.00000
    424       1.7639      2.00000
    425       1.7778      2.00000
    426       1.7985      2.00000
    427       1.8249      2.00000
    428       1.8857      2.00000
    429       1.9211      2.00000
    430       1.9388      2.00000
    431       1.9949      2.00000
    432       2.0280      2.00000
    433       7.5602      0.00000
    434       7.9500      0.00000
    435       8.0391      0.00000
    436       8.1040      0.00000
    437       8.1387      0.00000
    438       8.1672      0.00000
    439       8.3329      0.00000
    440       8.3518      0.00000
    441       8.4036      0.00000
    442       8.4309      0.00000
    443       8.4931      0.00000
    444       8.5127      0.00000
    445       8.5380      0.00000
    446       8.5758      0.00000
    447       8.6349      0.00000
    448       8.6496      0.00000
    449       8.6548      0.00000
    450       8.6844      0.00000
    451       8.7409      0.00000
    452       8.7485      0.00000
    453       8.7644      0.00000
    454       8.8002      0.00000
    455       8.8225      0.00000
    456       8.8309      0.00000
    457       8.8511      0.00000
    458       8.8756      0.00000
    459       8.9099      0.00000
    460       8.9285      0.00000
    461       8.9512      0.00000
    462       8.9813      0.00000
    463       8.9837      0.00000
    464       9.0054      0.00000
    465       9.0234      0.00000
    466       9.0452      0.00000
    467       9.0609      0.00000
    468       9.0977      0.00000
    469       9.1002      0.00000
    470       9.1222      0.00000
    471       9.1458      0.00000
    472       9.1583      0.00000
    473       9.1731      0.00000
    474       9.1825      0.00000
    475       9.1981      0.00000
    476       9.2215      0.00000
    477       9.2284      0.00000
    478       9.2392      0.00000
    479       9.2657      0.00000
    480       9.2799      0.00000
    481       9.2954      0.00000
    482       9.2969      0.00000
    483       9.3074      0.00000
    484       9.3253      0.00000
    485       9.3332      0.00000
    486       9.3570      0.00000
    487       9.3712      0.00000
    488       9.3795      0.00000
    489       9.3989      0.00000
    490       9.4217      0.00000
    491       9.4259      0.00000
    492       9.4376      0.00000
    493       9.4533      0.00000
    494       9.4705      0.00000
    495       9.4840      0.00000
    496       9.5055      0.00000
    497       9.5278      0.00000
    498       9.5349      0.00000
    499       9.5499      0.00000
    500       9.5640      0.00000
    501       9.5689      0.00000
    502       9.5752      0.00000
    503       9.5894      0.00000
    504       9.6060      0.00000
    505       9.6150      0.00000
    506       9.6355      0.00000
    507       9.6603      0.00000
    508       9.6686      0.00000
    509       9.6704      0.00000
    510       9.6837      0.00000
    511       9.7010      0.00000
    512       9.7234      0.00000
    513       9.7297      0.00000
    514       9.7422      0.00000
    515       9.7471      0.00000
    516       9.7603      0.00000
    517       9.7792      0.00000
    518       9.7939      0.00000
    519       9.8154      0.00000
    520       9.8400      0.00000
    521       9.8477      0.00000
    522       9.8572      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.543  -0.026   0.070  10.274
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.69372-16743.58250-15827.36543    27.22212    15.38280     2.62646
  Hartree  5550.70188  5650.31146  6121.36007     9.82213    16.86177     5.58374
  E(xc)   -4053.93923 -4053.14023 -4048.91034     0.21768     0.10645     0.01098
  Local   -1866.27109 -2156.43970 -3505.21928   -26.68864   -36.74370    -9.97583
  n-local -2182.82017 -2181.37154 -2199.62318     0.93438     0.16399     0.35725
  augment  1164.27380  1162.56112  1166.18088    -0.82171     0.33952     0.06810
  Kinetic 15137.31564 15106.40940 15079.84660   -14.95616     4.01528     1.15821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.52939   -51.34849   -49.82721    -4.27020     0.12611    -0.17108
  in kB     -47.45559   -50.21231   -48.72468    -4.17571     0.12332    -0.16730
  external pressure =      -48.80 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.414E+01 0.100E+03   -.112E+03 0.533E+01 -.127E+03   0.175E+02 -.947E+01 0.268E+02   0.809E-05 0.112E-03 -.126E-04
   0.101E+03 0.354E+01 0.106E+03   -.120E+03 0.383E+01 -.132E+03   0.194E+02 -.738E+01 0.268E+02   -.185E-03 -.107E-03 0.706E-05
   0.105E+03 0.776E+01 0.904E+02   -.122E+03 0.197E+01 -.117E+03   0.170E+02 -.974E+01 0.263E+02   0.126E-03 0.124E-03 0.456E-03
   -.901E+02 0.199E+01 -.968E+02   0.106E+03 -.130E+02 0.123E+03   -.162E+02 0.110E+02 -.266E+02   0.538E-04 0.151E-03 0.191E-04
   -.108E+03 -.662E+01 -.110E+03   0.126E+03 -.218E+01 0.138E+03   -.174E+02 0.880E+01 -.283E+02   -.272E-03 -.838E-04 0.102E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.914E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.702E-04 0.367E-04 0.149E-04
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.646E+00 0.199E+02 0.267E+02   0.822E-04 0.435E-05 0.335E-04
   -.640E+02 0.847E+02 0.102E+03   0.672E+02 -.106E+03 -.129E+03   -.313E+01 0.209E+02 0.268E+02   0.233E-03 0.465E-04 0.663E-04
   -.674E+02 0.901E+02 0.820E+02   0.674E+02 -.111E+03 -.107E+03   -.383E-02 0.207E+02 0.248E+02   -.150E-03 -.259E-05 0.407E-03
   0.450E+02 -.769E+02 -.904E+02   -.433E+02 0.964E+02 0.116E+03   -.164E+01 -.195E+02 -.261E+02   0.151E-03 0.632E-04 0.119E-03
   0.696E+02 -.915E+02 -.109E+03   -.723E+02 0.112E+03 0.136E+03   0.272E+01 -.207E+02 -.273E+02   0.431E-04 -.274E-03 0.135E-03
   0.453E+02 -.760E+02 -.100E+03   -.445E+02 0.958E+02 0.128E+03   -.792E+00 -.198E+02 -.274E+02   0.488E-04 0.806E-06 0.142E-04
   -.425E+02 -.833E+02 0.998E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   0.248E-04 0.878E-04 0.216E-05
   -.427E+02 -.897E+02 0.102E+03   0.600E+02 0.102E+03 -.129E+03   -.173E+02 -.118E+02 0.269E+02   -.936E-05 0.107E-03 -.568E-04
   -.505E+02 -.928E+02 0.979E+02   0.680E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   -.797E-04 0.997E-04 0.424E-03
   0.431E+02 0.749E+02 -.102E+03   -.605E+02 -.832E+02 0.129E+03   0.174E+02 0.832E+01 -.268E+02   0.186E-03 0.242E-03 0.469E-04
   0.567E+02 0.828E+02 -.118E+03   -.726E+02 -.948E+02 0.144E+03   0.160E+02 0.120E+02 -.252E+02   0.207E-03 0.191E-04 -.119E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.957E+01 -.274E+02   0.462E-04 -.282E-04 -.870E-04
   -.932E+02 -.376E+01 0.101E+03   0.111E+03 -.558E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.508E-04 0.122E-03 0.349E-03
   -.915E+02 0.606E+01 0.972E+02   0.109E+03 -.158E+02 -.125E+03   -.178E+02 0.970E+01 0.280E+02   -.484E-03 -.398E-03 -.963E-03
   -.917E+02 -.151E+01 0.102E+03   0.109E+03 -.812E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   0.414E-04 0.421E-04 0.210E-03
   0.875E+02 -.911E+00 -.101E+03   -.104E+03 0.116E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.205E-04 0.127E-03 0.298E-03
   0.854E+02 -.290E+01 -.926E+02   -.100E+03 0.145E+02 0.120E+03   0.150E+02 -.116E+02 -.271E+02   0.141E-03 0.121E-03 -.698E-03
   0.878E+02 0.136E+01 -.989E+02   -.105E+03 0.913E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.302E-04 0.106E-03 0.335E-03
   0.523E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.129E+03   0.588E+00 -.200E+02 0.273E+02   0.200E-03 0.539E-04 0.195E-03
   0.530E+02 -.751E+02 0.935E+02   -.534E+02 0.945E+02 -.122E+03   0.402E+00 -.194E+02 0.284E+02   0.446E-03 -.366E-03 -.967E-03
   0.467E+02 -.768E+02 0.105E+03   -.469E+02 0.964E+02 -.131E+03   0.135E+00 -.196E+02 0.266E+02   -.246E-05 -.422E-04 0.182E-03
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.126E+01 0.194E+02 -.271E+02   0.476E-04 0.411E-04 0.266E-03
   -.510E+02 0.768E+02 -.842E+02   0.490E+02 -.958E+02 0.110E+03   0.206E+01 0.190E+02 -.262E+02   -.254E-03 0.955E-04 -.661E-03
   -.458E+02 0.704E+02 -.990E+02   0.453E+02 -.898E+02 0.127E+03   0.575E+00 0.194E+02 -.284E+02   -.694E-04 0.631E-04 0.399E-03
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.631E-04 0.187E-05 0.374E-03
   0.514E+02 0.581E+02 0.923E+02   -.690E+02 -.630E+02 -.121E+03   0.175E+02 0.494E+01 0.288E+02   0.497E-03 0.788E-03 -.115E-02
   0.429E+02 0.785E+02 0.106E+03   -.598E+02 -.881E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   0.289E-04 0.143E-03 0.220E-03
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.866E+01 -.271E+02   0.325E-04 0.574E-04 0.306E-03
   -.465E+02 -.647E+02 -.106E+03   0.632E+02 0.723E+02 0.133E+03   -.167E+02 -.756E+01 -.263E+02   0.380E-04 0.980E-03 -.707E-03
   -.403E+02 -.741E+02 -.981E+02   0.578E+02 0.822E+02 0.126E+03   -.176E+02 -.803E+01 -.283E+02   -.136E-04 -.306E-03 0.362E-03
   -.652E+02 -.238E+02 0.571E+00   0.909E+02 0.429E+02 -.506E+00   -.258E+02 -.191E+02 -.649E-01   0.861E-04 0.267E-04 0.169E-03
   -.669E+02 -.238E+02 0.227E+01   0.926E+02 0.440E+02 -.191E+01   -.257E+02 -.201E+02 -.360E+00   -.261E-03 0.213E-03 -.429E-03
   -.738E+02 -.200E+02 0.104E+02   0.999E+02 0.383E+02 -.109E+02   -.261E+02 -.182E+02 0.576E+00   0.153E-03 0.155E-04 0.377E-03
   0.667E+02 0.234E+02 0.207E+01   -.926E+02 -.421E+02 -.208E+01   0.260E+02 0.187E+02 0.145E-01   -.554E-04 0.323E-04 0.237E-03
   0.776E+02 0.174E+02 -.238E+01   -.101E+03 -.389E+02 0.212E+01   0.238E+02 0.215E+02 0.256E+00   -.275E-03 -.185E-04 -.403E-03
   0.617E+02 0.238E+02 -.608E+00   -.874E+02 -.430E+02 0.988E+00   0.257E+02 0.192E+02 -.379E+00   0.283E-05 0.105E-04 0.902E-04
   0.521E+02 -.413E+02 -.126E+01   -.816E+02 0.540E+02 0.138E+01   0.295E+02 -.127E+02 -.118E+00   -.362E-04 0.858E-04 0.208E-03
   0.531E+02 -.403E+02 0.207E+01   -.829E+02 0.530E+02 -.242E+01   0.298E+02 -.127E+02 0.348E+00   0.301E-03 0.361E-03 -.532E-03
   0.517E+02 -.417E+02 0.524E+00   -.808E+02 0.553E+02 0.260E+00   0.291E+02 -.136E+02 -.782E+00   0.130E-04 0.119E-03 0.479E-03
   -.512E+02 0.442E+02 0.893E+00   0.804E+02 -.571E+02 -.139E+01   -.292E+02 0.128E+02 0.500E+00   -.106E-04 0.116E-03 0.338E-03
   -.565E+02 0.231E+02 -.746E+01   0.869E+02 -.349E+02 0.739E+01   -.304E+02 0.118E+02 0.673E-01   0.415E-03 0.354E-03 -.457E-03
   -.518E+02 0.438E+02 0.153E+01   0.812E+02 -.565E+02 -.144E+01   -.295E+02 0.127E+02 -.917E-01   -.346E-04 0.843E-04 0.515E-04
   0.108E+02 0.666E+02 -.306E-01   -.699E+01 -.985E+02 0.130E+00   -.377E+01 0.319E+02 -.990E-01   0.111E-03 -.429E-05 0.158E-03
   -.401E+01 0.671E+02 -.614E+01   0.917E+01 -.994E+02 0.709E+01   -.516E+01 0.323E+02 -.946E+00   -.198E-04 0.145E-03 -.462E-03
   0.176E+02 0.700E+02 -.317E+01   -.144E+02 -.102E+03 0.411E+01   -.321E+01 0.317E+02 -.944E+00   -.263E-04 -.899E-04 0.530E-03
   -.952E+01 -.680E+02 -.143E+01   0.589E+01 0.999E+02 0.152E+01   0.363E+01 -.319E+02 -.843E-01   0.111E-03 0.619E-04 0.308E-03
   0.135E+02 -.565E+02 -.320E+01   -.206E+02 0.877E+02 0.292E+01   0.703E+01 -.313E+02 0.282E+00   -.187E-03 0.114E-03 -.354E-03
   -.960E+01 -.668E+02 0.317E+01   0.574E+01 0.987E+02 -.318E+01   0.386E+01 -.319E+02 0.117E-01   0.331E-04 0.118E-04 0.740E-04
   -.858E+02 0.131E+02 0.215E+01   0.114E+03 0.165E+01 -.280E+01   -.285E+02 -.148E+02 0.654E+00   0.661E-04 0.108E-03 0.102E-03
   -.792E+02 0.838E+01 0.171E+02   0.107E+03 0.723E+01 -.202E+02   -.277E+02 -.156E+02 0.303E+01   -.616E-04 0.216E-03 -.500E-03
   -.875E+02 0.133E+02 -.334E+01   0.116E+03 0.157E+01 0.348E+01   -.289E+02 -.148E+02 -.139E+00   0.398E-05 0.643E-04 0.367E-03
   0.843E+02 -.135E+02 0.259E+01   -.113E+03 -.138E+01 -.336E+01   0.285E+02 0.149E+02 0.771E+00   0.107E-03 0.141E-03 0.369E-03
   0.697E+02 0.751E+01 0.256E+01   -.963E+02 -.241E+02 -.309E+01   0.266E+02 0.166E+02 0.541E+00   -.984E-04 0.873E-04 0.106E-03
   0.854E+02 -.126E+02 0.662E+01   -.114E+03 -.222E+01 -.737E+01   0.283E+02 0.149E+02 0.755E+00   0.422E-04 0.339E-04 0.297E-04
   0.319E+02 -.811E+02 0.391E+01   -.590E+02 0.983E+02 -.478E+01   0.270E+02 -.172E+02 0.869E+00   0.274E-04 0.427E-04 0.996E-04
   0.406E+02 -.755E+02 0.806E+01   -.682E+02 0.921E+02 -.104E+02   0.276E+02 -.166E+02 0.234E+01   0.333E-04 0.159E-04 -.491E-03
   0.319E+02 -.849E+02 0.509E+01   -.592E+02 0.103E+03 -.585E+01   0.273E+02 -.177E+02 0.756E+00   -.385E-04 0.666E-04 0.264E-03
   -.350E+02 0.830E+02 0.200E+01   0.622E+02 -.101E+03 -.256E+01   -.272E+02 0.176E+02 0.568E+00   0.936E-04 0.208E-04 0.272E-03
   -.561E+02 0.556E+02 -.179E+02   0.843E+02 -.693E+02 0.195E+02   -.282E+02 0.137E+02 -.160E+01   -.437E-04 -.172E-03 0.164E-03
   -.317E+02 0.805E+02 0.282E+01   0.587E+02 -.977E+02 -.297E+01   -.270E+02 0.173E+02 0.147E+00   0.182E-04 0.109E-04 0.374E-04
   0.555E+02 0.674E+02 0.221E+01   -.569E+02 -.994E+02 -.302E+01   0.141E+01 0.321E+02 0.810E+00   -.190E-04 -.334E-04 0.133E-03
   0.575E+02 0.677E+02 0.107E+02   -.594E+02 -.996E+02 -.121E+02   0.191E+01 0.319E+02 0.145E+01   0.208E-03 0.424E-03 -.349E-03
   0.627E+02 0.681E+02 0.937E+01   -.648E+02 -.100E+03 -.107E+02   0.214E+01 0.321E+02 0.132E+01   -.845E-04 0.167E-03 0.782E-04
   -.546E+02 -.671E+02 0.382E+01   0.561E+02 0.991E+02 -.496E+01   -.146E+01 -.320E+02 0.114E+01   0.884E-04 -.366E-04 0.309E-03
   -.450E+02 -.638E+02 -.295E+02   0.457E+02 0.955E+02 0.356E+02   -.768E+00 -.317E+02 -.607E+01   0.233E-03 0.840E-04 0.179E-03
   -.532E+02 -.675E+02 0.153E+01   0.546E+02 0.995E+02 -.148E+01   -.136E+01 -.320E+02 -.447E-01   -.218E-04 -.590E-04 0.712E-04
   -.774E-01 0.159E+00 0.301E+02   0.521E-01 -.236E-01 -.630E+02   0.258E-01 -.134E+00 0.329E+02   0.481E-05 0.671E-04 0.254E-03
   -.178E+02 -.380E+02 0.289E+02   0.290E+02 0.631E+02 -.465E+02   -.112E+02 -.251E+02 0.177E+02   -.784E-03 -.138E-02 0.164E-02
   -.795E-02 0.193E+01 0.502E+02   -.398E+00 -.235E+01 -.826E+02   0.406E+00 0.416E+00 0.325E+02   -.642E-04 -.445E-04 0.719E-03
   0.217E-01 -.229E+01 0.231E+02   0.329E+00 0.324E+01 -.560E+02   -.349E+00 -.953E+00 0.329E+02   0.218E-04 0.564E-04 -.195E-03
   0.338E+02 0.764E+02 -.495E+02   -.455E+02 -.106E+03 0.653E+02   0.117E+02 0.293E+02 -.158E+02   -.828E-03 -.165E-02 -.288E-02
   0.266E-01 0.280E+00 0.302E+02   -.263E+00 -.509E+00 -.630E+02   0.236E+00 0.229E+00 0.328E+02   -.149E-04 0.183E-04 0.284E-04
   0.107E+03 0.456E+02 0.269E+01   -.105E+03 -.464E+02 -.269E+01   -.195E+01 0.813E+00 0.145E-02   0.120E-04 0.492E-04 0.307E-03
   0.113E+03 0.583E+02 0.127E+02   -.110E+03 -.578E+02 -.129E+02   -.260E+01 -.508E+00 0.195E+00   0.196E-03 0.177E-03 -.712E-03
   0.115E+03 0.356E+02 0.424E+02   -.113E+03 -.369E+02 -.408E+02   -.190E+01 0.129E+01 -.160E+01   0.654E-04 0.366E-03 0.688E-03
   -.105E+03 -.443E+02 -.343E+01   0.103E+03 0.451E+02 0.306E+01   0.189E+01 -.843E+00 0.369E+00   -.906E-04 -.905E-04 0.267E-03
   -.125E+03 -.652E+02 -.679E+01   0.122E+03 0.643E+02 0.774E+01   0.317E+01 0.913E+00 -.949E+00   -.310E-03 -.557E-03 -.960E-03
   -.107E+03 -.483E+02 0.110E+02   0.105E+03 0.490E+02 -.106E+02   0.200E+01 -.730E+00 -.445E+00   -.287E-04 -.473E-04 0.893E-04
   -.965E+02 0.703E+02 0.290E+01   0.961E+02 -.682E+02 -.290E+01   0.328E+00 -.210E+01 0.480E-02   0.453E-04 -.335E-04 0.275E-03
   -.100E+03 0.640E+02 0.239E+01   0.992E+02 -.620E+02 -.315E+01   0.995E+00 -.201E+01 0.770E+00   0.989E-04 -.280E-03 -.347E-03
   -.103E+03 0.720E+02 0.278E+02   0.103E+03 -.700E+02 -.268E+02   0.225E-01 -.201E+01 -.954E+00   -.208E-03 -.492E-04 0.733E-03
   0.934E+02 -.752E+02 -.335E+01   -.932E+02 0.730E+02 0.294E+01   -.274E+00 0.215E+01 0.413E+00   0.110E-03 -.353E-04 0.247E-03
   0.109E+03 -.447E+02 -.169E+02   -.106E+03 0.427E+02 0.170E+02   -.215E+01 0.198E+01 -.689E-01   0.604E-03 -.118E-03 -.696E-03
   0.928E+02 -.690E+02 0.117E+02   -.925E+02 0.669E+02 -.113E+02   -.345E+00 0.208E+01 -.438E+00   0.293E-04 -.270E-04 0.169E-03
   -.104E+02 -.118E+03 0.374E+01   0.880E+01 0.116E+03 -.372E+01   0.160E+01 0.132E+01 -.109E-01   -.284E-04 -.605E-05 0.219E-03
   0.159E+02 -.116E+03 -.470E+01   -.164E+02 0.114E+03 0.386E+01   0.492E+00 0.210E+01 0.840E+00   -.344E-03 -.316E-04 -.379E-03
   -.142E+02 -.124E+03 0.302E+02   0.124E+02 0.123E+03 -.294E+02   0.183E+01 0.120E+01 -.764E+00   0.591E-04 -.277E-03 0.742E-03
   0.106E+02 0.118E+03 -.599E+01   -.894E+01 -.116E+03 0.554E+01   -.167E+01 -.138E+01 0.449E+00   0.395E-04 0.153E-04 0.231E-03
   -.540E+02 0.105E+03 -.102E+02   0.530E+02 -.103E+03 0.106E+02   0.101E+01 -.256E+01 -.424E+00   -.642E-03 0.386E-03 -.612E-03
   0.119E+02 0.116E+03 0.117E+02   -.103E+02 -.114E+03 -.113E+02   -.160E+01 -.138E+01 -.484E+00   -.201E-04 0.388E-04 0.147E-03
   -.745E+01 0.318E+01 -.573E+02   0.752E+01 -.320E+01 0.570E+02   -.749E-01 0.163E-01 0.316E+00   0.204E-04 0.119E-03 -.816E-04
   0.247E+01 0.188E+02 -.446E+02   -.218E+01 -.187E+02 0.451E+02   -.288E+00 -.214E-01 -.484E+00   0.153E-03 -.686E-04 0.670E-03
   0.176E+00 0.249E+01 -.489E+02   -.132E+00 -.244E+01 0.492E+02   -.438E-01 -.523E-01 -.298E+00   0.213E-04 -.227E-04 0.623E-04
   0.114E+02 0.571E+01 0.440E+02   -.113E+02 -.549E+01 -.447E+02   -.141E+00 -.214E+00 0.609E+00   -.126E-03 0.102E-03 0.149E-03
   0.943E+01 -.131E+02 0.540E+02   -.967E+01 0.130E+02 -.532E+02   0.240E+00 0.679E-01 -.747E+00   0.128E-04 0.166E-03 0.392E-03
   0.982E+00 -.387E+00 0.549E+02   -.943E+00 0.367E+00 -.549E+02   -.390E-01 0.203E-01 -.302E-04   -.365E-04 0.366E-04 0.753E-04
   0.308E+01 -.504E+00 -.621E+02   -.301E+01 0.471E+00 0.618E+02   -.722E-01 0.344E-01 0.307E+00   -.853E-04 0.613E-04 0.387E-03
   0.675E+01 -.179E+02 -.575E+02   -.720E+01 0.178E+02 0.571E+02   0.449E+00 0.173E+00 0.341E+00   -.595E-04 0.212E-03 -.126E-02
   0.203E+01 0.386E+01 -.315E+02   -.192E+01 -.374E+01 0.325E+02   -.111E+00 -.117E+00 -.105E+01   0.320E-04 0.471E-04 0.269E-03
   -.552E+01 0.210E+01 0.437E+02   0.545E+01 -.209E+01 -.442E+02   0.680E-01 -.703E-02 0.539E+00   0.531E-04 0.167E-04 0.409E-03
   -.126E+02 -.106E+02 0.257E+02   0.123E+02 0.101E+02 -.268E+02   0.227E+00 0.548E+00 0.114E+01   0.219E-03 0.196E-03 -.131E-02
   0.304E+01 0.321E+01 0.733E+02   -.293E+01 -.314E+01 -.726E+02   -.112E+00 -.703E-01 -.660E+00   -.203E-04 -.142E-04 0.335E-03
   0.102E+02 0.412E+02 0.979E+00   -.112E+02 -.405E+02 -.868E+00   0.997E+00 -.741E+00 -.110E+00   -.360E-04 -.653E-04 0.819E-04
   0.704E+01 0.366E+02 0.587E+01   -.820E+01 -.362E+02 -.578E+01   0.115E+01 -.423E+00 -.928E-01   0.173E-03 -.805E-04 -.403E-03
   0.113E+02 0.430E+02 -.112E+01   -.124E+02 -.421E+02 0.161E+01   0.101E+01 -.940E+00 -.489E+00   0.149E-03 -.195E-04 0.319E-03
   -.862E+01 -.417E+02 0.173E+01   0.966E+01 0.409E+02 -.182E+01   -.104E+01 0.831E+00 0.919E-01   -.601E-04 -.161E-03 0.565E-04
   -.144E+02 -.312E+02 -.162E+01   0.162E+02 0.302E+02 0.162E+01   -.178E+01 0.102E+01 0.113E-02   0.303E-03 -.182E-05 -.447E-03
   -.862E+01 -.416E+02 0.331E+01   0.968E+01 0.408E+02 -.301E+01   -.107E+01 0.771E+00 -.303E+00   0.357E-05 -.349E-04 0.505E-05
   -.412E+02 -.131E+02 0.149E+01   0.410E+02 0.118E+02 -.139E+01   0.149E+00 0.129E+01 -.100E+00   -.349E-04 -.734E-04 0.593E-04
   -.439E+02 -.743E+01 0.582E+01   0.439E+02 0.652E+01 -.597E+01   0.434E-01 0.908E+00 0.149E+00   -.206E-03 -.293E-04 -.473E-03
   -.463E+02 -.175E+02 0.790E+00   0.457E+02 0.160E+02 -.152E+00   0.545E+00 0.145E+01 -.638E+00   -.767E-04 0.104E-03 0.381E-03
   0.423E+02 0.142E+02 0.354E+01   -.419E+02 -.129E+02 -.372E+01   -.337E+00 -.127E+01 0.180E+00   -.788E-04 -.986E-04 0.177E-03
   0.461E+02 -.572E+00 -.645E+01   -.462E+02 0.261E+01 0.624E+01   0.522E-01 -.204E+01 0.216E+00   -.269E-03 0.160E-04 -.347E-03
   0.402E+02 0.121E+02 0.301E+01   -.401E+02 -.108E+02 -.271E+01   -.135E+00 -.128E+01 -.297E+00   -.150E-04 -.567E-04 -.396E-04
   0.316E+02 -.286E+02 0.298E+00   -.304E+02 0.291E+02 -.184E+00   -.113E+01 -.507E+00 -.113E+00   -.573E-04 -.820E-04 0.481E-04
   0.254E+02 -.249E+02 -.815E+00   -.249E+02 0.256E+02 0.146E-01   -.558E+00 -.686E+00 0.799E+00   -.507E-04 -.207E-03 -.276E-03
   0.327E+02 -.285E+02 0.427E+01   -.316E+02 0.289E+02 -.365E+01   -.112E+01 -.406E+00 -.627E+00   0.223E-04 -.124E-03 0.247E-03
   -.310E+02 0.278E+02 -.356E+00   0.297E+02 -.283E+02 0.218E+00   0.123E+01 0.549E+00 0.141E+00   -.159E-04 -.289E-04 0.247E-04
   -.176E+02 0.176E+02 -.157E+02   0.173E+02 -.179E+02 0.140E+02   0.271E+00 0.214E+00 0.173E+01   0.620E-04 0.126E-03 -.525E-04
   -.307E+02 0.295E+02 0.304E+01   0.295E+02 -.300E+02 -.264E+01   0.116E+01 0.514E+00 -.400E+00   -.172E-04 -.381E-05 0.633E-04
   0.786E+00 0.925E+00 -.776E+02   -.870E+00 -.114E+01 0.854E+02   0.842E-01 0.214E+00 -.783E+01   -.849E-05 -.123E-04 -.631E-05
   -.111E+02 -.183E+02 -.346E+02   0.131E+02 0.231E+02 0.380E+02   -.198E+01 -.488E+01 -.336E+01   0.929E-04 0.277E-03 0.660E-04
   -.293E+00 -.302E+00 -.755E+02   0.339E+00 0.352E+00 0.833E+02   -.462E-01 -.498E-01 -.785E+01   -.254E-05 0.396E-05 0.900E-05
   0.840E-02 0.357E+00 -.751E+02   -.804E-02 -.389E+00 0.829E+02   0.150E-03 0.326E-01 -.786E+01   -.186E-05 0.663E-05 0.328E-04
   -.152E+01 -.688E+01 0.554E+02   0.177E+01 0.778E+01 -.624E+02   -.268E+00 -.923E+00 0.701E+01   -.641E-04 -.124E-03 -.417E-03
   -.636E+00 -.244E+00 -.713E+02   0.711E+00 0.305E+00 0.792E+02   -.741E-01 -.603E-01 -.787E+01   -.699E-05 -.330E-05 0.513E-04
   0.196E+02 0.411E+02 -.387E+02   -.223E+02 -.472E+02 0.428E+02   0.267E+01 0.603E+01 -.408E+01   0.372E-04 0.123E-03 -.137E-03
 -----------------------------------------------------------------------------------------------
   -.990E+00 -.208E+01 -.989E+02   -.249E-12 0.355E-12 0.142E-13   0.993E+00 0.207E+01 0.989E+02   0.806E-04 0.190E-02 0.629E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84474      0.68032      0.43226         0.000810      0.000468      0.000991
      2.72916      0.59709      7.40444        -0.004223     -0.001306      0.002654
      2.89729      0.69446     14.24474        -0.001340     -0.000330      0.000436
      1.86848      7.53793      6.39281         0.002017      0.002309      0.001127
      2.00002      7.58058     13.29154        -0.000383      0.000995      0.000325
      1.87100      7.54841     20.21919        -0.000353      0.000094      0.001314
      7.54718      2.10818      0.43645         0.001035      0.000781      0.001045
      7.61390      2.08458      7.37790         0.005318     -0.000938      0.002864
      7.48763      2.11395     14.26638         0.001103     -0.001039      0.001215
     -2.65885      6.11753      6.37050         0.001446      0.000936     -0.001187
     -2.84857      6.21952     13.26378        -0.000819      0.000317     -0.000340
     -2.70447      6.13011     20.21320         0.000661      0.000816      0.000852
      3.94356      5.46948      0.43967        -0.000367      0.000944      0.001426
      3.96890      5.54886      7.38485         0.001312      0.001552      0.000173
      3.95496      5.46504     14.28309        -0.000123      0.004206      0.001625
      0.82373      2.87373      6.41465         0.000957      0.001702      0.001740
      0.77635      2.44759     13.08984        -0.001035     -0.008850     -0.005679
      0.82360      2.83997     20.20138        -0.000308     -0.000904      0.000318
      1.94144      7.59238      3.89393         0.000926      0.001165     -0.000292
      2.00126      7.56623     10.79960        -0.009893     -0.004421     -0.001033
      1.94485      7.58534     17.72058         0.000936      0.000583      0.000698
      2.90398      0.72180      2.93410         0.001533      0.000600     -0.000854
      2.96499      0.74724      9.88636        -0.000355      0.000583      0.000883
      2.87883      0.72148     16.75053         0.000438      0.000915     -0.001066
     -2.74924      6.14432      3.87453         0.002690      0.000842     -0.000933
     -2.75685      6.13974     10.78004         0.008903     -0.004483     -0.000679
     -2.75008      6.13842     17.71082        -0.000100      0.000443      0.000311
      7.46697      2.14780      2.93678         0.000218      0.001756     -0.000242
      7.36795      2.22223      9.85651         0.000013      0.001456      0.002492
      7.48094      2.18022     16.76433        -0.000927      0.001661     -0.000624
      0.82683      2.76760      3.90917        -0.000636     -0.000269     -0.000249
      0.85337      2.98971     10.66696         0.004056      0.007058     -0.002588
      0.82575      2.82670     17.69635         0.000079      0.000728     -0.000967
      3.95269      5.38306      2.94090         0.000103      0.000320     -0.000435
      3.94258      5.42972      9.88788         0.000054      0.007491     -0.002488
      3.94136      5.32850     16.77986        -0.000383     -0.003313      0.000431
     -0.84196      4.01907      1.68408         0.000712      0.000506      0.000658
     -0.89316      4.07052      8.60027         0.001422      0.004374      0.001657
     -0.82332      4.00582     15.45104         0.001288     -0.000918     -0.000223
      5.61930      4.25560      5.13594         0.001768      0.002071     -0.000610
      5.69279      4.17770     12.04915         0.000452      0.001979     -0.000895
      5.62505      4.24182     18.96945         0.000637      0.000783      0.000992
      1.70902      5.51829      1.69030         0.000303      0.001056      0.001122
      1.71888      5.55639      8.60743        -0.000776      0.003382     -0.001633
      1.71215      5.54663     15.51813        -0.000656      0.002422      0.001766
      3.05888      2.72339      5.15424        -0.000375      0.000710      0.000829
      3.06554      2.69179     11.99579        -0.001256      0.002779     -0.000855
      3.06343      2.74347     18.94865        -0.000136      0.000686      0.000055
     -0.85914      6.98967      1.68183         0.001042      0.000507      0.000356
     -0.84933      6.98063      8.63721         0.001054     -0.001414      0.000337
     -0.86564      6.99386     15.51531        -0.000927     -0.000613      0.001399
      5.64917      1.28340      5.14884         0.001326      0.000830      0.001127
      5.65807      1.25406     12.03774        -0.000509     -0.001081     -0.000011
      5.63938      1.27949     18.95547         0.000206     -0.000033      0.000496
      5.02764      1.02890      1.64322        -0.000100      0.000611      0.000054
      4.99414      1.03585      8.47094        -0.002453      0.002140     -0.002007
      5.04006      1.02944     15.50234        -0.000534      0.000155     -0.000256
     -0.25039      7.24681      5.09836         0.000385      0.001201      0.002070
     -0.14890      7.18921     12.04569        -0.003655      0.001631      0.006366
     -0.24685      7.23885     18.91424        -0.000138      0.000298     -0.000129
      6.14957      3.83230      1.63407         0.000941      0.000854     -0.000115
      6.12007      3.84236      8.45140         0.000765     -0.000030     -0.001430
      6.15217      3.86707     15.46045         0.001172      0.000232     -0.001658
     -1.36813      4.41186      5.08660         0.001381      0.000493      0.000843
     -1.35042      4.53768     12.11838         0.000217     -0.003492      0.005304
     -1.36912      4.43143     18.94044         0.000451      0.000430      0.000651
      3.15218      3.39808      1.64086         0.000132      0.001694      0.000351
      3.16242      3.44144      8.54216         0.001105      0.000458      0.001470
      3.10221      3.39183     15.41880        -0.001802      0.000823     -0.003581
      1.62240      4.84997      5.10076         0.000705      0.001587      0.000440
      1.60499      4.75346     12.27255        -0.000422     -0.001101      0.005280
      1.61553      4.86238     18.94352        -0.000315      0.001019      0.000966
      4.77644      8.26602      1.91265         0.000430      0.000821      0.000984
      4.73277      8.21930      9.09571        -0.001536     -0.000591      0.012900
      4.76680      8.26523     15.85623        -0.000430      0.000001      0.000566
      4.77757      8.25488      5.36716         0.001154      0.001191     -0.000761
      0.08028      0.24243     11.85783        -0.004493     -0.008432     -0.012003
      4.77655      8.26442     19.16323        -0.000015      0.000082      0.000076
      1.19333      2.06481      1.66224         0.000215      0.000800      0.000398
      1.18415      2.03736      8.56097        -0.000372      0.000318      0.001281
      1.17103      2.02134     15.52029        -0.000787     -0.000480     -0.002099
      3.57571      6.19337      5.10180         0.000559      0.001537      0.000235
      3.55961      6.12413     12.12119        -0.000077      0.003229      0.001004
      3.57400      6.19039     18.96653         0.000028      0.000095      0.000129
      2.38491      8.26848      1.66247         0.000482      0.000904      0.000468
      7.10401      0.02295      8.53423        -0.002974      0.001886      0.003188
      7.18766      0.01051     15.54514        -0.000348     -0.000096      0.000721
     -2.38827      8.26561      5.09178         0.000875      0.001230      0.000161
     -2.16532      8.24468     12.04904        -0.004912      0.000064      0.000532
     -2.37762      8.26804     18.95985         0.000035      0.000815     -0.000062
      5.96881      6.19474      1.65765         0.000275      0.000909      0.000124
     -3.45561      6.18561      8.51154         0.007823     -0.001353      0.001071
      5.94193      6.22341     15.53674        -0.000070      0.000437      0.000283
      8.35646      2.05197      5.09571         0.000236      0.000530      0.000914
      7.97646      2.27459     12.04718         0.002671     -0.004269      0.000867
      8.35349      2.07020     18.96249         0.000100      0.000308     -0.000019
      0.01209      5.51437      6.83506         0.001606      0.000800      0.000641
      0.00977      5.57957     13.85233        -0.000559      0.000667      0.001859
      0.00205      5.52016     20.69400         0.000329      0.001068      0.000240
      4.75643      2.78245      6.78635        -0.000150      0.003520     -0.000216
      4.74258      2.73379     13.78800        -0.000274      0.000225     -0.001202
      4.77176      2.74863     20.66577         0.000032      0.000643     -0.000211
      4.77863      2.75270      3.38198         0.000805      0.000903      0.000316
      4.75570      2.74644     10.25346         0.000851      0.000187      0.000793
      4.77529      2.78149     17.25669        -0.000372      0.001177     -0.000150
     -0.00378      5.51266      3.36938         0.000292      0.001559      0.000840
      0.04861      5.44268     10.30217         0.000821      0.002102      0.002620
     -0.00301      5.49315     17.24326         0.000007     -0.000230      0.000885
      3.67486      0.24756      1.67229         0.000103      0.002734      0.000619
      3.65958      0.23272      8.59261        -0.002421      0.004956     -0.000470
      3.68480      0.25511     15.51583        -0.001764      0.002096      0.002366
      1.10487      8.02283      5.12756         0.000707      0.004128      0.002502
      1.18576      8.00276     12.04231        -0.006142      0.001402      0.000757
      1.10567      8.02083     18.95538        -0.000239      0.001761      0.000111
      7.50104      3.04882      1.67204         0.000572     -0.000114      0.000881
      7.47622      3.07696      8.56029        -0.000621     -0.000929      0.000435
      7.49089      3.06807     15.49834        -0.000448     -0.001509      0.001039
     -2.71020      5.20819      5.11019         0.000056      0.000298      0.001348
     -2.74216      5.25965     12.05258         0.001182     -0.004176     -0.000661
     -2.72112      5.21457     18.96190        -0.000608     -0.000343      0.000454
      3.15451      4.96021      1.67742         0.001517      0.000502      0.000734
      3.16678      5.00464      8.59526         0.004401      0.007416     -0.001342
      3.14165      4.95063     15.50864         0.001244      0.001251      0.001519
      1.61359      3.28785      5.14038         0.002629      0.000252      0.002998
      1.60870      3.21868     11.99914         0.005051      0.000210     -0.004701
      1.61666      3.29952     18.95126         0.001077     -0.000495     -0.000538
      4.76715      8.22824      6.34467         0.000987      0.000352     -0.002139
      0.40740      1.06915     12.37262        -0.004357     -0.014661     -0.021275
     -4.76955      8.27078     20.14205         0.000241      0.000611      0.000296
      4.77655      8.26191      2.89090         0.000487      0.000949      0.000888
      0.12973      0.40034     10.86106        -0.011107     -0.027214     -0.017633
     -4.77566      8.27322     16.83579         0.000376      0.000952      0.002137
      4.39626      7.45356      9.60994        -0.011954     -0.034881     -0.012150
 -----------------------------------------------------------------------------------
    total drift:                                0.003280     -0.004184     -0.006911


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69583620 eV

  energy  without entropy=     -941.69583620  energy(sigma->0) =     -941.69583620
 
 d Force = 0.6273427E-03[ 0.613E-03, 0.642E-03]  d Energy = 0.6256622E-03 0.168E-05
 d Force = 0.1747536E+00[ 0.175E+00, 0.175E+00]  d Ewald  = 0.1747544E+00-0.831E-06


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.52939     -4.27020     -0.17108
     -4.27020    -51.34849      0.12611
     -0.17108      0.12611    -49.82721
  FORCES: max atom, RMS     0.038822    0.006270
  FORCE total and by dimension    0.072304    0.034881
  Stress total and by dimension   86.666489   51.348494
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.252E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6705
 eigenvalue spectrum of G is  0.2027  2.4045  2.4045


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


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

 real space projection operators:
  total allocation   :      61449.31 KBytes
  max/ min on nodes  :       5758.54       4789.61

    ORTHCH:  cpu time    0.29: real time    0.29
     LOOP+:  cpu time    9.55: real time    9.60


----------------------------------------- Iteration   23(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.2692498E-03  (-0.6078958E-02)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8836668 magnetization 

 Broyden mixing:
  rms(total) = 0.51520E-02    rms(broyden)= 0.51198E-02
  rms(prec ) = 0.52535E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.20662101
  -Hartree energ DENC   =    -17322.32933677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95490265
  PAW double counting   =    101782.64069447  -101779.16924059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65490471
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69610546 eV

  energy without entropy =     -941.69610546  energy(sigma->0) =     -941.69610546


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




----------------------------------------- Iteration   23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.30: real time    0.30
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1294306E-03  (-0.1448865E-03)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8836243 magnetization 

 Broyden mixing:
  rms(total) = 0.26105E-02    rms(broyden)= 0.26024E-02
  rms(prec ) = 0.27210E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9765
  0.9765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.20662101
  -Hartree energ DENC   =    -17322.34212357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95583182
  PAW double counting   =    101782.97472494  -101779.50358106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64286650
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69623489 eV

  energy without entropy =     -941.69623489  energy(sigma->0) =     -941.69623489


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




----------------------------------------- Iteration   23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.83: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4696
 total energy-change (2. order) : 0.1140368E-04  (-0.4296262E-05)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8836643 magnetization 

 Broyden mixing:
  rms(total) = 0.16069E-02    rms(broyden)= 0.16058E-02
  rms(prec ) = 0.16777E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6448
  1.0152  2.2743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.20662101
  -Hartree energ DENC   =    -17322.33635844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95553886
  PAW double counting   =    101783.05349221  -101779.58275322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64792237
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69622349 eV

  energy without entropy =     -941.69622349  energy(sigma->0) =     -941.69622349


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




----------------------------------------- Iteration   23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3858
 total energy-change (2. order) : 0.1847031E-05  (-0.3222488E-05)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8837408 magnetization 

 Broyden mixing:
  rms(total) = 0.47861E-03    rms(broyden)= 0.47783E-03
  rms(prec ) = 0.50961E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4210
  2.2233  1.0198  1.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.20662101
  -Hartree energ DENC   =    -17322.33041082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95533437
  PAW double counting   =    101783.15713175  -101779.68711412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65294229
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69622164 eV

  energy without entropy =     -941.69622164  energy(sigma->0) =     -941.69622164


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




----------------------------------------- Iteration   23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.54: real time    0.53
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.89: real time    0.90

 eigenvalue-minimisations  :  2769
 total energy-change (2. order) : 0.9186188E-06  (-0.2212949E-06)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8837408 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.20662101
  -Hartree energ DENC   =    -17322.33285562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95552817
  PAW double counting   =    101783.18349386  -101779.71354820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65061840
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69622072 eV

  energy without entropy =     -941.69622072  energy(sigma->0) =     -941.69622072


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2488       2 -71.6258       3 -71.5848       4 -71.3756       5 -71.8002
       6 -71.2419       7 -71.2386       8 -71.6174       9 -71.6138      10 -71.4095
      11 -71.7563      12 -71.2559      13 -71.2511      14 -71.5206      15 -71.5944
      16 -71.3752      17 -72.0964      18 -71.2418      19 -71.3330      20 -71.8073
      21 -71.3078      22 -71.2336      23 -71.6447      24 -71.4541      25 -71.3434
      26 -71.7270      27 -71.3176      28 -71.2261      29 -71.7037      30 -71.4352
      31 -71.3334      32 -71.7615      33 -71.3233      34 -71.2356      35 -71.7091
      36 -71.4520      37 -71.4647      38 -71.8120      39 -71.7826      40 -71.6087
      41 -72.0506      42 -71.5190      43 -71.4697      44 -71.7549      45 -71.7475
      46 -71.6143      47 -71.9802      48 -71.5164      49 -71.4683      50 -71.8111
      51 -71.7772      52 -71.5872      53 -72.1178      54 -71.5033      55 -71.4443
      56 -71.8598      57 -71.7133      58 -71.5603      59 -72.1326      60 -71.4880
      61 -71.4404      62 -71.8177      63 -71.6996      64 -71.5563      65 -72.0628
      66 -71.4980      67 -71.4495      68 -71.7723      69 -71.7386      70 -71.5724
      71 -72.0599      72 -71.4932      73 -70.9212      74 -71.4974      75 -71.0926
      76 -71.0787      77 -73.4847      78 -70.9746      79 -44.3443      80 -44.9081
      81 -44.6905      82 -44.4498      83 -45.2643      84 -44.3772      85 -44.3161
      86 -44.7408      87 -44.5270      88 -44.4604      89 -44.9508      90 -44.3797
      91 -44.3180      92 -44.8115      93 -44.5361      94 -44.4456      95 -45.0839
      96 -44.3690      97 -44.8635      98 -44.9142      99 -44.6443     100 -44.7165
     101 -45.0354     102 -44.5675     103 -44.7089     104 -45.0857     105 -44.8071
     106 -44.6133     107 -45.0433     108 -44.7280     109 -86.2833     110 -86.6648
     111 -86.5583     112 -86.3974     113 -86.8849     114 -86.3217     115 -86.2794
     116 -86.6624     117 -86.5642     118 -86.4133     119 -86.8230     120 -86.3320
     121 -86.2864     122 -86.6335     123 -86.5656     124 -86.4116     125 -86.9135
     126 -86.3306     127 -35.8307     128 -36.6424     129 -35.6920     130 -35.6501
     131 -36.5525     132 -35.7214     133 -36.2827
 
 
 
 E-fermi :   2.2575     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3785      2.00000
      2     -36.2285      2.00000
      3     -36.1963      2.00000
      4     -36.1581      2.00000
      5     -36.1508      2.00000
      6     -36.0910      2.00000
      7     -36.0467      2.00000
      8     -36.0219      2.00000
      9     -35.9717      2.00000
     10     -35.9353      2.00000
     11     -35.9169      2.00000
     12     -35.8682      2.00000
     13     -35.8490      2.00000
     14     -35.8462      2.00000
     15     -35.8165      2.00000
     16     -35.8101      2.00000
     17     -35.7580      2.00000
     18     -35.7302      2.00000
     19     -35.6867      2.00000
     20     -35.6623      2.00000
     21     -35.6535      2.00000
     22     -35.5843      2.00000
     23     -35.5741      2.00000
     24     -35.5696      2.00000
     25     -35.5046      2.00000
     26     -35.5014      2.00000
     27     -35.4937      2.00000
     28     -35.4671      2.00000
     29     -35.4434      2.00000
     30     -35.4405      2.00000
     31     -18.6307      2.00000
     32     -18.5822      2.00000
     33     -18.5482      2.00000
     34     -18.4013      2.00000
     35     -18.3583      2.00000
     36     -18.3014      2.00000
     37     -18.2746      2.00000
     38     -18.2498      2.00000
     39     -18.2366      2.00000
     40     -18.1895      2.00000
     41     -18.1316      2.00000
     42     -18.0819      2.00000
     43     -18.0710      2.00000
     44     -18.0684      2.00000
     45     -18.0127      2.00000
     46     -18.0056      2.00000
     47     -17.9790      2.00000
     48     -17.8973      2.00000
     49     -17.8947      2.00000
     50     -17.6743      2.00000
     51     -17.5697      2.00000
     52     -17.5203      2.00000
     53     -17.5170      2.00000
     54     -17.4733      2.00000
     55     -17.4331      2.00000
     56     -17.4154      2.00000
     57     -17.3932      2.00000
     58     -17.3569      2.00000
     59     -17.3421      2.00000
     60     -17.3206      2.00000
     61     -17.3003      2.00000
     62     -17.2895      2.00000
     63     -17.2844      2.00000
     64     -17.2609      2.00000
     65     -17.2411      2.00000
     66     -17.2296      2.00000
     67     -17.1968      2.00000
     68     -17.1779      2.00000
     69     -17.1701      2.00000
     70     -17.1586      2.00000
     71     -17.1530      2.00000
     72     -17.1428      2.00000
     73     -17.1331      2.00000
     74     -17.1312      2.00000
     75     -17.1086      2.00000
     76     -17.0981      2.00000
     77     -17.0884      2.00000
     78     -17.0751      2.00000
     79     -17.0592      2.00000
     80     -17.0548      2.00000
     81     -17.0505      2.00000
     82     -17.0337      2.00000
     83     -17.0219      2.00000
     84     -17.0062      2.00000
     85     -17.0011      2.00000
     86     -16.9875      2.00000
     87     -16.9817      2.00000
     88     -16.9713      2.00000
     89     -16.9629      2.00000
     90     -16.9597      2.00000
     91     -16.9526      2.00000
     92     -16.9467      2.00000
     93     -16.9411      2.00000
     94     -16.9247      2.00000
     95     -16.9068      2.00000
     96     -16.9003      2.00000
     97     -16.8817      2.00000
     98     -16.8753      2.00000
     99     -16.8700      2.00000
    100     -16.8578      2.00000
    101     -16.8422      2.00000
    102     -16.8403      2.00000
    103     -16.8270      2.00000
    104     -16.8245      2.00000
    105     -16.8158      2.00000
    106     -16.8074      2.00000
    107     -16.7970      2.00000
    108     -16.7852      2.00000
    109     -16.7787      2.00000
    110     -16.7576      2.00000
    111     -16.7492      2.00000
    112     -16.7381      2.00000
    113     -16.7145      2.00000
    114     -16.7117      2.00000
    115     -16.7090      2.00000
    116     -16.7051      2.00000
    117     -16.6908      2.00000
    118     -16.6886      2.00000
    119     -16.6734      2.00000
    120     -16.6614      2.00000
    121     -16.6466      2.00000
    122     -16.6337      2.00000
    123     -16.6091      2.00000
    124     -16.6059      2.00000
    125     -16.6017      2.00000
    126     -16.5873      2.00000
    127     -16.5766      2.00000
    128     -16.5734      2.00000
    129     -16.5545      2.00000
    130     -16.5531      2.00000
    131     -16.5402      2.00000
    132     -16.4969      2.00000
    133     -16.4953      2.00000
    134     -16.4656      2.00000
    135     -16.4308      2.00000
    136     -16.4300      2.00000
    137     -16.4113      2.00000
    138     -16.3630      2.00000
    139     -16.3552      2.00000
    140     -15.7570      2.00000
    141     -15.6916      2.00000
    142     -15.6795      2.00000
    143     -15.6511      2.00000
    144     -15.5634      2.00000
    145     -15.5124      2.00000
    146     -15.4658      2.00000
    147     -15.4626      2.00000
    148     -15.4456      2.00000
    149     -15.4354      2.00000
    150     -15.4040      2.00000
    151     -15.3801      2.00000
    152     -15.3536      2.00000
    153     -15.3479      2.00000
    154     -15.3440      2.00000
    155     -15.3302      2.00000
    156     -15.3264      2.00000
    157     -15.2919      2.00000
    158     -15.2664      2.00000
    159     -15.2636      2.00000
    160     -15.2331      2.00000
    161     -15.2065      2.00000
    162     -15.1930      2.00000
    163     -15.1878      2.00000
    164     -15.1820      2.00000
    165     -15.1804      2.00000
    166     -15.1654      2.00000
    167     -15.1463      2.00000
    168     -15.1353      2.00000
    169     -15.1284      2.00000
    170     -15.1209      2.00000
    171     -15.1021      2.00000
    172     -15.0984      2.00000
    173     -15.0751      2.00000
    174     -15.0701      2.00000
    175     -15.0690      2.00000
    176     -15.0166      2.00000
    177     -15.0024      2.00000
    178     -15.0009      2.00000
    179     -14.9800      2.00000
    180     -14.9726      2.00000
    181     -14.9698      2.00000
    182     -14.9414      2.00000
    183     -14.9384      2.00000
    184     -14.9338      2.00000
    185     -14.9299      2.00000
    186     -14.9030      2.00000
    187     -14.8756      2.00000
    188     -14.8702      2.00000
    189     -14.8417      2.00000
    190     -14.8384      2.00000
    191     -14.8366      2.00000
    192     -14.7744      2.00000
    193     -14.7700      2.00000
    194     -14.7554      2.00000
    195     -14.6600      2.00000
    196     -14.6334      2.00000
    197     -14.5380      2.00000
    198     -14.4692      2.00000
    199      -6.2414      2.00000
    200      -5.4933      2.00000
    201      -5.2204      2.00000
    202      -5.1762      2.00000
    203      -5.1747      2.00000
    204      -5.1073      2.00000
    205      -5.0095      2.00000
    206      -4.9892      2.00000
    207      -4.9548      2.00000
    208      -4.9108      2.00000
    209      -4.9021      2.00000
    210      -4.8254      2.00000
    211      -4.7707      2.00000
    212      -4.7580      2.00000
    213      -4.6788      2.00000
    214      -4.6718      2.00000
    215      -4.6559      2.00000
    216      -4.6025      2.00000
    217      -4.6009      2.00000
    218      -3.3739      2.00000
    219      -3.3200      2.00000
    220      -3.3016      2.00000
    221      -3.2159      2.00000
    222      -3.1553      2.00000
    223      -3.0997      2.00000
    224      -3.0824      2.00000
    225      -3.0626      2.00000
    226      -3.0542      2.00000
    227      -2.9803      2.00000
    228      -2.9653      2.00000
    229      -2.9629      2.00000
    230      -2.9307      2.00000
    231      -2.9170      2.00000
    232      -2.9060      2.00000
    233      -2.8719      2.00000
    234      -2.8578      2.00000
    235      -2.8537      2.00000
    236      -2.8317      2.00000
    237      -2.8178      2.00000
    238      -2.7983      2.00000
    239      -2.7854      2.00000
    240      -2.7732      2.00000
    241      -2.7637      2.00000
    242      -2.7471      2.00000
    243      -2.7290      2.00000
    244      -2.7086      2.00000
    245      -2.6767      2.00000
    246      -2.6617      2.00000
    247      -2.6420      2.00000
    248      -2.6394      2.00000
    249      -2.6286      2.00000
    250      -2.6121      2.00000
    251      -2.6027      2.00000
    252      -2.5892      2.00000
    253      -2.5497      2.00000
    254      -2.5339      2.00000
    255      -2.5207      2.00000
    256      -2.5119      2.00000
    257      -2.4969      2.00000
    258      -2.4805      2.00000
    259      -2.4607      2.00000
    260      -2.4542      2.00000
    261      -2.3963      2.00000
    262      -2.3842      2.00000
    263      -2.3792      2.00000
    264      -2.3573      2.00000
    265      -2.3528      2.00000
    266      -2.3370      2.00000
    267      -2.3079      2.00000
    268      -2.2957      2.00000
    269      -2.2886      2.00000
    270      -2.2071      2.00000
    271      -2.2030      2.00000
    272      -2.1981      2.00000
    273      -2.1781      2.00000
    274      -2.1741      2.00000
    275      -2.1687      2.00000
    276      -1.9475      2.00000
    277      -1.6413      2.00000
    278      -1.3348      2.00000
    279      -1.2880      2.00000
    280      -1.2507      2.00000
    281      -1.0781      2.00000
    282      -1.0663      2.00000
    283      -1.0146      2.00000
    284      -0.9702      2.00000
    285      -0.9210      2.00000
    286      -0.9125      2.00000
    287      -0.8817      2.00000
    288      -0.8658      2.00000
    289      -0.8496      2.00000
    290      -0.8259      2.00000
    291      -0.7581      2.00000
    292      -0.7533      2.00000
    293      -0.7179      2.00000
    294      -0.7130      2.00000
    295      -0.6832      2.00000
    296      -0.6537      2.00000
    297      -0.6402      2.00000
    298      -0.6250      2.00000
    299      -0.6080      2.00000
    300      -0.5896      2.00000
    301      -0.5754      2.00000
    302      -0.5634      2.00000
    303      -0.5539      2.00000
    304      -0.5365      2.00000
    305      -0.5182      2.00000
    306      -0.4986      2.00000
    307      -0.4514      2.00000
    308      -0.4365      2.00000
    309      -0.4141      2.00000
    310      -0.4101      2.00000
    311      -0.4043      2.00000
    312      -0.3918      2.00000
    313      -0.3855      2.00000
    314      -0.3783      2.00000
    315      -0.3705      2.00000
    316      -0.3561      2.00000
    317      -0.3173      2.00000
    318      -0.3098      2.00000
    319      -0.2938      2.00000
    320      -0.2844      2.00000
    321      -0.2653      2.00000
    322      -0.2584      2.00000
    323      -0.2329      2.00000
    324      -0.2288      2.00000
    325      -0.1920      2.00000
    326      -0.1837      2.00000
    327      -0.1344      2.00000
    328      -0.1298      2.00000
    329      -0.1198      2.00000
    330      -0.1131      2.00000
    331      -0.1021      2.00000
    332      -0.0973      2.00000
    333      -0.0779      2.00000
    334      -0.0673      2.00000
    335      -0.0363      2.00000
    336      -0.0083      2.00000
    337      -0.0011      2.00000
    338       0.0179      2.00000
    339       0.0637      2.00000
    340       0.0746      2.00000
    341       0.0966      2.00000
    342       0.1454      2.00000
    343       0.1511      2.00000
    344       0.1573      2.00000
    345       0.1751      2.00000
    346       0.2078      2.00000
    347       0.2209      2.00000
    348       0.2264      2.00000
    349       0.2603      2.00000
    350       0.2653      2.00000
    351       0.2701      2.00000
    352       0.2759      2.00000
    353       0.2836      2.00000
    354       0.3079      2.00000
    355       0.3611      2.00000
    356       0.3673      2.00000
    357       0.3779      2.00000
    358       0.3899      2.00000
    359       0.4002      2.00000
    360       0.4311      2.00000
    361       0.4379      2.00000
    362       0.4439      2.00000
    363       0.5074      2.00000
    364       0.5112      2.00000
    365       0.5573      2.00000
    366       0.6349      2.00000
    367       0.6376      2.00000
    368       0.7388      2.00000
    369       0.7673      2.00000
    370       0.7947      2.00000
    371       0.8747      2.00000
    372       0.8969      2.00000
    373       0.9200      2.00000
    374       0.9782      2.00000
    375       0.9927      2.00000
    376       1.0033      2.00000
    377       1.0215      2.00000
    378       1.0306      2.00000
    379       1.0598      2.00000
    380       1.0634      2.00000
    381       1.0891      2.00000
    382       1.1056      2.00000
    383       1.1307      2.00000
    384       1.1540      2.00000
    385       1.1655      2.00000
    386       1.1719      2.00000
    387       1.1918      2.00000
    388       1.1993      2.00000
    389       1.2113      2.00000
    390       1.2300      2.00000
    391       1.2528      2.00000
    392       1.2735      2.00000
    393       1.2829      2.00000
    394       1.2965      2.00000
    395       1.3086      2.00000
    396       1.3162      2.00000
    397       1.3373      2.00000
    398       1.3591      2.00000
    399       1.3982      2.00000
    400       1.4167      2.00000
    401       1.4267      2.00000
    402       1.4427      2.00000
    403       1.4480      2.00000
    404       1.4673      2.00000
    405       1.4726      2.00000
    406       1.4757      2.00000
    407       1.4976      2.00000
    408       1.5117      2.00000
    409       1.5224      2.00000
    410       1.5591      2.00000
    411       1.5671      2.00000
    412       1.5747      2.00000
    413       1.6005      2.00000
    414       1.6101      2.00000
    415       1.6290      2.00000
    416       1.6406      2.00000
    417       1.6581      2.00000
    418       1.6875      2.00000
    419       1.7040      2.00000
    420       1.7258      2.00000
    421       1.7303      2.00000
    422       1.7606      2.00000
    423       1.7654      2.00000
    424       1.8215      2.00000
    425       1.8278      2.00000
    426       1.8480      2.00000
    427       1.9002      2.00000
    428       1.9011      2.00000
    429       1.9236      2.00000
    430       1.9764      2.00000
    431       1.9818      2.00000
    432       1.9956      2.00000
    433       7.0188      0.00000
    434       7.6780      0.00000
    435       7.7317      0.00000
    436       8.1145      0.00000
    437       8.1597      0.00000
    438       8.2576      0.00000
    439       8.3627      0.00000
    440       8.4185      0.00000
    441       8.4414      0.00000
    442       8.4881      0.00000
    443       8.5136      0.00000
    444       8.5351      0.00000
    445       8.5691      0.00000
    446       8.5894      0.00000
    447       8.6076      0.00000
    448       8.6349      0.00000
    449       8.7002      0.00000
    450       8.7039      0.00000
    451       8.7358      0.00000
    452       8.7527      0.00000
    453       8.7694      0.00000
    454       8.7986      0.00000
    455       8.8361      0.00000
    456       8.8504      0.00000
    457       8.8796      0.00000
    458       8.8913      0.00000
    459       8.9158      0.00000
    460       8.9287      0.00000
    461       8.9335      0.00000
    462       8.9383      0.00000
    463       8.9635      0.00000
    464       8.9721      0.00000
    465       8.9875      0.00000
    466       8.9953      0.00000
    467       9.0310      0.00000
    468       9.0521      0.00000
    469       9.0755      0.00000
    470       9.1065      0.00000
    471       9.1337      0.00000
    472       9.1799      0.00000
    473       9.1901      0.00000
    474       9.2108      0.00000
    475       9.2184      0.00000
    476       9.2318      0.00000
    477       9.2340      0.00000
    478       9.2618      0.00000
    479       9.2686      0.00000
    480       9.2919      0.00000
    481       9.2976      0.00000
    482       9.3014      0.00000
    483       9.3132      0.00000
    484       9.3268      0.00000
    485       9.3552      0.00000
    486       9.3838      0.00000
    487       9.3918      0.00000
    488       9.4137      0.00000
    489       9.4336      0.00000
    490       9.4435      0.00000
    491       9.4625      0.00000
    492       9.4678      0.00000
    493       9.4802      0.00000
    494       9.4867      0.00000
    495       9.5049      0.00000
    496       9.5178      0.00000
    497       9.5265      0.00000
    498       9.5530      0.00000
    499       9.5615      0.00000
    500       9.5914      0.00000
    501       9.6096      0.00000
    502       9.6175      0.00000
    503       9.6267      0.00000
    504       9.6411      0.00000
    505       9.6527      0.00000
    506       9.6655      0.00000
    507       9.6777      0.00000
    508       9.6819      0.00000
    509       9.6869      0.00000
    510       9.7144      0.00000
    511       9.7240      0.00000
    512       9.7340      0.00000
    513       9.7593      0.00000
    514       9.7634      0.00000
    515       9.7815      0.00000
    516       9.7975      0.00000
    517       9.8064      0.00000
    518       9.8115      0.00000
    519       9.8273      0.00000
    520       9.8454      0.00000
    521       9.8543      0.00000
    522       9.8725      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3785      2.00000
      2     -36.2285      2.00000
      3     -36.1963      2.00000
      4     -36.1581      2.00000
      5     -36.1508      2.00000
      6     -36.0910      2.00000
      7     -36.0467      2.00000
      8     -36.0219      2.00000
      9     -35.9717      2.00000
     10     -35.9353      2.00000
     11     -35.9169      2.00000
     12     -35.8682      2.00000
     13     -35.8490      2.00000
     14     -35.8462      2.00000
     15     -35.8165      2.00000
     16     -35.8101      2.00000
     17     -35.7580      2.00000
     18     -35.7302      2.00000
     19     -35.6867      2.00000
     20     -35.6623      2.00000
     21     -35.6535      2.00000
     22     -35.5843      2.00000
     23     -35.5741      2.00000
     24     -35.5696      2.00000
     25     -35.5046      2.00000
     26     -35.5014      2.00000
     27     -35.4937      2.00000
     28     -35.4671      2.00000
     29     -35.4434      2.00000
     30     -35.4405      2.00000
     31     -18.6616      2.00000
     32     -18.6075      2.00000
     33     -18.5059      2.00000
     34     -18.4274      2.00000
     35     -18.3460      2.00000
     36     -18.3289      2.00000
     37     -18.2671      2.00000
     38     -18.2467      2.00000
     39     -18.2058      2.00000
     40     -18.1569      2.00000
     41     -18.1221      2.00000
     42     -18.0859      2.00000
     43     -18.0823      2.00000
     44     -18.0510      2.00000
     45     -18.0250      2.00000
     46     -18.0091      2.00000
     47     -17.9757      2.00000
     48     -17.9194      2.00000
     49     -17.8651      2.00000
     50     -17.6335      2.00000
     51     -17.6018      2.00000
     52     -17.5082      2.00000
     53     -17.4949      2.00000
     54     -17.4685      2.00000
     55     -17.4498      2.00000
     56     -17.4344      2.00000
     57     -17.3835      2.00000
     58     -17.3614      2.00000
     59     -17.3332      2.00000
     60     -17.3169      2.00000
     61     -17.3055      2.00000
     62     -17.2804      2.00000
     63     -17.2678      2.00000
     64     -17.2566      2.00000
     65     -17.2300      2.00000
     66     -17.2216      2.00000
     67     -17.2045      2.00000
     68     -17.2024      2.00000
     69     -17.1799      2.00000
     70     -17.1643      2.00000
     71     -17.1546      2.00000
     72     -17.1418      2.00000
     73     -17.1351      2.00000
     74     -17.1287      2.00000
     75     -17.1157      2.00000
     76     -17.1096      2.00000
     77     -17.0993      2.00000
     78     -17.0774      2.00000
     79     -17.0675      2.00000
     80     -17.0601      2.00000
     81     -17.0547      2.00000
     82     -17.0316      2.00000
     83     -17.0258      2.00000
     84     -17.0196      2.00000
     85     -17.0044      2.00000
     86     -16.9897      2.00000
     87     -16.9821      2.00000
     88     -16.9769      2.00000
     89     -16.9671      2.00000
     90     -16.9622      2.00000
     91     -16.9521      2.00000
     92     -16.9419      2.00000
     93     -16.9374      2.00000
     94     -16.9261      2.00000
     95     -16.9107      2.00000
     96     -16.8999      2.00000
     97     -16.8887      2.00000
     98     -16.8762      2.00000
     99     -16.8592      2.00000
    100     -16.8447      2.00000
    101     -16.8413      2.00000
    102     -16.8361      2.00000
    103     -16.8322      2.00000
    104     -16.8223      2.00000
    105     -16.8201      2.00000
    106     -16.8079      2.00000
    107     -16.7963      2.00000
    108     -16.7763      2.00000
    109     -16.7695      2.00000
    110     -16.7635      2.00000
    111     -16.7496      2.00000
    112     -16.7400      2.00000
    113     -16.7318      2.00000
    114     -16.7228      2.00000
    115     -16.7157      2.00000
    116     -16.7121      2.00000
    117     -16.7022      2.00000
    118     -16.6801      2.00000
    119     -16.6666      2.00000
    120     -16.6539      2.00000
    121     -16.6318      2.00000
    122     -16.6263      2.00000
    123     -16.6088      2.00000
    124     -16.6036      2.00000
    125     -16.6001      2.00000
    126     -16.5862      2.00000
    127     -16.5834      2.00000
    128     -16.5707      2.00000
    129     -16.5587      2.00000
    130     -16.5507      2.00000
    131     -16.5380      2.00000
    132     -16.5107      2.00000
    133     -16.4850      2.00000
    134     -16.4696      2.00000
    135     -16.4428      2.00000
    136     -16.4150      2.00000
    137     -16.3974      2.00000
    138     -16.3768      2.00000
    139     -16.3572      2.00000
    140     -15.7510      2.00000
    141     -15.7059      2.00000
    142     -15.6840      2.00000
    143     -15.6097      2.00000
    144     -15.5524      2.00000
    145     -15.5117      2.00000
    146     -15.4932      2.00000
    147     -15.4812      2.00000
    148     -15.4465      2.00000
    149     -15.4152      2.00000
    150     -15.4078      2.00000
    151     -15.3815      2.00000
    152     -15.3729      2.00000
    153     -15.3596      2.00000
    154     -15.3384      2.00000
    155     -15.3241      2.00000
    156     -15.3110      2.00000
    157     -15.2912      2.00000
    158     -15.2681      2.00000
    159     -15.2558      2.00000
    160     -15.2329      2.00000
    161     -15.2216      2.00000
    162     -15.2100      2.00000
    163     -15.1980      2.00000
    164     -15.1904      2.00000
    165     -15.1795      2.00000
    166     -15.1548      2.00000
    167     -15.1525      2.00000
    168     -15.1451      2.00000
    169     -15.1282      2.00000
    170     -15.1195      2.00000
    171     -15.0946      2.00000
    172     -15.0801      2.00000
    173     -15.0683      2.00000
    174     -15.0623      2.00000
    175     -15.0581      2.00000
    176     -15.0491      2.00000
    177     -15.0231      2.00000
    178     -15.0126      2.00000
    179     -15.0049      2.00000
    180     -14.9788      2.00000
    181     -14.9621      2.00000
    182     -14.9535      2.00000
    183     -14.9378      2.00000
    184     -14.9246      2.00000
    185     -14.9010      2.00000
    186     -14.8965      2.00000
    187     -14.8763      2.00000
    188     -14.8638      2.00000
    189     -14.8436      2.00000
    190     -14.8374      2.00000
    191     -14.8035      2.00000
    192     -14.7834      2.00000
    193     -14.7675      2.00000
    194     -14.7457      2.00000
    195     -14.6459      2.00000
    196     -14.6232      2.00000
    197     -14.5271      2.00000
    198     -14.4734      2.00000
    199      -6.2507      2.00000
    200      -5.3835      2.00000
    201      -5.2845      2.00000
    202      -5.2001      2.00000
    203      -5.1227      2.00000
    204      -5.0517      2.00000
    205      -5.0242      2.00000
    206      -4.9929      2.00000
    207      -4.9519      2.00000
    208      -4.9190      2.00000
    209      -4.9035      2.00000
    210      -4.8203      2.00000
    211      -4.8016      2.00000
    212      -4.7762      2.00000
    213      -4.7132      2.00000
    214      -4.6850      2.00000
    215      -4.6670      2.00000
    216      -4.6133      2.00000
    217      -4.5462      2.00000
    218      -3.5842      2.00000
    219      -3.4243      2.00000
    220      -3.3454      2.00000
    221      -3.2654      2.00000
    222      -3.1563      2.00000
    223      -3.1410      2.00000
    224      -3.1216      2.00000
    225      -3.1078      2.00000
    226      -3.0770      2.00000
    227      -3.0324      2.00000
    228      -3.0095      2.00000
    229      -2.9772      2.00000
    230      -2.9738      2.00000
    231      -2.9514      2.00000
    232      -2.9245      2.00000
    233      -2.9092      2.00000
    234      -2.8763      2.00000
    235      -2.8441      2.00000
    236      -2.8376      2.00000
    237      -2.8114      2.00000
    238      -2.7949      2.00000
    239      -2.7666      2.00000
    240      -2.7585      2.00000
    241      -2.7470      2.00000
    242      -2.7405      2.00000
    243      -2.7187      2.00000
    244      -2.7063      2.00000
    245      -2.6804      2.00000
    246      -2.6730      2.00000
    247      -2.6498      2.00000
    248      -2.6219      2.00000
    249      -2.6080      2.00000
    250      -2.6026      2.00000
    251      -2.5822      2.00000
    252      -2.5632      2.00000
    253      -2.5429      2.00000
    254      -2.5283      2.00000
    255      -2.5136      2.00000
    256      -2.5116      2.00000
    257      -2.4962      2.00000
    258      -2.4524      2.00000
    259      -2.4493      2.00000
    260      -2.4038      2.00000
    261      -2.3906      2.00000
    262      -2.3824      2.00000
    263      -2.3630      2.00000
    264      -2.3368      2.00000
    265      -2.3271      2.00000
    266      -2.2894      2.00000
    267      -2.2671      2.00000
    268      -2.2395      2.00000
    269      -2.2256      2.00000
    270      -2.2205      2.00000
    271      -2.1795      2.00000
    272      -2.1462      2.00000
    273      -2.1262      2.00000
    274      -2.0971      2.00000
    275      -2.0645      2.00000
    276      -1.9476      2.00000
    277      -1.6350      2.00000
    278      -1.3364      2.00000
    279      -1.1999      2.00000
    280      -1.0810      2.00000
    281      -1.0774      2.00000
    282      -1.0122      2.00000
    283      -0.9769      2.00000
    284      -0.9538      2.00000
    285      -0.9237      2.00000
    286      -0.8682      2.00000
    287      -0.8255      2.00000
    288      -0.8146      2.00000
    289      -0.8096      2.00000
    290      -0.7744      2.00000
    291      -0.7699      2.00000
    292      -0.7415      2.00000
    293      -0.7182      2.00000
    294      -0.7138      2.00000
    295      -0.6767      2.00000
    296      -0.6676      2.00000
    297      -0.6582      2.00000
    298      -0.6355      2.00000
    299      -0.6171      2.00000
    300      -0.6044      2.00000
    301      -0.5911      2.00000
    302      -0.5715      2.00000
    303      -0.5532      2.00000
    304      -0.5330      2.00000
    305      -0.5165      2.00000
    306      -0.4880      2.00000
    307      -0.4801      2.00000
    308      -0.4546      2.00000
    309      -0.4467      2.00000
    310      -0.4251      2.00000
    311      -0.3930      2.00000
    312      -0.3928      2.00000
    313      -0.3700      2.00000
    314      -0.3662      2.00000
    315      -0.3554      2.00000
    316      -0.3270      2.00000
    317      -0.3182      2.00000
    318      -0.3129      2.00000
    319      -0.3024      2.00000
    320      -0.2932      2.00000
    321      -0.2635      2.00000
    322      -0.2405      2.00000
    323      -0.2355      2.00000
    324      -0.2279      2.00000
    325      -0.2177      2.00000
    326      -0.2062      2.00000
    327      -0.1803      2.00000
    328      -0.1602      2.00000
    329      -0.1550      2.00000
    330      -0.1323      2.00000
    331      -0.1262      2.00000
    332      -0.1102      2.00000
    333      -0.0760      2.00000
    334      -0.0620      2.00000
    335      -0.0520      2.00000
    336      -0.0154      2.00000
    337       0.0005      2.00000
    338       0.0085      2.00000
    339       0.0347      2.00000
    340       0.0391      2.00000
    341       0.0537      2.00000
    342       0.0814      2.00000
    343       0.0894      2.00000
    344       0.1151      2.00000
    345       0.1511      2.00000
    346       0.1586      2.00000
    347       0.1953      2.00000
    348       0.2087      2.00000
    349       0.2154      2.00000
    350       0.2316      2.00000
    351       0.2479      2.00000
    352       0.2765      2.00000
    353       0.2933      2.00000
    354       0.3231      2.00000
    355       0.3288      2.00000
    356       0.3710      2.00000
    357       0.4056      2.00000
    358       0.4139      2.00000
    359       0.4467      2.00000
    360       0.4625      2.00000
    361       0.4773      2.00000
    362       0.5158      2.00000
    363       0.5368      2.00000
    364       0.5686      2.00000
    365       0.6251      2.00000
    366       0.6714      2.00000
    367       0.6913      2.00000
    368       0.7056      2.00000
    369       0.7099      2.00000
    370       0.7439      2.00000
    371       0.8241      2.00000
    372       0.8816      2.00000
    373       0.9152      2.00000
    374       0.9509      2.00000
    375       0.9780      2.00000
    376       0.9869      2.00000
    377       1.0452      2.00000
    378       1.0610      2.00000
    379       1.0732      2.00000
    380       1.0881      2.00000
    381       1.1068      2.00000
    382       1.1206      2.00000
    383       1.1329      2.00000
    384       1.1655      2.00000
    385       1.1957      2.00000
    386       1.2109      2.00000
    387       1.2200      2.00000
    388       1.2378      2.00000
    389       1.2449      2.00000
    390       1.2607      2.00000
    391       1.2684      2.00000
    392       1.2803      2.00000
    393       1.2955      2.00000
    394       1.3138      2.00000
    395       1.3220      2.00000
    396       1.3287      2.00000
    397       1.3499      2.00000
    398       1.3692      2.00000
    399       1.3947      2.00000
    400       1.4028      2.00000
    401       1.4064      2.00000
    402       1.4242      2.00000
    403       1.4441      2.00000
    404       1.4518      2.00000
    405       1.4603      2.00000
    406       1.4638      2.00000
    407       1.4854      2.00000
    408       1.4998      2.00000
    409       1.5085      2.00000
    410       1.5147      2.00000
    411       1.5582      2.00000
    412       1.5608      2.00000
    413       1.5841      2.00000
    414       1.5881      2.00000
    415       1.6016      2.00000
    416       1.6141      2.00000
    417       1.6263      2.00000
    418       1.6467      2.00000
    419       1.6778      2.00000
    420       1.7107      2.00000
    421       1.7216      2.00000
    422       1.7397      2.00000
    423       1.7482      2.00000
    424       1.7623      2.00000
    425       1.7718      2.00000
    426       1.7989      2.00000
    427       1.8289      2.00000
    428       1.8807      2.00000
    429       1.9230      2.00000
    430       1.9368      2.00000
    431       1.9930      2.00000
    432       2.0302      2.00000
    433       7.6001      0.00000
    434       7.9546      0.00000
    435       8.0517      0.00000
    436       8.1028      0.00000
    437       8.1800      0.00000
    438       8.2079      0.00000
    439       8.2857      0.00000
    440       8.3924      0.00000
    441       8.3973      0.00000
    442       8.4509      0.00000
    443       8.4772      0.00000
    444       8.5005      0.00000
    445       8.5508      0.00000
    446       8.6010      0.00000
    447       8.6094      0.00000
    448       8.6420      0.00000
    449       8.6524      0.00000
    450       8.6736      0.00000
    451       8.6947      0.00000
    452       8.7494      0.00000
    453       8.7727      0.00000
    454       8.8050      0.00000
    455       8.8088      0.00000
    456       8.8196      0.00000
    457       8.8479      0.00000
    458       8.8696      0.00000
    459       8.8900      0.00000
    460       8.9123      0.00000
    461       8.9225      0.00000
    462       8.9683      0.00000
    463       8.9877      0.00000
    464       8.9980      0.00000
    465       9.0183      0.00000
    466       9.0526      0.00000
    467       9.0789      0.00000
    468       9.0902      0.00000
    469       9.1113      0.00000
    470       9.1224      0.00000
    471       9.1503      0.00000
    472       9.1568      0.00000
    473       9.1641      0.00000
    474       9.1719      0.00000
    475       9.2025      0.00000
    476       9.2138      0.00000
    477       9.2425      0.00000
    478       9.2506      0.00000
    479       9.2600      0.00000
    480       9.2837      0.00000
    481       9.2888      0.00000
    482       9.2951      0.00000
    483       9.3058      0.00000
    484       9.3281      0.00000
    485       9.3485      0.00000
    486       9.3587      0.00000
    487       9.3675      0.00000
    488       9.3844      0.00000
    489       9.3947      0.00000
    490       9.4103      0.00000
    491       9.4296      0.00000
    492       9.4383      0.00000
    493       9.4518      0.00000
    494       9.4699      0.00000
    495       9.4972      0.00000
    496       9.5048      0.00000
    497       9.5224      0.00000
    498       9.5379      0.00000
    499       9.5403      0.00000
    500       9.5667      0.00000
    501       9.5773      0.00000
    502       9.5838      0.00000
    503       9.5940      0.00000
    504       9.5977      0.00000
    505       9.6194      0.00000
    506       9.6311      0.00000
    507       9.6489      0.00000
    508       9.6583      0.00000
    509       9.6723      0.00000
    510       9.6772      0.00000
    511       9.6870      0.00000
    512       9.7037      0.00000
    513       9.7096      0.00000
    514       9.7308      0.00000
    515       9.7553      0.00000
    516       9.7623      0.00000
    517       9.7932      0.00000
    518       9.8094      0.00000
    519       9.8236      0.00000
    520       9.8329      0.00000
    521       9.8517      0.00000
    522       9.8689      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3785      2.00000
      2     -36.2285      2.00000
      3     -36.1963      2.00000
      4     -36.1581      2.00000
      5     -36.1508      2.00000
      6     -36.0910      2.00000
      7     -36.0467      2.00000
      8     -36.0219      2.00000
      9     -35.9717      2.00000
     10     -35.9353      2.00000
     11     -35.9169      2.00000
     12     -35.8682      2.00000
     13     -35.8490      2.00000
     14     -35.8462      2.00000
     15     -35.8165      2.00000
     16     -35.8101      2.00000
     17     -35.7580      2.00000
     18     -35.7302      2.00000
     19     -35.6867      2.00000
     20     -35.6623      2.00000
     21     -35.6535      2.00000
     22     -35.5843      2.00000
     23     -35.5741      2.00000
     24     -35.5696      2.00000
     25     -35.5046      2.00000
     26     -35.5014      2.00000
     27     -35.4937      2.00000
     28     -35.4671      2.00000
     29     -35.4434      2.00000
     30     -35.4405      2.00000
     31     -18.6680      2.00000
     32     -18.5641      2.00000
     33     -18.5447      2.00000
     34     -18.4157      2.00000
     35     -18.3677      2.00000
     36     -18.3248      2.00000
     37     -18.2597      2.00000
     38     -18.2526      2.00000
     39     -18.2030      2.00000
     40     -18.1601      2.00000
     41     -18.1286      2.00000
     42     -18.0865      2.00000
     43     -18.0755      2.00000
     44     -18.0518      2.00000
     45     -18.0254      2.00000
     46     -18.0045      2.00000
     47     -17.9765      2.00000
     48     -17.9263      2.00000
     49     -17.8642      2.00000
     50     -17.6125      2.00000
     51     -17.5826      2.00000
     52     -17.5256      2.00000
     53     -17.5051      2.00000
     54     -17.4482      2.00000
     55     -17.4297      2.00000
     56     -17.4114      2.00000
     57     -17.4104      2.00000
     58     -17.3618      2.00000
     59     -17.3577      2.00000
     60     -17.3295      2.00000
     61     -17.3159      2.00000
     62     -17.2939      2.00000
     63     -17.2657      2.00000
     64     -17.2490      2.00000
     65     -17.2328      2.00000
     66     -17.2167      2.00000
     67     -17.2057      2.00000
     68     -17.2045      2.00000
     69     -17.1963      2.00000
     70     -17.1648      2.00000
     71     -17.1427      2.00000
     72     -17.1391      2.00000
     73     -17.1345      2.00000
     74     -17.1195      2.00000
     75     -17.1134      2.00000
     76     -17.1057      2.00000
     77     -17.0899      2.00000
     78     -17.0815      2.00000
     79     -17.0716      2.00000
     80     -17.0658      2.00000
     81     -17.0427      2.00000
     82     -17.0365      2.00000
     83     -17.0284      2.00000
     84     -17.0175      2.00000
     85     -17.0013      2.00000
     86     -17.0006      2.00000
     87     -16.9898      2.00000
     88     -16.9792      2.00000
     89     -16.9664      2.00000
     90     -16.9610      2.00000
     91     -16.9481      2.00000
     92     -16.9430      2.00000
     93     -16.9349      2.00000
     94     -16.9243      2.00000
     95     -16.9105      2.00000
     96     -16.8937      2.00000
     97     -16.8894      2.00000
     98     -16.8845      2.00000
     99     -16.8714      2.00000
    100     -16.8514      2.00000
    101     -16.8401      2.00000
    102     -16.8337      2.00000
    103     -16.8328      2.00000
    104     -16.8235      2.00000
    105     -16.8150      2.00000
    106     -16.8059      2.00000
    107     -16.7973      2.00000
    108     -16.7703      2.00000
    109     -16.7670      2.00000
    110     -16.7526      2.00000
    111     -16.7469      2.00000
    112     -16.7415      2.00000
    113     -16.7300      2.00000
    114     -16.7190      2.00000
    115     -16.7118      2.00000
    116     -16.7069      2.00000
    117     -16.7028      2.00000
    118     -16.6938      2.00000
    119     -16.6739      2.00000
    120     -16.6514      2.00000
    121     -16.6379      2.00000
    122     -16.6252      2.00000
    123     -16.6137      2.00000
    124     -16.6018      2.00000
    125     -16.5952      2.00000
    126     -16.5900      2.00000
    127     -16.5828      2.00000
    128     -16.5659      2.00000
    129     -16.5543      2.00000
    130     -16.5519      2.00000
    131     -16.5363      2.00000
    132     -16.5107      2.00000
    133     -16.4890      2.00000
    134     -16.4667      2.00000
    135     -16.4412      2.00000
    136     -16.4096      2.00000
    137     -16.3986      2.00000
    138     -16.3830      2.00000
    139     -16.3529      2.00000
    140     -15.7373      2.00000
    141     -15.6911      2.00000
    142     -15.6785      2.00000
    143     -15.6235      2.00000
    144     -15.5597      2.00000
    145     -15.5066      2.00000
    146     -15.4979      2.00000
    147     -15.4874      2.00000
    148     -15.4416      2.00000
    149     -15.4300      2.00000
    150     -15.4251      2.00000
    151     -15.3863      2.00000
    152     -15.3630      2.00000
    153     -15.3524      2.00000
    154     -15.3466      2.00000
    155     -15.3321      2.00000
    156     -15.3083      2.00000
    157     -15.2877      2.00000
    158     -15.2742      2.00000
    159     -15.2581      2.00000
    160     -15.2245      2.00000
    161     -15.2133      2.00000
    162     -15.2084      2.00000
    163     -15.1945      2.00000
    164     -15.1866      2.00000
    165     -15.1856      2.00000
    166     -15.1624      2.00000
    167     -15.1517      2.00000
    168     -15.1443      2.00000
    169     -15.1218      2.00000
    170     -15.1149      2.00000
    171     -15.1024      2.00000
    172     -15.0842      2.00000
    173     -15.0625      2.00000
    174     -15.0611      2.00000
    175     -15.0556      2.00000
    176     -15.0544      2.00000
    177     -15.0158      2.00000
    178     -15.0126      2.00000
    179     -15.0040      2.00000
    180     -14.9769      2.00000
    181     -14.9636      2.00000
    182     -14.9499      2.00000
    183     -14.9403      2.00000
    184     -14.9198      2.00000
    185     -14.9027      2.00000
    186     -14.9003      2.00000
    187     -14.8793      2.00000
    188     -14.8602      2.00000
    189     -14.8467      2.00000
    190     -14.8392      2.00000
    191     -14.8023      2.00000
    192     -14.7803      2.00000
    193     -14.7706      2.00000
    194     -14.7440      2.00000
    195     -14.6462      2.00000
    196     -14.6236      2.00000
    197     -14.5273      2.00000
    198     -14.4734      2.00000
    199      -6.2483      2.00000
    200      -5.3748      2.00000
    201      -5.2802      2.00000
    202      -5.2238      2.00000
    203      -5.1249      2.00000
    204      -5.0487      2.00000
    205      -5.0133      2.00000
    206      -4.9914      2.00000
    207      -4.9500      2.00000
    208      -4.9229      2.00000
    209      -4.9062      2.00000
    210      -4.8151      2.00000
    211      -4.8016      2.00000
    212      -4.7753      2.00000
    213      -4.7071      2.00000
    214      -4.6874      2.00000
    215      -4.6690      2.00000
    216      -4.6162      2.00000
    217      -4.5476      2.00000
    218      -3.5673      2.00000
    219      -3.3961      2.00000
    220      -3.2888      2.00000
    221      -3.2799      2.00000
    222      -3.1697      2.00000
    223      -3.1496      2.00000
    224      -3.1459      2.00000
    225      -3.1189      2.00000
    226      -3.0772      2.00000
    227      -3.0379      2.00000
    228      -3.0128      2.00000
    229      -2.9767      2.00000
    230      -2.9703      2.00000
    231      -2.9648      2.00000
    232      -2.9619      2.00000
    233      -2.9207      2.00000
    234      -2.8905      2.00000
    235      -2.8802      2.00000
    236      -2.8279      2.00000
    237      -2.8063      2.00000
    238      -2.7970      2.00000
    239      -2.7683      2.00000
    240      -2.7551      2.00000
    241      -2.7412      2.00000
    242      -2.7218      2.00000
    243      -2.7152      2.00000
    244      -2.7077      2.00000
    245      -2.6882      2.00000
    246      -2.6832      2.00000
    247      -2.6620      2.00000
    248      -2.6396      2.00000
    249      -2.6255      2.00000
    250      -2.5983      2.00000
    251      -2.5809      2.00000
    252      -2.5524      2.00000
    253      -2.5352      2.00000
    254      -2.5315      2.00000
    255      -2.5058      2.00000
    256      -2.4940      2.00000
    257      -2.4845      2.00000
    258      -2.4541      2.00000
    259      -2.4197      2.00000
    260      -2.4103      2.00000
    261      -2.3895      2.00000
    262      -2.3848      2.00000
    263      -2.3654      2.00000
    264      -2.3347      2.00000
    265      -2.2969      2.00000
    266      -2.2921      2.00000
    267      -2.2821      2.00000
    268      -2.2340      2.00000
    269      -2.2236      2.00000
    270      -2.2160      2.00000
    271      -2.1743      2.00000
    272      -2.1456      2.00000
    273      -2.1237      2.00000
    274      -2.0991      2.00000
    275      -2.0648      2.00000
    276      -1.9478      2.00000
    277      -1.6350      2.00000
    278      -1.2726      2.00000
    279      -1.1955      2.00000
    280      -1.1143      2.00000
    281      -1.0856      2.00000
    282      -1.0279      2.00000
    283      -0.9624      2.00000
    284      -0.9507      2.00000
    285      -0.9312      2.00000
    286      -0.8702      2.00000
    287      -0.8486      2.00000
    288      -0.8161      2.00000
    289      -0.8108      2.00000
    290      -0.7869      2.00000
    291      -0.7595      2.00000
    292      -0.7357      2.00000
    293      -0.7246      2.00000
    294      -0.7113      2.00000
    295      -0.6925      2.00000
    296      -0.6824      2.00000
    297      -0.6479      2.00000
    298      -0.6233      2.00000
    299      -0.6175      2.00000
    300      -0.6064      2.00000
    301      -0.5739      2.00000
    302      -0.5731      2.00000
    303      -0.5550      2.00000
    304      -0.5332      2.00000
    305      -0.5287      2.00000
    306      -0.4877      2.00000
    307      -0.4696      2.00000
    308      -0.4645      2.00000
    309      -0.4569      2.00000
    310      -0.4288      2.00000
    311      -0.4067      2.00000
    312      -0.4010      2.00000
    313      -0.3691      2.00000
    314      -0.3642      2.00000
    315      -0.3508      2.00000
    316      -0.3329      2.00000
    317      -0.3201      2.00000
    318      -0.3116      2.00000
    319      -0.2970      2.00000
    320      -0.2786      2.00000
    321      -0.2756      2.00000
    322      -0.2448      2.00000
    323      -0.2399      2.00000
    324      -0.2362      2.00000
    325      -0.2182      2.00000
    326      -0.2050      2.00000
    327      -0.1729      2.00000
    328      -0.1558      2.00000
    329      -0.1381      2.00000
    330      -0.1355      2.00000
    331      -0.1323      2.00000
    332      -0.1194      2.00000
    333      -0.0755      2.00000
    334      -0.0597      2.00000
    335      -0.0377      2.00000
    336      -0.0196      2.00000
    337      -0.0035      2.00000
    338       0.0022      2.00000
    339       0.0267      2.00000
    340       0.0431      2.00000
    341       0.0578      2.00000
    342       0.0747      2.00000
    343       0.0858      2.00000
    344       0.1285      2.00000
    345       0.1565      2.00000
    346       0.1756      2.00000
    347       0.1813      2.00000
    348       0.2059      2.00000
    349       0.2220      2.00000
    350       0.2384      2.00000
    351       0.2540      2.00000
    352       0.2718      2.00000
    353       0.3026      2.00000
    354       0.3237      2.00000
    355       0.3311      2.00000
    356       0.3679      2.00000
    357       0.3931      2.00000
    358       0.4161      2.00000
    359       0.4402      2.00000
    360       0.4646      2.00000
    361       0.4848      2.00000
    362       0.5092      2.00000
    363       0.5335      2.00000
    364       0.5647      2.00000
    365       0.6275      2.00000
    366       0.6756      2.00000
    367       0.6867      2.00000
    368       0.7085      2.00000
    369       0.7129      2.00000
    370       0.7674      2.00000
    371       0.8274      2.00000
    372       0.8644      2.00000
    373       0.9195      2.00000
    374       0.9631      2.00000
    375       0.9843      2.00000
    376       1.0155      2.00000
    377       1.0339      2.00000
    378       1.0545      2.00000
    379       1.0765      2.00000
    380       1.0818      2.00000
    381       1.1110      2.00000
    382       1.1180      2.00000
    383       1.1394      2.00000
    384       1.1633      2.00000
    385       1.1844      2.00000
    386       1.2020      2.00000
    387       1.2176      2.00000
    388       1.2314      2.00000
    389       1.2549      2.00000
    390       1.2622      2.00000
    391       1.2735      2.00000
    392       1.2854      2.00000
    393       1.2933      2.00000
    394       1.3172      2.00000
    395       1.3292      2.00000
    396       1.3397      2.00000
    397       1.3563      2.00000
    398       1.3803      2.00000
    399       1.3980      2.00000
    400       1.4022      2.00000
    401       1.4098      2.00000
    402       1.4190      2.00000
    403       1.4290      2.00000
    404       1.4452      2.00000
    405       1.4645      2.00000
    406       1.4731      2.00000
    407       1.4809      2.00000
    408       1.4882      2.00000
    409       1.4962      2.00000
    410       1.5061      2.00000
    411       1.5482      2.00000
    412       1.5566      2.00000
    413       1.5768      2.00000
    414       1.5863      2.00000
    415       1.5982      2.00000
    416       1.6188      2.00000
    417       1.6275      2.00000
    418       1.6686      2.00000
    419       1.6793      2.00000
    420       1.7150      2.00000
    421       1.7249      2.00000
    422       1.7304      2.00000
    423       1.7457      2.00000
    424       1.7610      2.00000
    425       1.7767      2.00000
    426       1.8006      2.00000
    427       1.8291      2.00000
    428       1.8826      2.00000
    429       1.9176      2.00000
    430       1.9389      2.00000
    431       1.9954      2.00000
    432       2.0307      2.00000
    433       7.6261      0.00000
    434       7.9496      0.00000
    435       8.0716      0.00000
    436       8.1174      0.00000
    437       8.1346      0.00000
    438       8.1873      0.00000
    439       8.3072      0.00000
    440       8.3906      0.00000
    441       8.4030      0.00000
    442       8.4324      0.00000
    443       8.4617      0.00000
    444       8.4815      0.00000
    445       8.5231      0.00000
    446       8.5781      0.00000
    447       8.6137      0.00000
    448       8.6186      0.00000
    449       8.6469      0.00000
    450       8.7075      0.00000
    451       8.7373      0.00000
    452       8.7689      0.00000
    453       8.7898      0.00000
    454       8.7960      0.00000
    455       8.8179      0.00000
    456       8.8299      0.00000
    457       8.8511      0.00000
    458       8.9026      0.00000
    459       8.9135      0.00000
    460       8.9171      0.00000
    461       8.9465      0.00000
    462       8.9553      0.00000
    463       8.9721      0.00000
    464       8.9941      0.00000
    465       9.0293      0.00000
    466       9.0431      0.00000
    467       9.0693      0.00000
    468       9.0792      0.00000
    469       9.1042      0.00000
    470       9.1217      0.00000
    471       9.1282      0.00000
    472       9.1402      0.00000
    473       9.1612      0.00000
    474       9.1823      0.00000
    475       9.1953      0.00000
    476       9.2055      0.00000
    477       9.2414      0.00000
    478       9.2437      0.00000
    479       9.2586      0.00000
    480       9.2811      0.00000
    481       9.2858      0.00000
    482       9.3008      0.00000
    483       9.3126      0.00000
    484       9.3273      0.00000
    485       9.3392      0.00000
    486       9.3515      0.00000
    487       9.3613      0.00000
    488       9.3783      0.00000
    489       9.3826      0.00000
    490       9.4078      0.00000
    491       9.4274      0.00000
    492       9.4528      0.00000
    493       9.4598      0.00000
    494       9.4705      0.00000
    495       9.4889      0.00000
    496       9.5036      0.00000
    497       9.5161      0.00000
    498       9.5305      0.00000
    499       9.5455      0.00000
    500       9.5523      0.00000
    501       9.5720      0.00000
    502       9.5828      0.00000
    503       9.5839      0.00000
    504       9.5979      0.00000
    505       9.6166      0.00000
    506       9.6241      0.00000
    507       9.6397      0.00000
    508       9.6542      0.00000
    509       9.6582      0.00000
    510       9.6674      0.00000
    511       9.6850      0.00000
    512       9.6940      0.00000
    513       9.7135      0.00000
    514       9.7358      0.00000
    515       9.7532      0.00000
    516       9.7747      0.00000
    517       9.7922      0.00000
    518       9.8011      0.00000
    519       9.8046      0.00000
    520       9.8423      0.00000
    521       9.8539      0.00000
    522       9.8615      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3785      2.00000
      2     -36.2285      2.00000
      3     -36.1963      2.00000
      4     -36.1581      2.00000
      5     -36.1508      2.00000
      6     -36.0910      2.00000
      7     -36.0467      2.00000
      8     -36.0219      2.00000
      9     -35.9717      2.00000
     10     -35.9353      2.00000
     11     -35.9169      2.00000
     12     -35.8682      2.00000
     13     -35.8490      2.00000
     14     -35.8462      2.00000
     15     -35.8165      2.00000
     16     -35.8101      2.00000
     17     -35.7580      2.00000
     18     -35.7302      2.00000
     19     -35.6867      2.00000
     20     -35.6623      2.00000
     21     -35.6535      2.00000
     22     -35.5843      2.00000
     23     -35.5741      2.00000
     24     -35.5696      2.00000
     25     -35.5046      2.00000
     26     -35.5014      2.00000
     27     -35.4937      2.00000
     28     -35.4671      2.00000
     29     -35.4434      2.00000
     30     -35.4405      2.00000
     31     -18.6502      2.00000
     32     -18.5629      2.00000
     33     -18.5541      2.00000
     34     -18.4305      2.00000
     35     -18.3381      2.00000
     36     -18.3251      2.00000
     37     -18.2702      2.00000
     38     -18.2446      2.00000
     39     -18.2083      2.00000
     40     -18.1625      2.00000
     41     -18.1594      2.00000
     42     -18.0860      2.00000
     43     -18.0771      2.00000
     44     -18.0555      2.00000
     45     -18.0266      2.00000
     46     -18.0034      2.00000
     47     -17.9806      2.00000
     48     -17.9260      2.00000
     49     -17.8620      2.00000
     50     -17.6307      2.00000
     51     -17.5425      2.00000
     52     -17.5114      2.00000
     53     -17.5010      2.00000
     54     -17.4941      2.00000
     55     -17.4547      2.00000
     56     -17.3891      2.00000
     57     -17.3726      2.00000
     58     -17.3466      2.00000
     59     -17.3303      2.00000
     60     -17.3226      2.00000
     61     -17.3003      2.00000
     62     -17.2985      2.00000
     63     -17.2790      2.00000
     64     -17.2737      2.00000
     65     -17.2421      2.00000
     66     -17.2286      2.00000
     67     -17.2076      2.00000
     68     -17.2036      2.00000
     69     -17.1919      2.00000
     70     -17.1730      2.00000
     71     -17.1535      2.00000
     72     -17.1433      2.00000
     73     -17.1309      2.00000
     74     -17.1230      2.00000
     75     -17.1071      2.00000
     76     -17.1011      2.00000
     77     -17.0961      2.00000
     78     -17.0736      2.00000
     79     -17.0683      2.00000
     80     -17.0559      2.00000
     81     -17.0529      2.00000
     82     -17.0400      2.00000
     83     -17.0315      2.00000
     84     -17.0173      2.00000
     85     -17.0049      2.00000
     86     -16.9917      2.00000
     87     -16.9822      2.00000
     88     -16.9758      2.00000
     89     -16.9648      2.00000
     90     -16.9615      2.00000
     91     -16.9583      2.00000
     92     -16.9416      2.00000
     93     -16.9395      2.00000
     94     -16.9240      2.00000
     95     -16.9013      2.00000
     96     -16.8940      2.00000
     97     -16.8858      2.00000
     98     -16.8819      2.00000
     99     -16.8698      2.00000
    100     -16.8611      2.00000
    101     -16.8458      2.00000
    102     -16.8423      2.00000
    103     -16.8317      2.00000
    104     -16.8238      2.00000
    105     -16.8149      2.00000
    106     -16.8091      2.00000
    107     -16.7874      2.00000
    108     -16.7728      2.00000
    109     -16.7641      2.00000
    110     -16.7555      2.00000
    111     -16.7450      2.00000
    112     -16.7436      2.00000
    113     -16.7270      2.00000
    114     -16.7196      2.00000
    115     -16.7144      2.00000
    116     -16.7111      2.00000
    117     -16.7049      2.00000
    118     -16.6861      2.00000
    119     -16.6690      2.00000
    120     -16.6402      2.00000
    121     -16.6397      2.00000
    122     -16.6283      2.00000
    123     -16.6148      2.00000
    124     -16.6053      2.00000
    125     -16.5968      2.00000
    126     -16.5871      2.00000
    127     -16.5841      2.00000
    128     -16.5720      2.00000
    129     -16.5522      2.00000
    130     -16.5491      2.00000
    131     -16.5390      2.00000
    132     -16.5124      2.00000
    133     -16.4837      2.00000
    134     -16.4653      2.00000
    135     -16.4468      2.00000
    136     -16.4120      2.00000
    137     -16.3979      2.00000
    138     -16.3793      2.00000
    139     -16.3545      2.00000
    140     -15.7654      2.00000
    141     -15.6864      2.00000
    142     -15.6569      2.00000
    143     -15.6147      2.00000
    144     -15.5616      2.00000
    145     -15.5113      2.00000
    146     -15.4994      2.00000
    147     -15.4820      2.00000
    148     -15.4534      2.00000
    149     -15.4393      2.00000
    150     -15.4066      2.00000
    151     -15.3758      2.00000
    152     -15.3559      2.00000
    153     -15.3442      2.00000
    154     -15.3392      2.00000
    155     -15.3332      2.00000
    156     -15.3172      2.00000
    157     -15.2898      2.00000
    158     -15.2651      2.00000
    159     -15.2565      2.00000
    160     -15.2356      2.00000
    161     -15.2233      2.00000
    162     -15.2104      2.00000
    163     -15.1928      2.00000
    164     -15.1917      2.00000
    165     -15.1869      2.00000
    166     -15.1597      2.00000
    167     -15.1470      2.00000
    168     -15.1452      2.00000
    169     -15.1321      2.00000
    170     -15.1212      2.00000
    171     -15.0945      2.00000
    172     -15.0837      2.00000
    173     -15.0686      2.00000
    174     -15.0593      2.00000
    175     -15.0545      2.00000
    176     -15.0531      2.00000
    177     -15.0186      2.00000
    178     -15.0132      2.00000
    179     -15.0081      2.00000
    180     -14.9771      2.00000
    181     -14.9673      2.00000
    182     -14.9490      2.00000
    183     -14.9345      2.00000
    184     -14.9260      2.00000
    185     -14.8991      2.00000
    186     -14.8965      2.00000
    187     -14.8823      2.00000
    188     -14.8641      2.00000
    189     -14.8418      2.00000
    190     -14.8387      2.00000
    191     -14.8041      2.00000
    192     -14.7787      2.00000
    193     -14.7716      2.00000
    194     -14.7449      2.00000
    195     -14.6454      2.00000
    196     -14.6232      2.00000
    197     -14.5270      2.00000
    198     -14.4734      2.00000
    199      -6.2426      2.00000
    200      -5.4003      2.00000
    201      -5.2812      2.00000
    202      -5.1878      2.00000
    203      -5.1370      2.00000
    204      -5.0480      2.00000
    205      -5.0081      2.00000
    206      -4.9989      2.00000
    207      -4.9525      2.00000
    208      -4.9224      2.00000
    209      -4.9030      2.00000
    210      -4.8176      2.00000
    211      -4.7954      2.00000
    212      -4.7844      2.00000
    213      -4.7082      2.00000
    214      -4.6893      2.00000
    215      -4.6642      2.00000
    216      -4.6142      2.00000
    217      -4.5470      2.00000
    218      -3.5413      2.00000
    219      -3.3784      2.00000
    220      -3.2947      2.00000
    221      -3.2659      2.00000
    222      -3.1717      2.00000
    223      -3.1477      2.00000
    224      -3.1170      2.00000
    225      -3.0959      2.00000
    226      -3.0666      2.00000
    227      -3.0429      2.00000
    228      -3.0279      2.00000
    229      -3.0054      2.00000
    230      -2.9784      2.00000
    231      -2.9758      2.00000
    232      -2.9442      2.00000
    233      -2.9304      2.00000
    234      -2.8797      2.00000
    235      -2.8575      2.00000
    236      -2.8195      2.00000
    237      -2.8077      2.00000
    238      -2.7699      2.00000
    239      -2.7643      2.00000
    240      -2.7549      2.00000
    241      -2.7435      2.00000
    242      -2.7343      2.00000
    243      -2.7237      2.00000
    244      -2.6979      2.00000
    245      -2.6863      2.00000
    246      -2.6756      2.00000
    247      -2.6496      2.00000
    248      -2.6401      2.00000
    249      -2.6218      2.00000
    250      -2.5978      2.00000
    251      -2.5907      2.00000
    252      -2.5799      2.00000
    253      -2.5502      2.00000
    254      -2.5331      2.00000
    255      -2.5273      2.00000
    256      -2.5118      2.00000
    257      -2.4878      2.00000
    258      -2.4513      2.00000
    259      -2.4330      2.00000
    260      -2.4256      2.00000
    261      -2.4043      2.00000
    262      -2.3855      2.00000
    263      -2.3614      2.00000
    264      -2.3516      2.00000
    265      -2.3310      2.00000
    266      -2.2887      2.00000
    267      -2.2755      2.00000
    268      -2.2414      2.00000
    269      -2.2197      2.00000
    270      -2.2155      2.00000
    271      -2.1789      2.00000
    272      -2.1457      2.00000
    273      -2.1265      2.00000
    274      -2.0955      2.00000
    275      -2.0600      2.00000
    276      -1.9493      2.00000
    277      -1.6347      2.00000
    278      -1.3788      2.00000
    279      -1.2065      2.00000
    280      -1.0998      2.00000
    281      -1.0504      2.00000
    282      -1.0064      2.00000
    283      -0.9874      2.00000
    284      -0.9434      2.00000
    285      -0.9186      2.00000
    286      -0.8578      2.00000
    287      -0.8449      2.00000
    288      -0.8167      2.00000
    289      -0.7961      2.00000
    290      -0.7730      2.00000
    291      -0.7536      2.00000
    292      -0.7359      2.00000
    293      -0.7292      2.00000
    294      -0.7021      2.00000
    295      -0.6888      2.00000
    296      -0.6768      2.00000
    297      -0.6487      2.00000
    298      -0.6429      2.00000
    299      -0.6233      2.00000
    300      -0.6051      2.00000
    301      -0.6032      2.00000
    302      -0.5783      2.00000
    303      -0.5565      2.00000
    304      -0.5372      2.00000
    305      -0.5104      2.00000
    306      -0.4935      2.00000
    307      -0.4687      2.00000
    308      -0.4571      2.00000
    309      -0.4447      2.00000
    310      -0.4408      2.00000
    311      -0.4021      2.00000
    312      -0.3905      2.00000
    313      -0.3661      2.00000
    314      -0.3499      2.00000
    315      -0.3450      2.00000
    316      -0.3292      2.00000
    317      -0.3182      2.00000
    318      -0.3118      2.00000
    319      -0.2968      2.00000
    320      -0.2835      2.00000
    321      -0.2653      2.00000
    322      -0.2473      2.00000
    323      -0.2329      2.00000
    324      -0.2220      2.00000
    325      -0.2191      2.00000
    326      -0.1961      2.00000
    327      -0.1780      2.00000
    328      -0.1638      2.00000
    329      -0.1405      2.00000
    330      -0.1330      2.00000
    331      -0.1212      2.00000
    332      -0.1031      2.00000
    333      -0.0845      2.00000
    334      -0.0713      2.00000
    335      -0.0412      2.00000
    336      -0.0196      2.00000
    337      -0.0105      2.00000
    338       0.0027      2.00000
    339       0.0400      2.00000
    340       0.0537      2.00000
    341       0.0600      2.00000
    342       0.0892      2.00000
    343       0.0972      2.00000
    344       0.1182      2.00000
    345       0.1480      2.00000
    346       0.1821      2.00000
    347       0.1886      2.00000
    348       0.2042      2.00000
    349       0.2169      2.00000
    350       0.2380      2.00000
    351       0.2461      2.00000
    352       0.2742      2.00000
    353       0.2994      2.00000
    354       0.3260      2.00000
    355       0.3315      2.00000
    356       0.3725      2.00000
    357       0.3942      2.00000
    358       0.4177      2.00000
    359       0.4378      2.00000
    360       0.4674      2.00000
    361       0.4841      2.00000
    362       0.5116      2.00000
    363       0.5337      2.00000
    364       0.5629      2.00000
    365       0.6262      2.00000
    366       0.6705      2.00000
    367       0.6926      2.00000
    368       0.7021      2.00000
    369       0.7151      2.00000
    370       0.7994      2.00000
    371       0.8481      2.00000
    372       0.8848      2.00000
    373       0.9195      2.00000
    374       0.9282      2.00000
    375       0.9621      2.00000
    376       1.0065      2.00000
    377       1.0467      2.00000
    378       1.0699      2.00000
    379       1.0829      2.00000
    380       1.0884      2.00000
    381       1.0954      2.00000
    382       1.1128      2.00000
    383       1.1212      2.00000
    384       1.1480      2.00000
    385       1.1925      2.00000
    386       1.1995      2.00000
    387       1.2195      2.00000
    388       1.2290      2.00000
    389       1.2400      2.00000
    390       1.2632      2.00000
    391       1.2709      2.00000
    392       1.2879      2.00000
    393       1.3065      2.00000
    394       1.3200      2.00000
    395       1.3288      2.00000
    396       1.3308      2.00000
    397       1.3435      2.00000
    398       1.3664      2.00000
    399       1.3865      2.00000
    400       1.4018      2.00000
    401       1.4052      2.00000
    402       1.4103      2.00000
    403       1.4345      2.00000
    404       1.4446      2.00000
    405       1.4680      2.00000
    406       1.4772      2.00000
    407       1.4832      2.00000
    408       1.4910      2.00000
    409       1.5081      2.00000
    410       1.5153      2.00000
    411       1.5598      2.00000
    412       1.5633      2.00000
    413       1.5786      2.00000
    414       1.5886      2.00000
    415       1.5975      2.00000
    416       1.6190      2.00000
    417       1.6310      2.00000
    418       1.6484      2.00000
    419       1.6802      2.00000
    420       1.7117      2.00000
    421       1.7145      2.00000
    422       1.7299      2.00000
    423       1.7491      2.00000
    424       1.7639      2.00000
    425       1.7776      2.00000
    426       1.7986      2.00000
    427       1.8251      2.00000
    428       1.8858      2.00000
    429       1.9213      2.00000
    430       1.9388      2.00000
    431       1.9951      2.00000
    432       2.0281      2.00000
    433       7.5609      0.00000
    434       7.9501      0.00000
    435       8.0388      0.00000
    436       8.1043      0.00000
    437       8.1390      0.00000
    438       8.1673      0.00000
    439       8.3330      0.00000
    440       8.3519      0.00000
    441       8.4037      0.00000
    442       8.4306      0.00000
    443       8.4932      0.00000
    444       8.5124      0.00000
    445       8.5377      0.00000
    446       8.5758      0.00000
    447       8.6349      0.00000
    448       8.6496      0.00000
    449       8.6549      0.00000
    450       8.6840      0.00000
    451       8.7407      0.00000
    452       8.7486      0.00000
    453       8.7645      0.00000
    454       8.8001      0.00000
    455       8.8225      0.00000
    456       8.8307      0.00000
    457       8.8511      0.00000
    458       8.8754      0.00000
    459       8.9101      0.00000
    460       8.9283      0.00000
    461       8.9512      0.00000
    462       8.9813      0.00000
    463       8.9835      0.00000
    464       9.0053      0.00000
    465       9.0233      0.00000
    466       9.0452      0.00000
    467       9.0609      0.00000
    468       9.0975      0.00000
    469       9.1001      0.00000
    470       9.1222      0.00000
    471       9.1457      0.00000
    472       9.1584      0.00000
    473       9.1731      0.00000
    474       9.1826      0.00000
    475       9.1980      0.00000
    476       9.2214      0.00000
    477       9.2285      0.00000
    478       9.2393      0.00000
    479       9.2656      0.00000
    480       9.2801      0.00000
    481       9.2951      0.00000
    482       9.2969      0.00000
    483       9.3074      0.00000
    484       9.3251      0.00000
    485       9.3332      0.00000
    486       9.3570      0.00000
    487       9.3712      0.00000
    488       9.3793      0.00000
    489       9.3990      0.00000
    490       9.4218      0.00000
    491       9.4259      0.00000
    492       9.4374      0.00000
    493       9.4532      0.00000
    494       9.4704      0.00000
    495       9.4840      0.00000
    496       9.5054      0.00000
    497       9.5276      0.00000
    498       9.5349      0.00000
    499       9.5499      0.00000
    500       9.5640      0.00000
    501       9.5689      0.00000
    502       9.5751      0.00000
    503       9.5894      0.00000
    504       9.6060      0.00000
    505       9.6150      0.00000
    506       9.6356      0.00000
    507       9.6603      0.00000
    508       9.6685      0.00000
    509       9.6705      0.00000
    510       9.6837      0.00000
    511       9.7010      0.00000
    512       9.7234      0.00000
    513       9.7297      0.00000
    514       9.7422      0.00000
    515       9.7469      0.00000
    516       9.7603      0.00000
    517       9.7791      0.00000
    518       9.7941      0.00000
    519       9.8154      0.00000
    520       9.8397      0.00000
    521       9.8476      0.00000
    522       9.8565      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.543  -0.026   0.070  10.274
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16961.68641-16743.53344-15827.45423    27.33604    15.67965     2.80860
  Hartree  5550.64794  5650.32616  6121.35903     9.85267    16.93181     5.63395
  E(xc)   -4053.94031 -4053.14032 -4048.91182     0.21787     0.10738     0.01169
  Local   -1866.20741 -2156.44468 -3505.20809   -26.80268   -37.03499   -10.17236
  n-local -2182.81472 -2181.38087 -2199.61329     0.93864     0.16749     0.35862
  augment  1164.27480  1162.55823  1166.18898    -0.82416     0.33505     0.06658
  Kinetic 15137.30148 15106.34349 15079.93031   -14.99463     3.94280     1.12253
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.52115   -51.36795   -49.80565    -4.27625     0.12919    -0.17041
  in kB     -47.44752   -50.23134   -48.70360    -4.18163     0.12633    -0.16664
  external pressure =      -48.79 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.942E+02 0.414E+01 0.101E+03   -.112E+03 0.534E+01 -.127E+03   0.175E+02 -.947E+01 0.268E+02   0.225E-03 0.253E-04 0.444E-04
   0.101E+03 0.353E+01 0.106E+03   -.120E+03 0.384E+01 -.133E+03   0.194E+02 -.737E+01 0.268E+02   -.427E-03 -.702E-04 0.796E-04
   0.105E+03 0.775E+01 0.904E+02   -.122E+03 0.199E+01 -.117E+03   0.170E+02 -.974E+01 0.263E+02   0.284E-03 0.176E-04 0.659E-03
   -.901E+02 0.198E+01 -.968E+02   0.106E+03 -.130E+02 0.123E+03   -.162E+02 0.110E+02 -.266E+02   0.395E-03 0.268E-03 0.486E-03
   -.108E+03 -.663E+01 -.110E+03   0.126E+03 -.217E+01 0.138E+03   -.174E+02 0.880E+01 -.283E+02   -.448E-03 0.153E-04 -.108E-03
   -.874E+02 -.141E+01 -.101E+03   0.104E+03 -.914E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   -.223E-04 0.391E-05 -.157E-03
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.647E+00 0.199E+02 0.267E+02   0.105E-03 0.217E-03 0.127E-03
   -.641E+02 0.847E+02 0.102E+03   0.672E+02 -.106E+03 -.129E+03   -.314E+01 0.209E+02 0.268E+02   0.351E-03 -.480E-04 0.183E-03
   -.674E+02 0.901E+02 0.820E+02   0.674E+02 -.111E+03 -.107E+03   -.426E-02 0.207E+02 0.248E+02   -.303E-03 0.171E-03 0.835E-03
   0.450E+02 -.769E+02 -.904E+02   -.433E+02 0.965E+02 0.116E+03   -.164E+01 -.196E+02 -.261E+02   0.307E-04 0.887E-04 0.344E-03
   0.696E+02 -.915E+02 -.109E+03   -.723E+02 0.112E+03 0.136E+03   0.273E+01 -.207E+02 -.273E+02   0.622E-04 -.463E-03 -.164E-03
   0.453E+02 -.760E+02 -.100E+03   -.445E+02 0.958E+02 0.128E+03   -.794E+00 -.198E+02 -.274E+02   0.583E-04 0.125E-03 -.193E-03
   -.425E+02 -.833E+02 0.998E+02   0.594E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.174E-03 0.422E-04 0.116E-03
   -.428E+02 -.898E+02 0.102E+03   0.601E+02 0.102E+03 -.129E+03   -.173E+02 -.117E+02 0.269E+02   0.187E-03 0.399E-03 -.378E-05
   -.505E+02 -.928E+02 0.979E+02   0.680E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   -.661E-04 0.281E-03 0.537E-03
   0.431E+02 0.749E+02 -.102E+03   -.605E+02 -.832E+02 0.129E+03   0.174E+02 0.832E+01 -.269E+02   0.154E-03 0.208E-03 0.440E-03
   0.567E+02 0.829E+02 -.118E+03   -.726E+02 -.949E+02 0.144E+03   0.160E+02 0.120E+02 -.252E+02   0.574E-03 0.151E-03 -.860E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.957E+01 -.274E+02   -.750E-04 -.149E-03 -.212E-03
   -.932E+02 -.376E+01 0.101E+03   0.111E+03 -.559E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.196E-03 0.251E-03 0.761E-03
   -.914E+02 0.607E+01 0.971E+02   0.109E+03 -.158E+02 -.125E+03   -.178E+02 0.970E+01 0.280E+02   -.676E-03 -.510E-03 -.118E-02
   -.917E+02 -.152E+01 0.102E+03   0.109E+03 -.811E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   0.923E-04 0.830E-04 0.160E-03
   0.875E+02 -.920E+00 -.101E+03   -.104E+03 0.116E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.201E-03 0.975E-04 0.334E-03
   0.854E+02 -.293E+01 -.926E+02   -.100E+03 0.145E+02 0.120E+03   0.150E+02 -.116E+02 -.272E+02   0.803E-04 0.248E-03 -.631E-03
   0.878E+02 0.134E+01 -.990E+02   -.105E+03 0.916E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.232E-04 0.146E-03 0.338E-03
   0.523E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.129E+03   0.584E+00 -.200E+02 0.273E+02   0.230E-03 0.992E-04 0.534E-03
   0.530E+02 -.750E+02 0.935E+02   -.533E+02 0.944E+02 -.122E+03   0.390E+00 -.194E+02 0.284E+02   0.607E-03 -.537E-03 -.110E-02
   0.467E+02 -.768E+02 0.105E+03   -.469E+02 0.964E+02 -.131E+03   0.135E+00 -.196E+02 0.266E+02   -.558E-04 0.353E-04 0.925E-04
   -.438E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.126E+01 0.194E+02 -.271E+02   0.213E-04 0.229E-03 0.342E-03
   -.510E+02 0.768E+02 -.842E+02   0.489E+02 -.958E+02 0.110E+03   0.207E+01 0.190E+02 -.262E+02   -.371E-03 -.182E-04 -.476E-03
   -.458E+02 0.704E+02 -.990E+02   0.453E+02 -.898E+02 0.127E+03   0.578E+00 0.194E+02 -.284E+02   -.122E-03 0.243E-03 0.157E-03
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   -.840E-04 -.122E-03 0.666E-03
   0.514E+02 0.580E+02 0.923E+02   -.690E+02 -.630E+02 -.121E+03   0.175E+02 0.493E+01 0.288E+02   0.923E-03 0.116E-02 -.114E-02
   0.429E+02 0.785E+02 0.106E+03   -.598E+02 -.881E+02 -.132E+03   0.169E+02 0.961E+01 0.266E+02   0.118E-05 0.671E-04 0.404E-04
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.842E+02 0.129E+03   -.175E+02 -.866E+01 -.271E+02   -.662E-04 0.397E-04 0.350E-03
   -.465E+02 -.646E+02 -.106E+03   0.632E+02 0.722E+02 0.133E+03   -.167E+02 -.755E+01 -.263E+02   0.358E-03 0.190E-02 -.828E-03
   -.403E+02 -.741E+02 -.981E+02   0.579E+02 0.821E+02 0.126E+03   -.176E+02 -.802E+01 -.283E+02   -.140E-04 -.403E-03 0.404E-03
   -.652E+02 -.238E+02 0.570E+00   0.910E+02 0.429E+02 -.504E+00   -.258E+02 -.191E+02 -.657E-01   -.697E-04 -.182E-03 0.165E-03
   -.669E+02 -.238E+02 0.229E+01   0.926E+02 0.439E+02 -.192E+01   -.257E+02 -.201E+02 -.363E+00   0.925E-04 0.663E-03 -.434E-03
   -.738E+02 -.200E+02 0.103E+02   0.999E+02 0.383E+02 -.109E+02   -.261E+02 -.182E+02 0.576E+00   -.746E-04 -.159E-03 0.525E-03
   0.667E+02 0.234E+02 0.209E+01   -.927E+02 -.421E+02 -.211E+01   0.260E+02 0.187E+02 0.179E-01   0.136E-03 0.164E-03 0.704E-03
   0.776E+02 0.174E+02 -.238E+01   -.101E+03 -.389E+02 0.212E+01   0.238E+02 0.215E+02 0.258E+00   -.204E-03 0.152E-03 -.653E-03
   0.617E+02 0.238E+02 -.610E+00   -.874E+02 -.430E+02 0.991E+00   0.257E+02 0.192E+02 -.380E+00   0.354E-05 0.118E-04 -.145E-03
   0.521E+02 -.413E+02 -.126E+01   -.816E+02 0.540E+02 0.138E+01   0.295E+02 -.127E+02 -.119E+00   0.333E-03 0.460E-04 0.203E-03
   0.531E+02 -.403E+02 0.209E+01   -.829E+02 0.529E+02 -.243E+01   0.298E+02 -.127E+02 0.346E+00   0.309E-03 0.693E-03 -.702E-03
   0.517E+02 -.417E+02 0.507E+00   -.808E+02 0.553E+02 0.278E+00   0.291E+02 -.136E+02 -.783E+00   0.379E-04 0.298E-03 0.683E-03
   -.512E+02 0.443E+02 0.913E+00   0.804E+02 -.571E+02 -.142E+01   -.292E+02 0.128E+02 0.505E+00   0.181E-03 0.528E-04 0.850E-03
   -.566E+02 0.231E+02 -.748E+01   0.869E+02 -.349E+02 0.742E+01   -.304E+02 0.118E+02 0.625E-01   0.249E-03 0.576E-03 -.785E-03
   -.518E+02 0.438E+02 0.152E+01   0.812E+02 -.565E+02 -.143E+01   -.295E+02 0.127E+02 -.934E-01   0.150E-03 0.180E-04 -.238E-03
   0.108E+02 0.666E+02 -.311E-01   -.699E+01 -.985E+02 0.131E+00   -.377E+01 0.319E+02 -.100E+00   0.594E-04 0.413E-03 0.107E-03
   -.405E+01 0.670E+02 -.611E+01   0.921E+01 -.993E+02 0.706E+01   -.517E+01 0.323E+02 -.947E+00   0.253E-04 -.269E-03 -.478E-03
   0.176E+02 0.700E+02 -.320E+01   -.144E+02 -.102E+03 0.415E+01   -.321E+01 0.317E+02 -.946E+00   -.104E-03 0.686E-04 0.665E-03
   -.951E+01 -.681E+02 -.144E+01   0.588E+01 0.100E+03 0.152E+01   0.363E+01 -.319E+02 -.829E-01   0.197E-03 0.354E-03 0.807E-03
   0.135E+02 -.565E+02 -.320E+01   -.205E+02 0.878E+02 0.292E+01   0.702E+01 -.313E+02 0.285E+00   -.267E-03 -.406E-04 -.556E-03
   -.960E+01 -.668E+02 0.317E+01   0.574E+01 0.987E+02 -.318E+01   0.386E+01 -.319E+02 0.112E-01   -.262E-04 0.105E-03 -.167E-03
   -.858E+02 0.131E+02 0.215E+01   0.114E+03 0.166E+01 -.280E+01   -.285E+02 -.148E+02 0.654E+00   -.584E-04 0.720E-04 0.961E-04
   -.792E+02 0.835E+01 0.172E+02   0.107E+03 0.726E+01 -.202E+02   -.276E+02 -.156E+02 0.303E+01   0.590E-04 0.447E-03 -.644E-03
   -.875E+02 0.133E+02 -.336E+01   0.116E+03 0.158E+01 0.349E+01   -.289E+02 -.148E+02 -.138E+00   -.354E-04 0.801E-04 0.435E-03
   0.842E+02 -.135E+02 0.260E+01   -.113E+03 -.137E+01 -.336E+01   0.285E+02 0.149E+02 0.771E+00   0.129E-03 0.282E-03 0.868E-03
   0.698E+02 0.751E+01 0.250E+01   -.964E+02 -.241E+02 -.303E+01   0.266E+02 0.166E+02 0.534E+00   -.214E-03 0.179E-03 0.243E-03
   0.854E+02 -.127E+02 0.662E+01   -.114E+03 -.221E+01 -.737E+01   0.283E+02 0.149E+02 0.755E+00   0.483E-05 0.822E-04 -.203E-03
   0.319E+02 -.811E+02 0.392E+01   -.590E+02 0.983E+02 -.479E+01   0.270E+02 -.172E+02 0.870E+00   0.228E-03 -.645E-04 0.102E-03
   0.406E+02 -.754E+02 0.809E+01   -.682E+02 0.920E+02 -.104E+02   0.276E+02 -.166E+02 0.235E+01   -.262E-03 0.265E-03 -.618E-03
   0.319E+02 -.849E+02 0.509E+01   -.592E+02 0.103E+03 -.585E+01   0.273E+02 -.177E+02 0.758E+00   0.185E-03 -.575E-04 0.265E-03
   -.350E+02 0.830E+02 0.200E+01   0.622E+02 -.101E+03 -.257E+01   -.272E+02 0.176E+02 0.568E+00   0.110E-03 -.586E-04 0.716E-03
   -.561E+02 0.557E+02 -.179E+02   0.843E+02 -.694E+02 0.195E+02   -.282E+02 0.137E+02 -.161E+01   -.156E-03 -.112E-03 0.178E-03
   -.317E+02 0.805E+02 0.281E+01   0.587E+02 -.978E+02 -.296E+01   -.270E+02 0.173E+02 0.146E+00   0.554E-04 0.791E-06 -.168E-03
   0.555E+02 0.674E+02 0.221E+01   -.569E+02 -.995E+02 -.302E+01   0.141E+01 0.321E+02 0.810E+00   0.256E-04 0.370E-03 0.124E-03
   0.575E+02 0.676E+02 0.106E+02   -.594E+02 -.996E+02 -.121E+02   0.192E+01 0.319E+02 0.144E+01   0.375E-03 0.229E-03 -.369E-03
   0.627E+02 0.681E+02 0.939E+01   -.649E+02 -.100E+03 -.107E+02   0.214E+01 0.321E+02 0.132E+01   -.801E-04 0.194E-03 0.669E-04
   -.546E+02 -.671E+02 0.385E+01   0.561E+02 0.991E+02 -.500E+01   -.145E+01 -.320E+02 0.114E+01   0.208E-03 0.254E-03 0.799E-03
   -.450E+02 -.638E+02 -.296E+02   0.457E+02 0.955E+02 0.357E+02   -.767E+00 -.317E+02 -.608E+01   0.248E-03 -.232E-03 0.800E-04
   -.532E+02 -.674E+02 0.151E+01   0.546E+02 0.994E+02 -.146E+01   -.136E+01 -.320E+02 -.481E-01   -.147E-05 0.202E-03 -.144E-03
   -.796E-01 0.160E+00 0.301E+02   0.541E-01 -.257E-01 -.630E+02   0.259E-01 -.134E+00 0.329E+02   0.160E-04 0.931E-04 0.445E-03
   -.179E+02 -.382E+02 0.289E+02   0.292E+02 0.633E+02 -.465E+02   -.113E+02 -.252E+02 0.176E+02   -.161E-02 -.303E-02 0.358E-02
   -.116E-01 0.192E+01 0.501E+02   -.397E+00 -.234E+01 -.826E+02   0.408E+00 0.419E+00 0.325E+02   -.659E-04 -.101E-03 0.993E-03
   0.214E-01 -.229E+01 0.231E+02   0.329E+00 0.325E+01 -.560E+02   -.350E+00 -.955E+00 0.329E+02   0.177E-04 0.825E-04 -.632E-04
   0.337E+02 0.761E+02 -.496E+02   -.454E+02 -.105E+03 0.654E+02   0.117E+02 0.293E+02 -.158E+02   -.129E-02 -.273E-02 -.473E-02
   0.258E-01 0.280E+00 0.302E+02   -.263E+00 -.510E+00 -.630E+02   0.237E+00 0.230E+00 0.328E+02   0.101E-04 0.129E-04 -.220E-03
   0.107E+03 0.455E+02 0.268E+01   -.105E+03 -.464E+02 -.268E+01   -.195E+01 0.813E+00 0.154E-02   -.674E-04 -.741E-04 0.118E-03
   0.113E+03 0.584E+02 0.127E+02   -.110E+03 -.579E+02 -.129E+02   -.260E+01 -.516E+00 0.196E+00   0.264E-03 0.265E-03 -.898E-03
   0.115E+03 0.356E+02 0.424E+02   -.113E+03 -.369E+02 -.409E+02   -.190E+01 0.129E+01 -.160E+01   0.243E-03 0.874E-04 0.152E-02
   -.105E+03 -.443E+02 -.342E+01   0.103E+03 0.451E+02 0.304E+01   0.190E+01 -.844E+00 0.370E+00   0.333E-04 -.569E-04 0.127E-02
   -.125E+03 -.650E+02 -.683E+01   0.122E+03 0.641E+02 0.779E+01   0.317E+01 0.909E+00 -.952E+00   0.196E-03 -.417E-03 -.175E-02
   -.107E+03 -.483E+02 0.110E+02   0.105E+03 0.490E+02 -.106E+02   0.200E+01 -.730E+00 -.446E+00   0.116E-04 -.346E-04 -.369E-03
   -.965E+02 0.703E+02 0.290E+01   0.961E+02 -.682E+02 -.290E+01   0.329E+00 -.210E+01 0.523E-02   -.668E-04 -.252E-05 0.176E-03
   -.100E+03 0.639E+02 0.251E+01   0.992E+02 -.619E+02 -.327E+01   0.997E+00 -.201E+01 0.767E+00   0.228E-03 -.560E-03 -.652E-03
   -.103E+03 0.720E+02 0.278E+02   0.103E+03 -.700E+02 -.268E+02   0.226E-01 -.201E+01 -.954E+00   -.174E-03 0.119E-04 0.885E-03
   0.934E+02 -.752E+02 -.335E+01   -.932E+02 0.731E+02 0.293E+01   -.274E+00 0.215E+01 0.414E+00   -.205E-03 0.990E-04 0.103E-02
   0.109E+03 -.448E+02 -.169E+02   -.106E+03 0.428E+02 0.170E+02   -.215E+01 0.199E+01 -.705E-01   0.107E-02 -.214E-03 -.128E-02
   0.928E+02 -.690E+02 0.117E+02   -.925E+02 0.669E+02 -.113E+02   -.345E+00 0.208E+01 -.438E+00   -.204E-04 0.112E-04 -.384E-03
   -.104E+02 -.118E+03 0.373E+01   0.880E+01 0.116E+03 -.372E+01   0.160E+01 0.132E+01 -.107E-01   -.973E-04 -.418E-04 0.172E-03
   0.160E+02 -.116E+03 -.459E+01   -.165E+02 0.114E+03 0.376E+01   0.485E+00 0.210E+01 0.838E+00   -.113E-02 -.178E-03 -.440E-03
   -.142E+02 -.124E+03 0.302E+02   0.124E+02 0.123E+03 -.294E+02   0.183E+01 0.120E+01 -.764E+00   -.198E-04 -.217E-03 0.909E-03
   0.106E+02 0.118E+03 -.601E+01   -.894E+01 -.116E+03 0.555E+01   -.167E+01 -.138E+01 0.451E+00   -.133E-03 -.170E-03 0.944E-03
   -.540E+02 0.105E+03 -.102E+02   0.530E+02 -.103E+03 0.107E+02   0.101E+01 -.256E+01 -.427E+00   -.114E-02 0.571E-03 -.132E-02
   0.119E+02 0.116E+03 0.117E+02   -.103E+02 -.114E+03 -.113E+02   -.160E+01 -.138E+01 -.484E+00   0.606E-05 -.313E-04 -.377E-03
   -.745E+01 0.320E+01 -.572E+02   0.753E+01 -.322E+01 0.569E+02   -.753E-01 0.159E-01 0.315E+00   0.815E-04 -.183E-03 0.278E-03
   0.245E+01 0.188E+02 -.447E+02   -.216E+01 -.188E+02 0.452E+02   -.288E+00 -.207E-01 -.483E+00   0.111E-06 0.170E-03 0.177E-03
   0.174E+00 0.251E+01 -.489E+02   -.130E+00 -.246E+01 0.492E+02   -.440E-01 -.527E-01 -.298E+00   0.280E-05 -.996E-04 -.517E-03
   0.114E+02 0.573E+01 0.441E+02   -.113E+02 -.551E+01 -.447E+02   -.141E+00 -.215E+00 0.607E+00   0.748E-04 -.139E-03 0.129E-03
   0.942E+01 -.131E+02 0.539E+02   -.967E+01 0.131E+02 -.532E+02   0.241E+00 0.679E-01 -.747E+00   0.627E-04 0.468E-04 0.979E-04
   0.984E+00 -.390E+00 0.549E+02   -.945E+00 0.370E+00 -.549E+02   -.393E-01 0.203E-01 0.176E-03   0.714E-06 -.123E-03 -.482E-03
   0.310E+01 -.499E+00 -.621E+02   -.302E+01 0.466E+00 0.618E+02   -.727E-01 0.343E-01 0.309E+00   -.139E-05 -.195E-03 0.107E-02
   0.676E+01 -.180E+02 -.574E+02   -.721E+01 0.178E+02 0.571E+02   0.450E+00 0.174E+00 0.340E+00   0.505E-04 0.924E-04 -.115E-02
   0.203E+01 0.387E+01 -.315E+02   -.192E+01 -.375E+01 0.325E+02   -.111E+00 -.117E+00 -.105E+01   0.305E-04 -.831E-04 0.356E-03
   -.553E+01 0.211E+01 0.437E+02   0.547E+01 -.210E+01 -.442E+02   0.681E-01 -.701E-02 0.539E+00   0.135E-04 -.229E-03 0.882E-03
   -.126E+02 -.106E+02 0.257E+02   0.124E+02 0.100E+02 -.268E+02   0.227E+00 0.548E+00 0.114E+01   0.483E-04 -.320E-04 -.143E-02
   0.306E+01 0.322E+01 0.733E+02   -.294E+01 -.315E+01 -.726E+02   -.112E+00 -.703E-01 -.660E+00   0.465E-04 -.815E-05 0.260E-03
   0.102E+02 0.413E+02 0.974E+00   -.112E+02 -.405E+02 -.864E+00   0.998E+00 -.742E+00 -.108E+00   0.462E-04 0.160E-03 0.737E-04
   0.701E+01 0.366E+02 0.590E+01   -.817E+01 -.362E+02 -.581E+01   0.116E+01 -.436E+00 -.934E-01   -.130E-03 0.326E-03 -.393E-03
   0.113E+02 0.430E+02 -.113E+01   -.123E+02 -.421E+02 0.162E+01   0.102E+01 -.941E+00 -.491E+00   -.273E-04 0.726E-04 0.488E-03
   -.861E+01 -.417E+02 0.175E+01   0.965E+01 0.408E+02 -.184E+01   -.104E+01 0.826E+00 0.888E-01   0.199E-03 0.334E-03 0.658E-03
   -.144E+02 -.312E+02 -.164E+01   0.162E+02 0.302E+02 0.164E+01   -.177E+01 0.102E+01 -.238E-03   -.354E-03 0.621E-04 -.384E-03
   -.862E+01 -.416E+02 0.330E+01   0.968E+01 0.408E+02 -.300E+01   -.107E+01 0.769E+00 -.300E+00   -.241E-05 0.861E-04 -.159E-03
   -.412E+02 -.131E+02 0.150E+01   0.410E+02 0.118E+02 -.140E+01   0.146E+00 0.129E+01 -.100E+00   0.962E-04 -.731E-05 0.152E-03
   -.439E+02 -.742E+01 0.584E+01   0.439E+02 0.651E+01 -.599E+01   0.423E-01 0.917E+00 0.151E+00   -.120E-03 -.351E-04 -.395E-03
   -.463E+02 -.175E+02 0.778E+00   0.457E+02 0.161E+02 -.140E+00   0.543E+00 0.146E+01 -.638E+00   -.619E-04 -.324E-04 0.407E-03
   0.423E+02 0.142E+02 0.357E+01   -.419E+02 -.129E+02 -.375E+01   -.334E+00 -.127E+01 0.176E+00   -.194E-05 -.174E-05 0.582E-03
   0.461E+02 -.552E+00 -.647E+01   -.462E+02 0.259E+01 0.625E+01   0.492E-01 -.204E+01 0.215E+00   -.251E-04 -.255E-03 -.396E-03
   0.402E+02 0.121E+02 0.300E+01   -.401E+02 -.108E+02 -.270E+01   -.134E+00 -.128E+01 -.296E+00   -.214E-04 0.978E-05 -.142E-03
   0.316E+02 -.286E+02 0.295E+00   -.304E+02 0.291E+02 -.181E+00   -.113E+01 -.508E+00 -.112E+00   0.750E-04 0.103E-03 0.133E-03
   0.254E+02 -.248E+02 -.800E+00   -.249E+02 0.255E+02 -.222E-02   -.563E+00 -.704E+00 0.803E+00   0.422E-03 0.803E-03 -.390E-03
   0.327E+02 -.285E+02 0.427E+01   -.316E+02 0.289E+02 -.364E+01   -.112E+01 -.410E+00 -.630E+00   0.391E-04 0.105E-03 0.406E-03
   -.309E+02 0.278E+02 -.323E+00   0.297E+02 -.283E+02 0.185E+00   0.123E+01 0.551E+00 0.133E+00   0.166E-03 0.163E-04 0.724E-03
   -.175E+02 0.177E+02 -.158E+02   0.173E+02 -.179E+02 0.141E+02   0.265E+00 0.212E+00 0.174E+01   0.643E-03 0.450E-03 -.899E-03
   -.307E+02 0.295E+02 0.303E+01   0.295E+02 -.300E+02 -.263E+01   0.116E+01 0.516E+00 -.396E+00   0.393E-04 -.155E-04 -.203E-03
   0.787E+00 0.927E+00 -.776E+02   -.870E+00 -.114E+01 0.854E+02   0.843E-01 0.214E+00 -.783E+01   -.187E-04 -.251E-04 0.627E-08
   -.111E+02 -.184E+02 -.346E+02   0.131E+02 0.232E+02 0.380E+02   -.198E+01 -.489E+01 -.337E+01   -.189E-04 -.739E-04 -.219E-03
   -.294E+00 -.304E+00 -.755E+02   0.340E+00 0.355E+00 0.833E+02   -.464E-01 -.501E-01 -.785E+01   0.196E-05 0.161E-06 -.577E-04
   0.774E-02 0.357E+00 -.751E+02   -.733E-02 -.389E+00 0.829E+02   0.126E-03 0.325E-01 -.786E+01   -.646E-05 0.263E-05 0.118E-03
   -.151E+01 -.686E+01 0.553E+02   0.177E+01 0.775E+01 -.623E+02   -.264E+00 -.912E+00 0.700E+01   -.108E-03 -.253E-03 -.121E-03
   -.640E+00 -.249E+00 -.713E+02   0.715E+00 0.311E+00 0.792E+02   -.746E-01 -.609E-01 -.787E+01   -.503E-06 -.500E-05 0.796E-04
   0.196E+02 0.411E+02 -.385E+02   -.223E+02 -.472E+02 0.425E+02   0.267E+01 0.604E+01 -.405E+01   -.620E-04 -.141E-03 0.734E-04
 -----------------------------------------------------------------------------------------------
   -.959E+00 -.201E+01 -.989E+02   0.224E-12 -.142E-12 -.654E-12   0.961E+00 0.200E+01 0.989E+02   0.136E-02 0.365E-02 0.273E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84478      0.68037      0.43232        -0.000399      0.001010     -0.001047
      2.72881      0.59699      7.40463        -0.005984     -0.000335      0.000427
      2.89721      0.69444     14.24479        -0.001646     -0.000295     -0.000167
      1.86864      7.53812      6.39289         0.002300      0.002434      0.001383
      1.99995      7.58067     13.29153        -0.000971      0.001475     -0.000430
      1.87096      7.54842     20.21927        -0.001034      0.000560     -0.000097
      7.54726      2.10823      0.43651         0.001147      0.000167      0.000205
      7.61429      2.08452      7.37814         0.005405     -0.002330      0.001548
      7.48769      2.11387     14.26647         0.001036     -0.002759     -0.001106
     -2.65875      6.11762      6.37044         0.000898      0.001901      0.000484
     -2.84863      6.21950     13.26370        -0.000876      0.000273     -0.000399
     -2.70442      6.13016     20.21325         0.000541      0.000550      0.000318
      3.94355      5.46956      0.43975         0.000804      0.001688     -0.000599
      3.96905      5.54903      7.38483         0.003577      0.003532     -0.003327
      3.95495      5.46534     14.28324        -0.000032      0.004266      0.001429
      0.82382      2.87385      6.41478         0.000359      0.001037      0.003136
      0.77636      2.44697     13.08929         0.001776     -0.006200     -0.009309
      0.82359      2.83991     20.20138         0.000721     -0.000370     -0.001615
      1.94148      7.59249      3.89397        -0.000041      0.001866      0.001585
      2.00054      7.56592     10.79951        -0.011698     -0.003488      0.001569
      1.94491      7.58539     17.72065         0.001195      0.000546      0.000215
      2.90406      0.72188      2.93410         0.000962      0.000923      0.000160
      2.96500      0.74731      9.88642        -0.001593      0.001611      0.002677
      2.87881      0.72159     16.75053        -0.000747      0.001390      0.000743
     -2.74904      6.14437      3.87449         0.002368      0.000211      0.000186
     -2.75620      6.13942     10.77995         0.008761     -0.005167      0.000321
     -2.75010      6.13844     17.71086        -0.000228      0.000456      0.000208
      7.46698      2.14790      2.93681         0.000219      0.000887      0.001068
      7.36791      2.22238      9.85666         0.000011      0.001037      0.001856
      7.48087      2.18030     16.76435        -0.000829      0.000329      0.001237
      0.82683      2.76759      3.90923         0.001790      0.001229      0.004024
      0.85370      2.99032     10.66670         0.002173      0.006181     -0.006821
      0.82578      2.82676     17.69630        -0.000135      0.000448     -0.001435
      3.95272      5.38310      2.94091         0.000923      0.000781      0.001066
      3.94261      5.43034      9.88773         0.001496      0.008472     -0.000447
      3.94135      5.32825     16.77994         0.000587     -0.002667      0.002061
     -0.84191      4.01910      1.68414         0.002051      0.001586      0.000613
     -0.89316      4.07079      8.60038        -0.001630      0.000787      0.001310
     -0.82324      4.00573     15.45102         0.001433     -0.000813     -0.000106
      5.61939      4.25573      5.13590         0.000107      0.000823     -0.000235
      5.69274      4.17779     12.04907        -0.000795      0.000551     -0.000973
      5.62507      4.24185     18.96952         0.000222      0.000482      0.000841
      1.70907      5.51836      1.69039        -0.000259      0.001260      0.001046
      1.71892      5.55663      8.60731         0.000840      0.003380     -0.001784
      1.71217      5.54680     15.51827        -0.000328      0.002493      0.001863
      3.05891      2.72342      5.15432         0.001023      0.000140      0.001194
      3.06562      2.69196     11.99570         0.002926      0.001357     -0.001493
      3.06345      2.74350     18.94866        -0.000227      0.000604     -0.000151
     -0.85907      6.98976      1.68186         0.001033      0.000216      0.000219
     -0.84927      6.98065      8.63723        -0.000670      0.006367     -0.000052
     -0.86572      6.99389     15.51543        -0.001122     -0.000296      0.001407
      5.64926      1.28353      5.14893         0.001065      0.002883      0.001365
      5.65802      1.25405     12.03773        -0.001492      0.001963     -0.000012
      5.63939      1.27953     18.95550         0.000121      0.000475      0.000290
      5.02767      1.02897      1.64322         0.000878      0.001247     -0.000026
      4.99398      1.03603      8.47075        -0.003145      0.002242     -0.001987
      5.04003      1.02947     15.50234        -0.001697     -0.000434     -0.000283
     -0.25034      7.24693      5.09852         0.002446      0.002555      0.002233
     -0.14921      7.18934     12.04613        -0.007325      0.000127      0.006569
     -0.24685      7.23889     18.91423         0.000217      0.000645     -0.000293
      6.14963      3.83237      1.63407         0.001205      0.000614     -0.000117
      6.12008      3.84238      8.45126         0.003630     -0.002279     -0.001284
      6.15223      3.86710     15.46034         0.001690     -0.000232     -0.001677
     -1.36805      4.41190      5.08668         0.000508      0.000575      0.001124
     -1.35040      4.53740     12.11876         0.002265     -0.004683      0.005261
     -1.36909      4.43146     18.94049        -0.000042      0.000570      0.000541
      3.15220      3.39816      1.64088         0.000226      0.000851      0.000265
      3.16253      3.44160      8.54228         0.001450      0.009229      0.001731
      3.10209      3.39189     15.41853        -0.001509      0.002638     -0.003318
      1.62246      4.85005      5.10081         0.001010     -0.000065      0.000835
      1.60500      4.75339     12.27299        -0.000129     -0.000338      0.004779
      1.61552      4.86242     18.94359        -0.000257     -0.000597      0.000743
      4.77648      8.26608      1.91273         0.000428      0.000705      0.000365
      4.73242      8.21873      9.09719        -0.001313     -0.000780      0.012110
      4.76677      8.26523     15.85634        -0.000433      0.000026      0.001388
      4.77765      8.25497      5.36706         0.001136      0.001133     -0.000101
      0.07986      0.24161     11.85684        -0.007052     -0.015134     -0.010167
      4.77655      8.26443     19.16325         0.000001      0.000092     -0.000412
      1.19334      2.06488      1.66227         0.000295      0.000924      0.000573
      1.18413      2.03741      8.56111        -0.000388      0.001238      0.001546
      1.17096      2.02131     15.52010        -0.000845     -0.000148     -0.002813
      3.57575      6.19349      5.10180         0.000327      0.001589     -0.000601
      3.55960      6.12440     12.12132        -0.000625      0.003536      0.001207
      3.57399      6.19041     18.96654        -0.000064      0.000138      0.000487
      2.38494      8.26854      1.66250         0.000351      0.000883      0.000382
      7.10378      0.02310      8.53448        -0.003559      0.001368      0.003709
      7.18763      0.01050     15.54518        -0.000540     -0.000173      0.000531
     -2.38821      8.26570      5.09178         0.000992      0.000841     -0.000534
     -2.16571      8.24468     12.04910        -0.005092     -0.000384      0.000844
     -2.37762      8.26810     18.95984         0.000087      0.000691      0.000168
      5.96884      6.19481      1.65766         0.000408      0.000771      0.000270
     -3.45496      6.18554      8.51163         0.009081     -0.001521      0.001319
      5.94193      6.22344     15.53675         0.000159      0.000235      0.000095
      8.35649      2.05202      5.09577         0.000556      0.000863     -0.000016
      7.97671      2.27426     12.04726         0.003268     -0.004267      0.001656
      8.35350      2.07022     18.96248         0.000025      0.000367      0.000236
      0.01221      5.51443      6.83512         0.001370      0.001074      0.000821
      0.00971      5.57963     13.85247        -0.000360      0.000190      0.002034
      0.00207      5.52024     20.69402         0.000428      0.001120      0.000470
      4.75642      2.78272      6.78633        -0.000465      0.003714      0.000317
      4.74257      2.73381     13.78792        -0.000379      0.000338     -0.000621
      4.77177      2.74868     20.66575         0.000146      0.000678      0.000278
      4.77869      2.75277      3.38199         0.000831      0.000975     -0.000501
      4.75578      2.74644     10.25353         0.000689      0.000487      0.000368
      4.77526      2.78159     17.25667        -0.000252      0.001174     -0.000570
     -0.00376      5.51278      3.36943         0.000265      0.001509      0.000750
      0.04868      5.44283     10.30237         0.000815      0.002522      0.002262
     -0.00300      5.49313     17.24331        -0.000083     -0.000269      0.000810
      3.67490      0.24764      1.67228         0.001115      0.001635      0.002034
      3.65941      0.23292      8.59262         0.003242     -0.005469      0.000241
      3.68471      0.25515     15.51588         0.001189      0.001659      0.001046
      1.10496      8.02302      5.12769        -0.000202      0.000052      0.000205
      1.18537      8.00279     12.04243         0.000829     -0.001757     -0.001269
      1.10567      8.02088     18.95539         0.000008      0.000599      0.002397
      7.50111      3.04887      1.67207        -0.001383      0.000528      0.000737
      7.47632      3.07695      8.56035        -0.000289      0.006574      0.002469
      7.49093      3.06800     15.49832        -0.001651      0.002092      0.001385
     -2.71013      5.20825      5.11022         0.003153      0.001141     -0.001894
     -2.74199      5.25945     12.05264         0.000324     -0.000523     -0.001916
     -2.72112      5.21460     18.96194         0.000495      0.000203      0.001343
      3.15455      4.96028      1.67745         0.000045     -0.000005      0.001569
      3.16692      5.00509      8.59518        -0.001112     -0.005155     -0.000080
      3.14165      4.95073     15.50868        -0.000569     -0.001631     -0.000425
      1.61367      3.28789      5.14054        -0.000888      0.001656     -0.003280
      1.60884      3.21872     11.99894        -0.000516     -0.000953      0.004061
      1.61667      3.29952     18.95121         0.000288      0.000919      0.002212
      4.76722      8.22827      6.34457         0.000979      0.000337     -0.002588
      0.40714      1.06820     12.37098        -0.002529     -0.009696     -0.018718
     -4.76953      8.27083     20.14206         0.000223      0.000618      0.000651
      4.77659      8.26199      2.89096         0.000504      0.000957      0.001461
      0.12884      0.39814     10.85964        -0.010526     -0.025513     -0.021577
     -4.77564      8.27329     16.83590         0.000352      0.000941      0.001387
      4.39548      7.45122      9.60865        -0.011848     -0.034288     -0.011655
 -----------------------------------------------------------------------------------
    total drift:                                0.003524     -0.004041     -0.006415


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69622072 eV

  energy  without entropy=     -941.69622072  energy(sigma->0) =     -941.69622072
 
 d Force = 0.3823132E-03[ 0.372E-03, 0.393E-03]  d Energy = 0.3845225E-03-0.221E-05
 d Force = 0.3245576E-01[ 0.324E-01, 0.325E-01]  d Ewald  = 0.3245530E-01 0.458E-06


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.52115     -4.27625     -0.17041
     -4.27625    -51.36795      0.12919
     -0.17041      0.12919    -49.80565
  FORCES: max atom, RMS     0.038103    0.006405
  FORCE total and by dimension    0.073861    0.034288
  Stress total and by dimension   86.661612   51.367952
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.263E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9719
 eigenvalue spectrum of G is  1.9719  1.9719


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


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

 real space projection operators:
  total allocation   :      61451.87 KBytes
  max/ min on nodes  :       5759.85       4790.23

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.47: real time    8.51


----------------------------------------- Iteration   24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.50: real time    1.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.62

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1559667E-02  (-0.1911761E+00)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8840402 magnetization 

 Broyden mixing:
  rms(total) = 0.26931E-01    rms(broyden)= 0.26740E-01
  rms(prec ) = 0.27501E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.59330485
  -Hartree energ DENC   =    -17321.97095611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95361694
  PAW double counting   =    101783.21279840  -101779.74289618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62232065
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69466197 eV

  energy without entropy =     -941.69466197  energy(sigma->0) =     -941.69466197


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




----------------------------------------- Iteration   24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4015356E-02  (-0.4485093E-02)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8839588 magnetization 

 Broyden mixing:
  rms(total) = 0.14082E-01    rms(broyden)= 0.14035E-01
  rms(prec ) = 0.14683E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9580
  0.9580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.59330485
  -Hartree energ DENC   =    -17321.95774130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95340691
  PAW double counting   =    101783.67579924  -101780.20922599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63601182
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69867733 eV

  energy without entropy =     -941.69867733  energy(sigma->0) =     -941.69867733


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




----------------------------------------- Iteration   24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  5057
 total energy-change (2. order) : 0.3330502E-03  (-0.1302865E-03)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8840133 magnetization 

 Broyden mixing:
  rms(total) = 0.88188E-02    rms(broyden)= 0.88128E-02
  rms(prec ) = 0.92168E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6479
  1.0297  2.2662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.59330485
  -Hartree energ DENC   =    -17321.93747373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95290596
  PAW double counting   =    101783.16430849  -101779.69998702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65319360
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69834428 eV

  energy without entropy =     -941.69834428  energy(sigma->0) =     -941.69834428


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




----------------------------------------- Iteration   24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4238
 total energy-change (2. order) : 0.5826160E-04  (-0.1010479E-03)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8841455 magnetization 

 Broyden mixing:
  rms(total) = 0.26673E-02    rms(broyden)= 0.26633E-02
  rms(prec ) = 0.28334E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3927
  2.2624  0.9579  0.9579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.59330485
  -Hartree energ DENC   =    -17321.91538931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95301040
  PAW double counting   =    101782.20379210  -101778.74258335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67221150
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69828602 eV

  energy without entropy =     -941.69828602  energy(sigma->0) =     -941.69828602


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




----------------------------------------- Iteration   24(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.08: real time    1.08
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.49: real time    1.50

 eigenvalue-minimisations  :  6098
 total energy-change (2. order) : 0.2683869E-04  (-0.5568558E-05)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8841133 magnetization 

 Broyden mixing:
  rms(total) = 0.11570E-02    rms(broyden)= 0.11565E-02
  rms(prec ) = 0.12278E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4005
  2.3148  1.1893  1.1893  0.9087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.59330485
  -Hartree energ DENC   =    -17321.91672086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95319798
  PAW double counting   =    101782.22988610  -101778.76854490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67117312
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69825918 eV

  energy without entropy =     -941.69825918  energy(sigma->0) =     -941.69825918


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




----------------------------------------- Iteration   24(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.04: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) : 0.9675568E-07  (-0.3050136E-05)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8840129 magnetization 

 Broyden mixing:
  rms(total) = 0.53591E-03    rms(broyden)= 0.53521E-03
  rms(prec ) = 0.57285E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4665
  2.4946  1.0416  1.0416  1.3774  1.3774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.59330485
  -Hartree energ DENC   =    -17321.91782289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95336908
  PAW double counting   =    101782.24326999  -101778.78154028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67063060
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69825908 eV

  energy without entropy =     -941.69825908  energy(sigma->0) =     -941.69825908


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




----------------------------------------- Iteration   24(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.95: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  5235
 total energy-change (2. order) :-0.5640904E-06  (-0.1307102E-05)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8840422 magnetization 

 Broyden mixing:
  rms(total) = 0.47163E-03    rms(broyden)= 0.47143E-03
  rms(prec ) = 0.50542E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4396
  2.5926  2.0480  0.9804  0.9804  1.0181  1.0181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.59330485
  -Hartree energ DENC   =    -17321.91523781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95327555
  PAW double counting   =    101782.22085733  -101778.75871461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67353572
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69825965 eV

  energy without entropy =     -941.69825965  energy(sigma->0) =     -941.69825965


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




----------------------------------------- Iteration   24(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3932
 total energy-change (2. order) : 0.2193556E-06  (-0.5088942E-06)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8840422 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.59330485
  -Hartree energ DENC   =    -17321.91674577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95340898
  PAW double counting   =    101782.24020202  -101778.77768974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67253055
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69825943 eV

  energy without entropy =     -941.69825943  energy(sigma->0) =     -941.69825943


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




 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 -71.2492       2 -71.6281       3 -71.5835       4 -71.3755       5 -71.7999
       6 -71.2422       7 -71.2391       8 -71.6186       9 -71.6127      10 -71.4103
      11 -71.7545      12 -71.2561      13 -71.2517      14 -71.5206      15 -71.5931
      16 -71.3760      17 -72.0925      18 -71.2418      19 -71.3347      20 -71.8059
      21 -71.3072      22 -71.2344      23 -71.6458      24 -71.4523      25 -71.3457
      26 -71.7243      27 -71.3171      28 -71.2268      29 -71.7058      30 -71.4341
      31 -71.3357      32 -71.7570      33 -71.3220      34 -71.2365      35 -71.7128
      36 -71.4511      37 -71.4649      38 -71.8134      39 -71.7825      40 -71.6100
      41 -72.0476      42 -71.5191      43 -71.4704      44 -71.7549      45 -71.7465
      46 -71.6156      47 -71.9764      48 -71.5162      49 -71.4692      50 -71.8145
      51 -71.7763      52 -71.5879      53 -72.1161      54 -71.5031      55 -71.4454
      56 -71.8633      57 -71.7130      58 -71.5617      59 -72.1299      60 -71.4877
      61 -71.4414      62 -71.8209      63 -71.6998      64 -71.5579      65 -72.0588
      66 -71.4978      67 -71.4506      68 -71.7753      69 -71.7386      70 -71.5740
      71 -72.0553      72 -71.4931      73 -70.9220      74 -71.4970      75 -71.0914
      76 -71.0806      77 -73.4684      78 -70.9744      79 -44.3460      80 -44.9157
      81 -44.6915      82 -44.4502      83 -45.2623      84 -44.3772      85 -44.3172
      86 -44.7424      87 -44.5261      88 -44.4614      89 -44.9491      90 -44.3796
      91 -44.3191      92 -44.8155      93 -44.5358      94 -44.4470      95 -45.0819
      96 -44.3689      97 -44.8641      98 -44.9100      99 -44.6446     100 -44.7175
     101 -45.0345     102 -44.5679     103 -44.7102     104 -45.0860     105 -44.8080
     106 -44.6152     107 -45.0435     108 -44.7275     109 -86.2839     110 -86.6675
     111 -86.5572     112 -86.3985     113 -86.8829     114 -86.3215     115 -86.2799
     116 -86.6646     117 -86.5636     118 -86.4146     119 -86.8201     120 -86.3320
     121 -86.2870     122 -86.6354     123 -86.5649     124 -86.4133     125 -86.9095
     126 -86.3304     127 -35.8331     128 -36.6531     129 -35.6918     130 -35.6507
     131 -36.4965     132 -35.7209     133 -36.2712
 
 
 
 E-fermi :   2.2574     XC(G=0): -10.0016     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3764      2.00000
      2     -36.2264      2.00000
      3     -36.1965      2.00000
      4     -36.1580      2.00000
      5     -36.1499      2.00000
      6     -36.0892      2.00000
      7     -36.0428      2.00000
      8     -36.0292      2.00000
      9     -35.9724      2.00000
     10     -35.9392      2.00000
     11     -35.9177      2.00000
     12     -35.8699      2.00000
     13     -35.8501      2.00000
     14     -35.8457      2.00000
     15     -35.8178      2.00000
     16     -35.8109      2.00000
     17     -35.7585      2.00000
     18     -35.7320      2.00000
     19     -35.6872      2.00000
     20     -35.6619      2.00000
     21     -35.6526      2.00000
     22     -35.5853      2.00000
     23     -35.5745      2.00000
     24     -35.5709      2.00000
     25     -35.5045      2.00000
     26     -35.5014      2.00000
     27     -35.4936      2.00000
     28     -35.4687      2.00000
     29     -35.4445      2.00000
     30     -35.4416      2.00000
     31     -18.6289      2.00000
     32     -18.5762      2.00000
     33     -18.5455      2.00000
     34     -18.4024      2.00000
     35     -18.3604      2.00000
     36     -18.3007      2.00000
     37     -18.2742      2.00000
     38     -18.2461      2.00000
     39     -18.2360      2.00000
     40     -18.1843      2.00000
     41     -18.1327      2.00000
     42     -18.0831      2.00000
     43     -18.0719      2.00000
     44     -18.0683      2.00000
     45     -18.0126      2.00000
     46     -18.0056      2.00000
     47     -17.9798      2.00000
     48     -17.8980      2.00000
     49     -17.8954      2.00000
     50     -17.6731      2.00000
     51     -17.5676      2.00000
     52     -17.5188      2.00000
     53     -17.5149      2.00000
     54     -17.4728      2.00000
     55     -17.4324      2.00000
     56     -17.4142      2.00000
     57     -17.3930      2.00000
     58     -17.3569      2.00000
     59     -17.3418      2.00000
     60     -17.3199      2.00000
     61     -17.2998      2.00000
     62     -17.2901      2.00000
     63     -17.2840      2.00000
     64     -17.2608      2.00000
     65     -17.2411      2.00000
     66     -17.2306      2.00000
     67     -17.1964      2.00000
     68     -17.1771      2.00000
     69     -17.1715      2.00000
     70     -17.1583      2.00000
     71     -17.1537      2.00000
     72     -17.1442      2.00000
     73     -17.1338      2.00000
     74     -17.1329      2.00000
     75     -17.1110      2.00000
     76     -17.0992      2.00000
     77     -17.0882      2.00000
     78     -17.0760      2.00000
     79     -17.0594      2.00000
     80     -17.0550      2.00000
     81     -17.0507      2.00000
     82     -17.0325      2.00000
     83     -17.0202      2.00000
     84     -17.0065      2.00000
     85     -17.0031      2.00000
     86     -16.9873      2.00000
     87     -16.9821      2.00000
     88     -16.9725      2.00000
     89     -16.9636      2.00000
     90     -16.9604      2.00000
     91     -16.9532      2.00000
     92     -16.9466      2.00000
     93     -16.9413      2.00000
     94     -16.9258      2.00000
     95     -16.9079      2.00000
     96     -16.9009      2.00000
     97     -16.8825      2.00000
     98     -16.8759      2.00000
     99     -16.8703      2.00000
    100     -16.8581      2.00000
    101     -16.8425      2.00000
    102     -16.8413      2.00000
    103     -16.8280      2.00000
    104     -16.8253      2.00000
    105     -16.8163      2.00000
    106     -16.8082      2.00000
    107     -16.7981      2.00000
    108     -16.7862      2.00000
    109     -16.7793      2.00000
    110     -16.7578      2.00000
    111     -16.7493      2.00000
    112     -16.7384      2.00000
    113     -16.7151      2.00000
    114     -16.7125      2.00000
    115     -16.7099      2.00000
    116     -16.7058      2.00000
    117     -16.6914      2.00000
    118     -16.6891      2.00000
    119     -16.6736      2.00000
    120     -16.6615      2.00000
    121     -16.6466      2.00000
    122     -16.6337      2.00000
    123     -16.6099      2.00000
    124     -16.6066      2.00000
    125     -16.6020      2.00000
    126     -16.5880      2.00000
    127     -16.5775      2.00000
    128     -16.5743      2.00000
    129     -16.5550      2.00000
    130     -16.5535      2.00000
    131     -16.5403      2.00000
    132     -16.4979      2.00000
    133     -16.4963      2.00000
    134     -16.4665      2.00000
    135     -16.4310      2.00000
    136     -16.4303      2.00000
    137     -16.4121      2.00000
    138     -16.3639      2.00000
    139     -16.3560      2.00000
    140     -15.7550      2.00000
    141     -15.6894      2.00000
    142     -15.6774      2.00000
    143     -15.6480      2.00000
    144     -15.5621      2.00000
    145     -15.5102      2.00000
    146     -15.4660      2.00000
    147     -15.4629      2.00000
    148     -15.4442      2.00000
    149     -15.4361      2.00000
    150     -15.4053      2.00000
    151     -15.3808      2.00000
    152     -15.3530      2.00000
    153     -15.3475      2.00000
    154     -15.3439      2.00000
    155     -15.3313      2.00000
    156     -15.3274      2.00000
    157     -15.2919      2.00000
    158     -15.2672      2.00000
    159     -15.2638      2.00000
    160     -15.2336      2.00000
    161     -15.2067      2.00000
    162     -15.1930      2.00000
    163     -15.1882      2.00000
    164     -15.1827      2.00000
    165     -15.1809      2.00000
    166     -15.1648      2.00000
    167     -15.1461      2.00000
    168     -15.1350      2.00000
    169     -15.1283      2.00000
    170     -15.1202      2.00000
    171     -15.1019      2.00000
    172     -15.0987      2.00000
    173     -15.0759      2.00000
    174     -15.0702      2.00000
    175     -15.0693      2.00000
    176     -15.0177      2.00000
    177     -15.0037      2.00000
    178     -15.0018      2.00000
    179     -14.9811      2.00000
    180     -14.9734      2.00000
    181     -14.9704      2.00000
    182     -14.9419      2.00000
    183     -14.9384      2.00000
    184     -14.9337      2.00000
    185     -14.9298      2.00000
    186     -14.9035      2.00000
    187     -14.8768      2.00000
    188     -14.8712      2.00000
    189     -14.8420      2.00000
    190     -14.8388      2.00000
    191     -14.8370      2.00000
    192     -14.7749      2.00000
    193     -14.7706      2.00000
    194     -14.7561      2.00000
    195     -14.6596      2.00000
    196     -14.6349      2.00000
    197     -14.5379      2.00000
    198     -14.4699      2.00000
    199      -6.2346      2.00000
    200      -5.4916      2.00000
    201      -5.2190      2.00000
    202      -5.1763      2.00000
    203      -5.1721      2.00000
    204      -5.1066      2.00000
    205      -5.0112      2.00000
    206      -4.9910      2.00000
    207      -4.9554      2.00000
    208      -4.9103      2.00000
    209      -4.9011      2.00000
    210      -4.8258      2.00000
    211      -4.7720      2.00000
    212      -4.7590      2.00000
    213      -4.6789      2.00000
    214      -4.6719      2.00000
    215      -4.6563      2.00000
    216      -4.6030      2.00000
    217      -4.6013      2.00000
    218      -3.3699      2.00000
    219      -3.3195      2.00000
    220      -3.2976      2.00000
    221      -3.2195      2.00000
    222      -3.1538      2.00000
    223      -3.0996      2.00000
    224      -3.0826      2.00000
    225      -3.0606      2.00000
    226      -3.0536      2.00000
    227      -2.9791      2.00000
    228      -2.9658      2.00000
    229      -2.9619      2.00000
    230      -2.9301      2.00000
    231      -2.9168      2.00000
    232      -2.9044      2.00000
    233      -2.8726      2.00000
    234      -2.8576      2.00000
    235      -2.8535      2.00000
    236      -2.8323      2.00000
    237      -2.8164      2.00000
    238      -2.7982      2.00000
    239      -2.7853      2.00000
    240      -2.7738      2.00000
    241      -2.7643      2.00000
    242      -2.7482      2.00000
    243      -2.7290      2.00000
    244      -2.7095      2.00000
    245      -2.6764      2.00000
    246      -2.6611      2.00000
    247      -2.6423      2.00000
    248      -2.6392      2.00000
    249      -2.6282      2.00000
    250      -2.6133      2.00000
    251      -2.6019      2.00000
    252      -2.5901      2.00000
    253      -2.5498      2.00000
    254      -2.5315      2.00000
    255      -2.5195      2.00000
    256      -2.5117      2.00000
    257      -2.4963      2.00000
    258      -2.4800      2.00000
    259      -2.4612      2.00000
    260      -2.4543      2.00000
    261      -2.3961      2.00000
    262      -2.3824      2.00000
    263      -2.3802      2.00000
    264      -2.3577      2.00000
    265      -2.3531      2.00000
    266      -2.3357      2.00000
    267      -2.3081      2.00000
    268      -2.2957      2.00000
    269      -2.2886      2.00000
    270      -2.2077      2.00000
    271      -2.2035      2.00000
    272      -2.1984      2.00000
    273      -2.1785      2.00000
    274      -2.1745      2.00000
    275      -2.1697      2.00000
    276      -1.9477      2.00000
    277      -1.6413      2.00000
    278      -1.3341      2.00000
    279      -1.2821      2.00000
    280      -1.2491      2.00000
    281      -1.0763      2.00000
    282      -1.0670      2.00000
    283      -1.0137      2.00000
    284      -0.9676      2.00000
    285      -0.9205      2.00000
    286      -0.9131      2.00000
    287      -0.8818      2.00000
    288      -0.8660      2.00000
    289      -0.8499      2.00000
    290      -0.8260      2.00000
    291      -0.7582      2.00000
    292      -0.7525      2.00000
    293      -0.7176      2.00000
    294      -0.7128      2.00000
    295      -0.6818      2.00000
    296      -0.6530      2.00000
    297      -0.6407      2.00000
    298      -0.6253      2.00000
    299      -0.6080      2.00000
    300      -0.5893      2.00000
    301      -0.5750      2.00000
    302      -0.5636      2.00000
    303      -0.5539      2.00000
    304      -0.5366      2.00000
    305      -0.5183      2.00000
    306      -0.4977      2.00000
    307      -0.4520      2.00000
    308      -0.4364      2.00000
    309      -0.4136      2.00000
    310      -0.4093      2.00000
    311      -0.4038      2.00000
    312      -0.3915      2.00000
    313      -0.3855      2.00000
    314      -0.3779      2.00000
    315      -0.3707      2.00000
    316      -0.3551      2.00000
    317      -0.3179      2.00000
    318      -0.3099      2.00000
    319      -0.2940      2.00000
    320      -0.2845      2.00000
    321      -0.2660      2.00000
    322      -0.2587      2.00000
    323      -0.2327      2.00000
    324      -0.2286      2.00000
    325      -0.1923      2.00000
    326      -0.1840      2.00000
    327      -0.1346      2.00000
    328      -0.1297      2.00000
    329      -0.1201      2.00000
    330      -0.1133      2.00000
    331      -0.1022      2.00000
    332      -0.0973      2.00000
    333      -0.0771      2.00000
    334      -0.0665      2.00000
    335      -0.0363      2.00000
    336      -0.0079      2.00000
    337      -0.0008      2.00000
    338       0.0188      2.00000
    339       0.0631      2.00000
    340       0.0741      2.00000
    341       0.0960      2.00000
    342       0.1456      2.00000
    343       0.1518      2.00000
    344       0.1582      2.00000
    345       0.1749      2.00000
    346       0.2077      2.00000
    347       0.2207      2.00000
    348       0.2265      2.00000
    349       0.2604      2.00000
    350       0.2655      2.00000
    351       0.2702      2.00000
    352       0.2752      2.00000
    353       0.2832      2.00000
    354       0.3079      2.00000
    355       0.3608      2.00000
    356       0.3670      2.00000
    357       0.3770      2.00000
    358       0.3897      2.00000
    359       0.4000      2.00000
    360       0.4309      2.00000
    361       0.4376      2.00000
    362       0.4437      2.00000
    363       0.5071      2.00000
    364       0.5109      2.00000
    365       0.5567      2.00000
    366       0.6343      2.00000
    367       0.6370      2.00000
    368       0.7384      2.00000
    369       0.7670      2.00000
    370       0.7943      2.00000
    371       0.8773      2.00000
    372       0.8994      2.00000
    373       0.9213      2.00000
    374       0.9790      2.00000
    375       0.9937      2.00000
    376       1.0043      2.00000
    377       1.0227      2.00000
    378       1.0314      2.00000
    379       1.0607      2.00000
    380       1.0633      2.00000
    381       1.0896      2.00000
    382       1.1063      2.00000
    383       1.1313      2.00000
    384       1.1540      2.00000
    385       1.1655      2.00000
    386       1.1721      2.00000
    387       1.1912      2.00000
    388       1.1989      2.00000
    389       1.2102      2.00000
    390       1.2300      2.00000
    391       1.2524      2.00000
    392       1.2745      2.00000
    393       1.2829      2.00000
    394       1.2975      2.00000
    395       1.3082      2.00000
    396       1.3147      2.00000
    397       1.3361      2.00000
    398       1.3594      2.00000
    399       1.3979      2.00000
    400       1.4157      2.00000
    401       1.4265      2.00000
    402       1.4418      2.00000
    403       1.4480      2.00000
    404       1.4672      2.00000
    405       1.4721      2.00000
    406       1.4755      2.00000
    407       1.4973      2.00000
    408       1.5114      2.00000
    409       1.5220      2.00000
    410       1.5587      2.00000
    411       1.5667      2.00000
    412       1.5745      2.00000
    413       1.6006      2.00000
    414       1.6102      2.00000
    415       1.6275      2.00000
    416       1.6400      2.00000
    417       1.6581      2.00000
    418       1.6871      2.00000
    419       1.7041      2.00000
    420       1.7251      2.00000
    421       1.7294      2.00000
    422       1.7598      2.00000
    423       1.7648      2.00000
    424       1.8216      2.00000
    425       1.8280      2.00000
    426       1.8470      2.00000
    427       1.8995      2.00000
    428       1.9004      2.00000
    429       1.9237      2.00000
    430       1.9758      2.00000
    431       1.9814      2.00000
    432       1.9951      2.00000
    433       7.0218      0.00000
    434       7.6779      0.00000
    435       7.7327      0.00000
    436       8.1163      0.00000
    437       8.1599      0.00000
    438       8.2579      0.00000
    439       8.3611      0.00000
    440       8.4190      0.00000
    441       8.4394      0.00000
    442       8.4881      0.00000
    443       8.5144      0.00000
    444       8.5375      0.00000
    445       8.5690      0.00000
    446       8.5900      0.00000
    447       8.6084      0.00000
    448       8.6367      0.00000
    449       8.7004      0.00000
    450       8.7049      0.00000
    451       8.7357      0.00000
    452       8.7521      0.00000
    453       8.7699      0.00000
    454       8.8003      0.00000
    455       8.8369      0.00000
    456       8.8511      0.00000
    457       8.8801      0.00000
    458       8.8913      0.00000
    459       8.9170      0.00000
    460       8.9288      0.00000
    461       8.9334      0.00000
    462       8.9378      0.00000
    463       8.9636      0.00000
    464       8.9722      0.00000
    465       8.9877      0.00000
    466       8.9956      0.00000
    467       9.0311      0.00000
    468       9.0515      0.00000
    469       9.0751      0.00000
    470       9.1061      0.00000
    471       9.1337      0.00000
    472       9.1797      0.00000
    473       9.1904      0.00000
    474       9.2109      0.00000
    475       9.2178      0.00000
    476       9.2310      0.00000
    477       9.2338      0.00000
    478       9.2616      0.00000
    479       9.2692      0.00000
    480       9.2916      0.00000
    481       9.2976      0.00000
    482       9.3017      0.00000
    483       9.3130      0.00000
    484       9.3266      0.00000
    485       9.3552      0.00000
    486       9.3834      0.00000
    487       9.3911      0.00000
    488       9.4145      0.00000
    489       9.4331      0.00000
    490       9.4432      0.00000
    491       9.4624      0.00000
    492       9.4675      0.00000
    493       9.4801      0.00000
    494       9.4855      0.00000
    495       9.5048      0.00000
    496       9.5174      0.00000
    497       9.5261      0.00000
    498       9.5531      0.00000
    499       9.5615      0.00000
    500       9.5902      0.00000
    501       9.6099      0.00000
    502       9.6173      0.00000
    503       9.6262      0.00000
    504       9.6405      0.00000
    505       9.6527      0.00000
    506       9.6652      0.00000
    507       9.6779      0.00000
    508       9.6810      0.00000
    509       9.6872      0.00000
    510       9.7148      0.00000
    511       9.7235      0.00000
    512       9.7336      0.00000
    513       9.7595      0.00000
    514       9.7631      0.00000
    515       9.7809      0.00000
    516       9.7972      0.00000
    517       9.8060      0.00000
    518       9.8104      0.00000
    519       9.8274      0.00000
    520       9.8454      0.00000
    521       9.8533      0.00000
    522       9.8720      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3764      2.00000
      2     -36.2264      2.00000
      3     -36.1965      2.00000
      4     -36.1580      2.00000
      5     -36.1499      2.00000
      6     -36.0892      2.00000
      7     -36.0428      2.00000
      8     -36.0292      2.00000
      9     -35.9724      2.00000
     10     -35.9393      2.00000
     11     -35.9177      2.00000
     12     -35.8699      2.00000
     13     -35.8501      2.00000
     14     -35.8457      2.00000
     15     -35.8178      2.00000
     16     -35.8109      2.00000
     17     -35.7585      2.00000
     18     -35.7320      2.00000
     19     -35.6872      2.00000
     20     -35.6619      2.00000
     21     -35.6526      2.00000
     22     -35.5853      2.00000
     23     -35.5745      2.00000
     24     -35.5709      2.00000
     25     -35.5045      2.00000
     26     -35.5014      2.00000
     27     -35.4936      2.00000
     28     -35.4687      2.00000
     29     -35.4445      2.00000
     30     -35.4416      2.00000
     31     -18.6598      2.00000
     32     -18.6006      2.00000
     33     -18.5038      2.00000
     34     -18.4290      2.00000
     35     -18.3476      2.00000
     36     -18.3280      2.00000
     37     -18.2671      2.00000
     38     -18.2454      2.00000
     39     -18.2047      2.00000
     40     -18.1576      2.00000
     41     -18.1164      2.00000
     42     -18.0860      2.00000
     43     -18.0815      2.00000
     44     -18.0517      2.00000
     45     -18.0260      2.00000
     46     -18.0089      2.00000
     47     -17.9759      2.00000
     48     -17.9200      2.00000
     49     -17.8657      2.00000
     50     -17.6316      2.00000
     51     -17.6000      2.00000
     52     -17.5073      2.00000
     53     -17.4929      2.00000
     54     -17.4674      2.00000
     55     -17.4493      2.00000
     56     -17.4332      2.00000
     57     -17.3835      2.00000
     58     -17.3612      2.00000
     59     -17.3325      2.00000
     60     -17.3167      2.00000
     61     -17.3060      2.00000
     62     -17.2795      2.00000
     63     -17.2678      2.00000
     64     -17.2562      2.00000
     65     -17.2310      2.00000
     66     -17.2223      2.00000
     67     -17.2043      2.00000
     68     -17.2037      2.00000
     69     -17.1798      2.00000
     70     -17.1639      2.00000
     71     -17.1547      2.00000
     72     -17.1437      2.00000
     73     -17.1361      2.00000
     74     -17.1299      2.00000
     75     -17.1165      2.00000
     76     -17.1104      2.00000
     77     -17.1016      2.00000
     78     -17.0771      2.00000
     79     -17.0677      2.00000
     80     -17.0596      2.00000
     81     -17.0556      2.00000
     82     -17.0321      2.00000
     83     -17.0266      2.00000
     84     -17.0194      2.00000
     85     -17.0043      2.00000
     86     -16.9899      2.00000
     87     -16.9825      2.00000
     88     -16.9777      2.00000
     89     -16.9681      2.00000
     90     -16.9624      2.00000
     91     -16.9522      2.00000
     92     -16.9423      2.00000
     93     -16.9377      2.00000
     94     -16.9271      2.00000
     95     -16.9122      2.00000
     96     -16.9003      2.00000
     97     -16.8893      2.00000
     98     -16.8773      2.00000
     99     -16.8594      2.00000
    100     -16.8453      2.00000
    101     -16.8421      2.00000
    102     -16.8367      2.00000
    103     -16.8333      2.00000
    104     -16.8228      2.00000
    105     -16.8204      2.00000
    106     -16.8085      2.00000
    107     -16.7972      2.00000
    108     -16.7760      2.00000
    109     -16.7695      2.00000
    110     -16.7642      2.00000
    111     -16.7502      2.00000
    112     -16.7405      2.00000
    113     -16.7325      2.00000
    114     -16.7234      2.00000
    115     -16.7163      2.00000
    116     -16.7128      2.00000
    117     -16.7029      2.00000
    118     -16.6807      2.00000
    119     -16.6667      2.00000
    120     -16.6543      2.00000
    121     -16.6318      2.00000
    122     -16.6268      2.00000
    123     -16.6096      2.00000
    124     -16.6043      2.00000
    125     -16.6007      2.00000
    126     -16.5867      2.00000
    127     -16.5841      2.00000
    128     -16.5716      2.00000
    129     -16.5591      2.00000
    130     -16.5510      2.00000
    131     -16.5384      2.00000
    132     -16.5117      2.00000
    133     -16.4858      2.00000
    134     -16.4706      2.00000
    135     -16.4435      2.00000
    136     -16.4155      2.00000
    137     -16.3976      2.00000
    138     -16.3776      2.00000
    139     -16.3583      2.00000
    140     -15.7493      2.00000
    141     -15.7032      2.00000
    142     -15.6814      2.00000
    143     -15.6072      2.00000
    144     -15.5514      2.00000
    145     -15.5120      2.00000
    146     -15.4933      2.00000
    147     -15.4802      2.00000
    148     -15.4438      2.00000
    149     -15.4152      2.00000
    150     -15.4082      2.00000
    151     -15.3834      2.00000
    152     -15.3742      2.00000
    153     -15.3593      2.00000
    154     -15.3383      2.00000
    155     -15.3241      2.00000
    156     -15.3115      2.00000
    157     -15.2906      2.00000
    158     -15.2687      2.00000
    159     -15.2562      2.00000
    160     -15.2336      2.00000
    161     -15.2215      2.00000
    162     -15.2103      2.00000
    163     -15.1985      2.00000
    164     -15.1901      2.00000
    165     -15.1796      2.00000
    166     -15.1549      2.00000
    167     -15.1524      2.00000
    168     -15.1452      2.00000
    169     -15.1283      2.00000
    170     -15.1198      2.00000
    171     -15.0950      2.00000
    172     -15.0803      2.00000
    173     -15.0685      2.00000
    174     -15.0627      2.00000
    175     -15.0582      2.00000
    176     -15.0497      2.00000
    177     -15.0241      2.00000
    178     -15.0132      2.00000
    179     -15.0058      2.00000
    180     -14.9790      2.00000
    181     -14.9624      2.00000
    182     -14.9540      2.00000
    183     -14.9385      2.00000
    184     -14.9255      2.00000
    185     -14.9013      2.00000
    186     -14.8968      2.00000
    187     -14.8770      2.00000
    188     -14.8645      2.00000
    189     -14.8438      2.00000
    190     -14.8380      2.00000
    191     -14.8041      2.00000
    192     -14.7841      2.00000
    193     -14.7681      2.00000
    194     -14.7463      2.00000
    195     -14.6455      2.00000
    196     -14.6247      2.00000
    197     -14.5269      2.00000
    198     -14.4742      2.00000
    199      -6.2441      2.00000
    200      -5.3815      2.00000
    201      -5.2827      2.00000
    202      -5.1977      2.00000
    203      -5.1237      2.00000
    204      -5.0510      2.00000
    205      -5.0253      2.00000
    206      -4.9943      2.00000
    207      -4.9515      2.00000
    208      -4.9182      2.00000
    209      -4.9044      2.00000
    210      -4.8212      2.00000
    211      -4.8020      2.00000
    212      -4.7771      2.00000
    213      -4.7138      2.00000
    214      -4.6852      2.00000
    215      -4.6672      2.00000
    216      -4.6138      2.00000
    217      -4.5466      2.00000
    218      -3.5813      2.00000
    219      -3.4264      2.00000
    220      -3.3428      2.00000
    221      -3.2624      2.00000
    222      -3.1567      2.00000
    223      -3.1422      2.00000
    224      -3.1212      2.00000
    225      -3.1071      2.00000
    226      -3.0761      2.00000
    227      -3.0318      2.00000
    228      -3.0080      2.00000
    229      -2.9774      2.00000
    230      -2.9741      2.00000
    231      -2.9510      2.00000
    232      -2.9238      2.00000
    233      -2.9087      2.00000
    234      -2.8751      2.00000
    235      -2.8434      2.00000
    236      -2.8358      2.00000
    237      -2.8118      2.00000
    238      -2.7958      2.00000
    239      -2.7666      2.00000
    240      -2.7589      2.00000
    241      -2.7479      2.00000
    242      -2.7406      2.00000
    243      -2.7186      2.00000
    244      -2.7058      2.00000
    245      -2.6809      2.00000
    246      -2.6723      2.00000
    247      -2.6495      2.00000
    248      -2.6219      2.00000
    249      -2.6083      2.00000
    250      -2.6029      2.00000
    251      -2.5827      2.00000
    252      -2.5624      2.00000
    253      -2.5428      2.00000
    254      -2.5290      2.00000
    255      -2.5146      2.00000
    256      -2.5127      2.00000
    257      -2.4959      2.00000
    258      -2.4501      2.00000
    259      -2.4463      2.00000
    260      -2.4032      2.00000
    261      -2.3906      2.00000
    262      -2.3827      2.00000
    263      -2.3638      2.00000
    264      -2.3355      2.00000
    265      -2.3253      2.00000
    266      -2.2895      2.00000
    267      -2.2669      2.00000
    268      -2.2403      2.00000
    269      -2.2263      2.00000
    270      -2.2210      2.00000
    271      -2.1798      2.00000
    272      -2.1465      2.00000
    273      -2.1264      2.00000
    274      -2.0978      2.00000
    275      -2.0651      2.00000
    276      -1.9478      2.00000
    277      -1.6351      2.00000
    278      -1.3311      2.00000
    279      -1.1988      2.00000
    280      -1.0788      2.00000
    281      -1.0768      2.00000
    282      -1.0124      2.00000
    283      -0.9758      2.00000
    284      -0.9523      2.00000
    285      -0.9221      2.00000
    286      -0.8681      2.00000
    287      -0.8253      2.00000
    288      -0.8133      2.00000
    289      -0.8098      2.00000
    290      -0.7739      2.00000
    291      -0.7699      2.00000
    292      -0.7416      2.00000
    293      -0.7176      2.00000
    294      -0.7132      2.00000
    295      -0.6763      2.00000
    296      -0.6669      2.00000
    297      -0.6581      2.00000
    298      -0.6346      2.00000
    299      -0.6168      2.00000
    300      -0.6040      2.00000
    301      -0.5909      2.00000
    302      -0.5721      2.00000
    303      -0.5533      2.00000
    304      -0.5322      2.00000
    305      -0.5157      2.00000
    306      -0.4881      2.00000
    307      -0.4807      2.00000
    308      -0.4545      2.00000
    309      -0.4465      2.00000
    310      -0.4247      2.00000
    311      -0.3934      2.00000
    312      -0.3933      2.00000
    313      -0.3698      2.00000
    314      -0.3662      2.00000
    315      -0.3554      2.00000
    316      -0.3275      2.00000
    317      -0.3187      2.00000
    318      -0.3133      2.00000
    319      -0.3029      2.00000
    320      -0.2935      2.00000
    321      -0.2634      2.00000
    322      -0.2411      2.00000
    323      -0.2358      2.00000
    324      -0.2277      2.00000
    325      -0.2178      2.00000
    326      -0.2061      2.00000
    327      -0.1803      2.00000
    328      -0.1599      2.00000
    329      -0.1546      2.00000
    330      -0.1326      2.00000
    331      -0.1264      2.00000
    332      -0.1096      2.00000
    333      -0.0758      2.00000
    334      -0.0619      2.00000
    335      -0.0520      2.00000
    336      -0.0157      2.00000
    337       0.0011      2.00000
    338       0.0090      2.00000
    339       0.0343      2.00000
    340       0.0395      2.00000
    341       0.0535      2.00000
    342       0.0813      2.00000
    343       0.0899      2.00000
    344       0.1147      2.00000
    345       0.1511      2.00000
    346       0.1583      2.00000
    347       0.1953      2.00000
    348       0.2080      2.00000
    349       0.2156      2.00000
    350       0.2314      2.00000
    351       0.2476      2.00000
    352       0.2764      2.00000
    353       0.2929      2.00000
    354       0.3227      2.00000
    355       0.3283      2.00000
    356       0.3706      2.00000
    357       0.4053      2.00000
    358       0.4138      2.00000
    359       0.4465      2.00000
    360       0.4621      2.00000
    361       0.4769      2.00000
    362       0.5154      2.00000
    363       0.5364      2.00000
    364       0.5689      2.00000
    365       0.6242      2.00000
    366       0.6711      2.00000
    367       0.6908      2.00000
    368       0.7060      2.00000
    369       0.7103      2.00000
    370       0.7436      2.00000
    371       0.8241      2.00000
    372       0.8849      2.00000
    373       0.9158      2.00000
    374       0.9515      2.00000
    375       0.9793      2.00000
    376       0.9867      2.00000
    377       1.0453      2.00000
    378       1.0622      2.00000
    379       1.0726      2.00000
    380       1.0879      2.00000
    381       1.1077      2.00000
    382       1.1207      2.00000
    383       1.1331      2.00000
    384       1.1662      2.00000
    385       1.1959      2.00000
    386       1.2110      2.00000
    387       1.2196      2.00000
    388       1.2377      2.00000
    389       1.2454      2.00000
    390       1.2610      2.00000
    391       1.2689      2.00000
    392       1.2805      2.00000
    393       1.2954      2.00000
    394       1.3146      2.00000
    395       1.3217      2.00000
    396       1.3283      2.00000
    397       1.3496      2.00000
    398       1.3689      2.00000
    399       1.3941      2.00000
    400       1.4027      2.00000
    401       1.4065      2.00000
    402       1.4239      2.00000
    403       1.4436      2.00000
    404       1.4520      2.00000
    405       1.4600      2.00000
    406       1.4626      2.00000
    407       1.4851      2.00000
    408       1.4993      2.00000
    409       1.5083      2.00000
    410       1.5145      2.00000
    411       1.5580      2.00000
    412       1.5602      2.00000
    413       1.5835      2.00000
    414       1.5873      2.00000
    415       1.6012      2.00000
    416       1.6142      2.00000
    417       1.6258      2.00000
    418       1.6462      2.00000
    419       1.6775      2.00000
    420       1.7100      2.00000
    421       1.7214      2.00000
    422       1.7401      2.00000
    423       1.7478      2.00000
    424       1.7616      2.00000
    425       1.7707      2.00000
    426       1.7985      2.00000
    427       1.8285      2.00000
    428       1.8807      2.00000
    429       1.9225      2.00000
    430       1.9357      2.00000
    431       1.9929      2.00000
    432       2.0295      2.00000
    433       7.6035      0.00000
    434       7.9554      0.00000
    435       8.0515      0.00000
    436       8.1041      0.00000
    437       8.1829      0.00000
    438       8.2101      0.00000
    439       8.2874      0.00000
    440       8.3926      0.00000
    441       8.4004      0.00000
    442       8.4511      0.00000
    443       8.4771      0.00000
    444       8.5027      0.00000
    445       8.5494      0.00000
    446       8.6027      0.00000
    447       8.6076      0.00000
    448       8.6430      0.00000
    449       8.6526      0.00000
    450       8.6734      0.00000
    451       8.6962      0.00000
    452       8.7497      0.00000
    453       8.7725      0.00000
    454       8.8043      0.00000
    455       8.8082      0.00000
    456       8.8196      0.00000
    457       8.8478      0.00000
    458       8.8688      0.00000
    459       8.8896      0.00000
    460       8.9132      0.00000
    461       8.9221      0.00000
    462       8.9686      0.00000
    463       8.9877      0.00000
    464       8.9983      0.00000
    465       9.0181      0.00000
    466       9.0528      0.00000
    467       9.0790      0.00000
    468       9.0898      0.00000
    469       9.1110      0.00000
    470       9.1223      0.00000
    471       9.1505      0.00000
    472       9.1555      0.00000
    473       9.1633      0.00000
    474       9.1720      0.00000
    475       9.2026      0.00000
    476       9.2134      0.00000
    477       9.2425      0.00000
    478       9.2511      0.00000
    479       9.2604      0.00000
    480       9.2829      0.00000
    481       9.2887      0.00000
    482       9.2943      0.00000
    483       9.3058      0.00000
    484       9.3280      0.00000
    485       9.3478      0.00000
    486       9.3586      0.00000
    487       9.3667      0.00000
    488       9.3837      0.00000
    489       9.3940      0.00000
    490       9.4099      0.00000
    491       9.4296      0.00000
    492       9.4383      0.00000
    493       9.4508      0.00000
    494       9.4691      0.00000
    495       9.4974      0.00000
    496       9.5042      0.00000
    497       9.5218      0.00000
    498       9.5380      0.00000
    499       9.5405      0.00000
    500       9.5665      0.00000
    501       9.5771      0.00000
    502       9.5838      0.00000
    503       9.5939      0.00000
    504       9.5975      0.00000
    505       9.6190      0.00000
    506       9.6312      0.00000
    507       9.6486      0.00000
    508       9.6585      0.00000
    509       9.6721      0.00000
    510       9.6769      0.00000
    511       9.6880      0.00000
    512       9.7036      0.00000
    513       9.7095      0.00000
    514       9.7318      0.00000
    515       9.7546      0.00000
    516       9.7618      0.00000
    517       9.7931      0.00000
    518       9.8093      0.00000
    519       9.8228      0.00000
    520       9.8326      0.00000
    521       9.8515      0.00000
    522       9.8692      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3764      2.00000
      2     -36.2264      2.00000
      3     -36.1965      2.00000
      4     -36.1580      2.00000
      5     -36.1499      2.00000
      6     -36.0892      2.00000
      7     -36.0428      2.00000
      8     -36.0292      2.00000
      9     -35.9724      2.00000
     10     -35.9392      2.00000
     11     -35.9177      2.00000
     12     -35.8699      2.00000
     13     -35.8501      2.00000
     14     -35.8457      2.00000
     15     -35.8178      2.00000
     16     -35.8109      2.00000
     17     -35.7585      2.00000
     18     -35.7320      2.00000
     19     -35.6872      2.00000
     20     -35.6619      2.00000
     21     -35.6526      2.00000
     22     -35.5853      2.00000
     23     -35.5745      2.00000
     24     -35.5709      2.00000
     25     -35.5045      2.00000
     26     -35.5014      2.00000
     27     -35.4936      2.00000
     28     -35.4687      2.00000
     29     -35.4445      2.00000
     30     -35.4416      2.00000
     31     -18.6643      2.00000
     32     -18.5592      2.00000
     33     -18.5422      2.00000
     34     -18.4173      2.00000
     35     -18.3696      2.00000
     36     -18.3239      2.00000
     37     -18.2583      2.00000
     38     -18.2528      2.00000
     39     -18.2019      2.00000
     40     -18.1614      2.00000
     41     -18.1217      2.00000
     42     -18.0862      2.00000
     43     -18.0754      2.00000
     44     -18.0527      2.00000
     45     -18.0263      2.00000
     46     -18.0045      2.00000
     47     -17.9767      2.00000
     48     -17.9269      2.00000
     49     -17.8649      2.00000
     50     -17.6107      2.00000
     51     -17.5808      2.00000
     52     -17.5236      2.00000
     53     -17.5038      2.00000
     54     -17.4471      2.00000
     55     -17.4281      2.00000
     56     -17.4115      2.00000
     57     -17.4098      2.00000
     58     -17.3605      2.00000
     59     -17.3584      2.00000
     60     -17.3288      2.00000
     61     -17.3160      2.00000
     62     -17.2937      2.00000
     63     -17.2651      2.00000
     64     -17.2495      2.00000
     65     -17.2335      2.00000
     66     -17.2172      2.00000
     67     -17.2070      2.00000
     68     -17.2046      2.00000
     69     -17.1966      2.00000
     70     -17.1642      2.00000
     71     -17.1418      2.00000
     72     -17.1402      2.00000
     73     -17.1364      2.00000
     74     -17.1198      2.00000
     75     -17.1143      2.00000
     76     -17.1065      2.00000
     77     -17.0911      2.00000
     78     -17.0832      2.00000
     79     -17.0726      2.00000
     80     -17.0660      2.00000
     81     -17.0424      2.00000
     82     -17.0375      2.00000
     83     -17.0292      2.00000
     84     -17.0178      2.00000
     85     -17.0023      2.00000
     86     -17.0008      2.00000
     87     -16.9901      2.00000
     88     -16.9795      2.00000
     89     -16.9668      2.00000
     90     -16.9618      2.00000
     91     -16.9479      2.00000
     92     -16.9438      2.00000
     93     -16.9350      2.00000
     94     -16.9247      2.00000
     95     -16.9110      2.00000
     96     -16.8941      2.00000
     97     -16.8901      2.00000
     98     -16.8847      2.00000
     99     -16.8720      2.00000
    100     -16.8520      2.00000
    101     -16.8405      2.00000
    102     -16.8349      2.00000
    103     -16.8344      2.00000
    104     -16.8242      2.00000
    105     -16.8154      2.00000
    106     -16.8070      2.00000
    107     -16.7974      2.00000
    108     -16.7709      2.00000
    109     -16.7671      2.00000
    110     -16.7530      2.00000
    111     -16.7473      2.00000
    112     -16.7419      2.00000
    113     -16.7309      2.00000
    114     -16.7195      2.00000
    115     -16.7124      2.00000
    116     -16.7074      2.00000
    117     -16.7031      2.00000
    118     -16.6939      2.00000
    119     -16.6745      2.00000
    120     -16.6517      2.00000
    121     -16.6383      2.00000
    122     -16.6258      2.00000
    123     -16.6145      2.00000
    124     -16.6026      2.00000
    125     -16.5955      2.00000
    126     -16.5905      2.00000
    127     -16.5835      2.00000
    128     -16.5667      2.00000
    129     -16.5547      2.00000
    130     -16.5523      2.00000
    131     -16.5366      2.00000
    132     -16.5114      2.00000
    133     -16.4899      2.00000
    134     -16.4675      2.00000
    135     -16.4418      2.00000
    136     -16.4100      2.00000
    137     -16.3991      2.00000
    138     -16.3838      2.00000
    139     -16.3539      2.00000
    140     -15.7349      2.00000
    141     -15.6886      2.00000
    142     -15.6763      2.00000
    143     -15.6207      2.00000
    144     -15.5581      2.00000
    145     -15.5063      2.00000
    146     -15.4957      2.00000
    147     -15.4879      2.00000
    148     -15.4428      2.00000
    149     -15.4306      2.00000
    150     -15.4257      2.00000
    151     -15.3864      2.00000
    152     -15.3622      2.00000
    153     -15.3538      2.00000
    154     -15.3462      2.00000
    155     -15.3326      2.00000
    156     -15.3094      2.00000
    157     -15.2870      2.00000
    158     -15.2744      2.00000
    159     -15.2583      2.00000
    160     -15.2254      2.00000
    161     -15.2133      2.00000
    162     -15.2089      2.00000
    163     -15.1942      2.00000
    164     -15.1867      2.00000
    165     -15.1853      2.00000
    166     -15.1622      2.00000
    167     -15.1520      2.00000
    168     -15.1443      2.00000
    169     -15.1222      2.00000
    170     -15.1149      2.00000
    171     -15.1031      2.00000
    172     -15.0843      2.00000
    173     -15.0623      2.00000
    174     -15.0619      2.00000
    175     -15.0561      2.00000
    176     -15.0548      2.00000
    177     -15.0164      2.00000
    178     -15.0135      2.00000
    179     -15.0051      2.00000
    180     -14.9768      2.00000
    181     -14.9640      2.00000
    182     -14.9506      2.00000
    183     -14.9409      2.00000
    184     -14.9205      2.00000
    185     -14.9031      2.00000
    186     -14.9008      2.00000
    187     -14.8799      2.00000
    188     -14.8608      2.00000
    189     -14.8470      2.00000
    190     -14.8397      2.00000
    191     -14.8029      2.00000
    192     -14.7810      2.00000
    193     -14.7711      2.00000
    194     -14.7445      2.00000
    195     -14.6458      2.00000
    196     -14.6251      2.00000
    197     -14.5271      2.00000
    198     -14.4742      2.00000
    199      -6.2416      2.00000
    200      -5.3725      2.00000
    201      -5.2789      2.00000
    202      -5.2209      2.00000
    203      -5.1262      2.00000
    204      -5.0480      2.00000
    205      -5.0147      2.00000
    206      -4.9927      2.00000
    207      -4.9491      2.00000
    208      -4.9223      2.00000
    209      -4.9071      2.00000
    210      -4.8159      2.00000
    211      -4.8020      2.00000
    212      -4.7764      2.00000
    213      -4.7076      2.00000
    214      -4.6877      2.00000
    215      -4.6692      2.00000
    216      -4.6167      2.00000
    217      -4.5481      2.00000
    218      -3.5649      2.00000
    219      -3.3971      2.00000
    220      -3.2892      2.00000
    221      -3.2746      2.00000
    222      -3.1726      2.00000
    223      -3.1493      2.00000
    224      -3.1436      2.00000
    225      -3.1178      2.00000
    226      -3.0763      2.00000
    227      -3.0376      2.00000
    228      -3.0123      2.00000
    229      -2.9770      2.00000
    230      -2.9689      2.00000
    231      -2.9645      2.00000
    232      -2.9614      2.00000
    233      -2.9198      2.00000
    234      -2.8893      2.00000
    235      -2.8801      2.00000
    236      -2.8287      2.00000
    237      -2.8065      2.00000
    238      -2.7962      2.00000
    239      -2.7684      2.00000
    240      -2.7556      2.00000
    241      -2.7413      2.00000
    242      -2.7221      2.00000
    243      -2.7152      2.00000
    244      -2.7073      2.00000
    245      -2.6882      2.00000
    246      -2.6832      2.00000
    247      -2.6619      2.00000
    248      -2.6397      2.00000
    249      -2.6261      2.00000
    250      -2.5985      2.00000
    251      -2.5813      2.00000
    252      -2.5522      2.00000
    253      -2.5356      2.00000
    254      -2.5315      2.00000
    255      -2.5059      2.00000
    256      -2.4947      2.00000
    257      -2.4847      2.00000
    258      -2.4534      2.00000
    259      -2.4181      2.00000
    260      -2.4087      2.00000
    261      -2.3874      2.00000
    262      -2.3846      2.00000
    263      -2.3661      2.00000
    264      -2.3346      2.00000
    265      -2.2960      2.00000
    266      -2.2915      2.00000
    267      -2.2820      2.00000
    268      -2.2346      2.00000
    269      -2.2242      2.00000
    270      -2.2164      2.00000
    271      -2.1745      2.00000
    272      -2.1459      2.00000
    273      -2.1239      2.00000
    274      -2.1000      2.00000
    275      -2.0653      2.00000
    276      -1.9481      2.00000
    277      -1.6351      2.00000
    278      -1.2663      2.00000
    279      -1.1942      2.00000
    280      -1.1125      2.00000
    281      -1.0850      2.00000
    282      -1.0262      2.00000
    283      -0.9622      2.00000
    284      -0.9496      2.00000
    285      -0.9299      2.00000
    286      -0.8696      2.00000
    287      -0.8483      2.00000
    288      -0.8153      2.00000
    289      -0.8114      2.00000
    290      -0.7870      2.00000
    291      -0.7604      2.00000
    292      -0.7355      2.00000
    293      -0.7239      2.00000
    294      -0.7109      2.00000
    295      -0.6925      2.00000
    296      -0.6822      2.00000
    297      -0.6471      2.00000
    298      -0.6226      2.00000
    299      -0.6176      2.00000
    300      -0.6061      2.00000
    301      -0.5742      2.00000
    302      -0.5720      2.00000
    303      -0.5552      2.00000
    304      -0.5326      2.00000
    305      -0.5280      2.00000
    306      -0.4878      2.00000
    307      -0.4696      2.00000
    308      -0.4646      2.00000
    309      -0.4571      2.00000
    310      -0.4290      2.00000
    311      -0.4073      2.00000
    312      -0.4014      2.00000
    313      -0.3688      2.00000
    314      -0.3641      2.00000
    315      -0.3508      2.00000
    316      -0.3331      2.00000
    317      -0.3207      2.00000
    318      -0.3121      2.00000
    319      -0.2973      2.00000
    320      -0.2786      2.00000
    321      -0.2757      2.00000
    322      -0.2446      2.00000
    323      -0.2401      2.00000
    324      -0.2366      2.00000
    325      -0.2181      2.00000
    326      -0.2053      2.00000
    327      -0.1731      2.00000
    328      -0.1559      2.00000
    329      -0.1379      2.00000
    330      -0.1358      2.00000
    331      -0.1323      2.00000
    332      -0.1188      2.00000
    333      -0.0751      2.00000
    334      -0.0597      2.00000
    335      -0.0373      2.00000
    336      -0.0198      2.00000
    337      -0.0037      2.00000
    338       0.0019      2.00000
    339       0.0268      2.00000
    340       0.0428      2.00000
    341       0.0585      2.00000
    342       0.0748      2.00000
    343       0.0862      2.00000
    344       0.1282      2.00000
    345       0.1567      2.00000
    346       0.1759      2.00000
    347       0.1802      2.00000
    348       0.2058      2.00000
    349       0.2221      2.00000
    350       0.2383      2.00000
    351       0.2540      2.00000
    352       0.2719      2.00000
    353       0.3024      2.00000
    354       0.3230      2.00000
    355       0.3309      2.00000
    356       0.3673      2.00000
    357       0.3928      2.00000
    358       0.4159      2.00000
    359       0.4398      2.00000
    360       0.4641      2.00000
    361       0.4844      2.00000
    362       0.5087      2.00000
    363       0.5331      2.00000
    364       0.5650      2.00000
    365       0.6267      2.00000
    366       0.6751      2.00000
    367       0.6862      2.00000
    368       0.7082      2.00000
    369       0.7119      2.00000
    370       0.7686      2.00000
    371       0.8270      2.00000
    372       0.8669      2.00000
    373       0.9207      2.00000
    374       0.9636      2.00000
    375       0.9858      2.00000
    376       1.0149      2.00000
    377       1.0358      2.00000
    378       1.0554      2.00000
    379       1.0773      2.00000
    380       1.0828      2.00000
    381       1.1124      2.00000
    382       1.1182      2.00000
    383       1.1389      2.00000
    384       1.1634      2.00000
    385       1.1851      2.00000
    386       1.2012      2.00000
    387       1.2172      2.00000
    388       1.2321      2.00000
    389       1.2554      2.00000
    390       1.2624      2.00000
    391       1.2738      2.00000
    392       1.2854      2.00000
    393       1.2930      2.00000
    394       1.3169      2.00000
    395       1.3288      2.00000
    396       1.3395      2.00000
    397       1.3567      2.00000
    398       1.3788      2.00000
    399       1.3978      2.00000
    400       1.4017      2.00000
    401       1.4097      2.00000
    402       1.4189      2.00000
    403       1.4294      2.00000
    404       1.4446      2.00000
    405       1.4641      2.00000
    406       1.4731      2.00000
    407       1.4801      2.00000
    408       1.4877      2.00000
    409       1.4959      2.00000
    410       1.5054      2.00000
    411       1.5474      2.00000
    412       1.5563      2.00000
    413       1.5760      2.00000
    414       1.5857      2.00000
    415       1.5980      2.00000
    416       1.6183      2.00000
    417       1.6273      2.00000
    418       1.6688      2.00000
    419       1.6789      2.00000
    420       1.7145      2.00000
    421       1.7253      2.00000
    422       1.7306      2.00000
    423       1.7452      2.00000
    424       1.7601      2.00000
    425       1.7758      2.00000
    426       1.8000      2.00000
    427       1.8287      2.00000
    428       1.8826      2.00000
    429       1.9171      2.00000
    430       1.9379      2.00000
    431       1.9953      2.00000
    432       2.0301      2.00000
    433       7.6292      0.00000
    434       7.9508      0.00000
    435       8.0716      0.00000
    436       8.1184      0.00000
    437       8.1392      0.00000
    438       8.1890      0.00000
    439       8.3075      0.00000
    440       8.3916      0.00000
    441       8.4032      0.00000
    442       8.4334      0.00000
    443       8.4632      0.00000
    444       8.4829      0.00000
    445       8.5230      0.00000
    446       8.5771      0.00000
    447       8.6132      0.00000
    448       8.6178      0.00000
    449       8.6473      0.00000
    450       8.7074      0.00000
    451       8.7374      0.00000
    452       8.7697      0.00000
    453       8.7897      0.00000
    454       8.7969      0.00000
    455       8.8173      0.00000
    456       8.8300      0.00000
    457       8.8516      0.00000
    458       8.9025      0.00000
    459       8.9144      0.00000
    460       8.9170      0.00000
    461       8.9468      0.00000
    462       8.9549      0.00000
    463       8.9726      0.00000
    464       8.9935      0.00000
    465       9.0292      0.00000
    466       9.0433      0.00000
    467       9.0697      0.00000
    468       9.0793      0.00000
    469       9.1041      0.00000
    470       9.1209      0.00000
    471       9.1274      0.00000
    472       9.1402      0.00000
    473       9.1612      0.00000
    474       9.1820      0.00000
    475       9.1952      0.00000
    476       9.2055      0.00000
    477       9.2415      0.00000
    478       9.2434      0.00000
    479       9.2584      0.00000
    480       9.2815      0.00000
    481       9.2858      0.00000
    482       9.3001      0.00000
    483       9.3132      0.00000
    484       9.3277      0.00000
    485       9.3392      0.00000
    486       9.3503      0.00000
    487       9.3608      0.00000
    488       9.3780      0.00000
    489       9.3828      0.00000
    490       9.4075      0.00000
    491       9.4273      0.00000
    492       9.4526      0.00000
    493       9.4597      0.00000
    494       9.4701      0.00000
    495       9.4881      0.00000
    496       9.5031      0.00000
    497       9.5159      0.00000
    498       9.5298      0.00000
    499       9.5452      0.00000
    500       9.5519      0.00000
    501       9.5718      0.00000
    502       9.5823      0.00000
    503       9.5845      0.00000
    504       9.5973      0.00000
    505       9.6160      0.00000
    506       9.6237      0.00000
    507       9.6401      0.00000
    508       9.6539      0.00000
    509       9.6575      0.00000
    510       9.6683      0.00000
    511       9.6848      0.00000
    512       9.6936      0.00000
    513       9.7134      0.00000
    514       9.7353      0.00000
    515       9.7537      0.00000
    516       9.7747      0.00000
    517       9.7920      0.00000
    518       9.7999      0.00000
    519       9.8041      0.00000
    520       9.8419      0.00000
    521       9.8535      0.00000
    522       9.8603      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3764      2.00000
      2     -36.2264      2.00000
      3     -36.1965      2.00000
      4     -36.1580      2.00000
      5     -36.1499      2.00000
      6     -36.0892      2.00000
      7     -36.0428      2.00000
      8     -36.0292      2.00000
      9     -35.9724      2.00000
     10     -35.9392      2.00000
     11     -35.9177      2.00000
     12     -35.8699      2.00000
     13     -35.8501      2.00000
     14     -35.8457      2.00000
     15     -35.8178      2.00000
     16     -35.8109      2.00000
     17     -35.7585      2.00000
     18     -35.7320      2.00000
     19     -35.6872      2.00000
     20     -35.6619      2.00000
     21     -35.6526      2.00000
     22     -35.5853      2.00000
     23     -35.5745      2.00000
     24     -35.5709      2.00000
     25     -35.5045      2.00000
     26     -35.5014      2.00000
     27     -35.4936      2.00000
     28     -35.4687      2.00000
     29     -35.4445      2.00000
     30     -35.4416      2.00000
     31     -18.6477      2.00000
     32     -18.5577      2.00000
     33     -18.5505      2.00000
     34     -18.4322      2.00000
     35     -18.3398      2.00000
     36     -18.3243      2.00000
     37     -18.2697      2.00000
     38     -18.2434      2.00000
     39     -18.2069      2.00000
     40     -18.1637      2.00000
     41     -18.1526      2.00000
     42     -18.0857      2.00000
     43     -18.0781      2.00000
     44     -18.0566      2.00000
     45     -18.0276      2.00000
     46     -18.0031      2.00000
     47     -17.9810      2.00000
     48     -17.9267      2.00000
     49     -17.8626      2.00000
     50     -17.6287      2.00000
     51     -17.5418      2.00000
     52     -17.5101      2.00000
     53     -17.4991      2.00000
     54     -17.4920      2.00000
     55     -17.4538      2.00000
     56     -17.3892      2.00000
     57     -17.3721      2.00000
     58     -17.3459      2.00000
     59     -17.3303      2.00000
     60     -17.3222      2.00000
     61     -17.3006      2.00000
     62     -17.2972      2.00000
     63     -17.2786      2.00000
     64     -17.2726      2.00000
     65     -17.2425      2.00000
     66     -17.2297      2.00000
     67     -17.2084      2.00000
     68     -17.2043      2.00000
     69     -17.1921      2.00000
     70     -17.1725      2.00000
     71     -17.1549      2.00000
     72     -17.1435      2.00000
     73     -17.1313      2.00000
     74     -17.1233      2.00000
     75     -17.1082      2.00000
     76     -17.1031      2.00000
     77     -17.0963      2.00000
     78     -17.0734      2.00000
     79     -17.0699      2.00000
     80     -17.0570      2.00000
     81     -17.0529      2.00000
     82     -17.0396      2.00000
     83     -17.0327      2.00000
     84     -17.0177      2.00000
     85     -17.0060      2.00000
     86     -16.9918      2.00000
     87     -16.9829      2.00000
     88     -16.9760      2.00000
     89     -16.9655      2.00000
     90     -16.9618      2.00000
     91     -16.9585      2.00000
     92     -16.9417      2.00000
     93     -16.9405      2.00000
     94     -16.9241      2.00000
     95     -16.9027      2.00000
     96     -16.8951      2.00000
     97     -16.8860      2.00000
     98     -16.8826      2.00000
     99     -16.8703      2.00000
    100     -16.8615      2.00000
    101     -16.8469      2.00000
    102     -16.8427      2.00000
    103     -16.8319      2.00000
    104     -16.8244      2.00000
    105     -16.8161      2.00000
    106     -16.8102      2.00000
    107     -16.7875      2.00000
    108     -16.7732      2.00000
    109     -16.7645      2.00000
    110     -16.7561      2.00000
    111     -16.7446      2.00000
    112     -16.7442      2.00000
    113     -16.7278      2.00000
    114     -16.7201      2.00000
    115     -16.7149      2.00000
    116     -16.7117      2.00000
    117     -16.7056      2.00000
    118     -16.6867      2.00000
    119     -16.6694      2.00000
    120     -16.6405      2.00000
    121     -16.6398      2.00000
    122     -16.6288      2.00000
    123     -16.6157      2.00000
    124     -16.6059      2.00000
    125     -16.5975      2.00000
    126     -16.5874      2.00000
    127     -16.5846      2.00000
    128     -16.5729      2.00000
    129     -16.5526      2.00000
    130     -16.5493      2.00000
    131     -16.5395      2.00000
    132     -16.5134      2.00000
    133     -16.4846      2.00000
    134     -16.4661      2.00000
    135     -16.4474      2.00000
    136     -16.4124      2.00000
    137     -16.3984      2.00000
    138     -16.3800      2.00000
    139     -16.3556      2.00000
    140     -15.7636      2.00000
    141     -15.6843      2.00000
    142     -15.6538      2.00000
    143     -15.6118      2.00000
    144     -15.5601      2.00000
    145     -15.5106      2.00000
    146     -15.4972      2.00000
    147     -15.4832      2.00000
    148     -15.4537      2.00000
    149     -15.4392      2.00000
    150     -15.4061      2.00000
    151     -15.3760      2.00000
    152     -15.3566      2.00000
    153     -15.3442      2.00000
    154     -15.3400      2.00000
    155     -15.3344      2.00000
    156     -15.3170      2.00000
    157     -15.2897      2.00000
    158     -15.2656      2.00000
    159     -15.2568      2.00000
    160     -15.2366      2.00000
    161     -15.2235      2.00000
    162     -15.2108      2.00000
    163     -15.1927      2.00000
    164     -15.1918      2.00000
    165     -15.1866      2.00000
    166     -15.1596      2.00000
    167     -15.1466      2.00000
    168     -15.1458      2.00000
    169     -15.1324      2.00000
    170     -15.1214      2.00000
    171     -15.0948      2.00000
    172     -15.0841      2.00000
    173     -15.0691      2.00000
    174     -15.0594      2.00000
    175     -15.0547      2.00000
    176     -15.0534      2.00000
    177     -15.0194      2.00000
    178     -15.0140      2.00000
    179     -15.0091      2.00000
    180     -14.9772      2.00000
    181     -14.9679      2.00000
    182     -14.9495      2.00000
    183     -14.9352      2.00000
    184     -14.9265      2.00000
    185     -14.8995      2.00000
    186     -14.8968      2.00000
    187     -14.8830      2.00000
    188     -14.8646      2.00000
    189     -14.8422      2.00000
    190     -14.8393      2.00000
    191     -14.8048      2.00000
    192     -14.7793      2.00000
    193     -14.7721      2.00000
    194     -14.7455      2.00000
    195     -14.6450      2.00000
    196     -14.6247      2.00000
    197     -14.5268      2.00000
    198     -14.4742      2.00000
    199      -6.2357      2.00000
    200      -5.3986      2.00000
    201      -5.2789      2.00000
    202      -5.1852      2.00000
    203      -5.1385      2.00000
    204      -5.0471      2.00000
    205      -5.0096      2.00000
    206      -5.0002      2.00000
    207      -4.9519      2.00000
    208      -4.9219      2.00000
    209      -4.9039      2.00000
    210      -4.8185      2.00000
    211      -4.7955      2.00000
    212      -4.7856      2.00000
    213      -4.7085      2.00000
    214      -4.6897      2.00000
    215      -4.6645      2.00000
    216      -4.6146      2.00000
    217      -4.5475      2.00000
    218      -3.5377      2.00000
    219      -3.3783      2.00000
    220      -3.2941      2.00000
    221      -3.2651      2.00000
    222      -3.1729      2.00000
    223      -3.1478      2.00000
    224      -3.1162      2.00000
    225      -3.0950      2.00000
    226      -3.0661      2.00000
    227      -3.0416      2.00000
    228      -3.0248      2.00000
    229      -3.0047      2.00000
    230      -2.9789      2.00000
    231      -2.9764      2.00000
    232      -2.9452      2.00000
    233      -2.9297      2.00000
    234      -2.8791      2.00000
    235      -2.8581      2.00000
    236      -2.8187      2.00000
    237      -2.8076      2.00000
    238      -2.7700      2.00000
    239      -2.7632      2.00000
    240      -2.7552      2.00000
    241      -2.7428      2.00000
    242      -2.7344      2.00000
    243      -2.7235      2.00000
    244      -2.6971      2.00000
    245      -2.6860      2.00000
    246      -2.6761      2.00000
    247      -2.6498      2.00000
    248      -2.6402      2.00000
    249      -2.6222      2.00000
    250      -2.5966      2.00000
    251      -2.5902      2.00000
    252      -2.5805      2.00000
    253      -2.5500      2.00000
    254      -2.5320      2.00000
    255      -2.5278      2.00000
    256      -2.5118      2.00000
    257      -2.4879      2.00000
    258      -2.4511      2.00000
    259      -2.4316      2.00000
    260      -2.4259      2.00000
    261      -2.4048      2.00000
    262      -2.3853      2.00000
    263      -2.3621      2.00000
    264      -2.3492      2.00000
    265      -2.3307      2.00000
    266      -2.2886      2.00000
    267      -2.2755      2.00000
    268      -2.2422      2.00000
    269      -2.2202      2.00000
    270      -2.2161      2.00000
    271      -2.1791      2.00000
    272      -2.1460      2.00000
    273      -2.1268      2.00000
    274      -2.0962      2.00000
    275      -2.0607      2.00000
    276      -1.9496      2.00000
    277      -1.6348      2.00000
    278      -1.3741      2.00000
    279      -1.2057      2.00000
    280      -1.0984      2.00000
    281      -1.0491      2.00000
    282      -1.0073      2.00000
    283      -0.9862      2.00000
    284      -0.9422      2.00000
    285      -0.9177      2.00000
    286      -0.8574      2.00000
    287      -0.8416      2.00000
    288      -0.8173      2.00000
    289      -0.7954      2.00000
    290      -0.7732      2.00000
    291      -0.7534      2.00000
    292      -0.7358      2.00000
    293      -0.7288      2.00000
    294      -0.7020      2.00000
    295      -0.6874      2.00000
    296      -0.6760      2.00000
    297      -0.6482      2.00000
    298      -0.6426      2.00000
    299      -0.6228      2.00000
    300      -0.6042      2.00000
    301      -0.6028      2.00000
    302      -0.5790      2.00000
    303      -0.5564      2.00000
    304      -0.5370      2.00000
    305      -0.5098      2.00000
    306      -0.4936      2.00000
    307      -0.4691      2.00000
    308      -0.4571      2.00000
    309      -0.4447      2.00000
    310      -0.4407      2.00000
    311      -0.4024      2.00000
    312      -0.3906      2.00000
    313      -0.3659      2.00000
    314      -0.3499      2.00000
    315      -0.3453      2.00000
    316      -0.3294      2.00000
    317      -0.3183      2.00000
    318      -0.3122      2.00000
    319      -0.2974      2.00000
    320      -0.2837      2.00000
    321      -0.2652      2.00000
    322      -0.2473      2.00000
    323      -0.2331      2.00000
    324      -0.2222      2.00000
    325      -0.2190      2.00000
    326      -0.1960      2.00000
    327      -0.1782      2.00000
    328      -0.1636      2.00000
    329      -0.1402      2.00000
    330      -0.1335      2.00000
    331      -0.1210      2.00000
    332      -0.1029      2.00000
    333      -0.0851      2.00000
    334      -0.0711      2.00000
    335      -0.0408      2.00000
    336      -0.0196      2.00000
    337      -0.0110      2.00000
    338       0.0026      2.00000
    339       0.0402      2.00000
    340       0.0535      2.00000
    341       0.0602      2.00000
    342       0.0897      2.00000
    343       0.0973      2.00000
    344       0.1189      2.00000
    345       0.1479      2.00000
    346       0.1818      2.00000
    347       0.1889      2.00000
    348       0.2037      2.00000
    349       0.2166      2.00000
    350       0.2381      2.00000
    351       0.2459      2.00000
    352       0.2741      2.00000
    353       0.2990      2.00000
    354       0.3256      2.00000
    355       0.3312      2.00000
    356       0.3721      2.00000
    357       0.3933      2.00000
    358       0.4178      2.00000
    359       0.4373      2.00000
    360       0.4671      2.00000
    361       0.4837      2.00000
    362       0.5111      2.00000
    363       0.5332      2.00000
    364       0.5631      2.00000
    365       0.6253      2.00000
    366       0.6701      2.00000
    367       0.6922      2.00000
    368       0.7025      2.00000
    369       0.7154      2.00000
    370       0.7989      2.00000
    371       0.8488      2.00000
    372       0.8856      2.00000
    373       0.9205      2.00000
    374       0.9292      2.00000
    375       0.9637      2.00000
    376       1.0061      2.00000
    377       1.0479      2.00000
    378       1.0709      2.00000
    379       1.0849      2.00000
    380       1.0893      2.00000
    381       1.0959      2.00000
    382       1.1128      2.00000
    383       1.1210      2.00000
    384       1.1474      2.00000
    385       1.1921      2.00000
    386       1.1985      2.00000
    387       1.2193      2.00000
    388       1.2291      2.00000
    389       1.2397      2.00000
    390       1.2641      2.00000
    391       1.2715      2.00000
    392       1.2880      2.00000
    393       1.3066      2.00000
    394       1.3203      2.00000
    395       1.3285      2.00000
    396       1.3303      2.00000
    397       1.3440      2.00000
    398       1.3656      2.00000
    399       1.3864      2.00000
    400       1.4008      2.00000
    401       1.4052      2.00000
    402       1.4102      2.00000
    403       1.4348      2.00000
    404       1.4441      2.00000
    405       1.4677      2.00000
    406       1.4765      2.00000
    407       1.4829      2.00000
    408       1.4901      2.00000
    409       1.5079      2.00000
    410       1.5151      2.00000
    411       1.5593      2.00000
    412       1.5634      2.00000
    413       1.5776      2.00000
    414       1.5880      2.00000
    415       1.5971      2.00000
    416       1.6188      2.00000
    417       1.6305      2.00000
    418       1.6480      2.00000
    419       1.6798      2.00000
    420       1.7110      2.00000
    421       1.7147      2.00000
    422       1.7298      2.00000
    423       1.7487      2.00000
    424       1.7634      2.00000
    425       1.7765      2.00000
    426       1.7982      2.00000
    427       1.8246      2.00000
    428       1.8860      2.00000
    429       1.9207      2.00000
    430       1.9378      2.00000
    431       1.9950      2.00000
    432       2.0274      2.00000
    433       7.5651      0.00000
    434       7.9510      0.00000
    435       8.0382      0.00000
    436       8.1067      0.00000
    437       8.1408      0.00000
    438       8.1688      0.00000
    439       8.3341      0.00000
    440       8.3536      0.00000
    441       8.4046      0.00000
    442       8.4297      0.00000
    443       8.4938      0.00000
    444       8.5118      0.00000
    445       8.5366      0.00000
    446       8.5763      0.00000
    447       8.6355      0.00000
    448       8.6494      0.00000
    449       8.6566      0.00000
    450       8.6823      0.00000
    451       8.7406      0.00000
    452       8.7491      0.00000
    453       8.7648      0.00000
    454       8.8000      0.00000
    455       8.8228      0.00000
    456       8.8302      0.00000
    457       8.8509      0.00000
    458       8.8749      0.00000
    459       8.9116      0.00000
    460       8.9278      0.00000
    461       8.9514      0.00000
    462       8.9812      0.00000
    463       8.9833      0.00000
    464       9.0054      0.00000
    465       9.0234      0.00000
    466       9.0450      0.00000
    467       9.0614      0.00000
    468       9.0973      0.00000
    469       9.0997      0.00000
    470       9.1223      0.00000
    471       9.1449      0.00000
    472       9.1591      0.00000
    473       9.1730      0.00000
    474       9.1832      0.00000
    475       9.1976      0.00000
    476       9.2207      0.00000
    477       9.2290      0.00000
    478       9.2400      0.00000
    479       9.2657      0.00000
    480       9.2804      0.00000
    481       9.2940      0.00000
    482       9.2968      0.00000
    483       9.3071      0.00000
    484       9.3245      0.00000
    485       9.3328      0.00000
    486       9.3567      0.00000
    487       9.3711      0.00000
    488       9.3788      0.00000
    489       9.3996      0.00000
    490       9.4227      0.00000
    491       9.4258      0.00000
    492       9.4369      0.00000
    493       9.4525      0.00000
    494       9.4697      0.00000
    495       9.4839      0.00000
    496       9.5046      0.00000
    497       9.5270      0.00000
    498       9.5346      0.00000
    499       9.5496      0.00000
    500       9.5638      0.00000
    501       9.5683      0.00000
    502       9.5747      0.00000
    503       9.5891      0.00000
    504       9.6066      0.00000
    505       9.6147      0.00000
    506       9.6353      0.00000
    507       9.6599      0.00000
    508       9.6678      0.00000
    509       9.6706      0.00000
    510       9.6831      0.00000
    511       9.7009      0.00000
    512       9.7230      0.00000
    513       9.7300      0.00000
    514       9.7426      0.00000
    515       9.7463      0.00000
    516       9.7608      0.00000
    517       9.7784      0.00000
    518       9.7956      0.00000
    519       9.8154      0.00000
    520       9.8392      0.00000
    521       9.8479      0.00000
    522       9.8559      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16962.16541-16742.12891-15828.76641    27.91944    16.91658     3.50871
  Hartree  5550.11895  5650.47282  6121.32181    10.04754    17.23727     5.85534
  E(xc)   -4053.93822 -4053.13398 -4048.90966     0.21909     0.11264     0.01561
  Local   -1865.12800 -2157.55840 -3504.43085   -27.42503   -38.20656   -10.92669
  n-local -2182.79007 -2181.32231 -2199.62460     0.95944     0.16452     0.34672
  augment  1164.27517  1162.53391  1166.23406    -0.83786     0.31163     0.05839
  Kinetic 15137.19353 15105.82551 15080.43429   -15.20695     3.56891     0.94381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.53056   -51.40786   -49.83787    -4.32434     0.10497    -0.19812
  in kB     -47.45672   -50.27036   -48.73511    -4.22866     0.10265    -0.19373
  external pressure =      -48.82 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.942E+02 0.414E+01 0.101E+03   -.112E+03 0.534E+01 -.127E+03   0.175E+02 -.947E+01 0.268E+02   -.120E-04 -.820E-05 -.163E-03
   0.101E+03 0.340E+01 0.106E+03   -.120E+03 0.394E+01 -.133E+03   0.194E+02 -.734E+01 0.268E+02   0.280E-03 0.202E-03 -.332E-03
   0.105E+03 0.764E+01 0.904E+02   -.122E+03 0.208E+01 -.117E+03   0.170E+02 -.973E+01 0.263E+02   0.192E-03 0.123E-03 0.510E-03
   -.903E+02 0.187E+01 -.966E+02   0.106E+03 -.129E+02 0.123E+03   -.162E+02 0.110E+02 -.266E+02   -.416E-04 -.145E-03 0.677E-04
   -.108E+03 -.671E+01 -.110E+03   0.126E+03 -.208E+01 0.139E+03   -.175E+02 0.878E+01 -.283E+02   -.775E-04 -.954E-04 0.354E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.914E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   0.468E-04 -.188E-04 -.206E-03
   -.510E+02 0.789E+02 0.100E+03   0.516E+02 -.989E+02 -.127E+03   -.653E+00 0.199E+02 0.267E+02   -.640E-04 -.252E-04 -.197E-03
   -.643E+02 0.849E+02 0.102E+03   0.674E+02 -.106E+03 -.129E+03   -.318E+01 0.209E+02 0.267E+02   -.247E-03 0.372E-05 -.386E-03
   -.674E+02 0.900E+02 0.820E+02   0.674E+02 -.111E+03 -.107E+03   -.645E-02 0.207E+02 0.248E+02   -.202E-03 0.141E-03 0.499E-03
   0.451E+02 -.769E+02 -.901E+02   -.435E+02 0.965E+02 0.116E+03   -.163E+01 -.196E+02 -.260E+02   -.118E-03 -.788E-04 0.217E-04
   0.697E+02 -.914E+02 -.109E+03   -.725E+02 0.112E+03 0.137E+03   0.276E+01 -.207E+02 -.273E+02   0.824E-04 -.146E-03 0.393E-03
   0.453E+02 -.760E+02 -.100E+03   -.445E+02 0.958E+02 0.128E+03   -.800E+00 -.198E+02 -.274E+02   -.253E-04 -.351E-04 -.215E-03
   -.425E+02 -.834E+02 0.998E+02   0.594E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.267E+02   -.115E-04 -.601E-04 -.195E-03
   -.430E+02 -.898E+02 0.102E+03   0.603E+02 0.102E+03 -.129E+03   -.173E+02 -.117E+02 0.269E+02   -.183E-03 -.185E-03 -.171E-03
   -.505E+02 -.927E+02 0.977E+02   0.680E+02 0.103E+03 -.123E+03   -.175E+02 -.104E+02 0.251E+02   -.417E-04 -.382E-03 0.468E-03
   0.431E+02 0.749E+02 -.102E+03   -.604E+02 -.833E+02 0.129E+03   0.174E+02 0.831E+01 -.268E+02   -.949E-05 -.623E-04 -.776E-06
   0.567E+02 0.834E+02 -.118E+03   -.727E+02 -.956E+02 0.144E+03   0.160E+02 0.122E+02 -.251E+02   -.589E-04 0.283E-03 0.419E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.958E+01 -.274E+02   0.285E-05 0.765E-04 -.165E-03
   -.931E+02 -.374E+01 0.101E+03   0.111E+03 -.561E+01 -.128E+03   -.177E+02 0.935E+01 0.272E+02   -.276E-04 -.901E-04 0.265E-03
   -.909E+02 0.614E+01 0.971E+02   0.109E+03 -.159E+02 -.125E+03   -.177E+02 0.975E+01 0.280E+02   0.246E-03 0.204E-03 -.555E-03
   -.917E+02 -.155E+01 0.102E+03   0.109E+03 -.808E+01 -.128E+03   -.174E+02 0.963E+01 0.263E+02   -.692E-04 -.574E-04 0.158E-03
   0.875E+02 -.964E+00 -.101E+03   -.104E+03 0.117E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   -.353E-04 0.186E-05 0.212E-03
   0.853E+02 -.314E+01 -.925E+02   -.100E+03 0.147E+02 0.120E+03   0.150E+02 -.116E+02 -.272E+02   0.155E-03 0.938E-04 -.917E-03
   0.878E+02 0.121E+01 -.990E+02   -.105E+03 0.930E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.405E-04 -.220E-04 0.419E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.129E+03   0.574E+00 -.200E+02 0.273E+02   -.158E-03 -.403E-04 0.330E-03
   0.527E+02 -.747E+02 0.934E+02   -.530E+02 0.941E+02 -.122E+03   0.326E+00 -.194E+02 0.284E+02   -.410E-03 0.259E-05 -.481E-03
   0.468E+02 -.768E+02 0.105E+03   -.469E+02 0.964E+02 -.131E+03   0.138E+00 -.196E+02 0.266E+02   0.174E-04 -.700E-04 0.181E-03
   -.439E+02 0.751E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.126E+01 0.194E+02 -.271E+02   -.143E-04 -.746E-04 0.232E-03
   -.509E+02 0.766E+02 -.842E+02   0.489E+02 -.956E+02 0.110E+03   0.208E+01 0.190E+02 -.262E+02   -.712E-04 -.216E-04 -.903E-03
   -.458E+02 0.703E+02 -.991E+02   0.452E+02 -.897E+02 0.127E+03   0.588E+00 0.194E+02 -.284E+02   0.161E-04 -.161E-04 0.412E-03
   0.400E+02 0.825E+02 0.102E+03   -.568E+02 -.934E+02 -.129E+03   0.168E+02 0.109E+02 0.273E+02   0.922E-05 0.682E-04 0.250E-03
   0.513E+02 0.579E+02 0.921E+02   -.688E+02 -.627E+02 -.121E+03   0.175E+02 0.485E+01 0.288E+02   -.124E-03 -.405E-03 -.469E-03
   0.428E+02 0.785E+02 0.106E+03   -.597E+02 -.881E+02 -.132E+03   0.169E+02 0.960E+01 0.266E+02   -.840E-05 0.396E-05 0.208E-03
   -.429E+02 -.755E+02 -.102E+03   0.604E+02 0.841E+02 0.129E+03   -.175E+02 -.866E+01 -.271E+02   -.341E-04 -.158E-04 0.253E-03
   -.465E+02 -.639E+02 -.106E+03   0.632E+02 0.715E+02 0.133E+03   -.167E+02 -.755E+01 -.263E+02   -.232E-03 -.108E-02 -.752E-03
   -.403E+02 -.740E+02 -.982E+02   0.579E+02 0.820E+02 0.127E+03   -.176E+02 -.799E+01 -.283E+02   -.242E-04 0.148E-03 0.309E-03
   -.652E+02 -.238E+02 0.565E+00   0.910E+02 0.429E+02 -.496E+00   -.258E+02 -.191E+02 -.686E-01   0.398E-04 0.711E-05 -.509E-05
   -.670E+02 -.236E+02 0.238E+01   0.926E+02 0.438E+02 -.201E+01   -.257E+02 -.201E+02 -.370E+00   0.108E-03 -.213E-03 -.679E-03
   -.739E+02 -.199E+02 0.103E+02   0.100E+03 0.382E+02 -.108E+02   -.261E+02 -.182E+02 0.574E+00   -.356E-04 0.102E-03 0.659E-03
   0.667E+02 0.234E+02 0.217E+01   -.927E+02 -.421E+02 -.220E+01   0.260E+02 0.187E+02 0.213E-01   -.432E-04 -.592E-04 0.301E-03
   0.777E+02 0.174E+02 -.241E+01   -.102E+03 -.389E+02 0.213E+01   0.239E+02 0.215E+02 0.272E+00   -.642E-04 -.169E-03 -.191E-03
   0.617E+02 0.238E+02 -.617E+00   -.874E+02 -.430E+02 0.998E+00   0.257E+02 0.192E+02 -.380E+00   -.200E-06 -.249E-04 -.130E-03
   0.521E+02 -.412E+02 -.127E+01   -.816E+02 0.539E+02 0.140E+01   0.295E+02 -.127E+02 -.121E+00   -.447E-04 -.543E-04 -.150E-04
   0.531E+02 -.400E+02 0.220E+01   -.829E+02 0.527E+02 -.254E+01   0.298E+02 -.127E+02 0.340E+00   0.609E-04 -.281E-03 -.527E-03
   0.516E+02 -.417E+02 0.392E+00   -.807E+02 0.553E+02 0.405E+00   0.291E+02 -.136E+02 -.796E+00   -.423E-05 -.143E-03 0.532E-03
   -.512E+02 0.443E+02 0.977E+00   0.804E+02 -.571E+02 -.149E+01   -.292E+02 0.128E+02 0.508E+00   -.241E-04 0.213E-04 0.261E-03
   -.565E+02 0.230E+02 -.755E+01   0.868E+02 -.348E+02 0.748E+01   -.304E+02 0.118E+02 0.678E-01   0.525E-04 -.559E-04 -.236E-03
   -.517E+02 0.438E+02 0.150E+01   0.812E+02 -.565E+02 -.141E+01   -.295E+02 0.127E+02 -.933E-01   -.484E-05 0.244E-05 -.848E-04
   0.108E+02 0.666E+02 -.261E-01   -.698E+01 -.985E+02 0.127E+00   -.377E+01 0.319E+02 -.101E+00   -.232E-04 -.550E-04 -.511E-05
   -.434E+01 0.669E+02 -.593E+01   0.954E+01 -.992E+02 0.688E+01   -.520E+01 0.323E+02 -.952E+00   0.102E-03 0.915E-05 -.637E-03
   0.176E+02 0.700E+02 -.340E+01   -.144E+02 -.102E+03 0.435E+01   -.320E+01 0.317E+02 -.959E+00   0.106E-03 -.324E-04 0.550E-03
   -.948E+01 -.681E+02 -.147E+01   0.585E+01 0.100E+03 0.156E+01   0.363E+01 -.319E+02 -.868E-01   -.911E-04 -.211E-04 0.228E-03
   0.134E+02 -.567E+02 -.322E+01   -.204E+02 0.879E+02 0.292E+01   0.699E+01 -.313E+02 0.297E+00   -.180E-04 0.864E-04 -.238E-03
   -.958E+01 -.668E+02 0.320E+01   0.573E+01 0.987E+02 -.321E+01   0.386E+01 -.319E+02 0.176E-01   -.113E-04 0.167E-04 -.905E-04
   -.858E+02 0.131E+02 0.215E+01   0.114E+03 0.169E+01 -.280E+01   -.285E+02 -.148E+02 0.656E+00   0.451E-04 -.147E-04 0.115E-04
   -.790E+02 0.810E+01 0.176E+02   0.107E+03 0.753E+01 -.207E+02   -.276E+02 -.156E+02 0.307E+01   0.465E-04 -.798E-04 -.361E-03
   -.875E+02 0.131E+02 -.345E+01   0.116E+03 0.171E+01 0.358E+01   -.289E+02 -.148E+02 -.133E+00   0.324E-04 0.465E-04 0.556E-03
   0.842E+02 -.135E+02 0.263E+01   -.113E+03 -.134E+01 -.338E+01   0.285E+02 0.149E+02 0.758E+00   0.463E-04 -.652E-04 0.137E-03
   0.699E+02 0.741E+01 0.221E+01   -.965E+02 -.240E+02 -.270E+01   0.266E+02 0.166E+02 0.494E+00   0.288E-03 -.272E-04 -.559E-03
   0.854E+02 -.127E+02 0.664E+01   -.114E+03 -.219E+01 -.741E+01   0.283E+02 0.149E+02 0.764E+00   0.225E-04 -.367E-04 -.705E-04
   0.320E+02 -.811E+02 0.397E+01   -.590E+02 0.983E+02 -.485E+01   0.270E+02 -.172E+02 0.876E+00   -.752E-04 -.275E-04 -.244E-05
   0.408E+02 -.751E+02 0.827E+01   -.684E+02 0.917E+02 -.106E+02   0.277E+02 -.166E+02 0.237E+01   -.220E-03 -.473E-04 -.372E-03
   0.320E+02 -.849E+02 0.508E+01   -.592E+02 0.103E+03 -.586E+01   0.273E+02 -.177E+02 0.772E+00   -.125E-03 -.203E-04 0.635E-03
   -.351E+02 0.831E+02 0.201E+01   0.622E+02 -.101E+03 -.256E+01   -.272E+02 0.176E+02 0.553E+00   0.124E-04 -.666E-04 0.200E-03
   -.562E+02 0.560E+02 -.182E+02   0.844E+02 -.697E+02 0.198E+02   -.282E+02 0.137E+02 -.164E+01   -.317E-04 0.103E-03 -.481E-03
   -.316E+02 0.805E+02 0.277E+01   0.586E+02 -.978E+02 -.291E+01   -.270E+02 0.173E+02 0.145E+00   -.894E-05 -.136E-04 -.107E-03
   0.556E+02 0.674E+02 0.222E+01   -.570E+02 -.995E+02 -.303E+01   0.141E+01 0.321E+02 0.813E+00   -.109E-04 -.214E-04 0.248E-05
   0.575E+02 0.678E+02 0.106E+02   -.594E+02 -.998E+02 -.120E+02   0.192E+01 0.319E+02 0.142E+01   0.667E-05 -.106E-03 -.563E-03
   0.627E+02 0.682E+02 0.946E+01   -.649E+02 -.100E+03 -.108E+02   0.216E+01 0.321E+02 0.135E+01   0.137E-03 -.419E-04 0.749E-03
   -.547E+02 -.671E+02 0.399E+01   0.561E+02 0.991E+02 -.513E+01   -.146E+01 -.320E+02 0.115E+01   -.245E-05 -.328E-04 0.229E-03
   -.450E+02 -.636E+02 -.299E+02   0.458E+02 0.952E+02 0.361E+02   -.775E+00 -.316E+02 -.614E+01   0.123E-03 0.928E-04 -.497E-03
   -.532E+02 -.674E+02 0.141E+01   0.546E+02 0.994E+02 -.136E+01   -.136E+01 -.320E+02 -.564E-01   0.187E-04 -.134E-04 -.123E-03
   -.905E-01 0.163E+00 0.301E+02   0.642E-01 -.306E-01 -.630E+02   0.268E-01 -.132E+00 0.329E+02   -.268E-04 -.380E-04 -.535E-04
   -.184E+02 -.392E+02 0.295E+02   0.297E+02 0.646E+02 -.466E+02   -.113E+02 -.254E+02 0.171E+02   0.613E-03 0.133E-02 -.320E-02
   -.343E-01 0.188E+01 0.500E+02   -.386E+00 -.231E+01 -.825E+02   0.420E+00 0.432E+00 0.325E+02   0.903E-06 -.182E-04 0.509E-03
   0.231E-01 -.231E+01 0.230E+02   0.330E+00 0.328E+01 -.559E+02   -.352E+00 -.967E+00 0.329E+02   -.776E-04 -.757E-04 0.480E-03
   0.332E+02 0.747E+02 -.501E+02   -.449E+02 -.104E+03 0.657E+02   0.117E+02 0.292E+02 -.156E+02   0.633E-03 0.147E-02 0.167E-02
   0.232E-01 0.278E+00 0.301E+02   -.264E+00 -.516E+00 -.629E+02   0.241E+00 0.239E+00 0.328E+02   -.981E-05 -.161E-05 -.768E-04
   0.107E+03 0.455E+02 0.263E+01   -.105E+03 -.463E+02 -.264E+01   -.195E+01 0.814E+00 0.526E-02   -.169E-04 0.119E-04 0.487E-04
   0.113E+03 0.589E+02 0.131E+02   -.110E+03 -.584E+02 -.133E+02   -.262E+01 -.548E+00 0.201E+00   -.145E-03 -.420E-03 -.122E-02
   0.115E+03 0.354E+02 0.425E+02   -.113E+03 -.367E+02 -.409E+02   -.190E+01 0.129E+01 -.160E+01   0.115E-03 0.189E-03 0.124E-02
   -.105E+03 -.443E+02 -.331E+01   0.103E+03 0.451E+02 0.294E+01   0.189E+01 -.843E+00 0.366E+00   -.742E-04 -.139E-03 0.511E-03
   -.125E+03 -.641E+02 -.710E+01   0.122E+03 0.632E+02 0.807E+01   0.315E+01 0.888E+00 -.963E+00   -.371E-03 -.101E-02 -.327E-03
   -.107E+03 -.483E+02 0.109E+02   0.105E+03 0.490E+02 -.105E+02   0.200E+01 -.730E+00 -.444E+00   -.336E-04 -.529E-04 -.925E-04
   -.965E+02 0.703E+02 0.289E+01   0.961E+02 -.682E+02 -.289E+01   0.328E+00 -.210E+01 0.746E-02   -.894E-04 -.486E-04 0.258E-04
   -.100E+03 0.634E+02 0.314E+01   0.993E+02 -.614E+02 -.390E+01   0.100E+01 -.201E+01 0.760E+00   0.498E-04 0.789E-04 -.146E-02
   -.103E+03 0.718E+02 0.275E+02   0.103E+03 -.698E+02 -.266E+02   0.210E-01 -.201E+01 -.955E+00   -.107E-03 0.603E-05 0.101E-02
   0.934E+02 -.753E+02 -.332E+01   -.931E+02 0.732E+02 0.291E+01   -.272E+00 0.215E+01 0.415E+00   -.728E-04 0.349E-04 0.470E-03
   0.109E+03 -.452E+02 -.171E+02   -.107E+03 0.432E+02 0.172E+02   -.216E+01 0.200E+01 -.768E-01   0.583E-03 0.343E-03 -.325E-03
   0.928E+02 -.690E+02 0.116E+02   -.925E+02 0.669E+02 -.112E+02   -.345E+00 0.208E+01 -.434E+00   -.466E-05 -.454E-04 -.538E-04
   -.104E+02 -.118E+03 0.371E+01   0.877E+01 0.116E+03 -.370E+01   0.160E+01 0.132E+01 -.773E-02   -.506E-04 -.676E-04 0.534E-04
   0.166E+02 -.116E+03 -.402E+01   -.171E+02 0.114E+03 0.319E+01   0.461E+00 0.212E+01 0.832E+00   -.599E-03 -.572E-04 -.147E-02
   -.142E+02 -.124E+03 0.299E+02   0.124E+02 0.123E+03 -.292E+02   0.183E+01 0.120E+01 -.761E+00   -.264E-04 -.198E-03 0.110E-02
   0.106E+02 0.118E+03 -.609E+01   -.894E+01 -.116E+03 0.564E+01   -.167E+01 -.138E+01 0.454E+00   -.232E-04 -.974E-05 0.488E-03
   -.540E+02 0.105E+03 -.103E+02   0.530E+02 -.103E+03 0.107E+02   0.997E+00 -.257E+01 -.436E+00   -.463E-03 0.470E-03 -.369E-03
   0.119E+02 0.116E+03 0.117E+02   -.103E+02 -.114E+03 -.112E+02   -.160E+01 -.138E+01 -.483E+00   -.591E-05 0.123E-04 -.101E-03
   -.749E+01 0.329E+01 -.569E+02   0.757E+01 -.331E+01 0.566E+02   -.812E-01 0.169E-01 0.313E+00   0.692E-04 -.118E-03 -.244E-03
   0.236E+01 0.191E+02 -.449E+02   -.207E+01 -.190E+02 0.454E+02   -.286E+00 -.192E-01 -.474E+00   0.154E-03 -.849E-04 0.890E-03
   0.166E+00 0.262E+01 -.490E+02   -.121E+00 -.256E+01 0.493E+02   -.442E-01 -.546E-01 -.295E+00   0.168E-04 -.159E-03 -.257E-03
   0.115E+02 0.590E+01 0.441E+02   -.113E+02 -.568E+01 -.447E+02   -.142E+00 -.218E+00 0.606E+00   -.863E-04 -.261E-03 -.717E-04
   0.940E+01 -.132E+02 0.536E+02   -.964E+01 0.132E+02 -.529E+02   0.244E+00 0.693E-01 -.739E+00   0.537E-04 0.699E-04 0.751E-03
   0.100E+01 -.407E+00 0.548E+02   -.964E+00 0.387E+00 -.548E+02   -.400E-01 0.209E-01 0.425E-02   0.753E-05 -.671E-04 -.279E-03
   0.318E+01 -.475E+00 -.622E+02   -.310E+01 0.441E+00 0.619E+02   -.748E-01 0.342E-01 0.311E+00   -.676E-04 -.119E-03 0.538E-03
   0.684E+01 -.182E+02 -.570E+02   -.729E+01 0.180E+02 0.567E+02   0.452E+00 0.179E+00 0.323E+00   -.124E-03 0.184E-03 -.144E-02
   0.202E+01 0.395E+01 -.314E+02   -.191E+01 -.383E+01 0.324E+02   -.110E+00 -.119E+00 -.106E+01   0.833E-05 -.533E-04 0.462E-03
   -.563E+01 0.214E+01 0.437E+02   0.556E+01 -.213E+01 -.442E+02   0.685E-01 -.676E-02 0.543E+00   0.799E-04 -.216E-03 0.479E-03
   -.127E+02 -.103E+02 0.256E+02   0.125E+02 0.977E+01 -.268E+02   0.227E+00 0.554E+00 0.113E+01   0.122E-03 -.107E-03 -.135E-02
   0.311E+01 0.327E+01 0.732E+02   -.300E+01 -.320E+01 -.726E+02   -.115E+00 -.706E-01 -.662E+00   0.260E-04 -.509E-04 0.494E-03
   0.102E+02 0.412E+02 0.979E+00   -.112E+02 -.405E+02 -.870E+00   0.995E+00 -.742E+00 -.107E+00   0.527E-04 0.908E-04 0.414E-04
   0.701E+01 0.363E+02 0.608E+01   -.817E+01 -.359E+02 -.598E+01   0.116E+01 -.418E+00 -.103E+00   0.384E-04 0.147E-03 -.505E-03
   0.113E+02 0.429E+02 -.124E+01   -.123E+02 -.420E+02 0.174E+01   0.101E+01 -.945E+00 -.488E+00   0.318E-04 0.512E-04 0.533E-03
   -.858E+01 -.417E+02 0.177E+01   0.962E+01 0.409E+02 -.186E+01   -.104E+01 0.831E+00 0.929E-01   0.524E-04 0.121E-03 0.277E-03
   -.143E+02 -.314E+02 -.178E+01   0.161E+02 0.303E+02 0.177E+01   -.177E+01 0.102E+01 0.810E-02   -.905E-04 0.694E-04 -.198E-03
   -.861E+01 -.416E+02 0.330E+01   0.968E+01 0.408E+02 -.300E+01   -.107E+01 0.767E+00 -.304E+00   0.768E-05 0.365E-04 -.216E-04
   -.412E+02 -.131E+02 0.152E+01   0.410E+02 0.118E+02 -.142E+01   0.153E+00 0.130E+01 -.993E-01   0.544E-04 0.472E-04 0.532E-04
   -.439E+02 -.722E+01 0.597E+01   0.439E+02 0.631E+01 -.612E+01   0.412E-01 0.907E+00 0.146E+00   -.126E-04 -.309E-04 -.465E-03
   -.462E+02 -.175E+02 0.719E+00   0.457E+02 0.160E+02 -.805E-01   0.549E+00 0.145E+01 -.638E+00   -.282E-04 0.372E-04 0.503E-03
   0.423E+02 0.142E+02 0.361E+01   -.420E+02 -.129E+02 -.379E+01   -.339E+00 -.127E+01 0.186E+00   0.403E-04 0.216E-04 0.210E-03
   0.462E+02 -.332E+00 -.659E+01   -.462E+02 0.236E+01 0.638E+01   0.447E-01 -.203E+01 0.214E+00   -.314E-04 -.188E-03 -.174E-03
   0.402E+02 0.121E+02 0.299E+01   -.401E+02 -.108E+02 -.269E+01   -.132E+00 -.128E+01 -.295E+00   0.176E-04 0.864E-05 -.110E-04
   0.316E+02 -.286E+02 0.295E+00   -.304E+02 0.291E+02 -.183E+00   -.113E+01 -.506E+00 -.110E+00   0.149E-04 0.586E-04 0.799E-04
   0.253E+02 -.245E+02 -.682E+00   -.248E+02 0.252E+02 -.132E+00   -.549E+00 -.690E+00 0.811E+00   0.611E-04 -.579E-04 -.456E-03
   0.327E+02 -.284E+02 0.420E+01   -.316E+02 0.288E+02 -.357E+01   -.112E+01 -.401E+00 -.624E+00   -.872E-05 0.206E-05 0.511E-03
   -.309E+02 0.278E+02 -.316E+00   0.297E+02 -.283E+02 0.174E+00   0.123E+01 0.552E+00 0.148E+00   0.560E-04 0.637E-04 0.295E-03
   -.175E+02 0.177E+02 -.159E+02   0.172E+02 -.179E+02 0.142E+02   0.269E+00 0.216E+00 0.172E+01   0.172E-03 0.466E-04 -.335E-03
   -.307E+02 0.295E+02 0.303E+01   0.295E+02 -.300E+02 -.263E+01   0.116E+01 0.517E+00 -.399E+00   0.811E-05 0.346E-04 -.625E-04
   0.793E+00 0.937E+00 -.776E+02   -.877E+00 -.115E+01 0.855E+02   0.846E-01 0.217E+00 -.783E+01   -.700E-05 -.332E-05 0.178E-04
   -.114E+02 -.189E+02 -.345E+02   0.134E+02 0.238E+02 0.378E+02   -.201E+01 -.493E+01 -.337E+01   -.759E-05 -.272E-04 -.105E-04
   -.300E+00 -.317E+00 -.755E+02   0.347E+00 0.370E+00 0.833E+02   -.471E-01 -.519E-01 -.785E+01   -.111E-05 -.552E-06 -.284E-04
   0.413E-02 0.354E+00 -.750E+02   -.361E-02 -.385E+00 0.829E+02   0.178E-04 0.319E-01 -.786E+01   -.269E-05 -.322E-05 0.449E-04
   -.150E+01 -.677E+01 0.546E+02   0.173E+01 0.760E+01 -.616E+02   -.244E+00 -.853E+00 0.695E+01   0.506E-04 0.133E-03 -.142E-03
   -.663E+00 -.278E+00 -.713E+02   0.741E+00 0.343E+00 0.792E+02   -.770E-01 -.641E-01 -.787E+01   -.141E-05 -.145E-05 0.833E-04
   0.197E+02 0.414E+02 -.372E+02   -.224E+02 -.475E+02 0.411E+02   0.268E+01 0.610E+01 -.393E+01   -.260E-04 -.515E-04 -.266E-03
 -----------------------------------------------------------------------------------------------
   -.797E+00 -.187E+01 -.986E+02   0.629E-12 0.512E-12 -.114E-12   0.800E+00 0.187E+01 0.986E+02   -.304E-03 -.164E-02 -.227E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84495      0.68067      0.43248        -0.000486      0.001116     -0.001527
      2.72672      0.59651      7.40550        -0.001105     -0.001693      0.004958
      2.89677      0.69432     14.24502        -0.001588      0.000031     -0.000151
      1.86950      7.53916      6.39334         0.000553      0.002869     -0.001588
      1.99952      7.58120     13.29137         0.002433      0.000634      0.003122
      1.87071      7.54857     20.21959        -0.000254      0.000268      0.001331
      7.54768      2.10845      0.43680         0.001000     -0.000804     -0.000937
      7.61644      2.08410      7.37933         0.004113      0.002171      0.006781
      7.48806      2.11333     14.26677         0.000907     -0.002357     -0.000470
     -2.65826      6.11822      6.37028         0.001029     -0.000314     -0.002722
     -2.84894      6.21940     13.26323        -0.001963      0.002664      0.003001
     -2.70417      6.13040     20.21347         0.000315      0.000503      0.000577
      3.94360      5.47006      0.44006         0.001399      0.001936     -0.001808
      3.97003      5.55016      7.38444        -0.000086     -0.000770      0.002482
      3.95495      5.46701     14.28403        -0.000388      0.002777      0.001617
      0.82426      2.87445      6.41564         0.002579      0.002915     -0.002543
      0.77659      2.44376     13.08595        -0.001547     -0.008491     -0.002283
      0.82363      2.83959     20.20123         0.000879     -0.000400     -0.001479
      1.94158      7.59314      3.89435         0.001004      0.001199     -0.000949
      1.99648      7.56428     10.79921        -0.010000     -0.004599     -0.001481
      1.94526      7.58568     17.72100        -0.000109      0.001093      0.002237
      2.90445      0.72231      2.93421         0.000261      0.001165      0.001104
      2.96497      0.74776      9.88688         0.000796     -0.000015     -0.001367
      2.87860      0.72221     16.75069         0.000882      0.000939     -0.001275
     -2.74797      6.14458      3.87438         0.001909      0.002356     -0.003903
     -2.75257      6.13761     10.77950         0.008673     -0.004989     -0.000151
     -2.75019      6.13857     17.71108        -0.000249     -0.000603      0.001251
      7.46706      2.14839      2.93707         0.000054      0.000046      0.001890
      7.36771      2.22320      9.85739        -0.000185      0.001925     -0.000061
      7.48054      2.18063     16.76458        -0.001424      0.000814      0.000925
      0.82700      2.76769      3.90993        -0.000576     -0.000212     -0.000667
      0.85533      2.99364     10.66490         0.003826      0.006264     -0.001609
      0.82592      2.82707     17.69599         0.001362      0.001489      0.001174
      3.95297      5.38332      2.94112         0.001667      0.001035      0.002171
      3.94293      5.43386      9.88707        -0.000449      0.005877     -0.002961
      3.94140      5.32691     16.78056        -0.000449     -0.003862     -0.000109
     -0.84156      4.01935      1.68442         0.001038      0.000914      0.000678
     -0.89334      4.07203      8.60096        -0.002999     -0.000010      0.001325
     -0.82281      4.00525     15.45093         0.002194      0.000172      0.000131
      5.61976      4.25637      5.13573         0.000966      0.001148     -0.000877
      5.69240      4.17822     12.04864        -0.001845     -0.000327     -0.000945
      5.62517      4.24202     18.96992        -0.000573     -0.000247      0.000753
      1.70925      5.51875      1.69084        -0.001443      0.001632      0.001057
      1.71927      5.55798      8.60663         0.003085      0.001400     -0.001719
      1.71224      5.54772     15.51903         0.000282      0.001692      0.001699
      3.05914      2.72355      5.15473        -0.002210      0.001373      0.000179
      3.06634      2.69281     11.99515         0.002123      0.000954     -0.000476
      3.06354      2.74371     18.94868        -0.000394      0.000868      0.000050
     -0.85870      6.99023      1.68203         0.001424     -0.001300      0.000218
     -0.84908      6.98133      8.63733         0.000799      0.001699     -0.000330
     -0.86619      6.99405     15.51610        -0.000965     -0.000077      0.001406
      5.64974      1.28439      5.14944         0.001111      0.000394      0.000692
      5.65768      1.25424     12.03768        -0.000694      0.001351     -0.000198
      5.63943      1.27977     18.95567        -0.000019      0.001209      0.000609
      5.02786      1.02942      1.64326         0.003768      0.002569     -0.000227
      4.99301      1.03704      8.46973        -0.002851      0.001725     -0.001662
      5.03976      1.02959     15.50231         0.000878      0.000930     -0.000629
     -0.24989      7.24767      5.09945         0.002397      0.002396      0.001447
     -0.15119      7.18990     12.04858        -0.005564      0.001073      0.006761
     -0.24682      7.23911     18.91416         0.001206      0.001230     -0.000024
      6.14997      3.83270      1.63404        -0.001885      0.002213     -0.000418
      6.12043      3.84233      8.45053         0.002414     -0.001996     -0.000829
      6.15260      3.86723     15.45972        -0.002111      0.002195     -0.001755
     -1.36763      4.41212      5.08710         0.002089     -0.000480      0.000447
     -1.35014      4.53578     12.12088         0.002505     -0.004846      0.005599
     -1.36900      4.43163     18.94072        -0.000629      0.000659      0.000653
      3.15229      3.39858      1.64102         0.000042     -0.001983      0.000103
      3.16317      3.44322      8.54299         0.001250      0.002287      0.001609
      3.10140      3.39240     15.41710        -0.001169     -0.000991     -0.003524
      1.62282      4.85038      5.10111         0.000505     -0.001067     -0.000245
      1.60508      4.75308     12.27537        -0.000977     -0.001573      0.005916
      1.61543      4.86253     18.94398        -0.000079     -0.001376      0.000832
      4.77667      8.26641      1.91311         0.000470      0.000859      0.000215
      4.73047      8.21552      9.10535        -0.002397     -0.002324      0.009983
      4.76660      8.26520     15.85699        -0.000388     -0.000028     -0.002324
      4.77812      8.25544      5.36651         0.001168      0.001141      0.000037
      0.07735      0.23651     11.85150        -0.009143     -0.019806     -0.003632
      4.77655      8.26447     19.16332        -0.000063      0.000164      0.001012
      1.19341      2.06527      1.66242         0.000459      0.000698      0.000185
      1.18398      2.03770      8.56189        -0.000656      0.000510      0.001455
      1.17054      2.02115     15.51896        -0.001008     -0.000676     -0.002042
      3.57591      6.19417      5.10176         0.000760      0.001374      0.000066
      3.55954      6.12594     12.12207        -0.000848      0.002397      0.000406
      3.57397      6.19047     18.96664         0.000082      0.000236      0.000149
      2.38512      8.26889      1.66264         0.000494      0.000862      0.000277
      7.10248      0.02390      8.53594        -0.002457      0.001004      0.003096
      7.18747      0.01043     15.54541        -0.000146     -0.000074      0.000371
     -2.38786      8.26614      5.09173         0.000871      0.001111      0.000198
     -2.16791      8.24462     12.04943        -0.003624     -0.000684      0.000401
     -2.37760      8.26839     18.95984         0.000223      0.000718     -0.000139
      5.96901      6.19518      1.65768         0.000332      0.000802      0.000229
     -3.45131      6.18510      8.51217         0.007716     -0.000925      0.001103
      5.94197      6.22362     15.53681        -0.000027      0.000623     -0.000032
      8.35665      2.05229      5.09602         0.000130      0.000645      0.000860
      7.97811      2.27242     12.04779         0.002496     -0.003331      0.001669
      8.35357      2.07037     18.96246        -0.000007      0.000352     -0.000190
      0.01289      5.51480      6.83545         0.001419      0.000578      0.000683
      0.00944      5.57996     13.85328        -0.000603      0.000102      0.001125
      0.00221      5.52070     20.69415         0.000255      0.001017      0.000622
      4.75630      2.78425      6.78626        -0.000285      0.003489     -0.000441
      4.74248      2.73389     13.78753        -0.000040      0.000004     -0.001998
      4.77181      2.74894     20.66572        -0.000021      0.000580      0.000170
      4.77904      2.75319      3.38196         0.000781      0.000878      0.000297
      4.75617      2.74647     10.25389         0.000675     -0.000016      0.001678
      4.77511      2.78211     17.25653        -0.000113      0.000876     -0.000436
     -0.00364      5.51344      3.36973         0.000148      0.001533      0.000444
      0.04904      5.44370     10.30350         0.000784      0.001914      0.003558
     -0.00298      5.49302     17.24359        -0.000170     -0.000177      0.000697
      3.67521      0.24805      1.67236        -0.001681      0.001898      0.001870
      3.65895      0.23330      8.59278        -0.005087      0.003980     -0.000803
      3.68448      0.25537     15.51607        -0.003679      0.000869      0.003885
      1.10541      8.02377      5.12819        -0.000123      0.003457      0.006683
      1.18377      8.00274     12.04300        -0.007743     -0.000276     -0.002055
      1.10571      8.02114     18.95561        -0.000408     -0.000530     -0.001158
      7.50132      3.04918      1.67222         0.003342      0.001719      0.001359
      7.47680      3.07741      8.56085         0.003757      0.000220     -0.001134
      7.49101      3.06794     15.49826         0.001854     -0.002554      0.001438
     -2.70955      5.20865      5.11009         0.001311      0.001240      0.005832
     -2.74118      5.25862     12.05294         0.001980     -0.002395     -0.005636
     -2.72106      5.21477     18.96221         0.002077      0.001639      0.000077
      3.15467      4.96061      1.67770         0.000529      0.002472      0.001827
      3.16732      5.00647      8.59481         0.002633      0.008739     -0.002752
      3.14149      4.95100     15.50879         0.000662      0.004944      0.001383
      1.61383      3.28819      5.14092         0.003098      0.001863      0.007239
      1.60923      3.21881     11.99859         0.001459      0.002801     -0.008485
      1.61669      3.29958     18.95118        -0.000935      0.000583     -0.000939
      4.76764      8.22844      6.34400         0.001000      0.000272     -0.003073
      0.40585      1.06335     12.36213        -0.001550     -0.006948     -0.016955
     -4.76943      8.27109     20.14214         0.000253      0.000605     -0.000509
      4.77679      8.26239      2.89135         0.000521      0.000911      0.001586
      0.12393      0.38608     10.85146        -0.009140     -0.021581     -0.026506
     -4.77551      8.27366     16.83646         0.000399      0.000965      0.004856
      4.39115      7.43840      9.60154        -0.010250     -0.030110     -0.010671
 -----------------------------------------------------------------------------------
    total drift:                                0.002771     -0.004546     -0.006270


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.69825943 eV

  energy  without entropy=     -941.69825943  energy(sigma->0) =     -941.69825943
 
 d Force = 0.2024634E-02[ 0.193E-02, 0.212E-02]  d Energy = 0.2038705E-02-0.141E-04
 d Force = 0.3866202E+00[ 0.385E+00, 0.389E+00]  d Ewald  = 0.3866838E+00-0.637E-04


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


    POTLOK:  cpu time    0.06: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.53056     -4.32434     -0.19812
     -4.32434    -51.40786      0.10497
     -0.19812      0.10497    -49.83787
  FORCES: max atom, RMS     0.035382    0.006285
  FORCE total and by dimension    0.072476    0.030110
  Stress total and by dimension   86.713882   51.407865
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.253E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.6064
 eigenvalue spectrum of G is  7.9536  7.9536  0.9120


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


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

 real space projection operators:
  total allocation   :      61452.65 KBytes
  max/ min on nodes  :       5758.71       4790.67

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.98: real time   13.05


----------------------------------------- Iteration   25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.50: real time    1.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.62

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.3440140E-02  (-0.3057949E+00)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8842522 magnetization 

 Broyden mixing:
  rms(total) = 0.33811E-01    rms(broyden)= 0.33572E-01
  rms(prec ) = 0.34552E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.14614933
  -Hartree energ DENC   =    -17321.44737013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94903781
  PAW double counting   =    101782.23808906  -101778.77541659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.58141079
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69481951 eV

  energy without entropy =     -941.69481951  energy(sigma->0) =     -941.69481951


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




----------------------------------------- Iteration   25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6429998E-02  (-0.7194117E-02)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841507 magnetization 

 Broyden mixing:
  rms(total) = 0.17850E-01    rms(broyden)= 0.17792E-01
  rms(prec ) = 0.18617E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9550
  0.9550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.14614933
  -Hartree energ DENC   =    -17321.40305995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94671311
  PAW double counting   =    101783.09169385  -101779.63361436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62523330
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70124951 eV

  energy without entropy =     -941.70124951  energy(sigma->0) =     -941.70124951


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




----------------------------------------- Iteration   25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  5065
 total energy-change (2. order) : 0.5380713E-03  (-0.2083716E-03)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841436 magnetization 

 Broyden mixing:
  rms(total) = 0.11211E-01    rms(broyden)= 0.11204E-01
  rms(prec ) = 0.11718E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6538
  1.0274  2.2803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.14614933
  -Hartree energ DENC   =    -17321.38590500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94651774
  PAW double counting   =    101782.14074439  -101778.68521745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63910227
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70071143 eV

  energy without entropy =     -941.70071143  energy(sigma->0) =     -941.70071143


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




----------------------------------------- Iteration   25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4257
 total energy-change (2. order) : 0.9472841E-04  (-0.1650351E-03)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8842018 magnetization 

 Broyden mixing:
  rms(total) = 0.34369E-02    rms(broyden)= 0.34318E-02
  rms(prec ) = 0.36561E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3942
  2.2630  0.9598  0.9598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.14614933
  -Hartree energ DENC   =    -17321.36910027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94721607
  PAW double counting   =    101780.32478359  -101776.87218975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65357749
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70061671 eV

  energy without entropy =     -941.70061671  energy(sigma->0) =     -941.70061671


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




----------------------------------------- Iteration   25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.52

 eigenvalue-minimisations  :  6201
 total energy-change (2. order) : 0.4512703E-04  (-0.9369656E-05)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841429 magnetization 

 Broyden mixing:
  rms(total) = 0.14580E-02    rms(broyden)= 0.14574E-02
  rms(prec ) = 0.15509E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3986
  2.3142  1.1854  1.1854  0.9095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.14614933
  -Hartree energ DENC   =    -17321.36749952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94720438
  PAW double counting   =    101780.32283507  -101776.86979826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65556440
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70057158 eV

  energy without entropy =     -941.70057158  energy(sigma->0) =     -941.70057158


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




----------------------------------------- Iteration   25(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.11: real time    1.11
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.52

 eigenvalue-minimisations  :  6224
 total energy-change (2. order) : 0.1664012E-06  (-0.5029684E-05)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8840222 magnetization 

 Broyden mixing:
  rms(total) = 0.69075E-03    rms(broyden)= 0.68985E-03
  rms(prec ) = 0.74037E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4612
  2.5006  1.0354  1.0354  1.3671  1.3671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.14614933
  -Hartree energ DENC   =    -17321.36790540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94734002
  PAW double counting   =    101780.27402458  -101776.82004766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65623410
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70057141 eV

  energy without entropy =     -941.70057141  energy(sigma->0) =     -941.70057141


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




----------------------------------------- Iteration   25(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.01: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5707
 total energy-change (2. order) :-0.9761134E-06  (-0.2207219E-05)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8840334 magnetization 

 Broyden mixing:
  rms(total) = 0.61852E-03    rms(broyden)= 0.61825E-03
  rms(prec ) = 0.66350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4416
  2.5949  2.0628  0.9821  0.9821  1.0139  1.0139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.14614933
  -Hartree energ DENC   =    -17321.36663374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94735262
  PAW double counting   =    101780.22548960  -101776.77070696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65832504
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70057239 eV

  energy without entropy =     -941.70057239  energy(sigma->0) =     -941.70057239


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




----------------------------------------- Iteration   25(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  4833
 total energy-change (2. order) : 0.4191534E-06  (-0.8840707E-06)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8840334 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.14614933
  -Hartree energ DENC   =    -17321.36798390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94748141
  PAW double counting   =    101780.23640450  -101776.78090156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65782356
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70057197 eV

  energy without entropy =     -941.70057197  energy(sigma->0) =     -941.70057197


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




 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 -71.2493       2 -71.6339       3 -71.5810       4 -71.3777       5 -71.7985
       6 -71.2410       7 -71.2383       8 -71.6228       9 -71.6116      10 -71.4145
      11 -71.7515      12 -71.2557      13 -71.2516      14 -71.5234      15 -71.5909
      16 -71.3798      17 -72.0864      18 -71.2404      19 -71.3353      20 -71.8045
      21 -71.3066      22 -71.2352      23 -71.6494      24 -71.4503      25 -71.3471
      26 -71.7231      27 -71.3165      28 -71.2267      29 -71.7086      30 -71.4326
      31 -71.3359      32 -71.7558      33 -71.3204      34 -71.2375      35 -71.7184
      36 -71.4496      37 -71.4660      38 -71.8172      39 -71.7826      40 -71.6122
      41 -72.0439      42 -71.5169      43 -71.4714      44 -71.7572      45 -71.7457
      46 -71.6182      47 -71.9711      48 -71.5137      49 -71.4700      50 -71.8183
      51 -71.7752      52 -71.5894      53 -72.1147      54 -71.5007      55 -71.4450
      56 -71.8671      57 -71.7102      58 -71.5640      59 -72.1291      60 -71.4871
      61 -71.4408      62 -71.8234      63 -71.6976      64 -71.5603      65 -72.0555
      66 -71.4974      67 -71.4504      68 -71.7772      69 -71.7354      70 -71.5765
      71 -72.0512      72 -71.4922      73 -70.9220      74 -71.4994      75 -71.0897
      76 -71.0842      77 -73.4441      78 -70.9735      79 -44.3468      80 -44.9283
      81 -44.6920      82 -44.4516      83 -45.2596      84 -44.3764      85 -44.3171
      86 -44.7462      87 -44.5244      88 -44.4637      89 -44.9478      90 -44.3791
      91 -44.3192      92 -44.8224      93 -44.5346      94 -44.4494      95 -45.0797
      96 -44.3680      97 -44.8666      98 -44.9055      99 -44.6449     100 -44.7187
     101 -45.0317     102 -44.5662     103 -44.7112     104 -45.0857     105 -44.8068
     106 -44.6174     107 -45.0461     108 -44.7269     109 -86.2844     110 -86.6714
     111 -86.5551     112 -86.4000     113 -86.8815     114 -86.3203     115 -86.2801
     116 -86.6675     117 -86.5627     118 -86.4172     119 -86.8177     120 -86.3310
     121 -86.2877     122 -86.6383     123 -86.5630     124 -86.4154     125 -86.9057
     126 -86.3287     127 -35.8383     128 -36.6604     129 -35.6918     130 -35.6503
     131 -36.4161     132 -35.7172     133 -36.2569
 
 
 
 E-fermi :   2.2577     XC(G=0): -10.0015     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3735      2.00000
      2     -36.2242      2.00000
      3     -36.1962      2.00000
      4     -36.1602      2.00000
      5     -36.1472      2.00000
      6     -36.0878      2.00000
      7     -36.0414      2.00000
      8     -36.0386      2.00000
      9     -35.9749      2.00000
     10     -35.9461      2.00000
     11     -35.9164      2.00000
     12     -35.8737      2.00000
     13     -35.8515      2.00000
     14     -35.8451      2.00000
     15     -35.8187      2.00000
     16     -35.8112      2.00000
     17     -35.7589      2.00000
     18     -35.7339      2.00000
     19     -35.6855      2.00000
     20     -35.6607      2.00000
     21     -35.6509      2.00000
     22     -35.5876      2.00000
     23     -35.5761      2.00000
     24     -35.5732      2.00000
     25     -35.5039      2.00000
     26     -35.5007      2.00000
     27     -35.4927      2.00000
     28     -35.4695      2.00000
     29     -35.4446      2.00000
     30     -35.4415      2.00000
     31     -18.6270      2.00000
     32     -18.5682      2.00000
     33     -18.5424      2.00000
     34     -18.4052      2.00000
     35     -18.3646      2.00000
     36     -18.2990      2.00000
     37     -18.2739      2.00000
     38     -18.2412      2.00000
     39     -18.2343      2.00000
     40     -18.1746      2.00000
     41     -18.1343      2.00000
     42     -18.0851      2.00000
     43     -18.0736      2.00000
     44     -18.0676      2.00000
     45     -18.0118      2.00000
     46     -18.0049      2.00000
     47     -17.9794      2.00000
     48     -17.8978      2.00000
     49     -17.8950      2.00000
     50     -17.6718      2.00000
     51     -17.5654      2.00000
     52     -17.5176      2.00000
     53     -17.5119      2.00000
     54     -17.4729      2.00000
     55     -17.4317      2.00000
     56     -17.4132      2.00000
     57     -17.3936      2.00000
     58     -17.3575      2.00000
     59     -17.3415      2.00000
     60     -17.3195      2.00000
     61     -17.2994      2.00000
     62     -17.2919      2.00000
     63     -17.2832      2.00000
     64     -17.2614      2.00000
     65     -17.2420      2.00000
     66     -17.2328      2.00000
     67     -17.1966      2.00000
     68     -17.1764      2.00000
     69     -17.1742      2.00000
     70     -17.1593      2.00000
     71     -17.1545      2.00000
     72     -17.1464      2.00000
     73     -17.1361      2.00000
     74     -17.1337      2.00000
     75     -17.1145      2.00000
     76     -17.1014      2.00000
     77     -17.0879      2.00000
     78     -17.0779      2.00000
     79     -17.0599      2.00000
     80     -17.0550      2.00000
     81     -17.0508      2.00000
     82     -17.0305      2.00000
     83     -17.0174      2.00000
     84     -17.0076      2.00000
     85     -17.0060      2.00000
     86     -16.9872      2.00000
     87     -16.9821      2.00000
     88     -16.9746      2.00000
     89     -16.9647      2.00000
     90     -16.9615      2.00000
     91     -16.9542      2.00000
     92     -16.9461      2.00000
     93     -16.9413      2.00000
     94     -16.9271      2.00000
     95     -16.9095      2.00000
     96     -16.9015      2.00000
     97     -16.8833      2.00000
     98     -16.8762      2.00000
     99     -16.8703      2.00000
    100     -16.8580      2.00000
    101     -16.8433      2.00000
    102     -16.8417      2.00000
    103     -16.8291      2.00000
    104     -16.8262      2.00000
    105     -16.8168      2.00000
    106     -16.8085      2.00000
    107     -16.7998      2.00000
    108     -16.7869      2.00000
    109     -16.7796      2.00000
    110     -16.7576      2.00000
    111     -16.7491      2.00000
    112     -16.7377      2.00000
    113     -16.7159      2.00000
    114     -16.7137      2.00000
    115     -16.7112      2.00000
    116     -16.7064      2.00000
    117     -16.6922      2.00000
    118     -16.6896      2.00000
    119     -16.6733      2.00000
    120     -16.6611      2.00000
    121     -16.6461      2.00000
    122     -16.6330      2.00000
    123     -16.6110      2.00000
    124     -16.6070      2.00000
    125     -16.6016      2.00000
    126     -16.5882      2.00000
    127     -16.5779      2.00000
    128     -16.5745      2.00000
    129     -16.5549      2.00000
    130     -16.5533      2.00000
    131     -16.5397      2.00000
    132     -16.4994      2.00000
    133     -16.4979      2.00000
    134     -16.4670      2.00000
    135     -16.4305      2.00000
    136     -16.4299      2.00000
    137     -16.4120      2.00000
    138     -16.3641      2.00000
    139     -16.3560      2.00000
    140     -15.7525      2.00000
    141     -15.6866      2.00000
    142     -15.6744      2.00000
    143     -15.6440      2.00000
    144     -15.5615      2.00000
    145     -15.5085      2.00000
    146     -15.4675      2.00000
    147     -15.4628      2.00000
    148     -15.4439      2.00000
    149     -15.4380      2.00000
    150     -15.4079      2.00000
    151     -15.3819      2.00000
    152     -15.3520      2.00000
    153     -15.3475      2.00000
    154     -15.3440      2.00000
    155     -15.3325      2.00000
    156     -15.3279      2.00000
    157     -15.2932      2.00000
    158     -15.2699      2.00000
    159     -15.2658      2.00000
    160     -15.2357      2.00000
    161     -15.2064      2.00000
    162     -15.1924      2.00000
    163     -15.1887      2.00000
    164     -15.1836      2.00000
    165     -15.1817      2.00000
    166     -15.1634      2.00000
    167     -15.1460      2.00000
    168     -15.1343      2.00000
    169     -15.1278      2.00000
    170     -15.1199      2.00000
    171     -15.1020      2.00000
    172     -15.0989      2.00000
    173     -15.0765      2.00000
    174     -15.0701      2.00000
    175     -15.0692      2.00000
    176     -15.0190      2.00000
    177     -15.0047      2.00000
    178     -15.0032      2.00000
    179     -14.9830      2.00000
    180     -14.9747      2.00000
    181     -14.9714      2.00000
    182     -14.9421      2.00000
    183     -14.9387      2.00000
    184     -14.9337      2.00000
    185     -14.9298      2.00000
    186     -14.9034      2.00000
    187     -14.8771      2.00000
    188     -14.8712      2.00000
    189     -14.8415      2.00000
    190     -14.8385      2.00000
    191     -14.8368      2.00000
    192     -14.7750      2.00000
    193     -14.7706      2.00000
    194     -14.7557      2.00000
    195     -14.6576      2.00000
    196     -14.6378      2.00000
    197     -14.5373      2.00000
    198     -14.4698      2.00000
    199      -6.2179      2.00000
    200      -5.4900      2.00000
    201      -5.2182      2.00000
    202      -5.1768      2.00000
    203      -5.1695      2.00000
    204      -5.1054      2.00000
    205      -5.0135      2.00000
    206      -4.9938      2.00000
    207      -4.9562      2.00000
    208      -4.9092      2.00000
    209      -4.8993      2.00000
    210      -4.8260      2.00000
    211      -4.7740      2.00000
    212      -4.7604      2.00000
    213      -4.6782      2.00000
    214      -4.6714      2.00000
    215      -4.6564      2.00000
    216      -4.6030      2.00000
    217      -4.6014      2.00000
    218      -3.3660      2.00000
    219      -3.3200      2.00000
    220      -3.2932      2.00000
    221      -3.2256      2.00000
    222      -3.1530      2.00000
    223      -3.1004      2.00000
    224      -3.0833      2.00000
    225      -3.0578      2.00000
    226      -3.0526      2.00000
    227      -2.9784      2.00000
    228      -2.9666      2.00000
    229      -2.9602      2.00000
    230      -2.9303      2.00000
    231      -2.9170      2.00000
    232      -2.9025      2.00000
    233      -2.8739      2.00000
    234      -2.8575      2.00000
    235      -2.8531      2.00000
    236      -2.8330      2.00000
    237      -2.8152      2.00000
    238      -2.7977      2.00000
    239      -2.7848      2.00000
    240      -2.7743      2.00000
    241      -2.7647      2.00000
    242      -2.7495      2.00000
    243      -2.7289      2.00000
    244      -2.7102      2.00000
    245      -2.6761      2.00000
    246      -2.6609      2.00000
    247      -2.6427      2.00000
    248      -2.6386      2.00000
    249      -2.6272      2.00000
    250      -2.6148      2.00000
    251      -2.6008      2.00000
    252      -2.5918      2.00000
    253      -2.5498      2.00000
    254      -2.5293      2.00000
    255      -2.5180      2.00000
    256      -2.5113      2.00000
    257      -2.4956      2.00000
    258      -2.4789      2.00000
    259      -2.4619      2.00000
    260      -2.4537      2.00000
    261      -2.3967      2.00000
    262      -2.3815      2.00000
    263      -2.3794      2.00000
    264      -2.3579      2.00000
    265      -2.3532      2.00000
    266      -2.3337      2.00000
    267      -2.3078      2.00000
    268      -2.2951      2.00000
    269      -2.2880      2.00000
    270      -2.2077      2.00000
    271      -2.2034      2.00000
    272      -2.1980      2.00000
    273      -2.1783      2.00000
    274      -2.1743      2.00000
    275      -2.1708      2.00000
    276      -1.9476      2.00000
    277      -1.6408      2.00000
    278      -1.3344      2.00000
    279      -1.2740      2.00000
    280      -1.2469      2.00000
    281      -1.0755      2.00000
    282      -1.0674      2.00000
    283      -1.0120      2.00000
    284      -0.9638      2.00000
    285      -0.9199      2.00000
    286      -0.9143      2.00000
    287      -0.8828      2.00000
    288      -0.8660      2.00000
    289      -0.8498      2.00000
    290      -0.8258      2.00000
    291      -0.7593      2.00000
    292      -0.7521      2.00000
    293      -0.7176      2.00000
    294      -0.7126      2.00000
    295      -0.6803      2.00000
    296      -0.6518      2.00000
    297      -0.6412      2.00000
    298      -0.6256      2.00000
    299      -0.6084      2.00000
    300      -0.5894      2.00000
    301      -0.5745      2.00000
    302      -0.5640      2.00000
    303      -0.5542      2.00000
    304      -0.5366      2.00000
    305      -0.5182      2.00000
    306      -0.4970      2.00000
    307      -0.4531      2.00000
    308      -0.4363      2.00000
    309      -0.4131      2.00000
    310      -0.4084      2.00000
    311      -0.4028      2.00000
    312      -0.3907      2.00000
    313      -0.3855      2.00000
    314      -0.3770      2.00000
    315      -0.3704      2.00000
    316      -0.3539      2.00000
    317      -0.3190      2.00000
    318      -0.3102      2.00000
    319      -0.2942      2.00000
    320      -0.2843      2.00000
    321      -0.2668      2.00000
    322      -0.2592      2.00000
    323      -0.2318      2.00000
    324      -0.2276      2.00000
    325      -0.1925      2.00000
    326      -0.1841      2.00000
    327      -0.1352      2.00000
    328      -0.1294      2.00000
    329      -0.1199      2.00000
    330      -0.1131      2.00000
    331      -0.1020      2.00000
    332      -0.0968      2.00000
    333      -0.0769      2.00000
    334      -0.0657      2.00000
    335      -0.0367      2.00000
    336      -0.0076      2.00000
    337       0.0001      2.00000
    338       0.0196      2.00000
    339       0.0612      2.00000
    340       0.0727      2.00000
    341       0.0935      2.00000
    342       0.1460      2.00000
    343       0.1531      2.00000
    344       0.1600      2.00000
    345       0.1745      2.00000
    346       0.2076      2.00000
    347       0.2209      2.00000
    348       0.2268      2.00000
    349       0.2608      2.00000
    350       0.2661      2.00000
    351       0.2707      2.00000
    352       0.2744      2.00000
    353       0.2829      2.00000
    354       0.3081      2.00000
    355       0.3609      2.00000
    356       0.3671      2.00000
    357       0.3758      2.00000
    358       0.3897      2.00000
    359       0.4000      2.00000
    360       0.4312      2.00000
    361       0.4380      2.00000
    362       0.4443      2.00000
    363       0.5069      2.00000
    364       0.5107      2.00000
    365       0.5568      2.00000
    366       0.6344      2.00000
    367       0.6372      2.00000
    368       0.7366      2.00000
    369       0.7670      2.00000
    370       0.7923      2.00000
    371       0.8796      2.00000
    372       0.9022      2.00000
    373       0.9231      2.00000
    374       0.9799      2.00000
    375       0.9948      2.00000
    376       1.0045      2.00000
    377       1.0235      2.00000
    378       1.0316      2.00000
    379       1.0611      2.00000
    380       1.0629      2.00000
    381       1.0892      2.00000
    382       1.1063      2.00000
    383       1.1315      2.00000
    384       1.1543      2.00000
    385       1.1658      2.00000
    386       1.1724      2.00000
    387       1.1902      2.00000
    388       1.1978      2.00000
    389       1.2086      2.00000
    390       1.2294      2.00000
    391       1.2512      2.00000
    392       1.2759      2.00000
    393       1.2825      2.00000
    394       1.2987      2.00000
    395       1.3077      2.00000
    396       1.3123      2.00000
    397       1.3341      2.00000
    398       1.3592      2.00000
    399       1.3977      2.00000
    400       1.4144      2.00000
    401       1.4260      2.00000
    402       1.4403      2.00000
    403       1.4477      2.00000
    404       1.4674      2.00000
    405       1.4714      2.00000
    406       1.4756      2.00000
    407       1.4972      2.00000
    408       1.5112      2.00000
    409       1.5210      2.00000
    410       1.5584      2.00000
    411       1.5662      2.00000
    412       1.5746      2.00000
    413       1.6013      2.00000
    414       1.6107      2.00000
    415       1.6249      2.00000
    416       1.6398      2.00000
    417       1.6585      2.00000
    418       1.6870      2.00000
    419       1.7051      2.00000
    420       1.7244      2.00000
    421       1.7283      2.00000
    422       1.7581      2.00000
    423       1.7636      2.00000
    424       1.8225      2.00000
    425       1.8289      2.00000
    426       1.8454      2.00000
    427       1.8993      2.00000
    428       1.9003      2.00000
    429       1.9243      2.00000
    430       1.9758      2.00000
    431       1.9816      2.00000
    432       1.9953      2.00000
    433       7.0246      0.00000
    434       7.6772      0.00000
    435       7.7339      0.00000
    436       8.1183      0.00000
    437       8.1599      0.00000
    438       8.2580      0.00000
    439       8.3584      0.00000
    440       8.4177      0.00000
    441       8.4355      0.00000
    442       8.4877      0.00000
    443       8.5141      0.00000
    444       8.5413      0.00000
    445       8.5687      0.00000
    446       8.5909      0.00000
    447       8.6095      0.00000
    448       8.6388      0.00000
    449       8.7005      0.00000
    450       8.7060      0.00000
    451       8.7352      0.00000
    452       8.7512      0.00000
    453       8.7705      0.00000
    454       8.8022      0.00000
    455       8.8379      0.00000
    456       8.8521      0.00000
    457       8.8806      0.00000
    458       8.8913      0.00000
    459       8.9183      0.00000
    460       8.9289      0.00000
    461       8.9332      0.00000
    462       8.9379      0.00000
    463       8.9635      0.00000
    464       8.9718      0.00000
    465       8.9877      0.00000
    466       8.9957      0.00000
    467       9.0312      0.00000
    468       9.0498      0.00000
    469       9.0740      0.00000
    470       9.1053      0.00000
    471       9.1337      0.00000
    472       9.1796      0.00000
    473       9.1906      0.00000
    474       9.2107      0.00000
    475       9.2165      0.00000
    476       9.2295      0.00000
    477       9.2330      0.00000
    478       9.2611      0.00000
    479       9.2701      0.00000
    480       9.2909      0.00000
    481       9.2977      0.00000
    482       9.3022      0.00000
    483       9.3129      0.00000
    484       9.3266      0.00000
    485       9.3553      0.00000
    486       9.3827      0.00000
    487       9.3905      0.00000
    488       9.4155      0.00000
    489       9.4324      0.00000
    490       9.4429      0.00000
    491       9.4625      0.00000
    492       9.4674      0.00000
    493       9.4799      0.00000
    494       9.4841      0.00000
    495       9.5046      0.00000
    496       9.5170      0.00000
    497       9.5261      0.00000
    498       9.5534      0.00000
    499       9.5614      0.00000
    500       9.5881      0.00000
    501       9.6107      0.00000
    502       9.6169      0.00000
    503       9.6259      0.00000
    504       9.6397      0.00000
    505       9.6528      0.00000
    506       9.6647      0.00000
    507       9.6778      0.00000
    508       9.6795      0.00000
    509       9.6876      0.00000
    510       9.7156      0.00000
    511       9.7227      0.00000
    512       9.7331      0.00000
    513       9.7599      0.00000
    514       9.7631      0.00000
    515       9.7804      0.00000
    516       9.7970      0.00000
    517       9.8054      0.00000
    518       9.8093      0.00000
    519       9.8275      0.00000
    520       9.8453      0.00000
    521       9.8526      0.00000
    522       9.8718      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3735      2.00000
      2     -36.2241      2.00000
      3     -36.1962      2.00000
      4     -36.1602      2.00000
      5     -36.1472      2.00000
      6     -36.0878      2.00000
      7     -36.0414      2.00000
      8     -36.0386      2.00000
      9     -35.9749      2.00000
     10     -35.9461      2.00000
     11     -35.9164      2.00000
     12     -35.8737      2.00000
     13     -35.8515      2.00000
     14     -35.8451      2.00000
     15     -35.8187      2.00000
     16     -35.8112      2.00000
     17     -35.7589      2.00000
     18     -35.7339      2.00000
     19     -35.6855      2.00000
     20     -35.6607      2.00000
     21     -35.6509      2.00000
     22     -35.5876      2.00000
     23     -35.5761      2.00000
     24     -35.5732      2.00000
     25     -35.5039      2.00000
     26     -35.5007      2.00000
     27     -35.4926      2.00000
     28     -35.4695      2.00000
     29     -35.4446      2.00000
     30     -35.4415      2.00000
     31     -18.6577      2.00000
     32     -18.5915      2.00000
     33     -18.5015      2.00000
     34     -18.4323      2.00000
     35     -18.3513      2.00000
     36     -18.3257      2.00000
     37     -18.2678      2.00000
     38     -18.2433      2.00000
     39     -18.2026      2.00000
     40     -18.1593      2.00000
     41     -18.1092      2.00000
     42     -18.0850      2.00000
     43     -18.0788      2.00000
     44     -18.0520      2.00000
     45     -18.0268      2.00000
     46     -18.0080      2.00000
     47     -17.9754      2.00000
     48     -17.9195      2.00000
     49     -17.8656      2.00000
     50     -17.6291      2.00000
     51     -17.5985      2.00000
     52     -17.5058      2.00000
     53     -17.4905      2.00000
     54     -17.4668      2.00000
     55     -17.4488      2.00000
     56     -17.4320      2.00000
     57     -17.3837      2.00000
     58     -17.3615      2.00000
     59     -17.3318      2.00000
     60     -17.3173      2.00000
     61     -17.3075      2.00000
     62     -17.2792      2.00000
     63     -17.2686      2.00000
     64     -17.2560      2.00000
     65     -17.2332      2.00000
     66     -17.2236      2.00000
     67     -17.2063      2.00000
     68     -17.2043      2.00000
     69     -17.1796      2.00000
     70     -17.1638      2.00000
     71     -17.1554      2.00000
     72     -17.1468      2.00000
     73     -17.1383      2.00000
     74     -17.1313      2.00000
     75     -17.1178      2.00000
     76     -17.1115      2.00000
     77     -17.1045      2.00000
     78     -17.0778      2.00000
     79     -17.0682      2.00000
     80     -17.0590      2.00000
     81     -17.0566      2.00000
     82     -17.0324      2.00000
     83     -17.0279      2.00000
     84     -17.0182      2.00000
     85     -17.0040      2.00000
     86     -16.9900      2.00000
     87     -16.9834      2.00000
     88     -16.9786      2.00000
     89     -16.9693      2.00000
     90     -16.9626      2.00000
     91     -16.9520      2.00000
     92     -16.9429      2.00000
     93     -16.9376      2.00000
     94     -16.9277      2.00000
     95     -16.9146      2.00000
     96     -16.9010      2.00000
     97     -16.8900      2.00000
     98     -16.8786      2.00000
     99     -16.8593      2.00000
    100     -16.8456      2.00000
    101     -16.8428      2.00000
    102     -16.8371      2.00000
    103     -16.8349      2.00000
    104     -16.8234      2.00000
    105     -16.8203      2.00000
    106     -16.8089      2.00000
    107     -16.7988      2.00000
    108     -16.7751      2.00000
    109     -16.7692      2.00000
    110     -16.7650      2.00000
    111     -16.7504      2.00000
    112     -16.7410      2.00000
    113     -16.7324      2.00000
    114     -16.7241      2.00000
    115     -16.7170      2.00000
    116     -16.7135      2.00000
    117     -16.7039      2.00000
    118     -16.6815      2.00000
    119     -16.6663      2.00000
    120     -16.6547      2.00000
    121     -16.6312      2.00000
    122     -16.6273      2.00000
    123     -16.6096      2.00000
    124     -16.6050      2.00000
    125     -16.6007      2.00000
    126     -16.5867      2.00000
    127     -16.5842      2.00000
    128     -16.5719      2.00000
    129     -16.5590      2.00000
    130     -16.5506      2.00000
    131     -16.5381      2.00000
    132     -16.5127      2.00000
    133     -16.4862      2.00000
    134     -16.4722      2.00000
    135     -16.4435      2.00000
    136     -16.4153      2.00000
    137     -16.3970      2.00000
    138     -16.3776      2.00000
    139     -16.3586      2.00000
    140     -15.7472      2.00000
    141     -15.6993      2.00000
    142     -15.6781      2.00000
    143     -15.6042      2.00000
    144     -15.5514      2.00000
    145     -15.5127      2.00000
    146     -15.4940      2.00000
    147     -15.4794      2.00000
    148     -15.4427      2.00000
    149     -15.4164      2.00000
    150     -15.4091      2.00000
    151     -15.3863      2.00000
    152     -15.3757      2.00000
    153     -15.3583      2.00000
    154     -15.3380      2.00000
    155     -15.3244      2.00000
    156     -15.3123      2.00000
    157     -15.2898      2.00000
    158     -15.2716      2.00000
    159     -15.2586      2.00000
    160     -15.2351      2.00000
    161     -15.2208      2.00000
    162     -15.2126      2.00000
    163     -15.1993      2.00000
    164     -15.1896      2.00000
    165     -15.1790      2.00000
    166     -15.1545      2.00000
    167     -15.1514      2.00000
    168     -15.1446      2.00000
    169     -15.1279      2.00000
    170     -15.1201      2.00000
    171     -15.0962      2.00000
    172     -15.0808      2.00000
    173     -15.0698      2.00000
    174     -15.0628      2.00000
    175     -15.0589      2.00000
    176     -15.0503      2.00000
    177     -15.0245      2.00000
    178     -15.0131      2.00000
    179     -15.0062      2.00000
    180     -14.9794      2.00000
    181     -14.9639      2.00000
    182     -14.9554      2.00000
    183     -14.9396      2.00000
    184     -14.9259      2.00000
    185     -14.9009      2.00000
    186     -14.8975      2.00000
    187     -14.8766      2.00000
    188     -14.8647      2.00000
    189     -14.8433      2.00000
    190     -14.8379      2.00000
    191     -14.8038      2.00000
    192     -14.7841      2.00000
    193     -14.7680      2.00000
    194     -14.7465      2.00000
    195     -14.6433      2.00000
    196     -14.6276      2.00000
    197     -14.5263      2.00000
    198     -14.4740      2.00000
    199      -6.2277      2.00000
    200      -5.3797      2.00000
    201      -5.2811      2.00000
    202      -5.1957      2.00000
    203      -5.1253      2.00000
    204      -5.0498      2.00000
    205      -5.0271      2.00000
    206      -4.9966      2.00000
    207      -4.9506      2.00000
    208      -4.9165      2.00000
    209      -4.9054      2.00000
    210      -4.8226      2.00000
    211      -4.8019      2.00000
    212      -4.7784      2.00000
    213      -4.7140      2.00000
    214      -4.6850      2.00000
    215      -4.6669      2.00000
    216      -4.6139      2.00000
    217      -4.5466      2.00000
    218      -3.5785      2.00000
    219      -3.4305      2.00000
    220      -3.3402      2.00000
    221      -3.2587      2.00000
    222      -3.1579      2.00000
    223      -3.1448      2.00000
    224      -3.1211      2.00000
    225      -3.1069      2.00000
    226      -3.0749      2.00000
    227      -3.0311      2.00000
    228      -3.0061      2.00000
    229      -2.9773      2.00000
    230      -2.9745      2.00000
    231      -2.9509      2.00000
    232      -2.9229      2.00000
    233      -2.9084      2.00000
    234      -2.8740      2.00000
    235      -2.8437      2.00000
    236      -2.8332      2.00000
    237      -2.8123      2.00000
    238      -2.7969      2.00000
    239      -2.7665      2.00000
    240      -2.7596      2.00000
    241      -2.7489      2.00000
    242      -2.7408      2.00000
    243      -2.7185      2.00000
    244      -2.7051      2.00000
    245      -2.6818      2.00000
    246      -2.6711      2.00000
    247      -2.6489      2.00000
    248      -2.6219      2.00000
    249      -2.6090      2.00000
    250      -2.6026      2.00000
    251      -2.5833      2.00000
    252      -2.5615      2.00000
    253      -2.5427      2.00000
    254      -2.5298      2.00000
    255      -2.5165      2.00000
    256      -2.5138      2.00000
    257      -2.4954      2.00000
    258      -2.4497      2.00000
    259      -2.4407      2.00000
    260      -2.4021      2.00000
    261      -2.3906      2.00000
    262      -2.3827      2.00000
    263      -2.3648      2.00000
    264      -2.3339      2.00000
    265      -2.3222      2.00000
    266      -2.2890      2.00000
    267      -2.2661      2.00000
    268      -2.2414      2.00000
    269      -2.2266      2.00000
    270      -2.2212      2.00000
    271      -2.1795      2.00000
    272      -2.1462      2.00000
    273      -2.1259      2.00000
    274      -2.0979      2.00000
    275      -2.0654      2.00000
    276      -1.9477      2.00000
    277      -1.6346      2.00000
    278      -1.3244      2.00000
    279      -1.1980      2.00000
    280      -1.0782      2.00000
    281      -1.0746      2.00000
    282      -1.0132      2.00000
    283      -0.9740      2.00000
    284      -0.9501      2.00000
    285      -0.9203      2.00000
    286      -0.8680      2.00000
    287      -0.8254      2.00000
    288      -0.8119      2.00000
    289      -0.8099      2.00000
    290      -0.7739      2.00000
    291      -0.7694      2.00000
    292      -0.7422      2.00000
    293      -0.7176      2.00000
    294      -0.7126      2.00000
    295      -0.6759      2.00000
    296      -0.6661      2.00000
    297      -0.6581      2.00000
    298      -0.6337      2.00000
    299      -0.6163      2.00000
    300      -0.6035      2.00000
    301      -0.5910      2.00000
    302      -0.5726      2.00000
    303      -0.5535      2.00000
    304      -0.5307      2.00000
    305      -0.5146      2.00000
    306      -0.4884      2.00000
    307      -0.4818      2.00000
    308      -0.4540      2.00000
    309      -0.4460      2.00000
    310      -0.4244      2.00000
    311      -0.3942      2.00000
    312      -0.3937      2.00000
    313      -0.3691      2.00000
    314      -0.3659      2.00000
    315      -0.3554      2.00000
    316      -0.3279      2.00000
    317      -0.3194      2.00000
    318      -0.3136      2.00000
    319      -0.3035      2.00000
    320      -0.2942      2.00000
    321      -0.2631      2.00000
    322      -0.2421      2.00000
    323      -0.2359      2.00000
    324      -0.2275      2.00000
    325      -0.2176      2.00000
    326      -0.2056      2.00000
    327      -0.1798      2.00000
    328      -0.1596      2.00000
    329      -0.1537      2.00000
    330      -0.1326      2.00000
    331      -0.1264      2.00000
    332      -0.1087      2.00000
    333      -0.0757      2.00000
    334      -0.0618      2.00000
    335      -0.0516      2.00000
    336      -0.0159      2.00000
    337       0.0017      2.00000
    338       0.0096      2.00000
    339       0.0339      2.00000
    340       0.0401      2.00000
    341       0.0534      2.00000
    342       0.0809      2.00000
    343       0.0908      2.00000
    344       0.1134      2.00000
    345       0.1514      2.00000
    346       0.1579      2.00000
    347       0.1953      2.00000
    348       0.2071      2.00000
    349       0.2164      2.00000
    350       0.2313      2.00000
    351       0.2478      2.00000
    352       0.2764      2.00000
    353       0.2928      2.00000
    354       0.3224      2.00000
    355       0.3282      2.00000
    356       0.3704      2.00000
    357       0.4054      2.00000
    358       0.4134      2.00000
    359       0.4466      2.00000
    360       0.4616      2.00000
    361       0.4768      2.00000
    362       0.5151      2.00000
    363       0.5360      2.00000
    364       0.5700      2.00000
    365       0.6232      2.00000
    366       0.6714      2.00000
    367       0.6910      2.00000
    368       0.7062      2.00000
    369       0.7107      2.00000
    370       0.7418      2.00000
    371       0.8233      2.00000
    372       0.8884      2.00000
    373       0.9167      2.00000
    374       0.9523      2.00000
    375       0.9800      2.00000
    376       0.9853      2.00000
    377       1.0445      2.00000
    378       1.0638      2.00000
    379       1.0701      2.00000
    380       1.0870      2.00000
    381       1.1093      2.00000
    382       1.1208      2.00000
    383       1.1329      2.00000
    384       1.1665      2.00000
    385       1.1956      2.00000
    386       1.2106      2.00000
    387       1.2185      2.00000
    388       1.2370      2.00000
    389       1.2460      2.00000
    390       1.2612      2.00000
    391       1.2692      2.00000
    392       1.2806      2.00000
    393       1.2954      2.00000
    394       1.3154      2.00000
    395       1.3213      2.00000
    396       1.3278      2.00000
    397       1.3486      2.00000
    398       1.3685      2.00000
    399       1.3932      2.00000
    400       1.4027      2.00000
    401       1.4070      2.00000
    402       1.4234      2.00000
    403       1.4425      2.00000
    404       1.4520      2.00000
    405       1.4599      2.00000
    406       1.4612      2.00000
    407       1.4850      2.00000
    408       1.4991      2.00000
    409       1.5079      2.00000
    410       1.5144      2.00000
    411       1.5574      2.00000
    412       1.5598      2.00000
    413       1.5832      2.00000
    414       1.5865      2.00000
    415       1.6009      2.00000
    416       1.6146      2.00000
    417       1.6250      2.00000
    418       1.6458      2.00000
    419       1.6773      2.00000
    420       1.7089      2.00000
    421       1.7217      2.00000
    422       1.7412      2.00000
    423       1.7475      2.00000
    424       1.7612      2.00000
    425       1.7693      2.00000
    426       1.7984      2.00000
    427       1.8287      2.00000
    428       1.8815      2.00000
    429       1.9226      2.00000
    430       1.9346      2.00000
    431       1.9935      2.00000
    432       2.0296      2.00000
    433       7.6062      0.00000
    434       7.9558      0.00000
    435       8.0508      0.00000
    436       8.1053      0.00000
    437       8.1859      0.00000
    438       8.2129      0.00000
    439       8.2892      0.00000
    440       8.3919      0.00000
    441       8.4038      0.00000
    442       8.4507      0.00000
    443       8.4763      0.00000
    444       8.5055      0.00000
    445       8.5479      0.00000
    446       8.6038      0.00000
    447       8.6044      0.00000
    448       8.6440      0.00000
    449       8.6526      0.00000
    450       8.6729      0.00000
    451       8.6981      0.00000
    452       8.7501      0.00000
    453       8.7717      0.00000
    454       8.8031      0.00000
    455       8.8075      0.00000
    456       8.8197      0.00000
    457       8.8474      0.00000
    458       8.8680      0.00000
    459       8.8891      0.00000
    460       8.9141      0.00000
    461       8.9216      0.00000
    462       8.9687      0.00000
    463       8.9874      0.00000
    464       8.9987      0.00000
    465       9.0183      0.00000
    466       9.0534      0.00000
    467       9.0792      0.00000
    468       9.0889      0.00000
    469       9.1101      0.00000
    470       9.1224      0.00000
    471       9.1504      0.00000
    472       9.1532      0.00000
    473       9.1622      0.00000
    474       9.1722      0.00000
    475       9.2027      0.00000
    476       9.2127      0.00000
    477       9.2422      0.00000
    478       9.2515      0.00000
    479       9.2608      0.00000
    480       9.2819      0.00000
    481       9.2890      0.00000
    482       9.2931      0.00000
    483       9.3060      0.00000
    484       9.3279      0.00000
    485       9.3469      0.00000
    486       9.3585      0.00000
    487       9.3656      0.00000
    488       9.3828      0.00000
    489       9.3932      0.00000
    490       9.4096      0.00000
    491       9.4301      0.00000
    492       9.4385      0.00000
    493       9.4497      0.00000
    494       9.4677      0.00000
    495       9.4977      0.00000
    496       9.5033      0.00000
    497       9.5206      0.00000
    498       9.5381      0.00000
    499       9.5412      0.00000
    500       9.5666      0.00000
    501       9.5767      0.00000
    502       9.5841      0.00000
    503       9.5941      0.00000
    504       9.5974      0.00000
    505       9.6186      0.00000
    506       9.6316      0.00000
    507       9.6481      0.00000
    508       9.6589      0.00000
    509       9.6716      0.00000
    510       9.6769      0.00000
    511       9.6892      0.00000
    512       9.7036      0.00000
    513       9.7099      0.00000
    514       9.7332      0.00000
    515       9.7532      0.00000
    516       9.7612      0.00000
    517       9.7928      0.00000
    518       9.8093      0.00000
    519       9.8219      0.00000
    520       9.8324      0.00000
    521       9.8515      0.00000
    522       9.8698      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3735      2.00000
      2     -36.2242      2.00000
      3     -36.1962      2.00000
      4     -36.1602      2.00000
      5     -36.1472      2.00000
      6     -36.0878      2.00000
      7     -36.0414      2.00000
      8     -36.0386      2.00000
      9     -35.9749      2.00000
     10     -35.9461      2.00000
     11     -35.9164      2.00000
     12     -35.8737      2.00000
     13     -35.8515      2.00000
     14     -35.8451      2.00000
     15     -35.8187      2.00000
     16     -35.8112      2.00000
     17     -35.7589      2.00000
     18     -35.7339      2.00000
     19     -35.6855      2.00000
     20     -35.6607      2.00000
     21     -35.6509      2.00000
     22     -35.5876      2.00000
     23     -35.5761      2.00000
     24     -35.5732      2.00000
     25     -35.5039      2.00000
     26     -35.5007      2.00000
     27     -35.4926      2.00000
     28     -35.4695      2.00000
     29     -35.4446      2.00000
     30     -35.4415      2.00000
     31     -18.6601      2.00000
     32     -18.5525      2.00000
     33     -18.5391      2.00000
     34     -18.4206      2.00000
     35     -18.3737      2.00000
     36     -18.3217      2.00000
     37     -18.2567      2.00000
     38     -18.2528      2.00000
     39     -18.2000      2.00000
     40     -18.1638      2.00000
     41     -18.1112      2.00000
     42     -18.0852      2.00000
     43     -18.0746      2.00000
     44     -18.0537      2.00000
     45     -18.0270      2.00000
     46     -18.0036      2.00000
     47     -17.9761      2.00000
     48     -17.9266      2.00000
     49     -17.8646      2.00000
     50     -17.6090      2.00000
     51     -17.5788      2.00000
     52     -17.5213      2.00000
     53     -17.5020      2.00000
     54     -17.4462      2.00000
     55     -17.4261      2.00000
     56     -17.4125      2.00000
     57     -17.4093      2.00000
     58     -17.3597      2.00000
     59     -17.3590      2.00000
     60     -17.3285      2.00000
     61     -17.3172      2.00000
     62     -17.2940      2.00000
     63     -17.2645      2.00000
     64     -17.2509      2.00000
     65     -17.2344      2.00000
     66     -17.2186      2.00000
     67     -17.2096      2.00000
     68     -17.2053      2.00000
     69     -17.1976      2.00000
     70     -17.1634      2.00000
     71     -17.1439      2.00000
     72     -17.1415      2.00000
     73     -17.1369      2.00000
     74     -17.1199      2.00000
     75     -17.1165      2.00000
     76     -17.1077      2.00000
     77     -17.0934      2.00000
     78     -17.0861      2.00000
     79     -17.0741      2.00000
     80     -17.0667      2.00000
     81     -17.0426      2.00000
     82     -17.0388      2.00000
     83     -17.0299      2.00000
     84     -17.0179      2.00000
     85     -17.0036      2.00000
     86     -17.0005      2.00000
     87     -16.9903      2.00000
     88     -16.9800      2.00000
     89     -16.9673      2.00000
     90     -16.9629      2.00000
     91     -16.9475      2.00000
     92     -16.9452      2.00000
     93     -16.9344      2.00000
     94     -16.9251      2.00000
     95     -16.9116      2.00000
     96     -16.8945      2.00000
     97     -16.8910      2.00000
     98     -16.8844      2.00000
     99     -16.8724      2.00000
    100     -16.8521      2.00000
    101     -16.8405      2.00000
    102     -16.8384      2.00000
    103     -16.8353      2.00000
    104     -16.8250      2.00000
    105     -16.8155      2.00000
    106     -16.8086      2.00000
    107     -16.7970      2.00000
    108     -16.7716      2.00000
    109     -16.7664      2.00000
    110     -16.7527      2.00000
    111     -16.7478      2.00000
    112     -16.7423      2.00000
    113     -16.7310      2.00000
    114     -16.7197      2.00000
    115     -16.7133      2.00000
    116     -16.7081      2.00000
    117     -16.7032      2.00000
    118     -16.6935      2.00000
    119     -16.6753      2.00000
    120     -16.6517      2.00000
    121     -16.6384      2.00000
    122     -16.6263      2.00000
    123     -16.6145      2.00000
    124     -16.6035      2.00000
    125     -16.5953      2.00000
    126     -16.5906      2.00000
    127     -16.5838      2.00000
    128     -16.5668      2.00000
    129     -16.5544      2.00000
    130     -16.5521      2.00000
    131     -16.5362      2.00000
    132     -16.5122      2.00000
    133     -16.4909      2.00000
    134     -16.4686      2.00000
    135     -16.4419      2.00000
    136     -16.4097      2.00000
    137     -16.3987      2.00000
    138     -16.3838      2.00000
    139     -16.3541      2.00000
    140     -15.7319      2.00000
    141     -15.6858      2.00000
    142     -15.6731      2.00000
    143     -15.6169      2.00000
    144     -15.5571      2.00000
    145     -15.5069      2.00000
    146     -15.4944      2.00000
    147     -15.4893      2.00000
    148     -15.4448      2.00000
    149     -15.4314      2.00000
    150     -15.4275      2.00000
    151     -15.3861      2.00000
    152     -15.3615      2.00000
    153     -15.3565      2.00000
    154     -15.3450      2.00000
    155     -15.3333      2.00000
    156     -15.3114      2.00000
    157     -15.2862      2.00000
    158     -15.2764      2.00000
    159     -15.2609      2.00000
    160     -15.2270      2.00000
    161     -15.2134      2.00000
    162     -15.2103      2.00000
    163     -15.1940      2.00000
    164     -15.1868      2.00000
    165     -15.1844      2.00000
    166     -15.1611      2.00000
    167     -15.1521      2.00000
    168     -15.1434      2.00000
    169     -15.1219      2.00000
    170     -15.1155      2.00000
    171     -15.1048      2.00000
    172     -15.0844      2.00000
    173     -15.0640      2.00000
    174     -15.0630      2.00000
    175     -15.0562      2.00000
    176     -15.0549      2.00000
    177     -15.0161      2.00000
    178     -15.0139      2.00000
    179     -15.0055      2.00000
    180     -14.9768      2.00000
    181     -14.9656      2.00000
    182     -14.9520      2.00000
    183     -14.9423      2.00000
    184     -14.9208      2.00000
    185     -14.9028      2.00000
    186     -14.9015      2.00000
    187     -14.8796      2.00000
    188     -14.8605      2.00000
    189     -14.8469      2.00000
    190     -14.8398      2.00000
    191     -14.8024      2.00000
    192     -14.7808      2.00000
    193     -14.7713      2.00000
    194     -14.7446      2.00000
    195     -14.6436      2.00000
    196     -14.6280      2.00000
    197     -14.5265      2.00000
    198     -14.4740      2.00000
    199      -6.2252      2.00000
    200      -5.3704      2.00000
    201      -5.2783      2.00000
    202      -5.2180      2.00000
    203      -5.1282      2.00000
    204      -5.0470      2.00000
    205      -5.0169      2.00000
    206      -4.9947      2.00000
    207      -4.9475      2.00000
    208      -4.9209      2.00000
    209      -4.9083      2.00000
    210      -4.8167      2.00000
    211      -4.8019      2.00000
    212      -4.7779      2.00000
    213      -4.7079      2.00000
    214      -4.6874      2.00000
    215      -4.6689      2.00000
    216      -4.6168      2.00000
    217      -4.5481      2.00000
    218      -3.5626      2.00000
    219      -3.3995      2.00000
    220      -3.2901      2.00000
    221      -3.2691      2.00000
    222      -3.1780      2.00000
    223      -3.1503      2.00000
    224      -3.1405      2.00000
    225      -3.1164      2.00000
    226      -3.0752      2.00000
    227      -3.0373      2.00000
    228      -3.0115      2.00000
    229      -2.9769      2.00000
    230      -2.9683      2.00000
    231      -2.9645      2.00000
    232      -2.9601      2.00000
    233      -2.9192      2.00000
    234      -2.8879      2.00000
    235      -2.8792      2.00000
    236      -2.8300      2.00000
    237      -2.8066      2.00000
    238      -2.7954      2.00000
    239      -2.7683      2.00000
    240      -2.7568      2.00000
    241      -2.7416      2.00000
    242      -2.7225      2.00000
    243      -2.7151      2.00000
    244      -2.7066      2.00000
    245      -2.6883      2.00000
    246      -2.6836      2.00000
    247      -2.6616      2.00000
    248      -2.6400      2.00000
    249      -2.6267      2.00000
    250      -2.5982      2.00000
    251      -2.5818      2.00000
    252      -2.5519      2.00000
    253      -2.5362      2.00000
    254      -2.5311      2.00000
    255      -2.5063      2.00000
    256      -2.4956      2.00000
    257      -2.4853      2.00000
    258      -2.4525      2.00000
    259      -2.4180      2.00000
    260      -2.4055      2.00000
    261      -2.3868      2.00000
    262      -2.3805      2.00000
    263      -2.3671      2.00000
    264      -2.3340      2.00000
    265      -2.2952      2.00000
    266      -2.2900      2.00000
    267      -2.2814      2.00000
    268      -2.2349      2.00000
    269      -2.2250      2.00000
    270      -2.2166      2.00000
    271      -2.1741      2.00000
    272      -2.1457      2.00000
    273      -2.1235      2.00000
    274      -2.1001      2.00000
    275      -2.0656      2.00000
    276      -1.9479      2.00000
    277      -1.6346      2.00000
    278      -1.2576      2.00000
    279      -1.1931      2.00000
    280      -1.1103      2.00000
    281      -1.0846      2.00000
    282      -1.0247      2.00000
    283      -0.9633      2.00000
    284      -0.9480      2.00000
    285      -0.9275      2.00000
    286      -0.8687      2.00000
    287      -0.8479      2.00000
    288      -0.8150      2.00000
    289      -0.8114      2.00000
    290      -0.7868      2.00000
    291      -0.7621      2.00000
    292      -0.7359      2.00000
    293      -0.7235      2.00000
    294      -0.7100      2.00000
    295      -0.6931      2.00000
    296      -0.6821      2.00000
    297      -0.6466      2.00000
    298      -0.6217      2.00000
    299      -0.6179      2.00000
    300      -0.6053      2.00000
    301      -0.5752      2.00000
    302      -0.5703      2.00000
    303      -0.5555      2.00000
    304      -0.5314      2.00000
    305      -0.5267      2.00000
    306      -0.4881      2.00000
    307      -0.4699      2.00000
    308      -0.4646      2.00000
    309      -0.4572      2.00000
    310      -0.4295      2.00000
    311      -0.4084      2.00000
    312      -0.4015      2.00000
    313      -0.3683      2.00000
    314      -0.3636      2.00000
    315      -0.3506      2.00000
    316      -0.3334      2.00000
    317      -0.3212      2.00000
    318      -0.3130      2.00000
    319      -0.2972      2.00000
    320      -0.2785      2.00000
    321      -0.2757      2.00000
    322      -0.2443      2.00000
    323      -0.2402      2.00000
    324      -0.2372      2.00000
    325      -0.2175      2.00000
    326      -0.2053      2.00000
    327      -0.1728      2.00000
    328      -0.1558      2.00000
    329      -0.1376      2.00000
    330      -0.1360      2.00000
    331      -0.1318      2.00000
    332      -0.1183      2.00000
    333      -0.0743      2.00000
    334      -0.0596      2.00000
    335      -0.0367      2.00000
    336      -0.0203      2.00000
    337      -0.0037      2.00000
    338       0.0015      2.00000
    339       0.0269      2.00000
    340       0.0423      2.00000
    341       0.0594      2.00000
    342       0.0751      2.00000
    343       0.0866      2.00000
    344       0.1279      2.00000
    345       0.1569      2.00000
    346       0.1761      2.00000
    347       0.1789      2.00000
    348       0.2062      2.00000
    349       0.2226      2.00000
    350       0.2383      2.00000
    351       0.2540      2.00000
    352       0.2722      2.00000
    353       0.3026      2.00000
    354       0.3222      2.00000
    355       0.3308      2.00000
    356       0.3668      2.00000
    357       0.3925      2.00000
    358       0.4161      2.00000
    359       0.4397      2.00000
    360       0.4633      2.00000
    361       0.4842      2.00000
    362       0.5086      2.00000
    363       0.5327      2.00000
    364       0.5660      2.00000
    365       0.6258      2.00000
    366       0.6754      2.00000
    367       0.6862      2.00000
    368       0.7078      2.00000
    369       0.7101      2.00000
    370       0.7692      2.00000
    371       0.8256      2.00000
    372       0.8695      2.00000
    373       0.9224      2.00000
    374       0.9635      2.00000
    375       0.9871      2.00000
    376       1.0131      2.00000
    377       1.0373      2.00000
    378       1.0560      2.00000
    379       1.0770      2.00000
    380       1.0842      2.00000
    381       1.1137      2.00000
    382       1.1192      2.00000
    383       1.1380      2.00000
    384       1.1626      2.00000
    385       1.1858      2.00000
    386       1.1995      2.00000
    387       1.2159      2.00000
    388       1.2329      2.00000
    389       1.2556      2.00000
    390       1.2627      2.00000
    391       1.2738      2.00000
    392       1.2853      2.00000
    393       1.2925      2.00000
    394       1.3159      2.00000
    395       1.3284      2.00000
    396       1.3390      2.00000
    397       1.3568      2.00000
    398       1.3766      2.00000
    399       1.3976      2.00000
    400       1.4012      2.00000
    401       1.4091      2.00000
    402       1.4191      2.00000
    403       1.4298      2.00000
    404       1.4438      2.00000
    405       1.4637      2.00000
    406       1.4735      2.00000
    407       1.4791      2.00000
    408       1.4872      2.00000
    409       1.4958      2.00000
    410       1.5047      2.00000
    411       1.5463      2.00000
    412       1.5560      2.00000
    413       1.5746      2.00000
    414       1.5853      2.00000
    415       1.5983      2.00000
    416       1.6175      2.00000
    417       1.6273      2.00000
    418       1.6691      2.00000
    419       1.6787      2.00000
    420       1.7136      2.00000
    421       1.7263      2.00000
    422       1.7314      2.00000
    423       1.7448      2.00000
    424       1.7592      2.00000
    425       1.7747      2.00000
    426       1.7998      2.00000
    427       1.8289      2.00000
    428       1.8834      2.00000
    429       1.9171      2.00000
    430       1.9369      2.00000
    431       1.9959      2.00000
    432       2.0301      2.00000
    433       7.6314      0.00000
    434       7.9518      0.00000
    435       8.0710      0.00000
    436       8.1185      0.00000
    437       8.1457      0.00000
    438       8.1909      0.00000
    439       8.3078      0.00000
    440       8.3922      0.00000
    441       8.4027      0.00000
    442       8.4348      0.00000
    443       8.4643      0.00000
    444       8.4847      0.00000
    445       8.5232      0.00000
    446       8.5748      0.00000
    447       8.6119      0.00000
    448       8.6165      0.00000
    449       8.6474      0.00000
    450       8.7070      0.00000
    451       8.7376      0.00000
    452       8.7705      0.00000
    453       8.7892      0.00000
    454       8.7978      0.00000
    455       8.8163      0.00000
    456       8.8302      0.00000
    457       8.8521      0.00000
    458       8.9022      0.00000
    459       8.9154      0.00000
    460       8.9168      0.00000
    461       8.9470      0.00000
    462       8.9543      0.00000
    463       8.9733      0.00000
    464       8.9920      0.00000
    465       9.0292      0.00000
    466       9.0440      0.00000
    467       9.0697      0.00000
    468       9.0794      0.00000
    469       9.1039      0.00000
    470       9.1194      0.00000
    471       9.1264      0.00000
    472       9.1401      0.00000
    473       9.1613      0.00000
    474       9.1815      0.00000
    475       9.1947      0.00000
    476       9.2051      0.00000
    477       9.2416      0.00000
    478       9.2431      0.00000
    479       9.2575      0.00000
    480       9.2820      0.00000
    481       9.2859      0.00000
    482       9.2987      0.00000
    483       9.3142      0.00000
    484       9.3286      0.00000
    485       9.3394      0.00000
    486       9.3486      0.00000
    487       9.3604      0.00000
    488       9.3773      0.00000
    489       9.3835      0.00000
    490       9.4070      0.00000
    491       9.4271      0.00000
    492       9.4523      0.00000
    493       9.4598      0.00000
    494       9.4693      0.00000
    495       9.4868      0.00000
    496       9.5025      0.00000
    497       9.5155      0.00000
    498       9.5288      0.00000
    499       9.5448      0.00000
    500       9.5517      0.00000
    501       9.5720      0.00000
    502       9.5817      0.00000
    503       9.5852      0.00000
    504       9.5966      0.00000
    505       9.6155      0.00000
    506       9.6232      0.00000
    507       9.6407      0.00000
    508       9.6537      0.00000
    509       9.6566      0.00000
    510       9.6698      0.00000
    511       9.6846      0.00000
    512       9.6933      0.00000
    513       9.7137      0.00000
    514       9.7347      0.00000
    515       9.7545      0.00000
    516       9.7748      0.00000
    517       9.7919      0.00000
    518       9.7984      0.00000
    519       9.8032      0.00000
    520       9.8409      0.00000
    521       9.8535      0.00000
    522       9.8590      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3735      2.00000
      2     -36.2242      2.00000
      3     -36.1962      2.00000
      4     -36.1602      2.00000
      5     -36.1472      2.00000
      6     -36.0878      2.00000
      7     -36.0414      2.00000
      8     -36.0386      2.00000
      9     -35.9749      2.00000
     10     -35.9461      2.00000
     11     -35.9164      2.00000
     12     -35.8737      2.00000
     13     -35.8515      2.00000
     14     -35.8451      2.00000
     15     -35.8187      2.00000
     16     -35.8112      2.00000
     17     -35.7589      2.00000
     18     -35.7339      2.00000
     19     -35.6855      2.00000
     20     -35.6607      2.00000
     21     -35.6509      2.00000
     22     -35.5876      2.00000
     23     -35.5761      2.00000
     24     -35.5732      2.00000
     25     -35.5039      2.00000
     26     -35.5007      2.00000
     27     -35.4926      2.00000
     28     -35.4695      2.00000
     29     -35.4446      2.00000
     30     -35.4415      2.00000
     31     -18.6450      2.00000
     32     -18.5529      2.00000
     33     -18.5439      2.00000
     34     -18.4358      2.00000
     35     -18.3434      2.00000
     36     -18.3224      2.00000
     37     -18.2693      2.00000
     38     -18.2422      2.00000
     39     -18.2043      2.00000
     40     -18.1661      2.00000
     41     -18.1406      2.00000
     42     -18.0849      2.00000
     43     -18.0800      2.00000
     44     -18.0580      2.00000
     45     -18.0279      2.00000
     46     -18.0020      2.00000
     47     -17.9805      2.00000
     48     -17.9264      2.00000
     49     -17.8623      2.00000
     50     -17.6268      2.00000
     51     -17.5417      2.00000
     52     -17.5085      2.00000
     53     -17.4970      2.00000
     54     -17.4893      2.00000
     55     -17.4530      2.00000
     56     -17.3899      2.00000
     57     -17.3718      2.00000
     58     -17.3455      2.00000
     59     -17.3316      2.00000
     60     -17.3224      2.00000
     61     -17.3019      2.00000
     62     -17.2959      2.00000
     63     -17.2789      2.00000
     64     -17.2714      2.00000
     65     -17.2433      2.00000
     66     -17.2314      2.00000
     67     -17.2100      2.00000
     68     -17.2058      2.00000
     69     -17.1924      2.00000
     70     -17.1720      2.00000
     71     -17.1583      2.00000
     72     -17.1434      2.00000
     73     -17.1318      2.00000
     74     -17.1238      2.00000
     75     -17.1097      2.00000
     76     -17.1063      2.00000
     77     -17.0966      2.00000
     78     -17.0737      2.00000
     79     -17.0727      2.00000
     80     -17.0585      2.00000
     81     -17.0528      2.00000
     82     -17.0387      2.00000
     83     -17.0347      2.00000
     84     -17.0183      2.00000
     85     -17.0075      2.00000
     86     -16.9915      2.00000
     87     -16.9841      2.00000
     88     -16.9764      2.00000
     89     -16.9668      2.00000
     90     -16.9620      2.00000
     91     -16.9587      2.00000
     92     -16.9426      2.00000
     93     -16.9408      2.00000
     94     -16.9237      2.00000
     95     -16.9050      2.00000
     96     -16.8971      2.00000
     97     -16.8862      2.00000
     98     -16.8830      2.00000
     99     -16.8705      2.00000
    100     -16.8615      2.00000
    101     -16.8481      2.00000
    102     -16.8428      2.00000
    103     -16.8317      2.00000
    104     -16.8246      2.00000
    105     -16.8178      2.00000
    106     -16.8118      2.00000
    107     -16.7876      2.00000
    108     -16.7733      2.00000
    109     -16.7645      2.00000
    110     -16.7558      2.00000
    111     -16.7446      2.00000
    112     -16.7437      2.00000
    113     -16.7281      2.00000
    114     -16.7206      2.00000
    115     -16.7153      2.00000
    116     -16.7124      2.00000
    117     -16.7067      2.00000
    118     -16.6875      2.00000
    119     -16.6694      2.00000
    120     -16.6406      2.00000
    121     -16.6394      2.00000
    122     -16.6295      2.00000
    123     -16.6158      2.00000
    124     -16.6065      2.00000
    125     -16.5977      2.00000
    126     -16.5871      2.00000
    127     -16.5849      2.00000
    128     -16.5733      2.00000
    129     -16.5524      2.00000
    130     -16.5488      2.00000
    131     -16.5392      2.00000
    132     -16.5147      2.00000
    133     -16.4854      2.00000
    134     -16.4671      2.00000
    135     -16.4474      2.00000
    136     -16.4121      2.00000
    137     -16.3981      2.00000
    138     -16.3799      2.00000
    139     -16.3558      2.00000
    140     -15.7609      2.00000
    141     -15.6818      2.00000
    142     -15.6496      2.00000
    143     -15.6086      2.00000
    144     -15.5595      2.00000
    145     -15.5107      2.00000
    146     -15.4961      2.00000
    147     -15.4844      2.00000
    148     -15.4546      2.00000
    149     -15.4402      2.00000
    150     -15.4058      2.00000
    151     -15.3768      2.00000
    152     -15.3575      2.00000
    153     -15.3453      2.00000
    154     -15.3409      2.00000
    155     -15.3357      2.00000
    156     -15.3169      2.00000
    157     -15.2892      2.00000
    158     -15.2676      2.00000
    159     -15.2592      2.00000
    160     -15.2389      2.00000
    161     -15.2247      2.00000
    162     -15.2117      2.00000
    163     -15.1922      2.00000
    164     -15.1918      2.00000
    165     -15.1862      2.00000
    166     -15.1584      2.00000
    167     -15.1462      2.00000
    168     -15.1454      2.00000
    169     -15.1331      2.00000
    170     -15.1220      2.00000
    171     -15.0953      2.00000
    172     -15.0845      2.00000
    173     -15.0706      2.00000
    174     -15.0605      2.00000
    175     -15.0548      2.00000
    176     -15.0531      2.00000
    177     -15.0196      2.00000
    178     -15.0146      2.00000
    179     -15.0096      2.00000
    180     -14.9769      2.00000
    181     -14.9696      2.00000
    182     -14.9511      2.00000
    183     -14.9362      2.00000
    184     -14.9268      2.00000
    185     -14.8997      2.00000
    186     -14.8967      2.00000
    187     -14.8832      2.00000
    188     -14.8643      2.00000
    189     -14.8419      2.00000
    190     -14.8391      2.00000
    191     -14.8044      2.00000
    192     -14.7792      2.00000
    193     -14.7721      2.00000
    194     -14.7457      2.00000
    195     -14.6428      2.00000
    196     -14.6276      2.00000
    197     -14.5263      2.00000
    198     -14.4741      2.00000
    199      -6.2190      2.00000
    200      -5.3973      2.00000
    201      -5.2767      2.00000
    202      -5.1827      2.00000
    203      -5.1411      2.00000
    204      -5.0454      2.00000
    205      -5.0118      2.00000
    206      -5.0023      2.00000
    207      -4.9505      2.00000
    208      -4.9208      2.00000
    209      -4.9050      2.00000
    210      -4.8195      2.00000
    211      -4.7951      2.00000
    212      -4.7876      2.00000
    213      -4.7081      2.00000
    214      -4.6899      2.00000
    215      -4.6642      2.00000
    216      -4.6146      2.00000
    217      -4.5475      2.00000
    218      -3.5337      2.00000
    219      -3.3792      2.00000
    220      -3.2950      2.00000
    221      -3.2638      2.00000
    222      -3.1759      2.00000
    223      -3.1487      2.00000
    224      -3.1157      2.00000
    225      -3.0940      2.00000
    226      -3.0662      2.00000
    227      -3.0401      2.00000
    228      -3.0212      2.00000
    229      -3.0033      2.00000
    230      -2.9797      2.00000
    231      -2.9771      2.00000
    232      -2.9471      2.00000
    233      -2.9288      2.00000
    234      -2.8781      2.00000
    235      -2.8589      2.00000
    236      -2.8178      2.00000
    237      -2.8075      2.00000
    238      -2.7710      2.00000
    239      -2.7621      2.00000
    240      -2.7553      2.00000
    241      -2.7417      2.00000
    242      -2.7343      2.00000
    243      -2.7228      2.00000
    244      -2.6962      2.00000
    245      -2.6855      2.00000
    246      -2.6770      2.00000
    247      -2.6501      2.00000
    248      -2.6404      2.00000
    249      -2.6226      2.00000
    250      -2.5952      2.00000
    251      -2.5900      2.00000
    252      -2.5809      2.00000
    253      -2.5500      2.00000
    254      -2.5307      2.00000
    255      -2.5281      2.00000
    256      -2.5120      2.00000
    257      -2.4879      2.00000
    258      -2.4503      2.00000
    259      -2.4304      2.00000
    260      -2.4263      2.00000
    261      -2.4055      2.00000
    262      -2.3844      2.00000
    263      -2.3630      2.00000
    264      -2.3458      2.00000
    265      -2.3300      2.00000
    266      -2.2879      2.00000
    267      -2.2750      2.00000
    268      -2.2430      2.00000
    269      -2.2203      2.00000
    270      -2.2166      2.00000
    271      -2.1787      2.00000
    272      -2.1457      2.00000
    273      -2.1266      2.00000
    274      -2.0962      2.00000
    275      -2.0611      2.00000
    276      -1.9494      2.00000
    277      -1.6343      2.00000
    278      -1.3682      2.00000
    279      -1.2051      2.00000
    280      -1.0966      2.00000
    281      -1.0480      2.00000
    282      -1.0093      2.00000
    283      -0.9855      2.00000
    284      -0.9403      2.00000
    285      -0.9163      2.00000
    286      -0.8568      2.00000
    287      -0.8377      2.00000
    288      -0.8180      2.00000
    289      -0.7944      2.00000
    290      -0.7731      2.00000
    291      -0.7537      2.00000
    292      -0.7369      2.00000
    293      -0.7282      2.00000
    294      -0.7020      2.00000
    295      -0.6857      2.00000
    296      -0.6747      2.00000
    297      -0.6479      2.00000
    298      -0.6425      2.00000
    299      -0.6220      2.00000
    300      -0.6034      2.00000
    301      -0.6022      2.00000
    302      -0.5799      2.00000
    303      -0.5558      2.00000
    304      -0.5365      2.00000
    305      -0.5087      2.00000
    306      -0.4938      2.00000
    307      -0.4699      2.00000
    308      -0.4574      2.00000
    309      -0.4450      2.00000
    310      -0.4401      2.00000
    311      -0.4029      2.00000
    312      -0.3903      2.00000
    313      -0.3653      2.00000
    314      -0.3501      2.00000
    315      -0.3456      2.00000
    316      -0.3296      2.00000
    317      -0.3184      2.00000
    318      -0.3125      2.00000
    319      -0.2980      2.00000
    320      -0.2837      2.00000
    321      -0.2647      2.00000
    322      -0.2470      2.00000
    323      -0.2334      2.00000
    324      -0.2222      2.00000
    325      -0.2188      2.00000
    326      -0.1955      2.00000
    327      -0.1779      2.00000
    328      -0.1630      2.00000
    329      -0.1397      2.00000
    330      -0.1336      2.00000
    331      -0.1208      2.00000
    332      -0.1026      2.00000
    333      -0.0857      2.00000
    334      -0.0705      2.00000
    335      -0.0401      2.00000
    336      -0.0201      2.00000
    337      -0.0114      2.00000
    338       0.0024      2.00000
    339       0.0402      2.00000
    340       0.0531      2.00000
    341       0.0606      2.00000
    342       0.0902      2.00000
    343       0.0972      2.00000
    344       0.1199      2.00000
    345       0.1478      2.00000
    346       0.1811      2.00000
    347       0.1897      2.00000
    348       0.2033      2.00000
    349       0.2162      2.00000
    350       0.2385      2.00000
    351       0.2460      2.00000
    352       0.2742      2.00000
    353       0.2991      2.00000
    354       0.3251      2.00000
    355       0.3309      2.00000
    356       0.3719      2.00000
    357       0.3922      2.00000
    358       0.4183      2.00000
    359       0.4371      2.00000
    360       0.4665      2.00000
    361       0.4837      2.00000
    362       0.5110      2.00000
    363       0.5326      2.00000
    364       0.5641      2.00000
    365       0.6244      2.00000
    366       0.6703      2.00000
    367       0.6925      2.00000
    368       0.7030      2.00000
    369       0.7159      2.00000
    370       0.7968      2.00000
    371       0.8483      2.00000
    372       0.8864      2.00000
    373       0.9204      2.00000
    374       0.9301      2.00000
    375       0.9656      2.00000
    376       1.0046      2.00000
    377       1.0490      2.00000
    378       1.0724      2.00000
    379       1.0865      2.00000
    380       1.0905      2.00000
    381       1.0954      2.00000
    382       1.1125      2.00000
    383       1.1207      2.00000
    384       1.1466      2.00000
    385       1.1906      2.00000
    386       1.1969      2.00000
    387       1.2181      2.00000
    388       1.2289      2.00000
    389       1.2389      2.00000
    390       1.2654      2.00000
    391       1.2726      2.00000
    392       1.2880      2.00000
    393       1.3065      2.00000
    394       1.3206      2.00000
    395       1.3281      2.00000
    396       1.3296      2.00000
    397       1.3439      2.00000
    398       1.3646      2.00000
    399       1.3862      2.00000
    400       1.3993      2.00000
    401       1.4057      2.00000
    402       1.4097      2.00000
    403       1.4351      2.00000
    404       1.4435      2.00000
    405       1.4674      2.00000
    406       1.4758      2.00000
    407       1.4830      2.00000
    408       1.4889      2.00000
    409       1.5078      2.00000
    410       1.5151      2.00000
    411       1.5584      2.00000
    412       1.5639      2.00000
    413       1.5764      2.00000
    414       1.5874      2.00000
    415       1.5969      2.00000
    416       1.6190      2.00000
    417       1.6296      2.00000
    418       1.6478      2.00000
    419       1.6797      2.00000
    420       1.7100      2.00000
    421       1.7156      2.00000
    422       1.7302      2.00000
    423       1.7486      2.00000
    424       1.7631      2.00000
    425       1.7749      2.00000
    426       1.7981      2.00000
    427       1.8246      2.00000
    428       1.8870      2.00000
    429       1.9206      2.00000
    430       1.9368      2.00000
    431       1.9957      2.00000
    432       2.0274      2.00000
    433       7.5688      0.00000
    434       7.9514      0.00000
    435       8.0368      0.00000
    436       8.1093      0.00000
    437       8.1431      0.00000
    438       8.1705      0.00000
    439       8.3351      0.00000
    440       8.3553      0.00000
    441       8.4052      0.00000
    442       8.4281      0.00000
    443       8.4941      0.00000
    444       8.5105      0.00000
    445       8.5354      0.00000
    446       8.5766      0.00000
    447       8.6359      0.00000
    448       8.6492      0.00000
    449       8.6582      0.00000
    450       8.6792      0.00000
    451       8.7400      0.00000
    452       8.7498      0.00000
    453       8.7649      0.00000
    454       8.7999      0.00000
    455       8.8233      0.00000
    456       8.8291      0.00000
    457       8.8507      0.00000
    458       8.8742      0.00000
    459       8.9134      0.00000
    460       8.9266      0.00000
    461       8.9515      0.00000
    462       8.9798      0.00000
    463       8.9839      0.00000
    464       9.0050      0.00000
    465       9.0234      0.00000
    466       9.0451      0.00000
    467       9.0617      0.00000
    468       9.0966      0.00000
    469       9.0990      0.00000
    470       9.1227      0.00000
    471       9.1434      0.00000
    472       9.1597      0.00000
    473       9.1728      0.00000
    474       9.1838      0.00000
    475       9.1969      0.00000
    476       9.2201      0.00000
    477       9.2293      0.00000
    478       9.2411      0.00000
    479       9.2653      0.00000
    480       9.2809      0.00000
    481       9.2926      0.00000
    482       9.2965      0.00000
    483       9.3070      0.00000
    484       9.3236      0.00000
    485       9.3325      0.00000
    486       9.3565      0.00000
    487       9.3712      0.00000
    488       9.3780      0.00000
    489       9.4002      0.00000
    490       9.4236      0.00000
    491       9.4261      0.00000
    492       9.4362      0.00000
    493       9.4517      0.00000
    494       9.4686      0.00000
    495       9.4840      0.00000
    496       9.5036      0.00000
    497       9.5259      0.00000
    498       9.5343      0.00000
    499       9.5493      0.00000
    500       9.5639      0.00000
    501       9.5679      0.00000
    502       9.5743      0.00000
    503       9.5887      0.00000
    504       9.6073      0.00000
    505       9.6147      0.00000
    506       9.6352      0.00000
    507       9.6594      0.00000
    508       9.6670      0.00000
    509       9.6714      0.00000
    510       9.6825      0.00000
    511       9.7010      0.00000
    512       9.7227      0.00000
    513       9.7304      0.00000
    514       9.7428      0.00000
    515       9.7456      0.00000
    516       9.7616      0.00000
    517       9.7774      0.00000
    518       9.7978      0.00000
    519       9.8157      0.00000
    520       9.8386      0.00000
    521       9.8484      0.00000
    522       9.8554      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.030   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16962.81414-16740.75127-15830.04810    28.71800    18.61739     4.40627
  Hartree  5549.45185  5650.61334  6121.29930    10.30150    17.64334     6.13210
  E(xc)   -4053.93171 -4053.12126 -4048.90404     0.22065     0.11926     0.02059
  Local   -1863.72328 -2158.57227 -3503.81574   -28.28175   -39.83029   -11.88805
  n-local -2182.75798 -2181.27455 -2199.58495     0.98955     0.17176     0.33340
  augment  1164.27364  1162.50296  1166.28580    -0.85479     0.28134     0.04789
  Kinetic 15137.04802 15105.19394 15081.01067   -15.47390     3.08225     0.71354
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.55011   -51.50563   -49.85358    -4.38073     0.08506    -0.23426
  in kB     -47.47584   -50.36596   -48.75047    -4.28379     0.08318    -0.22907
  external pressure =      -48.86 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.942E+02 0.414E+01 0.100E+03   -.112E+03 0.533E+01 -.127E+03   0.175E+02 -.947E+01 0.268E+02   0.704E-05 -.556E-04 -.220E-03
   0.101E+03 0.323E+01 0.106E+03   -.121E+03 0.408E+01 -.133E+03   0.195E+02 -.731E+01 0.268E+02   0.294E-03 0.326E-03 -.455E-03
   0.105E+03 0.751E+01 0.903E+02   -.122E+03 0.221E+01 -.117E+03   0.170E+02 -.972E+01 0.263E+02   0.256E-03 0.165E-03 0.579E-03
   -.905E+02 0.174E+01 -.965E+02   0.107E+03 -.128E+02 0.123E+03   -.162E+02 0.110E+02 -.266E+02   -.491E-04 -.216E-03 0.275E-03
   -.108E+03 -.683E+01 -.110E+03   0.126E+03 -.193E+01 0.139E+03   -.175E+02 0.876E+01 -.282E+02   -.163E-03 -.115E-03 0.256E-03
   -.874E+02 -.141E+01 -.101E+03   0.104E+03 -.914E+01 0.128E+03   -.163E+02 0.105E+02 -.275E+02   0.644E-04 -.433E-04 -.364E-03
   -.510E+02 0.789E+02 0.100E+03   0.517E+02 -.989E+02 -.127E+03   -.654E+00 0.199E+02 0.267E+02   -.801E-04 0.209E-05 -.292E-03
   -.645E+02 0.852E+02 0.103E+03   0.677E+02 -.106E+03 -.129E+03   -.323E+01 0.209E+02 0.267E+02   -.328E-03 -.162E-03 -.603E-03
   -.674E+02 0.900E+02 0.819E+02   0.674E+02 -.111E+03 -.107E+03   -.347E-02 0.207E+02 0.248E+02   -.243E-03 0.253E-03 0.598E-03
   0.453E+02 -.770E+02 -.898E+02   -.437E+02 0.966E+02 0.116E+03   -.163E+01 -.196E+02 -.260E+02   -.168E-03 -.766E-04 0.192E-03
   0.698E+02 -.913E+02 -.109E+03   -.726E+02 0.112E+03 0.137E+03   0.279E+01 -.207E+02 -.273E+02   0.142E-03 -.258E-03 0.322E-03
   0.453E+02 -.761E+02 -.100E+03   -.445E+02 0.959E+02 0.128E+03   -.802E+00 -.198E+02 -.274E+02   -.278E-04 -.480E-04 -.378E-03
   -.425E+02 -.833E+02 0.998E+02   0.593E+02 0.938E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.764E-04 -.130E-03 -.260E-03
   -.433E+02 -.898E+02 0.102E+03   0.607E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.269E+02   -.156E-03 -.241E-03 -.232E-03
   -.506E+02 -.926E+02 0.976E+02   0.681E+02 0.103E+03 -.123E+03   -.175E+02 -.105E+02 0.251E+02   -.547E-04 -.553E-03 0.495E-03
   0.431E+02 0.751E+02 -.102E+03   -.604E+02 -.834E+02 0.129E+03   0.174E+02 0.831E+01 -.269E+02   -.104E-03 -.209E-03 0.254E-03
   0.567E+02 0.841E+02 -.118E+03   -.727E+02 -.964E+02 0.143E+03   0.160E+02 0.123E+02 -.251E+02   -.480E-04 0.466E-03 0.448E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.959E+01 -.274E+02   -.291E-04 0.101E-03 -.227E-03
   -.930E+02 -.372E+01 0.101E+03   0.111E+03 -.562E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   -.702E-04 -.179E-03 0.486E-03
   -.903E+02 0.621E+01 0.970E+02   0.108E+03 -.160E+02 -.125E+03   -.177E+02 0.980E+01 0.280E+02   0.365E-03 0.334E-03 -.777E-03
   -.917E+02 -.158E+01 0.102E+03   0.109E+03 -.804E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   -.678E-04 -.110E-03 0.132E-03
   0.875E+02 -.102E+01 -.101E+03   -.104E+03 0.117E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   -.192E-04 -.526E-04 0.325E-03
   0.852E+02 -.340E+01 -.925E+02   -.100E+03 0.150E+02 0.120E+03   0.150E+02 -.116E+02 -.272E+02   0.125E-03 0.161E-03 -.122E-02
   0.878E+02 0.104E+01 -.991E+02   -.105E+03 0.950E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.598E-04 -.571E-04 0.522E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.129E+03   0.562E+00 -.200E+02 0.273E+02   -.194E-03 -.116E-03 0.709E-03
   0.524E+02 -.743E+02 0.932E+02   -.527E+02 0.936E+02 -.122E+03   0.250E+00 -.194E+02 0.284E+02   -.595E-03 0.412E-04 -.713E-03
   0.468E+02 -.768E+02 0.105E+03   -.469E+02 0.963E+02 -.131E+03   0.147E+00 -.196E+02 0.266E+02   0.357E-04 -.634E-04 0.178E-03
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.127E+01 0.193E+02 -.271E+02   0.103E-04 -.565E-04 0.352E-03
   -.509E+02 0.764E+02 -.841E+02   0.488E+02 -.953E+02 0.110E+03   0.210E+01 0.189E+02 -.262E+02   -.667E-04 -.133E-03 -.119E-02
   -.457E+02 0.703E+02 -.992E+02   0.451E+02 -.896E+02 0.128E+03   0.608E+00 0.193E+02 -.284E+02   0.517E-04 0.559E-05 0.467E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   -.161E-04 0.761E-04 0.427E-03
   0.512E+02 0.577E+02 0.920E+02   -.687E+02 -.625E+02 -.121E+03   0.175E+02 0.477E+01 0.288E+02   -.210E-03 -.659E-03 -.697E-03
   0.428E+02 0.786E+02 0.106E+03   -.596E+02 -.882E+02 -.133E+03   0.169E+02 0.961E+01 0.266E+02   -.775E-04 -.470E-04 0.174E-03
   -.429E+02 -.754E+02 -.102E+03   0.604E+02 0.841E+02 0.129E+03   -.175E+02 -.865E+01 -.271E+02   -.136E-03 -.717E-04 0.345E-03
   -.465E+02 -.630E+02 -.106E+03   0.632E+02 0.705E+02 0.133E+03   -.166E+02 -.753E+01 -.263E+02   -.283E-03 -.154E-02 -.993E-03
   -.404E+02 -.738E+02 -.983E+02   0.579E+02 0.817E+02 0.127E+03   -.176E+02 -.794E+01 -.283E+02   -.144E-04 0.238E-03 0.397E-03
   -.653E+02 -.238E+02 0.558E+00   0.911E+02 0.429E+02 -.485E+00   -.258E+02 -.191E+02 -.725E-01   0.360E-04 -.173E-04 0.103E-04
   -.671E+02 -.235E+02 0.249E+01   0.928E+02 0.437E+02 -.210E+01   -.257E+02 -.202E+02 -.384E+00   0.272E-03 -.213E-03 -.886E-03
   -.739E+02 -.198E+02 0.102E+02   0.100E+03 0.380E+02 -.107E+02   -.261E+02 -.182E+02 0.571E+00   -.899E-04 0.114E-03 0.816E-03
   0.667E+02 0.234E+02 0.230E+01   -.927E+02 -.421E+02 -.234E+01   0.260E+02 0.187E+02 0.374E-01   -.580E-04 -.877E-04 0.608E-03
   0.778E+02 0.174E+02 -.245E+01   -.102E+03 -.388E+02 0.217E+01   0.239E+02 0.215E+02 0.282E+00   0.142E-04 -.138E-03 -.379E-03
   0.616E+02 0.238E+02 -.631E+00   -.873E+02 -.430E+02 0.101E+01   0.257E+02 0.192E+02 -.380E+00   0.252E-04 -.820E-05 -.249E-03
   0.521E+02 -.412E+02 -.129E+01   -.816E+02 0.539E+02 0.141E+01   0.295E+02 -.127E+02 -.123E+00   -.862E-05 -.112E-03 -.597E-05
   0.533E+02 -.397E+02 0.234E+01   -.831E+02 0.524E+02 -.267E+01   0.298E+02 -.127E+02 0.329E+00   -.987E-04 -.397E-03 -.656E-03
   0.516E+02 -.416E+02 0.248E+00   -.807E+02 0.552E+02 0.564E+00   0.291E+02 -.136E+02 -.811E+00   -.452E-04 -.210E-03 0.637E-03
   -.512E+02 0.444E+02 0.108E+01   0.804E+02 -.572E+02 -.161E+01   -.292E+02 0.128E+02 0.527E+00   0.187E-04 -.208E-04 0.535E-03
   -.562E+02 0.229E+02 -.765E+01   0.866E+02 -.347E+02 0.759E+01   -.303E+02 0.118E+02 0.589E-01   -.969E-04 -.824E-04 -.437E-03
   -.517E+02 0.438E+02 0.146E+01   0.812E+02 -.565E+02 -.137E+01   -.295E+02 0.127E+02 -.967E-01   0.361E-05 -.164E-04 -.157E-03
   0.107E+02 0.666E+02 -.206E-01   -.697E+01 -.985E+02 0.122E+00   -.378E+01 0.319E+02 -.101E+00   -.508E-04 -.345E-04 0.216E-04
   -.472E+01 0.667E+02 -.571E+01   0.997E+01 -.990E+02 0.666E+01   -.525E+01 0.323E+02 -.958E+00   0.146E-03 -.562E-04 -.831E-03
   0.177E+02 0.700E+02 -.363E+01   -.145E+02 -.102E+03 0.461E+01   -.320E+01 0.317E+02 -.973E+00   0.141E-03 -.641E-04 0.678E-03
   -.944E+01 -.681E+02 -.150E+01   0.581E+01 0.100E+03 0.158E+01   0.364E+01 -.319E+02 -.807E-01   -.145E-03 -.638E-04 0.510E-03
   0.132E+02 -.568E+02 -.325E+01   -.202E+02 0.881E+02 0.294E+01   0.694E+01 -.313E+02 0.310E+00   0.168E-04 0.211E-04 -.458E-03
   -.957E+01 -.668E+02 0.322E+01   0.572E+01 0.987E+02 -.324E+01   0.386E+01 -.319E+02 0.208E-01   -.117E-04 -.174E-04 -.184E-03
   -.858E+02 0.131E+02 0.214E+01   0.114E+03 0.169E+01 -.280E+01   -.285E+02 -.148E+02 0.659E+00   -.815E-04 -.129E-03 0.301E-04
   -.788E+02 0.781E+01 0.181E+02   0.106E+03 0.783E+01 -.212E+02   -.276E+02 -.156E+02 0.311E+01   0.120E-03 -.783E-04 -.434E-03
   -.874E+02 0.130E+02 -.357E+01   0.116E+03 0.184E+01 0.369E+01   -.289E+02 -.148E+02 -.125E+00   0.137E-04 0.301E-04 0.702E-03
   0.842E+02 -.136E+02 0.268E+01   -.113E+03 -.131E+01 -.344E+01   0.285E+02 0.149E+02 0.754E+00   -.511E-04 -.172E-03 0.322E-03
   0.700E+02 0.729E+01 0.184E+01   -.966E+02 -.239E+02 -.227E+01   0.266E+02 0.166E+02 0.437E+00   0.460E-03 -.184E-04 -.891E-03
   0.854E+02 -.127E+02 0.667E+01   -.114E+03 -.217E+01 -.744E+01   0.283E+02 0.149E+02 0.771E+00   -.190E-04 -.824E-04 -.143E-03
   0.320E+02 -.811E+02 0.403E+01   -.590E+02 0.983E+02 -.492E+01   0.270E+02 -.172E+02 0.886E+00   -.160E-04 -.808E-04 0.491E-05
   0.410E+02 -.748E+02 0.850E+01   -.687E+02 0.914E+02 -.109E+02   0.277E+02 -.166E+02 0.239E+01   -.393E-03 -.357E-04 -.467E-03
   0.320E+02 -.848E+02 0.507E+01   -.593E+02 0.103E+03 -.586E+01   0.273E+02 -.177E+02 0.789E+00   -.682E-04 -.757E-04 0.819E-03
   -.351E+02 0.832E+02 0.204E+01   0.623E+02 -.101E+03 -.259E+01   -.272E+02 0.176E+02 0.547E+00   -.428E-04 -.433E-04 0.432E-03
   -.563E+02 0.564E+02 -.185E+02   0.845E+02 -.701E+02 0.202E+02   -.282E+02 0.138E+02 -.169E+01   -.116E-03 0.186E-03 -.775E-03
   -.316E+02 0.806E+02 0.270E+01   0.586E+02 -.978E+02 -.284E+01   -.270E+02 0.173E+02 0.141E+00   0.782E-05 -.314E-04 -.204E-03
   0.556E+02 0.674E+02 0.222E+01   -.570E+02 -.994E+02 -.304E+01   0.141E+01 0.321E+02 0.818E+00   -.475E-04 0.598E-04 0.129E-04
   0.575E+02 0.680E+02 0.106E+02   -.594E+02 -.999E+02 -.119E+02   0.192E+01 0.319E+02 0.138E+01   -.204E-04 -.316E-03 -.727E-03
   0.628E+02 0.683E+02 0.956E+01   -.649E+02 -.100E+03 -.110E+02   0.217E+01 0.321E+02 0.139E+01   0.164E-03 -.534E-04 0.959E-03
   -.547E+02 -.671E+02 0.418E+01   0.561E+02 0.991E+02 -.535E+01   -.146E+01 -.320E+02 0.116E+01   -.287E-04 0.238E-04 0.444E-03
   -.450E+02 -.633E+02 -.304E+02   0.458E+02 0.949E+02 0.366E+02   -.789E+00 -.316E+02 -.623E+01   0.144E-03 0.615E-04 -.796E-03
   -.532E+02 -.674E+02 0.128E+01   0.546E+02 0.994E+02 -.121E+01   -.136E+01 -.320E+02 -.706E-01   0.182E-04 0.527E-04 -.210E-03
   -.102E+00 0.167E+00 0.301E+02   0.747E-01 -.372E-01 -.630E+02   0.285E-01 -.129E+00 0.329E+02   -.374E-04 -.437E-04 -.453E-04
   -.191E+02 -.406E+02 0.302E+02   0.304E+02 0.663E+02 -.467E+02   -.114E+02 -.257E+02 0.165E+02   0.877E-03 0.191E-02 -.439E-02
   -.622E-01 0.182E+01 0.498E+02   -.372E+00 -.227E+01 -.822E+02   0.434E+00 0.450E+00 0.325E+02   0.848E-05 -.708E-05 0.710E-03
   0.254E-01 -.233E+01 0.229E+02   0.330E+00 0.331E+01 -.558E+02   -.353E+00 -.982E+00 0.329E+02   -.103E-03 -.913E-04 0.896E-03
   0.324E+02 0.729E+02 -.507E+02   -.441E+02 -.102E+03 0.660E+02   0.117E+02 0.290E+02 -.154E+02   0.948E-03 0.216E-02 0.206E-02
   0.187E-01 0.276E+00 0.301E+02   -.264E+00 -.525E+00 -.629E+02   0.246E+00 0.249E+00 0.328E+02   -.101E-04 -.313E-05 -.196E-03
   0.107E+03 0.454E+02 0.258E+01   -.105E+03 -.462E+02 -.258E+01   -.195E+01 0.815E+00 0.865E-02   -.100E-04 0.532E-04 0.150E-03
   0.113E+03 0.596E+02 0.135E+02   -.111E+03 -.590E+02 -.137E+02   -.265E+01 -.590E+00 0.208E+00   -.186E-03 -.594E-03 -.154E-02
   0.115E+03 0.352E+02 0.425E+02   -.113E+03 -.365E+02 -.409E+02   -.190E+01 0.130E+01 -.159E+01   0.122E-03 0.307E-03 0.147E-02
   -.105E+03 -.443E+02 -.320E+01   0.103E+03 0.451E+02 0.283E+01   0.189E+01 -.843E+00 0.368E+00   -.667E-04 -.128E-03 0.102E-02
   -.125E+03 -.629E+02 -.744E+01   0.121E+03 0.620E+02 0.842E+01   0.313E+01 0.859E+00 -.978E+00   -.542E-03 -.134E-02 -.626E-03
   -.107E+03 -.483E+02 0.108E+02   0.105E+03 0.490E+02 -.104E+02   0.200E+01 -.729E+00 -.443E+00   -.461E-04 -.365E-04 -.219E-03
   -.965E+02 0.704E+02 0.287E+01   0.962E+02 -.682E+02 -.288E+01   0.330E+00 -.210E+01 0.105E-01   -.107E-03 -.115E-03 0.118E-03
   -.100E+03 0.628E+02 0.398E+01   0.994E+02 -.608E+02 -.472E+01   0.101E+01 -.200E+01 0.746E+00   0.155E-03 0.239E-03 -.191E-02
   -.102E+03 0.716E+02 0.272E+02   0.102E+03 -.696E+02 -.263E+02   0.202E-01 -.201E+01 -.954E+00   -.157E-03 0.106E-04 0.129E-02
   0.933E+02 -.754E+02 -.331E+01   -.931E+02 0.733E+02 0.289E+01   -.269E+00 0.215E+01 0.421E+00   -.753E-04 0.112E-05 0.104E-02
   0.109E+03 -.458E+02 -.172E+02   -.107E+03 0.438E+02 0.173E+02   -.217E+01 0.201E+01 -.889E-01   0.705E-03 0.476E-03 -.697E-03
   0.928E+02 -.690E+02 0.115E+02   -.924E+02 0.669E+02 -.111E+02   -.346E+00 0.207E+01 -.431E+00   -.677E-05 -.913E-04 -.152E-03
   -.103E+02 -.118E+03 0.368E+01   0.873E+01 0.116E+03 -.368E+01   0.160E+01 0.132E+01 -.476E-02   -.250E-04 -.868E-04 0.102E-03
   0.175E+02 -.116E+03 -.329E+01   -.179E+02 0.114E+03 0.247E+01   0.429E+00 0.213E+01 0.822E+00   -.748E-03 0.424E-04 -.191E-02
   -.142E+02 -.124E+03 0.296E+02   0.124E+02 0.123E+03 -.288E+02   0.183E+01 0.120E+01 -.756E+00   0.400E-04 -.258E-03 0.139E-02
   0.106E+02 0.118E+03 -.623E+01   -.895E+01 -.116E+03 0.577E+01   -.167E+01 -.138E+01 0.463E+00   0.425E-04 -.609E-04 0.109E-02
   -.541E+02 0.105E+03 -.103E+02   0.531E+02 -.103E+03 0.108E+02   0.985E+00 -.257E+01 -.451E+00   -.502E-03 0.619E-03 -.724E-03
   0.119E+02 0.115E+03 0.117E+02   -.103E+02 -.114E+03 -.112E+02   -.160E+01 -.138E+01 -.483E+00   0.799E-05 0.191E-04 -.218E-03
   -.753E+01 0.340E+01 -.565E+02   0.762E+01 -.341E+01 0.562E+02   -.878E-01 0.168E-01 0.312E+00   0.419E-04 -.880E-04 -.715E-04
   0.224E+01 0.194E+02 -.452E+02   -.196E+01 -.194E+02 0.457E+02   -.283E+00 -.167E-01 -.464E+00   0.204E-03 -.164E-03 0.962E-03
   0.153E+00 0.275E+01 -.491E+02   -.107E+00 -.269E+01 0.494E+02   -.451E-01 -.575E-01 -.292E+00   0.147E-04 -.178E-03 -.446E-03
   0.116E+02 0.610E+01 0.442E+02   -.114E+02 -.588E+01 -.448E+02   -.145E+00 -.222E+00 0.603E+00   -.141E-03 -.304E-03 0.246E-03
   0.937E+01 -.133E+02 0.532E+02   -.961E+01 0.133E+02 -.525E+02   0.249E+00 0.701E-01 -.733E+00   0.663E-04 0.891E-04 0.811E-03
   0.103E+01 -.429E+00 0.547E+02   -.987E+00 0.408E+00 -.547E+02   -.415E-01 0.215E-01 0.941E-02   -.197E-04 -.551E-04 -.467E-03
   0.328E+01 -.442E+00 -.622E+02   -.320E+01 0.409E+00 0.619E+02   -.783E-01 0.340E-01 0.317E+00   -.133E-03 -.948E-04 0.102E-02
   0.693E+01 -.185E+02 -.566E+02   -.739E+01 0.183E+02 0.563E+02   0.454E+00 0.185E+00 0.304E+00   -.208E-03 0.222E-03 -.214E-02
   0.201E+01 0.405E+01 -.313E+02   -.190E+01 -.393E+01 0.324E+02   -.109E+00 -.123E+00 -.106E+01   0.328E-04 -.637E-04 0.523E-03
   -.574E+01 0.217E+01 0.437E+02   0.567E+01 -.216E+01 -.442E+02   0.690E-01 -.670E-02 0.549E+00   0.935E-04 -.194E-03 0.934E-03
   -.129E+02 -.100E+02 0.256E+02   0.127E+02 0.945E+01 -.267E+02   0.227E+00 0.559E+00 0.113E+01   0.192E-03 -.167E-03 -.199E-02
   0.319E+01 0.333E+01 0.731E+02   -.307E+01 -.326E+01 -.725E+02   -.117E+00 -.707E-01 -.664E+00   -.134E-04 -.384E-04 0.605E-03
   0.102E+02 0.412E+02 0.978E+00   -.112E+02 -.405E+02 -.870E+00   0.999E+00 -.737E+00 -.106E+00   0.185E-04 0.375E-04 0.577E-04
   0.693E+01 0.360E+02 0.630E+01   -.811E+01 -.356E+02 -.619E+01   0.118E+01 -.415E+00 -.111E+00   0.936E-04 0.172E-03 -.669E-03
   0.113E+02 0.428E+02 -.137E+01   -.123E+02 -.419E+02 0.186E+01   0.102E+01 -.941E+00 -.490E+00   0.846E-04 0.419E-04 0.638E-03
   -.856E+01 -.417E+02 0.185E+01   0.960E+01 0.409E+02 -.193E+01   -.104E+01 0.834E+00 0.783E-01   -.719E-05 0.208E-04 0.436E-03
   -.142E+02 -.315E+02 -.198E+01   0.160E+02 0.305E+02 0.195E+01   -.176E+01 0.103E+01 0.247E-01   -.192E-04 0.891E-04 -.393E-03
   -.860E+01 -.416E+02 0.327E+01   0.966E+01 0.409E+02 -.297E+01   -.107E+01 0.774E+00 -.296E+00   0.427E-05 0.107E-04 -.980E-04
   -.412E+02 -.131E+02 0.154E+01   0.410E+02 0.118E+02 -.144E+01   0.144E+00 0.129E+01 -.983E-01   0.514E-04 0.203E-04 0.524E-04
   -.439E+02 -.700E+01 0.609E+01   0.438E+02 0.609E+01 -.624E+01   0.191E-01 0.907E+00 0.152E+00   -.548E-04 -.919E-04 -.654E-03
   -.462E+02 -.175E+02 0.643E+00   0.456E+02 0.161E+02 -.444E-02   0.542E+00 0.146E+01 -.637E+00   -.441E-04 0.763E-04 0.636E-03
   0.424E+02 0.142E+02 0.375E+01   -.420E+02 -.130E+02 -.393E+01   -.343E+00 -.127E+01 0.173E+00   -.709E-05 -.162E-04 0.428E-03
   0.462E+02 -.510E-01 -.679E+01   -.463E+02 0.207E+01 0.657E+01   0.334E-01 -.203E+01 0.228E+00   -.901E-04 -.189E-03 -.338E-03
   0.402E+02 0.121E+02 0.296E+01   -.401E+02 -.109E+02 -.267E+01   -.139E+00 -.129E+01 -.290E+00   0.241E-04 -.441E-05 -.108E-03
   0.316E+02 -.285E+02 0.295E+00   -.304E+02 0.290E+02 -.185E+00   -.113E+01 -.511E+00 -.109E+00   -.224E-04 0.238E-04 0.746E-04
   0.252E+02 -.241E+02 -.563E+00   -.247E+02 0.248E+02 -.266E+00   -.531E+00 -.707E+00 0.832E+00   0.116E-04 -.308E-03 -.577E-03
   0.327E+02 -.282E+02 0.412E+01   -.315E+02 0.286E+02 -.349E+01   -.112E+01 -.411E+00 -.621E+00   -.104E-04 -.607E-04 0.611E-03
   -.309E+02 0.278E+02 -.210E+00   0.297E+02 -.284E+02 0.678E-01   0.123E+01 0.549E+00 0.135E+00   0.228E-04 0.157E-04 0.441E-03
   -.174E+02 0.178E+02 -.161E+02   0.171E+02 -.180E+02 0.144E+02   0.282E+00 0.205E+00 0.173E+01   0.124E-03 -.222E-04 -.427E-03
   -.307E+02 0.295E+02 0.301E+01   0.295E+02 -.301E+02 -.261E+01   0.116E+01 0.518E+00 -.394E+00   -.367E-05 0.418E-04 -.112E-03
   0.801E+00 0.950E+00 -.777E+02   -.885E+00 -.117E+01 0.856E+02   0.851E-01 0.220E+00 -.783E+01   -.674E-05 0.245E-05 0.628E-04
   -.116E+02 -.195E+02 -.343E+02   0.136E+02 0.244E+02 0.376E+02   -.203E+01 -.497E+01 -.336E+01   0.900E-05 0.160E-04 -.179E-04
   -.307E+00 -.334E+00 -.755E+02   0.356E+00 0.389E+00 0.834E+02   -.480E-01 -.541E-01 -.785E+01   -.791E-06 -.236E-06 -.534E-04
   0.165E-03 0.351E+00 -.750E+02   0.505E-03 -.381E+00 0.829E+02   -.951E-04 0.311E-01 -.786E+01   -.315E-05 -.640E-06 0.875E-04
   -.150E+01 -.669E+01 0.536E+02   0.171E+01 0.745E+01 -.605E+02   -.220E+00 -.782E+00 0.686E+01   0.759E-04 0.193E-03 -.254E-03
   -.692E+00 -.315E+00 -.713E+02   0.773E+00 0.384E+00 0.792E+02   -.800E-01 -.680E-01 -.787E+01   -.156E-05 -.102E-05 0.105E-03
   0.198E+02 0.416E+02 -.356E+02   -.225E+02 -.478E+02 0.393E+02   0.269E+01 0.617E+01 -.376E+01   -.150E-04 -.229E-04 -.384E-03
 -----------------------------------------------------------------------------------------------
   -.622E+00 -.160E+01 -.984E+02   0.604E-13 -.767E-12 0.767E-12   0.626E+00 0.160E+01 0.984E+02   -.111E-02 -.315E-02 -.379E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84513      0.68107      0.43263         0.000204      0.000017      0.000080
      2.72422      0.59586      7.40676        -0.004997     -0.000298      0.000137
      2.89621      0.69419     14.24531        -0.001833     -0.000671      0.000153
      1.87053      7.54050      6.39379         0.003383      0.001017      0.004187
      1.99909      7.58186     13.29128        -0.000671      0.001515     -0.002096
      1.87041      7.54874     20.22003        -0.000702     -0.000059      0.000264
      7.54822      2.10868      0.43711         0.001580      0.001283      0.001753
      7.61912      2.08372      7.38103         0.005678     -0.001475      0.001046
      7.48851      2.11264     14.26713         0.001549     -0.002529     -0.000313
     -2.65764      6.11892      6.36998         0.001057      0.002629      0.002641
     -2.84938      6.21936     13.26275        -0.001169     -0.000162     -0.001935
     -2.70385      6.13070     20.21375         0.000773      0.001581      0.001248
      3.94370      5.47071      0.44036        -0.000232      0.001384      0.000811
      3.97118      5.55147      7.38411         0.001882      0.000644     -0.001572
      3.95494      5.46906     14.28504        -0.000157      0.003538      0.000108
      0.82490      2.87526      6.41654        -0.001056      0.000992      0.004646
      0.77683      2.43965     13.08191        -0.000698     -0.006155     -0.005645
      0.82371      2.83920     20.20100        -0.000202     -0.000609     -0.000466
      1.94172      7.59397      3.89477        -0.000979      0.001779      0.003078
      1.99136      7.56216     10.79875        -0.011992     -0.004779     -0.001481
      1.94565      7.58607     17.72153         0.001738     -0.000287     -0.000949
      2.90491      0.72289      2.93442         0.000676      0.000286      0.000333
      2.96500      0.74829      9.88733        -0.002448      0.000684      0.001793
      2.87838      0.72301     16.75086        -0.000241      0.000659      0.000147
     -2.74663      6.14493      3.87409         0.002128     -0.000796      0.001768
     -2.74798      6.13531     10.77893         0.009322     -0.003105     -0.003533
     -2.75032      6.13867     17.71139         0.000255      0.001125     -0.001056
      7.46715      2.14895      2.93746         0.000594      0.002028     -0.000090
      7.36744      2.22428      9.85823         0.001514      0.000836      0.000521
      7.48010      2.18103     16.76490        -0.001031      0.001313     -0.000021
      0.82717      2.76778      3.91072         0.001899      0.001975      0.004458
      0.85744      2.99784     10.66273        -0.000338      0.004146     -0.007374
      0.82615      2.82749     17.69571        -0.001003      0.000489     -0.002162
      3.95333      5.38362      2.94146         0.000617      0.000891      0.001097
      3.94329      5.43824      9.88616        -0.001493      0.004614     -0.003649
      3.94145      5.32518     16.78129        -0.000290     -0.002658      0.000465
     -0.84112      4.01966      1.68478         0.004118      0.003689      0.000662
     -0.89371      4.07348      8.60169         0.004777      0.005141      0.001323
     -0.82224      4.00467     15.45082         0.003434      0.000395      0.000361
      5.62023      4.25718      5.13549         0.002730      0.002528      0.000063
      5.69189      4.17869     12.04808         0.002327      0.003251     -0.001861
      5.62526      4.24220     18.97042         0.003542      0.003356      0.000491
      1.70943      5.51926      1.69141        -0.002257      0.002087      0.001118
      1.71985      5.55961      8.60578        -0.003812      0.003388     -0.001982
      1.71238      5.54886     15.52000        -0.003675      0.003671      0.001729
      3.05934      2.72375      5.15524        -0.001077      0.001106      0.001257
      3.06734      2.69383     11.99448        -0.006496      0.003179     -0.001555
      3.06365      2.74399     18.94870        -0.003188      0.001824     -0.000191
     -0.85822      6.99077      1.68224         0.001163     -0.001613      0.000251
     -0.84881      6.98216      8.63744         0.000445      0.000631     -0.000765
     -0.86679      6.99428     15.51696        -0.000676     -0.003086      0.001457
      5.65035      1.28544      5.15006         0.000971      0.000254      0.001661
      5.65725      1.25452     12.03760        -0.000402     -0.001971     -0.000941
      5.63947      1.28011     18.95589         0.000619     -0.002860      0.000311
      5.02824      1.03006      1.64331        -0.001044     -0.000074      0.000293
      4.99180      1.03830      8.46845        -0.005533     -0.000269     -0.001481
      5.03951      1.02979     15.50227        -0.002757     -0.001825     -0.000782
     -0.24928      7.24863      5.10060         0.000852      0.001498      0.002292
     -0.15369      7.19064     12.05170        -0.007109     -0.000846      0.005962
     -0.24674      7.23943     18.91407        -0.000893     -0.000497     -0.000398
      6.15027      3.83319      1.63400         0.002146      0.000627     -0.000069
      6.12085      3.84224      8.44962         0.006146     -0.003044     -0.000808
      6.15291      3.86748     15.45893         0.003549     -0.001046     -0.001747
     -1.36706      4.41236      5.08762         0.001680      0.000224      0.001510
     -1.34976      4.53368     12.12357         0.002596     -0.003605      0.005178
     -1.36893      4.43186     18.94102         0.001459      0.000255      0.000556
      3.15241      3.39897      1.64120        -0.000073      0.003198      0.000570
      3.16398      3.44516      8.54389         0.000193      0.004950      0.001444
      3.10056      3.39293     15.41528        -0.001239      0.004596     -0.003016
      1.62326      4.85072      5.10145         0.000745      0.002162      0.000542
      1.60516      4.75266     12.27843        -0.002812     -0.000534      0.004927
      1.61532      4.86260     18.94447        -0.000595      0.001385      0.000489
      4.77691      8.26683      1.91358         0.000658      0.000718      0.001860
      4.72790      8.21127      9.11571        -0.002151     -0.005035      0.006037
      4.76638      8.26518     15.85769        -0.000384     -0.000030      0.004448
      4.77871      8.25605      5.36582         0.001363      0.000968      0.000197
      0.07402      0.22972     11.84499        -0.005618     -0.009428     -0.008843
      4.77656      8.26452     19.16345         0.000062      0.000156     -0.001956
      1.19350      2.06576      1.66260         0.000674      0.000621      0.000026
      1.18379      2.03807      8.56289         0.000237      0.001509      0.000308
      1.17001      2.02094     15.51753        -0.000038     -0.000538     -0.001516
      3.57613      6.19502      5.10171         0.000785      0.001204     -0.001195
      3.55945      6.12786     12.12300        -0.000345      0.002099      0.000314
      3.57394      6.19057     18.96676         0.000484     -0.000244      0.000215
      2.38535      8.26933      1.66281         0.000421      0.001411     -0.000007
      7.10086      0.02489      8.53777        -0.003287      0.001186      0.003315
      7.18727      0.01035     15.54568        -0.000396      0.000235      0.000099
     -2.38742      8.26670      5.09169         0.000990      0.001443     -0.001085
     -2.17065      8.24452     12.04985        -0.004262      0.000134      0.001645
     -2.37756      8.26875     18.95982         0.000405      0.001375     -0.000102
      5.96923      6.19564      1.65772         0.000062      0.000563      0.000032
     -3.44671      6.18456      8.51285         0.007029     -0.002198      0.001672
      5.94202      6.22385     15.53687        -0.000271      0.000206     -0.000292
      8.35685      2.05264      5.09636        -0.000063      0.000659     -0.000588
      7.97988      2.27013     12.04848         0.001218     -0.004434      0.002362
      8.35366      2.07055     18.96242        -0.000638      0.000137      0.000182
      0.01374      5.51526      6.83587         0.001335      0.000692      0.000044
      0.00908      5.58037     13.85426        -0.000744     -0.000071      0.001852
      0.00238      5.52128     20.69432         0.000553      0.001065      0.000327
      4.75616      2.78618      6.78616        -0.000018      0.003377      0.000159
      4.74238      2.73398     13.78700        -0.000332      0.000053     -0.001151
      4.77186      2.74928     20.66569         0.000092      0.000550     -0.000150
      4.77948      2.75370      3.38193         0.000981      0.000740     -0.000769
      4.75667      2.74649     10.25439         0.001011      0.000203      0.001606
      4.77492      2.78275     17.25635        -0.000077      0.000777     -0.000642
     -0.00348      5.51429      3.37008         0.000230      0.001458      0.000266
      0.04950      5.44477     10.30498         0.000487      0.002641      0.003646
     -0.00295      5.49288     17.24394        -0.000187     -0.000197      0.000773
      3.67551      0.24854      1.67247         0.001951      0.006689      0.001170
      3.65813      0.23394      8.59295         0.004978      0.003812     -0.000001
      3.68405      0.25558     15.51638         0.001051      0.006828      0.002423
      1.10598      8.02477      5.12903         0.001009      0.005921     -0.003387
      1.18153      8.00266     12.04366        -0.001474      0.002687      0.002504
      1.10576      8.02138     18.95579        -0.000492      0.006695      0.003707
      7.50176      3.04965      1.67243        -0.004596     -0.003061      0.000867
      7.47763      3.07789      8.56138        -0.009722      0.000674      0.004102
      7.49126      3.06776     15.49816        -0.006186      0.000257      0.002599
     -2.70882      5.20918      5.11015        -0.000439     -0.000901     -0.005842
     -2.74009      5.25757     12.05318        -0.002987     -0.005562      0.002686
     -2.72089      5.21505     18.96252        -0.004833     -0.003916      0.001827
      3.15481      4.96113      1.67803         0.004299     -0.001938      0.000057
      3.16783      5.00856      8.59427         0.008179     -0.001136      0.001979
      3.14128      4.95157     15.50894         0.003900     -0.005163      0.001454
      1.61411      3.28860      5.14170         0.002861     -0.000493     -0.006682
      1.60966      3.21905     11.99783         0.012268     -0.003581      0.001734
      1.61663      3.29968     18.95106         0.005684     -0.001630      0.001583
      4.76818      8.22865      6.34327         0.000952      0.000165     -0.002637
      0.40430      1.05741     12.35102        -0.004328     -0.012955     -0.016981
     -4.76930      8.27142     20.14220         0.000248      0.000624      0.002249
      4.77706      8.26290      2.89185         0.000555      0.000938      0.000133
      0.11776      0.37093     10.84080        -0.009359     -0.021651     -0.015277
     -4.77534      8.27413     16.83729         0.000291      0.000862     -0.001548
      4.38575      7.42236      9.59249        -0.007251     -0.022138     -0.009054
 -----------------------------------------------------------------------------------
    total drift:                                0.002301     -0.004279     -0.005631


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70057197 eV

  energy  without entropy=     -941.70057197  energy(sigma->0) =     -941.70057197
 
 d Force = 0.2293338E-02[ 0.210E-02, 0.248E-02]  d Energy = 0.2312542E-02-0.192E-04
 d Force = 0.5527051E+00[ 0.548E+00, 0.558E+00]  d Ewald  = 0.5528445E+00-0.139E-03


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.55011     -4.38073     -0.23426
     -4.38073    -51.50563      0.08506
     -0.23426      0.08506    -49.85358
  FORCES: max atom, RMS     0.028102    0.006021
  FORCE total and by dimension    0.069438    0.022138
  Stress total and by dimension   86.797626   51.505626
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.233E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.1140
 eigenvalue spectrum of G is  0.6754  7.3333  7.3333


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


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

 real space projection operators:
  total allocation   :      61454.60 KBytes
  max/ min on nodes  :       5759.04       4791.09

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   13.26: real time   13.33


----------------------------------------- Iteration   26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.65

 eigenvalue-minimisations  :  4302
 total energy-change (2. order) :-0.7124692E-04  (-0.2645576E-01)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8837341 magnetization 

 Broyden mixing:
  rms(total) = 0.11780E-01    rms(broyden)= 0.11721E-01
  rms(prec ) = 0.11986E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.37059463
  -Hartree energ DENC   =    -17321.20852418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94491291
  PAW double counting   =    101780.23443198  -101776.77869834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.59057185
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70064364 eV

  energy without entropy =     -941.70064364  energy(sigma->0) =     -941.70064364


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




----------------------------------------- Iteration   26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5782555E-03  (-0.6520196E-03)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8836554 magnetization 

 Broyden mixing:
  rms(total) = 0.54370E-02    rms(broyden)= 0.54203E-02
  rms(prec ) = 0.56844E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9995
  0.9995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.37059463
  -Hartree energ DENC   =    -17321.18629535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94382244
  PAW double counting   =    101779.85100498  -101776.39557858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61198122
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70122189 eV

  energy without entropy =     -941.70122189  energy(sigma->0) =     -941.70122189


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




----------------------------------------- Iteration   26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4985
 total energy-change (2. order) : 0.5402714E-04  (-0.2008791E-04)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8837109 magnetization 

 Broyden mixing:
  rms(total) = 0.32944E-02    rms(broyden)= 0.32921E-02
  rms(prec ) = 0.34548E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6213
  1.0206  2.2221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.37059463
  -Hartree energ DENC   =    -17321.16653122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94294485
  PAW double counting   =    101779.49228345  -101776.03707387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63059692
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70116786 eV

  energy without entropy =     -941.70116786  energy(sigma->0) =     -941.70116786


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




----------------------------------------- Iteration   26(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4170
 total energy-change (2. order) : 0.1083914E-04  (-0.1355883E-04)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8837693 magnetization 

 Broyden mixing:
  rms(total) = 0.94575E-03    rms(broyden)= 0.94428E-03
  rms(prec ) = 0.10064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4056
  2.2263  0.9952  0.9952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.37059463
  -Hartree energ DENC   =    -17321.15009995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94259719
  PAW double counting   =    101778.94860182  -101775.49384279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64621914
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70115702 eV

  energy without entropy =     -941.70115702  energy(sigma->0) =     -941.70115702


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




----------------------------------------- Iteration   26(   5)  ---------------------------------------


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

 eigenvalue-minimisations  :  5036
 total energy-change (2. order) : 0.3206820E-05  (-0.1002098E-05)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8837552 magnetization 

 Broyden mixing:
  rms(total) = 0.39856E-03    rms(broyden)= 0.39836E-03
  rms(prec ) = 0.42318E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3986
  2.3470  1.1650  1.1650  0.9173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.37059463
  -Hartree energ DENC   =    -17321.15110816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94273532
  PAW double counting   =    101778.93464409  -101775.47987098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64535992
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70115382 eV

  energy without entropy =     -941.70115382  energy(sigma->0) =     -941.70115382


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




----------------------------------------- Iteration   26(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.58: real time    0.58
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.94: real time    0.94

 eigenvalue-minimisations  :  2932
 total energy-change (2. order) :-0.2802699E-07  (-0.2493348E-06)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8837552 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.37059463
  -Hartree energ DENC   =    -17321.15131209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94281282
  PAW double counting   =    101778.91272256  -101775.45787162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64531136
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70115385 eV

  energy without entropy =     -941.70115385  energy(sigma->0) =     -941.70115385


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




 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 -71.2507       2 -71.6338       3 -71.5801       4 -71.3763       5 -71.7975
       6 -71.2412       7 -71.2399       8 -71.6220       9 -71.6106      10 -71.4140
      11 -71.7493      12 -71.2554      13 -71.2532      14 -71.5243      15 -71.5904
      16 -71.3778      17 -72.0817      18 -71.2401      19 -71.3357      20 -71.8038
      21 -71.3053      22 -71.2377      23 -71.6491      24 -71.4517      25 -71.3482
      26 -71.7216      27 -71.3154      28 -71.2288      29 -71.7093      30 -71.4338
      31 -71.3366      32 -71.7520      33 -71.3189      34 -71.2393      35 -71.7221
      36 -71.4507      37 -71.4649      38 -71.8137      39 -71.7802      40 -71.6141
      41 -72.0456      42 -71.5196      43 -71.4705      44 -71.7535      45 -71.7427
      46 -71.6202      47 -71.9740      48 -71.5162      49 -71.4687      50 -71.8168
      51 -71.7719      52 -71.5917      53 -72.1159      54 -71.5035      55 -71.4477
      56 -71.8700      57 -71.7115      58 -71.5635      59 -72.1268      60 -71.4862
      61 -71.4428      62 -71.8272      63 -71.6994      64 -71.5602      65 -72.0523
      66 -71.4967      67 -71.4528      68 -71.7780      69 -71.7366      70 -71.5760
      71 -72.0484      72 -71.4913      73 -70.9229      74 -71.4996      75 -71.0891
      76 -71.0845      77 -73.4358      78 -70.9738      79 -44.3482      80 -44.9291
      81 -44.6918      82 -44.4519      83 -45.2591      84 -44.3769      85 -44.3182
      86 -44.7464      87 -44.5236      88 -44.4642      89 -44.9465      90 -44.3796
      91 -44.3200      92 -44.8240      93 -44.5341      94 -44.4499      95 -45.0780
      96 -44.3685      97 -44.8645      98 -44.9013      99 -44.6437     100 -44.7209
     101 -45.0336     102 -44.5689     103 -44.7137     104 -45.0881     105 -44.8097
     106 -44.6167     107 -45.0436     108 -44.7247     109 -86.2861     110 -86.6713
     111 -86.5548     112 -86.4001     113 -86.8809     114 -86.3204     115 -86.2815
     116 -86.6670     117 -86.5629     118 -86.4178     119 -86.8169     120 -86.3312
     121 -86.2893     122 -86.6384     123 -86.5628     124 -86.4152     125 -86.9038
     126 -86.3284     127 -35.8408     128 -36.6615     129 -35.6907     130 -35.6514
     131 -36.3878     132 -35.7172     133 -36.2452
 
 
 
 E-fermi :   2.2561     XC(G=0): -10.0015     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3730      2.00000
      2     -36.2226      2.00000
      3     -36.1986      2.00000
      4     -36.1577      2.00000
      5     -36.1490      2.00000
      6     -36.0865      2.00000
      7     -36.0421      2.00000
      8     -36.0344      2.00000
      9     -35.9729      2.00000
     10     -35.9477      2.00000
     11     -35.9193      2.00000
     12     -35.8739      2.00000
     13     -35.8537      2.00000
     14     -35.8430      2.00000
     15     -35.8212      2.00000
     16     -35.8109      2.00000
     17     -35.7578      2.00000
     18     -35.7331      2.00000
     19     -35.6881      2.00000
     20     -35.6602      2.00000
     21     -35.6501      2.00000
     22     -35.5882      2.00000
     23     -35.5764      2.00000
     24     -35.5737      2.00000
     25     -35.5044      2.00000
     26     -35.5012      2.00000
     27     -35.4932      2.00000
     28     -35.4708      2.00000
     29     -35.4454      2.00000
     30     -35.4426      2.00000
     31     -18.6257      2.00000
     32     -18.5647      2.00000
     33     -18.5404      2.00000
     34     -18.4060      2.00000
     35     -18.3654      2.00000
     36     -18.2990      2.00000
     37     -18.2740      2.00000
     38     -18.2397      2.00000
     39     -18.2340      2.00000
     40     -18.1705      2.00000
     41     -18.1343      2.00000
     42     -18.0854      2.00000
     43     -18.0739      2.00000
     44     -18.0677      2.00000
     45     -18.0120      2.00000
     46     -18.0052      2.00000
     47     -17.9802      2.00000
     48     -17.8984      2.00000
     49     -17.8957      2.00000
     50     -17.6719      2.00000
     51     -17.5640      2.00000
     52     -17.5173      2.00000
     53     -17.5108      2.00000
     54     -17.4720      2.00000
     55     -17.4311      2.00000
     56     -17.4117      2.00000
     57     -17.3933      2.00000
     58     -17.3571      2.00000
     59     -17.3419      2.00000
     60     -17.3193      2.00000
     61     -17.2989      2.00000
     62     -17.2917      2.00000
     63     -17.2829      2.00000
     64     -17.2608      2.00000
     65     -17.2415      2.00000
     66     -17.2330      2.00000
     67     -17.1959      2.00000
     68     -17.1755      2.00000
     69     -17.1744      2.00000
     70     -17.1591      2.00000
     71     -17.1544      2.00000
     72     -17.1473      2.00000
     73     -17.1367      2.00000
     74     -17.1346      2.00000
     75     -17.1150      2.00000
     76     -17.1012      2.00000
     77     -17.0876      2.00000
     78     -17.0775      2.00000
     79     -17.0598      2.00000
     80     -17.0549      2.00000
     81     -17.0509      2.00000
     82     -17.0304      2.00000
     83     -17.0157      2.00000
     84     -17.0076      2.00000
     85     -17.0060      2.00000
     86     -16.9871      2.00000
     87     -16.9817      2.00000
     88     -16.9748      2.00000
     89     -16.9647      2.00000
     90     -16.9619      2.00000
     91     -16.9542      2.00000
     92     -16.9455      2.00000
     93     -16.9411      2.00000
     94     -16.9275      2.00000
     95     -16.9100      2.00000
     96     -16.9017      2.00000
     97     -16.8838      2.00000
     98     -16.8768      2.00000
     99     -16.8704      2.00000
    100     -16.8582      2.00000
    101     -16.8439      2.00000
    102     -16.8417      2.00000
    103     -16.8293      2.00000
    104     -16.8262      2.00000
    105     -16.8170      2.00000
    106     -16.8094      2.00000
    107     -16.8001      2.00000
    108     -16.7882      2.00000
    109     -16.7801      2.00000
    110     -16.7576      2.00000
    111     -16.7490      2.00000
    112     -16.7390      2.00000
    113     -16.7158      2.00000
    114     -16.7139      2.00000
    115     -16.7115      2.00000
    116     -16.7065      2.00000
    117     -16.6925      2.00000
    118     -16.6897      2.00000
    119     -16.6734      2.00000
    120     -16.6613      2.00000
    121     -16.6461      2.00000
    122     -16.6330      2.00000
    123     -16.6116      2.00000
    124     -16.6076      2.00000
    125     -16.6020      2.00000
    126     -16.5890      2.00000
    127     -16.5786      2.00000
    128     -16.5753      2.00000
    129     -16.5555      2.00000
    130     -16.5539      2.00000
    131     -16.5402      2.00000
    132     -16.5002      2.00000
    133     -16.4985      2.00000
    134     -16.4678      2.00000
    135     -16.4311      2.00000
    136     -16.4306      2.00000
    137     -16.4126      2.00000
    138     -16.3648      2.00000
    139     -16.3567      2.00000
    140     -15.7508      2.00000
    141     -15.6853      2.00000
    142     -15.6753      2.00000
    143     -15.6452      2.00000
    144     -15.5596      2.00000
    145     -15.5063      2.00000
    146     -15.4672      2.00000
    147     -15.4620      2.00000
    148     -15.4407      2.00000
    149     -15.4362      2.00000
    150     -15.4074      2.00000
    151     -15.3804      2.00000
    152     -15.3510      2.00000
    153     -15.3468      2.00000
    154     -15.3440      2.00000
    155     -15.3322      2.00000
    156     -15.3278      2.00000
    157     -15.2927      2.00000
    158     -15.2701      2.00000
    159     -15.2657      2.00000
    160     -15.2363      2.00000
    161     -15.2067      2.00000
    162     -15.1938      2.00000
    163     -15.1896      2.00000
    164     -15.1843      2.00000
    165     -15.1829      2.00000
    166     -15.1639      2.00000
    167     -15.1460      2.00000
    168     -15.1348      2.00000
    169     -15.1283      2.00000
    170     -15.1197      2.00000
    171     -15.1028      2.00000
    172     -15.0991      2.00000
    173     -15.0773      2.00000
    174     -15.0706      2.00000
    175     -15.0697      2.00000
    176     -15.0197      2.00000
    177     -15.0050      2.00000
    178     -15.0029      2.00000
    179     -14.9827      2.00000
    180     -14.9747      2.00000
    181     -14.9711      2.00000
    182     -14.9426      2.00000
    183     -14.9381      2.00000
    184     -14.9329      2.00000
    185     -14.9290      2.00000
    186     -14.9035      2.00000
    187     -14.8783      2.00000
    188     -14.8723      2.00000
    189     -14.8420      2.00000
    190     -14.8393      2.00000
    191     -14.8373      2.00000
    192     -14.7760      2.00000
    193     -14.7716      2.00000
    194     -14.7565      2.00000
    195     -14.6576      2.00000
    196     -14.6388      2.00000
    197     -14.5372      2.00000
    198     -14.4707      2.00000
    199      -6.2095      2.00000
    200      -5.4892      2.00000
    201      -5.2174      2.00000
    202      -5.1762      2.00000
    203      -5.1680      2.00000
    204      -5.1052      2.00000
    205      -5.0135      2.00000
    206      -4.9940      2.00000
    207      -4.9564      2.00000
    208      -4.9091      2.00000
    209      -4.8990      2.00000
    210      -4.8263      2.00000
    211      -4.7743      2.00000
    212      -4.7606      2.00000
    213      -4.6783      2.00000
    214      -4.6716      2.00000
    215      -4.6571      2.00000
    216      -4.6041      2.00000
    217      -4.6025      2.00000
    218      -3.3642      2.00000
    219      -3.3194      2.00000
    220      -3.2913      2.00000
    221      -3.2266      2.00000
    222      -3.1523      2.00000
    223      -3.1002      2.00000
    224      -3.0832      2.00000
    225      -3.0568      2.00000
    226      -3.0522      2.00000
    227      -2.9780      2.00000
    228      -2.9666      2.00000
    229      -2.9596      2.00000
    230      -2.9297      2.00000
    231      -2.9167      2.00000
    232      -2.9018      2.00000
    233      -2.8740      2.00000
    234      -2.8576      2.00000
    235      -2.8529      2.00000
    236      -2.8333      2.00000
    237      -2.8146      2.00000
    238      -2.7979      2.00000
    239      -2.7849      2.00000
    240      -2.7748      2.00000
    241      -2.7652      2.00000
    242      -2.7496      2.00000
    243      -2.7289      2.00000
    244      -2.7106      2.00000
    245      -2.6761      2.00000
    246      -2.6605      2.00000
    247      -2.6430      2.00000
    248      -2.6382      2.00000
    249      -2.6270      2.00000
    250      -2.6154      2.00000
    251      -2.6004      2.00000
    252      -2.5916      2.00000
    253      -2.5498      2.00000
    254      -2.5284      2.00000
    255      -2.5175      2.00000
    256      -2.5110      2.00000
    257      -2.4953      2.00000
    258      -2.4785      2.00000
    259      -2.4621      2.00000
    260      -2.4542      2.00000
    261      -2.3969      2.00000
    262      -2.3821      2.00000
    263      -2.3783      2.00000
    264      -2.3580      2.00000
    265      -2.3533      2.00000
    266      -2.3328      2.00000
    267      -2.3082      2.00000
    268      -2.2955      2.00000
    269      -2.2884      2.00000
    270      -2.2084      2.00000
    271      -2.2041      2.00000
    272      -2.1986      2.00000
    273      -2.1788      2.00000
    274      -2.1748      2.00000
    275      -2.1714      2.00000
    276      -1.9479      2.00000
    277      -1.6410      2.00000
    278      -1.3337      2.00000
    279      -1.2709      2.00000
    280      -1.2457      2.00000
    281      -1.0756      2.00000
    282      -1.0672      2.00000
    283      -1.0120      2.00000
    284      -0.9626      2.00000
    285      -0.9195      2.00000
    286      -0.9141      2.00000
    287      -0.8820      2.00000
    288      -0.8661      2.00000
    289      -0.8501      2.00000
    290      -0.8259      2.00000
    291      -0.7592      2.00000
    292      -0.7513      2.00000
    293      -0.7172      2.00000
    294      -0.7123      2.00000
    295      -0.6797      2.00000
    296      -0.6516      2.00000
    297      -0.6414      2.00000
    298      -0.6258      2.00000
    299      -0.6082      2.00000
    300      -0.5891      2.00000
    301      -0.5741      2.00000
    302      -0.5637      2.00000
    303      -0.5539      2.00000
    304      -0.5366      2.00000
    305      -0.5183      2.00000
    306      -0.4966      2.00000
    307      -0.4533      2.00000
    308      -0.4361      2.00000
    309      -0.4129      2.00000
    310      -0.4078      2.00000
    311      -0.4027      2.00000
    312      -0.3905      2.00000
    313      -0.3856      2.00000
    314      -0.3772      2.00000
    315      -0.3708      2.00000
    316      -0.3536      2.00000
    317      -0.3190      2.00000
    318      -0.3100      2.00000
    319      -0.2944      2.00000
    320      -0.2842      2.00000
    321      -0.2672      2.00000
    322      -0.2591      2.00000
    323      -0.2321      2.00000
    324      -0.2279      2.00000
    325      -0.1927      2.00000
    326      -0.1843      2.00000
    327      -0.1353      2.00000
    328      -0.1288      2.00000
    329      -0.1203      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0971      2.00000
    333      -0.0762      2.00000
    334      -0.0650      2.00000
    335      -0.0361      2.00000
    336      -0.0076      2.00000
    337       0.0000      2.00000
    338       0.0198      2.00000
    339       0.0613      2.00000
    340       0.0725      2.00000
    341       0.0937      2.00000
    342       0.1461      2.00000
    343       0.1529      2.00000
    344       0.1600      2.00000
    345       0.1744      2.00000
    346       0.2076      2.00000
    347       0.2205      2.00000
    348       0.2268      2.00000
    349       0.2605      2.00000
    350       0.2660      2.00000
    351       0.2707      2.00000
    352       0.2742      2.00000
    353       0.2827      2.00000
    354       0.3079      2.00000
    355       0.3607      2.00000
    356       0.3668      2.00000
    357       0.3756      2.00000
    358       0.3894      2.00000
    359       0.3996      2.00000
    360       0.4308      2.00000
    361       0.4375      2.00000
    362       0.4436      2.00000
    363       0.5069      2.00000
    364       0.5105      2.00000
    365       0.5560      2.00000
    366       0.6336      2.00000
    367       0.6365      2.00000
    368       0.7362      2.00000
    369       0.7667      2.00000
    370       0.7924      2.00000
    371       0.8806      2.00000
    372       0.9036      2.00000
    373       0.9240      2.00000
    374       0.9803      2.00000
    375       0.9959      2.00000
    376       1.0052      2.00000
    377       1.0241      2.00000
    378       1.0324      2.00000
    379       1.0620      2.00000
    380       1.0632      2.00000
    381       1.0895      2.00000
    382       1.1074      2.00000
    383       1.1320      2.00000
    384       1.1543      2.00000
    385       1.1655      2.00000
    386       1.1725      2.00000
    387       1.1902      2.00000
    388       1.1981      2.00000
    389       1.2085      2.00000
    390       1.2297      2.00000
    391       1.2510      2.00000
    392       1.2763      2.00000
    393       1.2824      2.00000
    394       1.2992      2.00000
    395       1.3075      2.00000
    396       1.3118      2.00000
    397       1.3339      2.00000
    398       1.3596      2.00000
    399       1.3975      2.00000
    400       1.4139      2.00000
    401       1.4260      2.00000
    402       1.4400      2.00000
    403       1.4478      2.00000
    404       1.4673      2.00000
    405       1.4712      2.00000
    406       1.4752      2.00000
    407       1.4970      2.00000
    408       1.5110      2.00000
    409       1.5209      2.00000
    410       1.5580      2.00000
    411       1.5659      2.00000
    412       1.5743      2.00000
    413       1.6009      2.00000
    414       1.6103      2.00000
    415       1.6242      2.00000
    416       1.6392      2.00000
    417       1.6580      2.00000
    418       1.6863      2.00000
    419       1.7045      2.00000
    420       1.7239      2.00000
    421       1.7280      2.00000
    422       1.7582      2.00000
    423       1.7636      2.00000
    424       1.8222      2.00000
    425       1.8286      2.00000
    426       1.8454      2.00000
    427       1.8984      2.00000
    428       1.8995      2.00000
    429       1.9244      2.00000
    430       1.9750      2.00000
    431       1.9808      2.00000
    432       1.9941      2.00000
    433       7.0256      0.00000
    434       7.6774      0.00000
    435       7.7340      0.00000
    436       8.1186      0.00000
    437       8.1600      0.00000
    438       8.2582      0.00000
    439       8.3583      0.00000
    440       8.4182      0.00000
    441       8.4354      0.00000
    442       8.4882      0.00000
    443       8.5141      0.00000
    444       8.5425      0.00000
    445       8.5694      0.00000
    446       8.5911      0.00000
    447       8.6100      0.00000
    448       8.6394      0.00000
    449       8.7006      0.00000
    450       8.7065      0.00000
    451       8.7352      0.00000
    452       8.7508      0.00000
    453       8.7708      0.00000
    454       8.8026      0.00000
    455       8.8381      0.00000
    456       8.8524      0.00000
    457       8.8810      0.00000
    458       8.8914      0.00000
    459       8.9190      0.00000
    460       8.9288      0.00000
    461       8.9331      0.00000
    462       8.9375      0.00000
    463       8.9637      0.00000
    464       8.9719      0.00000
    465       8.9876      0.00000
    466       8.9962      0.00000
    467       9.0312      0.00000
    468       9.0500      0.00000
    469       9.0739      0.00000
    470       9.1052      0.00000
    471       9.1338      0.00000
    472       9.1796      0.00000
    473       9.1905      0.00000
    474       9.2108      0.00000
    475       9.2166      0.00000
    476       9.2294      0.00000
    477       9.2333      0.00000
    478       9.2612      0.00000
    479       9.2705      0.00000
    480       9.2909      0.00000
    481       9.2974      0.00000
    482       9.3028      0.00000
    483       9.3126      0.00000
    484       9.3265      0.00000
    485       9.3551      0.00000
    486       9.3827      0.00000
    487       9.3900      0.00000
    488       9.4159      0.00000
    489       9.4323      0.00000
    490       9.4429      0.00000
    491       9.4626      0.00000
    492       9.4672      0.00000
    493       9.4796      0.00000
    494       9.4836      0.00000
    495       9.5045      0.00000
    496       9.5166      0.00000
    497       9.5257      0.00000
    498       9.5533      0.00000
    499       9.5616      0.00000
    500       9.5876      0.00000
    501       9.6104      0.00000
    502       9.6172      0.00000
    503       9.6254      0.00000
    504       9.6395      0.00000
    505       9.6529      0.00000
    506       9.6642      0.00000
    507       9.6777      0.00000
    508       9.6792      0.00000
    509       9.6878      0.00000
    510       9.7158      0.00000
    511       9.7224      0.00000
    512       9.7330      0.00000
    513       9.7599      0.00000
    514       9.7630      0.00000
    515       9.7799      0.00000
    516       9.7970      0.00000
    517       9.8049      0.00000
    518       9.8090      0.00000
    519       9.8275      0.00000
    520       9.8447      0.00000
    521       9.8514      0.00000
    522       9.8698      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3730      2.00000
      2     -36.2225      2.00000
      3     -36.1986      2.00000
      4     -36.1577      2.00000
      5     -36.1490      2.00000
      6     -36.0865      2.00000
      7     -36.0421      2.00000
      8     -36.0344      2.00000
      9     -35.9729      2.00000
     10     -35.9478      2.00000
     11     -35.9193      2.00000
     12     -35.8739      2.00000
     13     -35.8537      2.00000
     14     -35.8430      2.00000
     15     -35.8212      2.00000
     16     -35.8109      2.00000
     17     -35.7578      2.00000
     18     -35.7331      2.00000
     19     -35.6881      2.00000
     20     -35.6602      2.00000
     21     -35.6501      2.00000
     22     -35.5882      2.00000
     23     -35.5764      2.00000
     24     -35.5736      2.00000
     25     -35.5044      2.00000
     26     -35.5011      2.00000
     27     -35.4932      2.00000
     28     -35.4708      2.00000
     29     -35.4454      2.00000
     30     -35.4426      2.00000
     31     -18.6562      2.00000
     32     -18.5874      2.00000
     33     -18.4999      2.00000
     34     -18.4332      2.00000
     35     -18.3520      2.00000
     36     -18.3256      2.00000
     37     -18.2682      2.00000
     38     -18.2426      2.00000
     39     -18.2023      2.00000
     40     -18.1593      2.00000
     41     -18.1069      2.00000
     42     -18.0844      2.00000
     43     -18.0770      2.00000
     44     -18.0523      2.00000
     45     -18.0275      2.00000
     46     -18.0082      2.00000
     47     -17.9758      2.00000
     48     -17.9201      2.00000
     49     -17.8662      2.00000
     50     -17.6286      2.00000
     51     -17.5970      2.00000
     52     -17.5059      2.00000
     53     -17.4897      2.00000
     54     -17.4652      2.00000
     55     -17.4491      2.00000
     56     -17.4309      2.00000
     57     -17.3835      2.00000
     58     -17.3614      2.00000
     59     -17.3313      2.00000
     60     -17.3168      2.00000
     61     -17.3071      2.00000
     62     -17.2783      2.00000
     63     -17.2682      2.00000
     64     -17.2553      2.00000
     65     -17.2332      2.00000
     66     -17.2239      2.00000
     67     -17.2060      2.00000
     68     -17.2044      2.00000
     69     -17.1797      2.00000
     70     -17.1636      2.00000
     71     -17.1551      2.00000
     72     -17.1471      2.00000
     73     -17.1384      2.00000
     74     -17.1324      2.00000
     75     -17.1182      2.00000
     76     -17.1120      2.00000
     77     -17.1048      2.00000
     78     -17.0774      2.00000
     79     -17.0672      2.00000
     80     -17.0584      2.00000
     81     -17.0566      2.00000
     82     -17.0326      2.00000
     83     -17.0277      2.00000
     84     -17.0183      2.00000
     85     -17.0036      2.00000
     86     -16.9898      2.00000
     87     -16.9834      2.00000
     88     -16.9789      2.00000
     89     -16.9693      2.00000
     90     -16.9624      2.00000
     91     -16.9519      2.00000
     92     -16.9426      2.00000
     93     -16.9372      2.00000
     94     -16.9284      2.00000
     95     -16.9153      2.00000
     96     -16.9010      2.00000
     97     -16.8903      2.00000
     98     -16.8790      2.00000
     99     -16.8597      2.00000
    100     -16.8466      2.00000
    101     -16.8428      2.00000
    102     -16.8376      2.00000
    103     -16.8354      2.00000
    104     -16.8233      2.00000
    105     -16.8203      2.00000
    106     -16.8091      2.00000
    107     -16.7991      2.00000
    108     -16.7749      2.00000
    109     -16.7693      2.00000
    110     -16.7651      2.00000
    111     -16.7509      2.00000
    112     -16.7410      2.00000
    113     -16.7340      2.00000
    114     -16.7245      2.00000
    115     -16.7174      2.00000
    116     -16.7139      2.00000
    117     -16.7043      2.00000
    118     -16.6816      2.00000
    119     -16.6662      2.00000
    120     -16.6549      2.00000
    121     -16.6311      2.00000
    122     -16.6276      2.00000
    123     -16.6106      2.00000
    124     -16.6056      2.00000
    125     -16.6011      2.00000
    126     -16.5873      2.00000
    127     -16.5848      2.00000
    128     -16.5726      2.00000
    129     -16.5595      2.00000
    130     -16.5511      2.00000
    131     -16.5386      2.00000
    132     -16.5134      2.00000
    133     -16.4869      2.00000
    134     -16.4729      2.00000
    135     -16.4442      2.00000
    136     -16.4159      2.00000
    137     -16.3977      2.00000
    138     -16.3783      2.00000
    139     -16.3593      2.00000
    140     -15.7469      2.00000
    141     -15.6960      2.00000
    142     -15.6794      2.00000
    143     -15.6052      2.00000
    144     -15.5503      2.00000
    145     -15.5126      2.00000
    146     -15.4924      2.00000
    147     -15.4773      2.00000
    148     -15.4394      2.00000
    149     -15.4151      2.00000
    150     -15.4076      2.00000
    151     -15.3860      2.00000
    152     -15.3760      2.00000
    153     -15.3568      2.00000
    154     -15.3375      2.00000
    155     -15.3234      2.00000
    156     -15.3124      2.00000
    157     -15.2885      2.00000
    158     -15.2715      2.00000
    159     -15.2584      2.00000
    160     -15.2354      2.00000
    161     -15.2209      2.00000
    162     -15.2142      2.00000
    163     -15.1997      2.00000
    164     -15.1900      2.00000
    165     -15.1799      2.00000
    166     -15.1561      2.00000
    167     -15.1526      2.00000
    168     -15.1456      2.00000
    169     -15.1290      2.00000
    170     -15.1206      2.00000
    171     -15.0958      2.00000
    172     -15.0809      2.00000
    173     -15.0697      2.00000
    174     -15.0637      2.00000
    175     -15.0594      2.00000
    176     -15.0509      2.00000
    177     -15.0248      2.00000
    178     -15.0134      2.00000
    179     -15.0063      2.00000
    180     -14.9793      2.00000
    181     -14.9635      2.00000
    182     -14.9545      2.00000
    183     -14.9392      2.00000
    184     -14.9264      2.00000
    185     -14.9009      2.00000
    186     -14.8973      2.00000
    187     -14.8774      2.00000
    188     -14.8649      2.00000
    189     -14.8434      2.00000
    190     -14.8384      2.00000
    191     -14.8047      2.00000
    192     -14.7852      2.00000
    193     -14.7690      2.00000
    194     -14.7471      2.00000
    195     -14.6433      2.00000
    196     -14.6288      2.00000
    197     -14.5260      2.00000
    198     -14.4751      2.00000
    199      -6.2196      2.00000
    200      -5.3789      2.00000
    201      -5.2798      2.00000
    202      -5.1947      2.00000
    203      -5.1249      2.00000
    204      -5.0494      2.00000
    205      -5.0270      2.00000
    206      -4.9966      2.00000
    207      -4.9506      2.00000
    208      -4.9163      2.00000
    209      -4.9057      2.00000
    210      -4.8231      2.00000
    211      -4.8022      2.00000
    212      -4.7787      2.00000
    213      -4.7145      2.00000
    214      -4.6856      2.00000
    215      -4.6671      2.00000
    216      -4.6149      2.00000
    217      -4.5475      2.00000
    218      -3.5772      2.00000
    219      -3.4309      2.00000
    220      -3.3386      2.00000
    221      -3.2571      2.00000
    222      -3.1580      2.00000
    223      -3.1453      2.00000
    224      -3.1207      2.00000
    225      -3.1060      2.00000
    226      -3.0745      2.00000
    227      -3.0308      2.00000
    228      -3.0056      2.00000
    229      -2.9778      2.00000
    230      -2.9747      2.00000
    231      -2.9506      2.00000
    232      -2.9226      2.00000
    233      -2.9079      2.00000
    234      -2.8736      2.00000
    235      -2.8435      2.00000
    236      -2.8319      2.00000
    237      -2.8123      2.00000
    238      -2.7972      2.00000
    239      -2.7666      2.00000
    240      -2.7597      2.00000
    241      -2.7492      2.00000
    242      -2.7408      2.00000
    243      -2.7186      2.00000
    244      -2.7050      2.00000
    245      -2.6818      2.00000
    246      -2.6708      2.00000
    247      -2.6487      2.00000
    248      -2.6219      2.00000
    249      -2.6090      2.00000
    250      -2.6031      2.00000
    251      -2.5835      2.00000
    252      -2.5611      2.00000
    253      -2.5428      2.00000
    254      -2.5302      2.00000
    255      -2.5167      2.00000
    256      -2.5141      2.00000
    257      -2.4953      2.00000
    258      -2.4498      2.00000
    259      -2.4388      2.00000
    260      -2.4017      2.00000
    261      -2.3905      2.00000
    262      -2.3828      2.00000
    263      -2.3650      2.00000
    264      -2.3337      2.00000
    265      -2.3207      2.00000
    266      -2.2894      2.00000
    267      -2.2662      2.00000
    268      -2.2420      2.00000
    269      -2.2273      2.00000
    270      -2.2217      2.00000
    271      -2.1800      2.00000
    272      -2.1467      2.00000
    273      -2.1265      2.00000
    274      -2.0986      2.00000
    275      -2.0659      2.00000
    276      -1.9480      2.00000
    277      -1.6348      2.00000
    278      -1.3215      2.00000
    279      -1.1972      2.00000
    280      -1.0781      2.00000
    281      -1.0732      2.00000
    282      -1.0133      2.00000
    283      -0.9736      2.00000
    284      -0.9491      2.00000
    285      -0.9199      2.00000
    286      -0.8676      2.00000
    287      -0.8255      2.00000
    288      -0.8110      2.00000
    289      -0.8100      2.00000
    290      -0.7736      2.00000
    291      -0.7696      2.00000
    292      -0.7418      2.00000
    293      -0.7169      2.00000
    294      -0.7124      2.00000
    295      -0.6757      2.00000
    296      -0.6655      2.00000
    297      -0.6581      2.00000
    298      -0.6331      2.00000
    299      -0.6162      2.00000
    300      -0.6033      2.00000
    301      -0.5902      2.00000
    302      -0.5731      2.00000
    303      -0.5533      2.00000
    304      -0.5301      2.00000
    305      -0.5144      2.00000
    306      -0.4886      2.00000
    307      -0.4819      2.00000
    308      -0.4541      2.00000
    309      -0.4460      2.00000
    310      -0.4242      2.00000
    311      -0.3943      2.00000
    312      -0.3938      2.00000
    313      -0.3691      2.00000
    314      -0.3659      2.00000
    315      -0.3554      2.00000
    316      -0.3280      2.00000
    317      -0.3196      2.00000
    318      -0.3139      2.00000
    319      -0.3037      2.00000
    320      -0.2943      2.00000
    321      -0.2631      2.00000
    322      -0.2421      2.00000
    323      -0.2360      2.00000
    324      -0.2276      2.00000
    325      -0.2179      2.00000
    326      -0.2059      2.00000
    327      -0.1798      2.00000
    328      -0.1592      2.00000
    329      -0.1536      2.00000
    330      -0.1331      2.00000
    331      -0.1267      2.00000
    332      -0.1084      2.00000
    333      -0.0753      2.00000
    334      -0.0614      2.00000
    335      -0.0517      2.00000
    336      -0.0163      2.00000
    337       0.0019      2.00000
    338       0.0098      2.00000
    339       0.0336      2.00000
    340       0.0404      2.00000
    341       0.0533      2.00000
    342       0.0807      2.00000
    343       0.0910      2.00000
    344       0.1134      2.00000
    345       0.1513      2.00000
    346       0.1578      2.00000
    347       0.1953      2.00000
    348       0.2066      2.00000
    349       0.2164      2.00000
    350       0.2312      2.00000
    351       0.2475      2.00000
    352       0.2764      2.00000
    353       0.2924      2.00000
    354       0.3224      2.00000
    355       0.3277      2.00000
    356       0.3702      2.00000
    357       0.4050      2.00000
    358       0.4135      2.00000
    359       0.4464      2.00000
    360       0.4615      2.00000
    361       0.4762      2.00000
    362       0.5144      2.00000
    363       0.5359      2.00000
    364       0.5697      2.00000
    365       0.6227      2.00000
    366       0.6710      2.00000
    367       0.6903      2.00000
    368       0.7058      2.00000
    369       0.7109      2.00000
    370       0.7420      2.00000
    371       0.8236      2.00000
    372       0.8902      2.00000
    373       0.9173      2.00000
    374       0.9527      2.00000
    375       0.9805      2.00000
    376       0.9858      2.00000
    377       1.0448      2.00000
    378       1.0643      2.00000
    379       1.0701      2.00000
    380       1.0874      2.00000
    381       1.1093      2.00000
    382       1.1211      2.00000
    383       1.1332      2.00000
    384       1.1673      2.00000
    385       1.1956      2.00000
    386       1.2112      2.00000
    387       1.2186      2.00000
    388       1.2372      2.00000
    389       1.2465      2.00000
    390       1.2617      2.00000
    391       1.2695      2.00000
    392       1.2810      2.00000
    393       1.2953      2.00000
    394       1.3157      2.00000
    395       1.3211      2.00000
    396       1.3276      2.00000
    397       1.3485      2.00000
    398       1.3685      2.00000
    399       1.3930      2.00000
    400       1.4025      2.00000
    401       1.4067      2.00000
    402       1.4235      2.00000
    403       1.4422      2.00000
    404       1.4522      2.00000
    405       1.4595      2.00000
    406       1.4608      2.00000
    407       1.4846      2.00000
    408       1.4986      2.00000
    409       1.5078      2.00000
    410       1.5144      2.00000
    411       1.5574      2.00000
    412       1.5596      2.00000
    413       1.5826      2.00000
    414       1.5861      2.00000
    415       1.6003      2.00000
    416       1.6143      2.00000
    417       1.6246      2.00000
    418       1.6452      2.00000
    419       1.6766      2.00000
    420       1.7088      2.00000
    421       1.7217      2.00000
    422       1.7409      2.00000
    423       1.7470      2.00000
    424       1.7605      2.00000
    425       1.7688      2.00000
    426       1.7981      2.00000
    427       1.8279      2.00000
    428       1.8812      2.00000
    429       1.9217      2.00000
    430       1.9342      2.00000
    431       1.9934      2.00000
    432       2.0282      2.00000
    433       7.6073      0.00000
    434       7.9565      0.00000
    435       8.0507      0.00000
    436       8.1057      0.00000
    437       8.1872      0.00000
    438       8.2136      0.00000
    439       8.2899      0.00000
    440       8.3923      0.00000
    441       8.4051      0.00000
    442       8.4516      0.00000
    443       8.4769      0.00000
    444       8.5064      0.00000
    445       8.5468      0.00000
    446       8.6036      0.00000
    447       8.6050      0.00000
    448       8.6441      0.00000
    449       8.6532      0.00000
    450       8.6730      0.00000
    451       8.6990      0.00000
    452       8.7503      0.00000
    453       8.7719      0.00000
    454       8.8027      0.00000
    455       8.8075      0.00000
    456       8.8197      0.00000
    457       8.8475      0.00000
    458       8.8677      0.00000
    459       8.8889      0.00000
    460       8.9146      0.00000
    461       8.9214      0.00000
    462       8.9687      0.00000
    463       8.9875      0.00000
    464       8.9989      0.00000
    465       9.0179      0.00000
    466       9.0533      0.00000
    467       9.0794      0.00000
    468       9.0890      0.00000
    469       9.1101      0.00000
    470       9.1223      0.00000
    471       9.1507      0.00000
    472       9.1534      0.00000
    473       9.1619      0.00000
    474       9.1725      0.00000
    475       9.2027      0.00000
    476       9.2129      0.00000
    477       9.2425      0.00000
    478       9.2518      0.00000
    479       9.2609      0.00000
    480       9.2814      0.00000
    481       9.2889      0.00000
    482       9.2923      0.00000
    483       9.3056      0.00000
    484       9.3280      0.00000
    485       9.3468      0.00000
    486       9.3583      0.00000
    487       9.3650      0.00000
    488       9.3828      0.00000
    489       9.3928      0.00000
    490       9.4096      0.00000
    491       9.4296      0.00000
    492       9.4385      0.00000
    493       9.4491      0.00000
    494       9.4678      0.00000
    495       9.4978      0.00000
    496       9.5031      0.00000
    497       9.5206      0.00000
    498       9.5381      0.00000
    499       9.5414      0.00000
    500       9.5665      0.00000
    501       9.5766      0.00000
    502       9.5839      0.00000
    503       9.5941      0.00000
    504       9.5970      0.00000
    505       9.6179      0.00000
    506       9.6317      0.00000
    507       9.6479      0.00000
    508       9.6590      0.00000
    509       9.6714      0.00000
    510       9.6767      0.00000
    511       9.6895      0.00000
    512       9.7032      0.00000
    513       9.7096      0.00000
    514       9.7337      0.00000
    515       9.7531      0.00000
    516       9.7608      0.00000
    517       9.7928      0.00000
    518       9.8093      0.00000
    519       9.8214      0.00000
    520       9.8322      0.00000
    521       9.8514      0.00000
    522       9.8697      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3730      2.00000
      2     -36.2226      2.00000
      3     -36.1986      2.00000
      4     -36.1577      2.00000
      5     -36.1490      2.00000
      6     -36.0865      2.00000
      7     -36.0421      2.00000
      8     -36.0344      2.00000
      9     -35.9729      2.00000
     10     -35.9477      2.00000
     11     -35.9193      2.00000
     12     -35.8739      2.00000
     13     -35.8537      2.00000
     14     -35.8430      2.00000
     15     -35.8212      2.00000
     16     -35.8109      2.00000
     17     -35.7578      2.00000
     18     -35.7331      2.00000
     19     -35.6881      2.00000
     20     -35.6602      2.00000
     21     -35.6501      2.00000
     22     -35.5882      2.00000
     23     -35.5764      2.00000
     24     -35.5736      2.00000
     25     -35.5044      2.00000
     26     -35.5011      2.00000
     27     -35.4932      2.00000
     28     -35.4708      2.00000
     29     -35.4454      2.00000
     30     -35.4426      2.00000
     31     -18.6578      2.00000
     32     -18.5493      2.00000
     33     -18.5373      2.00000
     34     -18.4218      2.00000
     35     -18.3743      2.00000
     36     -18.3216      2.00000
     37     -18.2566      2.00000
     38     -18.2525      2.00000
     39     -18.1997      2.00000
     40     -18.1640      2.00000
     41     -18.1073      2.00000
     42     -18.0852      2.00000
     43     -18.0735      2.00000
     44     -18.0541      2.00000
     45     -18.0278      2.00000
     46     -18.0039      2.00000
     47     -17.9765      2.00000
     48     -17.9272      2.00000
     49     -17.8652      2.00000
     50     -17.6081      2.00000
     51     -17.5779      2.00000
     52     -17.5200      2.00000
     53     -17.5016      2.00000
     54     -17.4456      2.00000
     55     -17.4257      2.00000
     56     -17.4127      2.00000
     57     -17.4086      2.00000
     58     -17.3600      2.00000
     59     -17.3579      2.00000
     60     -17.3275      2.00000
     61     -17.3157      2.00000
     62     -17.2937      2.00000
     63     -17.2643      2.00000
     64     -17.2508      2.00000
     65     -17.2350      2.00000
     66     -17.2189      2.00000
     67     -17.2092      2.00000
     68     -17.2055      2.00000
     69     -17.1968      2.00000
     70     -17.1634      2.00000
     71     -17.1449      2.00000
     72     -17.1414      2.00000
     73     -17.1365      2.00000
     74     -17.1206      2.00000
     75     -17.1165      2.00000
     76     -17.1078      2.00000
     77     -17.0932      2.00000
     78     -17.0866      2.00000
     79     -17.0739      2.00000
     80     -17.0661      2.00000
     81     -17.0428      2.00000
     82     -17.0383      2.00000
     83     -17.0300      2.00000
     84     -17.0180      2.00000
     85     -17.0040      2.00000
     86     -17.0002      2.00000
     87     -16.9904      2.00000
     88     -16.9796      2.00000
     89     -16.9670      2.00000
     90     -16.9627      2.00000
     91     -16.9474      2.00000
     92     -16.9453      2.00000
     93     -16.9342      2.00000
     94     -16.9252      2.00000
     95     -16.9118      2.00000
     96     -16.8949      2.00000
     97     -16.8910      2.00000
     98     -16.8847      2.00000
     99     -16.8727      2.00000
    100     -16.8530      2.00000
    101     -16.8412      2.00000
    102     -16.8392      2.00000
    103     -16.8353      2.00000
    104     -16.8251      2.00000
    105     -16.8155      2.00000
    106     -16.8087      2.00000
    107     -16.7971      2.00000
    108     -16.7721      2.00000
    109     -16.7667      2.00000
    110     -16.7532      2.00000
    111     -16.7477      2.00000
    112     -16.7420      2.00000
    113     -16.7326      2.00000
    114     -16.7204      2.00000
    115     -16.7135      2.00000
    116     -16.7083      2.00000
    117     -16.7033      2.00000
    118     -16.6937      2.00000
    119     -16.6752      2.00000
    120     -16.6519      2.00000
    121     -16.6385      2.00000
    122     -16.6267      2.00000
    123     -16.6157      2.00000
    124     -16.6040      2.00000
    125     -16.5956      2.00000
    126     -16.5911      2.00000
    127     -16.5844      2.00000
    128     -16.5675      2.00000
    129     -16.5549      2.00000
    130     -16.5527      2.00000
    131     -16.5366      2.00000
    132     -16.5130      2.00000
    133     -16.4916      2.00000
    134     -16.4693      2.00000
    135     -16.4426      2.00000
    136     -16.4103      2.00000
    137     -16.3994      2.00000
    138     -16.3845      2.00000
    139     -16.3547      2.00000
    140     -15.7314      2.00000
    141     -15.6850      2.00000
    142     -15.6717      2.00000
    143     -15.6184      2.00000
    144     -15.5558      2.00000
    145     -15.5051      2.00000
    146     -15.4919      2.00000
    147     -15.4874      2.00000
    148     -15.4449      2.00000
    149     -15.4311      2.00000
    150     -15.4258      2.00000
    151     -15.3860      2.00000
    152     -15.3594      2.00000
    153     -15.3562      2.00000
    154     -15.3442      2.00000
    155     -15.3332      2.00000
    156     -15.3117      2.00000
    157     -15.2847      2.00000
    158     -15.2756      2.00000
    159     -15.2602      2.00000
    160     -15.2276      2.00000
    161     -15.2139      2.00000
    162     -15.2113      2.00000
    163     -15.1943      2.00000
    164     -15.1874      2.00000
    165     -15.1852      2.00000
    166     -15.1627      2.00000
    167     -15.1535      2.00000
    168     -15.1444      2.00000
    169     -15.1230      2.00000
    170     -15.1155      2.00000
    171     -15.1048      2.00000
    172     -15.0843      2.00000
    173     -15.0642      2.00000
    174     -15.0629      2.00000
    175     -15.0570      2.00000
    176     -15.0554      2.00000
    177     -15.0167      2.00000
    178     -15.0138      2.00000
    179     -15.0059      2.00000
    180     -14.9767      2.00000
    181     -14.9649      2.00000
    182     -14.9515      2.00000
    183     -14.9417      2.00000
    184     -14.9211      2.00000
    185     -14.9031      2.00000
    186     -14.9011      2.00000
    187     -14.8804      2.00000
    188     -14.8610      2.00000
    189     -14.8472      2.00000
    190     -14.8398      2.00000
    191     -14.8035      2.00000
    192     -14.7819      2.00000
    193     -14.7723      2.00000
    194     -14.7452      2.00000
    195     -14.6435      2.00000
    196     -14.6292      2.00000
    197     -14.5263      2.00000
    198     -14.4751      2.00000
    199      -6.2170      2.00000
    200      -5.3696      2.00000
    201      -5.2776      2.00000
    202      -5.2162      2.00000
    203      -5.1279      2.00000
    204      -5.0467      2.00000
    205      -5.0168      2.00000
    206      -4.9948      2.00000
    207      -4.9472      2.00000
    208      -4.9208      2.00000
    209      -4.9087      2.00000
    210      -4.8171      2.00000
    211      -4.8023      2.00000
    212      -4.7781      2.00000
    213      -4.7084      2.00000
    214      -4.6878      2.00000
    215      -4.6693      2.00000
    216      -4.6178      2.00000
    217      -4.5490      2.00000
    218      -3.5617      2.00000
    219      -3.3994      2.00000
    220      -3.2898      2.00000
    221      -3.2667      2.00000
    222      -3.1788      2.00000
    223      -3.1503      2.00000
    224      -3.1391      2.00000
    225      -3.1154      2.00000
    226      -3.0747      2.00000
    227      -3.0373      2.00000
    228      -3.0114      2.00000
    229      -2.9774      2.00000
    230      -2.9681      2.00000
    231      -2.9642      2.00000
    232      -2.9593      2.00000
    233      -2.9187      2.00000
    234      -2.8871      2.00000
    235      -2.8793      2.00000
    236      -2.8302      2.00000
    237      -2.8068      2.00000
    238      -2.7949      2.00000
    239      -2.7684      2.00000
    240      -2.7568      2.00000
    241      -2.7415      2.00000
    242      -2.7227      2.00000
    243      -2.7154      2.00000
    244      -2.7062      2.00000
    245      -2.6884      2.00000
    246      -2.6834      2.00000
    247      -2.6616      2.00000
    248      -2.6397      2.00000
    249      -2.6270      2.00000
    250      -2.5988      2.00000
    251      -2.5819      2.00000
    252      -2.5520      2.00000
    253      -2.5365      2.00000
    254      -2.5310      2.00000
    255      -2.5064      2.00000
    256      -2.4958      2.00000
    257      -2.4852      2.00000
    258      -2.4526      2.00000
    259      -2.4182      2.00000
    260      -2.4045      2.00000
    261      -2.3871      2.00000
    262      -2.3787      2.00000
    263      -2.3671      2.00000
    264      -2.3343      2.00000
    265      -2.2954      2.00000
    266      -2.2888      2.00000
    267      -2.2814      2.00000
    268      -2.2355      2.00000
    269      -2.2255      2.00000
    270      -2.2171      2.00000
    271      -2.1746      2.00000
    272      -2.1461      2.00000
    273      -2.1241      2.00000
    274      -2.1007      2.00000
    275      -2.0661      2.00000
    276      -1.9483      2.00000
    277      -1.6348      2.00000
    278      -1.2541      2.00000
    279      -1.1921      2.00000
    280      -1.1097      2.00000
    281      -1.0843      2.00000
    282      -1.0237      2.00000
    283      -0.9628      2.00000
    284      -0.9474      2.00000
    285      -0.9272      2.00000
    286      -0.8680      2.00000
    287      -0.8475      2.00000
    288      -0.8150      2.00000
    289      -0.8115      2.00000
    290      -0.7870      2.00000
    291      -0.7626      2.00000
    292      -0.7354      2.00000
    293      -0.7230      2.00000
    294      -0.7098      2.00000
    295      -0.6930      2.00000
    296      -0.6817      2.00000
    297      -0.6461      2.00000
    298      -0.6213      2.00000
    299      -0.6181      2.00000
    300      -0.6051      2.00000
    301      -0.5752      2.00000
    302      -0.5694      2.00000
    303      -0.5556      2.00000
    304      -0.5309      2.00000
    305      -0.5264      2.00000
    306      -0.4882      2.00000
    307      -0.4697      2.00000
    308      -0.4647      2.00000
    309      -0.4571      2.00000
    310      -0.4293      2.00000
    311      -0.4087      2.00000
    312      -0.4017      2.00000
    313      -0.3682      2.00000
    314      -0.3640      2.00000
    315      -0.3505      2.00000
    316      -0.3334      2.00000
    317      -0.3216      2.00000
    318      -0.3131      2.00000
    319      -0.2974      2.00000
    320      -0.2787      2.00000
    321      -0.2758      2.00000
    322      -0.2443      2.00000
    323      -0.2403      2.00000
    324      -0.2372      2.00000
    325      -0.2178      2.00000
    326      -0.2056      2.00000
    327      -0.1729      2.00000
    328      -0.1557      2.00000
    329      -0.1377      2.00000
    330      -0.1362      2.00000
    331      -0.1319      2.00000
    332      -0.1181      2.00000
    333      -0.0741      2.00000
    334      -0.0596      2.00000
    335      -0.0363      2.00000
    336      -0.0205      2.00000
    337      -0.0040      2.00000
    338       0.0016      2.00000
    339       0.0270      2.00000
    340       0.0422      2.00000
    341       0.0596      2.00000
    342       0.0753      2.00000
    343       0.0869      2.00000
    344       0.1280      2.00000
    345       0.1570      2.00000
    346       0.1761      2.00000
    347       0.1783      2.00000
    348       0.2059      2.00000
    349       0.2225      2.00000
    350       0.2383      2.00000
    351       0.2540      2.00000
    352       0.2721      2.00000
    353       0.3022      2.00000
    354       0.3220      2.00000
    355       0.3305      2.00000
    356       0.3667      2.00000
    357       0.3923      2.00000
    358       0.4159      2.00000
    359       0.4396      2.00000
    360       0.4632      2.00000
    361       0.4835      2.00000
    362       0.5079      2.00000
    363       0.5326      2.00000
    364       0.5657      2.00000
    365       0.6253      2.00000
    366       0.6749      2.00000
    367       0.6856      2.00000
    368       0.7074      2.00000
    369       0.7096      2.00000
    370       0.7696      2.00000
    371       0.8255      2.00000
    372       0.8711      2.00000
    373       0.9233      2.00000
    374       0.9639      2.00000
    375       0.9878      2.00000
    376       1.0134      2.00000
    377       1.0388      2.00000
    378       1.0565      2.00000
    379       1.0776      2.00000
    380       1.0846      2.00000
    381       1.1139      2.00000
    382       1.1189      2.00000
    383       1.1378      2.00000
    384       1.1632      2.00000
    385       1.1860      2.00000
    386       1.1994      2.00000
    387       1.2165      2.00000
    388       1.2333      2.00000
    389       1.2560      2.00000
    390       1.2629      2.00000
    391       1.2741      2.00000
    392       1.2852      2.00000
    393       1.2923      2.00000
    394       1.3160      2.00000
    395       1.3283      2.00000
    396       1.3389      2.00000
    397       1.3572      2.00000
    398       1.3761      2.00000
    399       1.3974      2.00000
    400       1.4009      2.00000
    401       1.4093      2.00000
    402       1.4192      2.00000
    403       1.4301      2.00000
    404       1.4436      2.00000
    405       1.4633      2.00000
    406       1.4734      2.00000
    407       1.4787      2.00000
    408       1.4869      2.00000
    409       1.4957      2.00000
    410       1.5044      2.00000
    411       1.5461      2.00000
    412       1.5558      2.00000
    413       1.5743      2.00000
    414       1.5846      2.00000
    415       1.5977      2.00000
    416       1.6171      2.00000
    417       1.6269      2.00000
    418       1.6687      2.00000
    419       1.6780      2.00000
    420       1.7133      2.00000
    421       1.7261      2.00000
    422       1.7312      2.00000
    423       1.7443      2.00000
    424       1.7586      2.00000
    425       1.7744      2.00000
    426       1.7996      2.00000
    427       1.8280      2.00000
    428       1.8829      2.00000
    429       1.9164      2.00000
    430       1.9364      2.00000
    431       1.9957      2.00000
    432       2.0288      2.00000
    433       7.6323      0.00000
    434       7.9528      0.00000
    435       8.0710      0.00000
    436       8.1185      0.00000
    437       8.1471      0.00000
    438       8.1914      0.00000
    439       8.3082      0.00000
    440       8.3928      0.00000
    441       8.4032      0.00000
    442       8.4355      0.00000
    443       8.4655      0.00000
    444       8.4854      0.00000
    445       8.5225      0.00000
    446       8.5749      0.00000
    447       8.6120      0.00000
    448       8.6164      0.00000
    449       8.6478      0.00000
    450       8.7069      0.00000
    451       8.7376      0.00000
    452       8.7708      0.00000
    453       8.7889      0.00000
    454       8.7984      0.00000
    455       8.8160      0.00000
    456       8.8304      0.00000
    457       8.8524      0.00000
    458       8.9020      0.00000
    459       8.9159      0.00000
    460       8.9171      0.00000
    461       8.9471      0.00000
    462       8.9543      0.00000
    463       8.9740      0.00000
    464       8.9920      0.00000
    465       9.0291      0.00000
    466       9.0441      0.00000
    467       9.0699      0.00000
    468       9.0794      0.00000
    469       9.1038      0.00000
    470       9.1193      0.00000
    471       9.1266      0.00000
    472       9.1401      0.00000
    473       9.1613      0.00000
    474       9.1815      0.00000
    475       9.1947      0.00000
    476       9.2052      0.00000
    477       9.2415      0.00000
    478       9.2433      0.00000
    479       9.2572      0.00000
    480       9.2821      0.00000
    481       9.2857      0.00000
    482       9.2988      0.00000
    483       9.3142      0.00000
    484       9.3283      0.00000
    485       9.3392      0.00000
    486       9.3481      0.00000
    487       9.3602      0.00000
    488       9.3772      0.00000
    489       9.3833      0.00000
    490       9.4070      0.00000
    491       9.4270      0.00000
    492       9.4523      0.00000
    493       9.4594      0.00000
    494       9.4695      0.00000
    495       9.4865      0.00000
    496       9.5022      0.00000
    497       9.5155      0.00000
    498       9.5289      0.00000
    499       9.5447      0.00000
    500       9.5512      0.00000
    501       9.5718      0.00000
    502       9.5815      0.00000
    503       9.5850      0.00000
    504       9.5968      0.00000
    505       9.6148      0.00000
    506       9.6232      0.00000
    507       9.6406      0.00000
    508       9.6535      0.00000
    509       9.6560      0.00000
    510       9.6701      0.00000
    511       9.6846      0.00000
    512       9.6932      0.00000
    513       9.7135      0.00000
    514       9.7345      0.00000
    515       9.7545      0.00000
    516       9.7746      0.00000
    517       9.7917      0.00000
    518       9.7979      0.00000
    519       9.8032      0.00000
    520       9.8408      0.00000
    521       9.8532      0.00000
    522       9.8582      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3730      2.00000
      2     -36.2225      2.00000
      3     -36.1986      2.00000
      4     -36.1577      2.00000
      5     -36.1490      2.00000
      6     -36.0865      2.00000
      7     -36.0421      2.00000
      8     -36.0344      2.00000
      9     -35.9729      2.00000
     10     -35.9477      2.00000
     11     -35.9193      2.00000
     12     -35.8739      2.00000
     13     -35.8537      2.00000
     14     -35.8430      2.00000
     15     -35.8212      2.00000
     16     -35.8109      2.00000
     17     -35.7578      2.00000
     18     -35.7331      2.00000
     19     -35.6881      2.00000
     20     -35.6602      2.00000
     21     -35.6501      2.00000
     22     -35.5882      2.00000
     23     -35.5764      2.00000
     24     -35.5736      2.00000
     25     -35.5044      2.00000
     26     -35.5012      2.00000
     27     -35.4932      2.00000
     28     -35.4708      2.00000
     29     -35.4454      2.00000
     30     -35.4426      2.00000
     31     -18.6433      2.00000
     32     -18.5507      2.00000
     33     -18.5404      2.00000
     34     -18.4368      2.00000
     35     -18.3442      2.00000
     36     -18.3223      2.00000
     37     -18.2694      2.00000
     38     -18.2418      2.00000
     39     -18.2036      2.00000
     40     -18.1662      2.00000
     41     -18.1357      2.00000
     42     -18.0849      2.00000
     43     -18.0804      2.00000
     44     -18.0585      2.00000
     45     -18.0288      2.00000
     46     -18.0022      2.00000
     47     -17.9810      2.00000
     48     -17.9269      2.00000
     49     -17.8630      2.00000
     50     -17.6257      2.00000
     51     -17.5415      2.00000
     52     -17.5082      2.00000
     53     -17.4962      2.00000
     54     -17.4887      2.00000
     55     -17.4522      2.00000
     56     -17.3899      2.00000
     57     -17.3715      2.00000
     58     -17.3444      2.00000
     59     -17.3307      2.00000
     60     -17.3218      2.00000
     61     -17.3014      2.00000
     62     -17.2944      2.00000
     63     -17.2779      2.00000
     64     -17.2704      2.00000
     65     -17.2435      2.00000
     66     -17.2322      2.00000
     67     -17.2104      2.00000
     68     -17.2056      2.00000
     69     -17.1927      2.00000
     70     -17.1717      2.00000
     71     -17.1587      2.00000
     72     -17.1432      2.00000
     73     -17.1325      2.00000
     74     -17.1240      2.00000
     75     -17.1101      2.00000
     76     -17.1068      2.00000
     77     -17.0965      2.00000
     78     -17.0733      2.00000
     79     -17.0729      2.00000
     80     -17.0586      2.00000
     81     -17.0525      2.00000
     82     -17.0386      2.00000
     83     -17.0347      2.00000
     84     -17.0179      2.00000
     85     -17.0078      2.00000
     86     -16.9917      2.00000
     87     -16.9837      2.00000
     88     -16.9762      2.00000
     89     -16.9666      2.00000
     90     -16.9618      2.00000
     91     -16.9588      2.00000
     92     -16.9431      2.00000
     93     -16.9402      2.00000
     94     -16.9238      2.00000
     95     -16.9055      2.00000
     96     -16.8974      2.00000
     97     -16.8864      2.00000
     98     -16.8831      2.00000
     99     -16.8711      2.00000
    100     -16.8620      2.00000
    101     -16.8486      2.00000
    102     -16.8431      2.00000
    103     -16.8315      2.00000
    104     -16.8250      2.00000
    105     -16.8182      2.00000
    106     -16.8125      2.00000
    107     -16.7871      2.00000
    108     -16.7736      2.00000
    109     -16.7649      2.00000
    110     -16.7567      2.00000
    111     -16.7445      2.00000
    112     -16.7433      2.00000
    113     -16.7294      2.00000
    114     -16.7210      2.00000
    115     -16.7157      2.00000
    116     -16.7127      2.00000
    117     -16.7070      2.00000
    118     -16.6876      2.00000
    119     -16.6692      2.00000
    120     -16.6407      2.00000
    121     -16.6394      2.00000
    122     -16.6300      2.00000
    123     -16.6168      2.00000
    124     -16.6069      2.00000
    125     -16.5982      2.00000
    126     -16.5876      2.00000
    127     -16.5855      2.00000
    128     -16.5742      2.00000
    129     -16.5529      2.00000
    130     -16.5489      2.00000
    131     -16.5399      2.00000
    132     -16.5154      2.00000
    133     -16.4860      2.00000
    134     -16.4678      2.00000
    135     -16.4482      2.00000
    136     -16.4127      2.00000
    137     -16.3988      2.00000
    138     -16.3806      2.00000
    139     -16.3565      2.00000
    140     -15.7590      2.00000
    141     -15.6817      2.00000
    142     -15.6503      2.00000
    143     -15.6091      2.00000
    144     -15.5579      2.00000
    145     -15.5085      2.00000
    146     -15.4942      2.00000
    147     -15.4841      2.00000
    148     -15.4530      2.00000
    149     -15.4382      2.00000
    150     -15.4044      2.00000
    151     -15.3751      2.00000
    152     -15.3589      2.00000
    153     -15.3443      2.00000
    154     -15.3413      2.00000
    155     -15.3343      2.00000
    156     -15.3158      2.00000
    157     -15.2887      2.00000
    158     -15.2674      2.00000
    159     -15.2583      2.00000
    160     -15.2393      2.00000
    161     -15.2254      2.00000
    162     -15.2126      2.00000
    163     -15.1932      2.00000
    164     -15.1923      2.00000
    165     -15.1867      2.00000
    166     -15.1597      2.00000
    167     -15.1471      2.00000
    168     -15.1465      2.00000
    169     -15.1332      2.00000
    170     -15.1227      2.00000
    171     -15.0964      2.00000
    172     -15.0845      2.00000
    173     -15.0708      2.00000
    174     -15.0604      2.00000
    175     -15.0554      2.00000
    176     -15.0539      2.00000
    177     -15.0201      2.00000
    178     -15.0145      2.00000
    179     -15.0099      2.00000
    180     -14.9770      2.00000
    181     -14.9690      2.00000
    182     -14.9502      2.00000
    183     -14.9360      2.00000
    184     -14.9265      2.00000
    185     -14.8998      2.00000
    186     -14.8969      2.00000
    187     -14.8837      2.00000
    188     -14.8647      2.00000
    189     -14.8423      2.00000
    190     -14.8395      2.00000
    191     -14.8055      2.00000
    192     -14.7804      2.00000
    193     -14.7730      2.00000
    194     -14.7464      2.00000
    195     -14.6427      2.00000
    196     -14.6288      2.00000
    197     -14.5260      2.00000
    198     -14.4752      2.00000
    199      -6.2108      2.00000
    200      -5.3966      2.00000
    201      -5.2753      2.00000
    202      -5.1815      2.00000
    203      -5.1409      2.00000
    204      -5.0449      2.00000
    205      -5.0118      2.00000
    206      -5.0023      2.00000
    207      -4.9504      2.00000
    208      -4.9208      2.00000
    209      -4.9053      2.00000
    210      -4.8199      2.00000
    211      -4.7954      2.00000
    212      -4.7880      2.00000
    213      -4.7084      2.00000
    214      -4.6906      2.00000
    215      -4.6646      2.00000
    216      -4.6156      2.00000
    217      -4.5484      2.00000
    218      -3.5323      2.00000
    219      -3.3788      2.00000
    220      -3.2948      2.00000
    221      -3.2627      2.00000
    222      -3.1760      2.00000
    223      -3.1486      2.00000
    224      -3.1149      2.00000
    225      -3.0934      2.00000
    226      -3.0661      2.00000
    227      -3.0394      2.00000
    228      -3.0198      2.00000
    229      -3.0029      2.00000
    230      -2.9798      2.00000
    231      -2.9776      2.00000
    232      -2.9476      2.00000
    233      -2.9282      2.00000
    234      -2.8779      2.00000
    235      -2.8590      2.00000
    236      -2.8176      2.00000
    237      -2.8072      2.00000
    238      -2.7711      2.00000
    239      -2.7615      2.00000
    240      -2.7554      2.00000
    241      -2.7418      2.00000
    242      -2.7340      2.00000
    243      -2.7228      2.00000
    244      -2.6960      2.00000
    245      -2.6853      2.00000
    246      -2.6770      2.00000
    247      -2.6503      2.00000
    248      -2.6402      2.00000
    249      -2.6230      2.00000
    250      -2.5950      2.00000
    251      -2.5897      2.00000
    252      -2.5812      2.00000
    253      -2.5500      2.00000
    254      -2.5305      2.00000
    255      -2.5283      2.00000
    256      -2.5118      2.00000
    257      -2.4879      2.00000
    258      -2.4504      2.00000
    259      -2.4300      2.00000
    260      -2.4259      2.00000
    261      -2.4056      2.00000
    262      -2.3841      2.00000
    263      -2.3632      2.00000
    264      -2.3447      2.00000
    265      -2.3299      2.00000
    266      -2.2882      2.00000
    267      -2.2752      2.00000
    268      -2.2437      2.00000
    269      -2.2209      2.00000
    270      -2.2170      2.00000
    271      -2.1792      2.00000
    272      -2.1462      2.00000
    273      -2.1271      2.00000
    274      -2.0968      2.00000
    275      -2.0616      2.00000
    276      -1.9497      2.00000
    277      -1.6345      2.00000
    278      -1.3654      2.00000
    279      -1.2045      2.00000
    280      -1.0961      2.00000
    281      -1.0474      2.00000
    282      -1.0100      2.00000
    283      -0.9850      2.00000
    284      -0.9400      2.00000
    285      -0.9157      2.00000
    286      -0.8563      2.00000
    287      -0.8359      2.00000
    288      -0.8183      2.00000
    289      -0.7939      2.00000
    290      -0.7731      2.00000
    291      -0.7536      2.00000
    292      -0.7365      2.00000
    293      -0.7277      2.00000
    294      -0.7017      2.00000
    295      -0.6848      2.00000
    296      -0.6739      2.00000
    297      -0.6475      2.00000
    298      -0.6424      2.00000
    299      -0.6217      2.00000
    300      -0.6031      2.00000
    301      -0.6013      2.00000
    302      -0.5800      2.00000
    303      -0.5558      2.00000
    304      -0.5365      2.00000
    305      -0.5084      2.00000
    306      -0.4939      2.00000
    307      -0.4701      2.00000
    308      -0.4573      2.00000
    309      -0.4449      2.00000
    310      -0.4402      2.00000
    311      -0.4029      2.00000
    312      -0.3905      2.00000
    313      -0.3656      2.00000
    314      -0.3503      2.00000
    315      -0.3456      2.00000
    316      -0.3296      2.00000
    317      -0.3183      2.00000
    318      -0.3127      2.00000
    319      -0.2983      2.00000
    320      -0.2840      2.00000
    321      -0.2648      2.00000
    322      -0.2470      2.00000
    323      -0.2332      2.00000
    324      -0.2226      2.00000
    325      -0.2189      2.00000
    326      -0.1955      2.00000
    327      -0.1781      2.00000
    328      -0.1626      2.00000
    329      -0.1397      2.00000
    330      -0.1339      2.00000
    331      -0.1207      2.00000
    332      -0.1023      2.00000
    333      -0.0861      2.00000
    334      -0.0702      2.00000
    335      -0.0398      2.00000
    336      -0.0201      2.00000
    337      -0.0117      2.00000
    338       0.0022      2.00000
    339       0.0403      2.00000
    340       0.0532      2.00000
    341       0.0607      2.00000
    342       0.0904      2.00000
    343       0.0975      2.00000
    344       0.1201      2.00000
    345       0.1477      2.00000
    346       0.1810      2.00000
    347       0.1897      2.00000
    348       0.2029      2.00000
    349       0.2161      2.00000
    350       0.2384      2.00000
    351       0.2458      2.00000
    352       0.2741      2.00000
    353       0.2986      2.00000
    354       0.3250      2.00000
    355       0.3306      2.00000
    356       0.3717      2.00000
    357       0.3920      2.00000
    358       0.4183      2.00000
    359       0.4368      2.00000
    360       0.4664      2.00000
    361       0.4832      2.00000
    362       0.5103      2.00000
    363       0.5324      2.00000
    364       0.5638      2.00000
    365       0.6240      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7026      2.00000
    369       0.7157      2.00000
    370       0.7968      2.00000
    371       0.8491      2.00000
    372       0.8872      2.00000
    373       0.9214      2.00000
    374       0.9310      2.00000
    375       0.9664      2.00000
    376       1.0046      2.00000
    377       1.0498      2.00000
    378       1.0728      2.00000
    379       1.0875      2.00000
    380       1.0912      2.00000
    381       1.0957      2.00000
    382       1.1128      2.00000
    383       1.1206      2.00000
    384       1.1463      2.00000
    385       1.1911      2.00000
    386       1.1964      2.00000
    387       1.2188      2.00000
    388       1.2289      2.00000
    389       1.2391      2.00000
    390       1.2659      2.00000
    391       1.2727      2.00000
    392       1.2880      2.00000
    393       1.3064      2.00000
    394       1.3208      2.00000
    395       1.3280      2.00000
    396       1.3294      2.00000
    397       1.3443      2.00000
    398       1.3642      2.00000
    399       1.3863      2.00000
    400       1.3987      2.00000
    401       1.4055      2.00000
    402       1.4098      2.00000
    403       1.4352      2.00000
    404       1.4433      2.00000
    405       1.4671      2.00000
    406       1.4755      2.00000
    407       1.4827      2.00000
    408       1.4884      2.00000
    409       1.5079      2.00000
    410       1.5149      2.00000
    411       1.5582      2.00000
    412       1.5638      2.00000
    413       1.5760      2.00000
    414       1.5867      2.00000
    415       1.5963      2.00000
    416       1.6186      2.00000
    417       1.6293      2.00000
    418       1.6473      2.00000
    419       1.6790      2.00000
    420       1.7100      2.00000
    421       1.7155      2.00000
    422       1.7300      2.00000
    423       1.7479      2.00000
    424       1.7625      2.00000
    425       1.7746      2.00000
    426       1.7977      2.00000
    427       1.8237      2.00000
    428       1.8867      2.00000
    429       1.9198      2.00000
    430       1.9364      2.00000
    431       1.9956      2.00000
    432       2.0260      2.00000
    433       7.5701      0.00000
    434       7.9522      0.00000
    435       8.0367      0.00000
    436       8.1097      0.00000
    437       8.1439      0.00000
    438       8.1709      0.00000
    439       8.3358      0.00000
    440       8.3563      0.00000
    441       8.4061      0.00000
    442       8.4283      0.00000
    443       8.4948      0.00000
    444       8.5109      0.00000
    445       8.5342      0.00000
    446       8.5769      0.00000
    447       8.6360      0.00000
    448       8.6491      0.00000
    449       8.6592      0.00000
    450       8.6790      0.00000
    451       8.7404      0.00000
    452       8.7499      0.00000
    453       8.7653      0.00000
    454       8.8000      0.00000
    455       8.8233      0.00000
    456       8.8287      0.00000
    457       8.8506      0.00000
    458       8.8741      0.00000
    459       8.9139      0.00000
    460       8.9263      0.00000
    461       8.9516      0.00000
    462       8.9793      0.00000
    463       8.9839      0.00000
    464       9.0051      0.00000
    465       9.0236      0.00000
    466       9.0449      0.00000
    467       9.0621      0.00000
    468       9.0967      0.00000
    469       9.0990      0.00000
    470       9.1227      0.00000
    471       9.1435      0.00000
    472       9.1602      0.00000
    473       9.1728      0.00000
    474       9.1842      0.00000
    475       9.1969      0.00000
    476       9.2198      0.00000
    477       9.2299      0.00000
    478       9.2412      0.00000
    479       9.2654      0.00000
    480       9.2809      0.00000
    481       9.2919      0.00000
    482       9.2966      0.00000
    483       9.3066      0.00000
    484       9.3233      0.00000
    485       9.3324      0.00000
    486       9.3562      0.00000
    487       9.3709      0.00000
    488       9.3779      0.00000
    489       9.4004      0.00000
    490       9.4241      0.00000
    491       9.4260      0.00000
    492       9.4358      0.00000
    493       9.4513      0.00000
    494       9.4684      0.00000
    495       9.4839      0.00000
    496       9.5036      0.00000
    497       9.5258      0.00000
    498       9.5343      0.00000
    499       9.5491      0.00000
    500       9.5637      0.00000
    501       9.5674      0.00000
    502       9.5739      0.00000
    503       9.5887      0.00000
    504       9.6075      0.00000
    505       9.6143      0.00000
    506       9.6350      0.00000
    507       9.6591      0.00000
    508       9.6664      0.00000
    509       9.6712      0.00000
    510       9.6823      0.00000
    511       9.7010      0.00000
    512       9.7222      0.00000
    513       9.7304      0.00000
    514       9.7430      0.00000
    515       9.7453      0.00000
    516       9.7618      0.00000
    517       9.7772      0.00000
    518       9.7981      0.00000
    519       9.8156      0.00000
    520       9.8379      0.00000
    521       9.8489      0.00000
    522       9.8540      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16962.88062-16740.37032-15830.58698    28.82530    19.08609     4.64874
  Hartree  5549.21326  5650.62917  6121.30521    10.36773    17.75159     6.19650
  E(xc)   -4053.92706 -4053.11451 -4048.89838     0.22123     0.12115     0.02191
  Local   -1863.36723 -2158.83604 -3503.50644   -28.42041   -40.26354   -12.13137
  n-local -2182.72345 -2181.24619 -2199.58670     0.99127     0.16638     0.32943
  augment  1164.27052  1162.49285  1166.29968    -0.85884     0.27267     0.04479
  Kinetic 15136.97297 15105.00077 15081.17413   -15.53756     2.94898     0.64793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.53814   -51.54078   -49.89601    -4.41129     0.08332    -0.24207
  in kB     -47.46414   -50.40034   -48.79196    -4.31368     0.08148    -0.23671
  external pressure =      -48.89 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.942E+02 0.416E+01 0.100E+03   -.112E+03 0.530E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.527E-04 0.319E-03 -.147E-03
   0.101E+03 0.319E+01 0.106E+03   -.121E+03 0.410E+01 -.133E+03   0.195E+02 -.729E+01 0.268E+02   -.248E-03 -.137E-03 -.759E-04
   0.105E+03 0.749E+01 0.902E+02   -.122E+03 0.221E+01 -.117E+03   0.170E+02 -.970E+01 0.263E+02   0.265E-03 0.297E-03 0.821E-03
   -.905E+02 0.170E+01 -.965E+02   0.107E+03 -.127E+02 0.123E+03   -.162E+02 0.110E+02 -.266E+02   0.278E-03 0.325E-03 -.340E-04
   -.108E+03 -.685E+01 -.110E+03   0.126E+03 -.190E+01 0.139E+03   -.175E+02 0.875E+01 -.282E+02   -.295E-03 0.907E-05 0.306E-03
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.916E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.838E-04 0.195E-03 0.136E-03
   -.510E+02 0.789E+02 0.100E+03   0.517E+02 -.989E+02 -.127E+03   -.664E+00 0.199E+02 0.267E+02   -.243E-04 -.231E-04 0.598E-04
   -.646E+02 0.853E+02 0.103E+03   0.678E+02 -.106E+03 -.129E+03   -.326E+01 0.209E+02 0.267E+02   0.305E-03 0.110E-03 0.110E-03
   -.674E+02 0.899E+02 0.818E+02   0.674E+02 -.111E+03 -.107E+03   -.160E-01 0.207E+02 0.248E+02   -.456E-03 -.164E-03 0.680E-03
   0.454E+02 -.770E+02 -.897E+02   -.438E+02 0.966E+02 0.116E+03   -.163E+01 -.196E+02 -.260E+02   0.200E-04 0.966E-04 0.535E-04
   0.699E+02 -.912E+02 -.109E+03   -.727E+02 0.112E+03 0.137E+03   0.279E+01 -.207E+02 -.273E+02   -.131E-03 -.378E-03 0.395E-03
   0.453E+02 -.761E+02 -.100E+03   -.445E+02 0.959E+02 0.128E+03   -.811E+00 -.198E+02 -.274E+02   -.618E-04 0.420E-04 0.198E-03
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.183E-03 0.914E-04 -.107E-03
   -.434E+02 -.899E+02 0.102E+03   0.608E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.269E+02   0.383E-04 -.110E-05 -.199E-03
   -.506E+02 -.925E+02 0.975E+02   0.681E+02 0.103E+03 -.123E+03   -.175E+02 -.105E+02 0.251E+02   -.392E-04 0.488E-04 0.768E-03
   0.431E+02 0.751E+02 -.102E+03   -.604E+02 -.834E+02 0.129E+03   0.174E+02 0.830E+01 -.268E+02   0.320E-03 0.345E-03 -.909E-04
   0.567E+02 0.842E+02 -.118E+03   -.727E+02 -.966E+02 0.143E+03   0.160E+02 0.124E+02 -.250E+02   0.379E-03 -.224E-03 -.900E-04
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.959E+01 -.274E+02   0.205E-03 -.149E-03 -.103E-03
   -.930E+02 -.370E+01 0.101E+03   0.111E+03 -.565E+01 -.128E+03   -.177E+02 0.935E+01 0.272E+02   0.104E-03 0.440E-03 0.229E-03
   -.901E+02 0.624E+01 0.970E+02   0.108E+03 -.161E+02 -.125E+03   -.177E+02 0.983E+01 0.280E+02   -.109E-02 -.640E-03 -.133E-02
   -.917E+02 -.159E+01 0.102E+03   0.109E+03 -.804E+01 -.128E+03   -.175E+02 0.963E+01 0.263E+02   0.143E-03 0.160E-03 0.569E-03
   0.875E+02 -.102E+01 -.101E+03   -.104E+03 0.117E+02 0.128E+03   0.164E+02 -.107E+02 -.271E+02   0.888E-04 0.306E-03 0.135E-03
   0.852E+02 -.347E+01 -.925E+02   -.100E+03 0.151E+02 0.120E+03   0.150E+02 -.116E+02 -.272E+02   0.288E-03 0.248E-03 -.914E-03
   0.878E+02 0.989E+00 -.991E+02   -.105E+03 0.955E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   0.145E-03 0.305E-03 0.776E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.129E+03   0.555E+00 -.200E+02 0.273E+02   0.113E-03 0.560E-04 -.130E-03
   0.523E+02 -.742E+02 0.932E+02   -.525E+02 0.935E+02 -.122E+03   0.212E+00 -.194E+02 0.283E+02   0.809E-03 -.670E-03 -.146E-02
   0.468E+02 -.768E+02 0.105E+03   -.469E+02 0.963E+02 -.131E+03   0.141E+00 -.195E+02 0.266E+02   -.163E-03 -.776E-04 0.508E-03
   -.439E+02 0.750E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.126E+01 0.193E+02 -.271E+02   -.144E-03 0.292E-04 0.482E-04
   -.509E+02 0.764E+02 -.842E+02   0.488E+02 -.953E+02 0.110E+03   0.209E+01 0.189E+02 -.262E+02   -.520E-03 0.225E-03 -.100E-02
   -.456E+02 0.702E+02 -.992E+02   0.450E+02 -.896E+02 0.128E+03   0.602E+00 0.194E+02 -.284E+02   -.347E-03 0.116E-03 0.912E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.286E-03 -.351E-04 0.324E-03
   0.512E+02 0.576E+02 0.918E+02   -.687E+02 -.624E+02 -.121E+03   0.175E+02 0.473E+01 0.288E+02   0.749E-03 0.116E-02 -.180E-02
   0.428E+02 0.786E+02 0.106E+03   -.596E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.266E+02   0.176E-03 0.162E-03 0.606E-03
   -.429E+02 -.754E+02 -.102E+03   0.604E+02 0.841E+02 0.129E+03   -.175E+02 -.865E+01 -.271E+02   0.294E-03 0.611E-04 0.243E-03
   -.466E+02 -.628E+02 -.106E+03   0.632E+02 0.703E+02 0.133E+03   -.166E+02 -.753E+01 -.263E+02   -.130E-05 0.121E-02 -.113E-02
   -.404E+02 -.738E+02 -.983E+02   0.579E+02 0.817E+02 0.127E+03   -.176E+02 -.794E+01 -.283E+02   0.381E-04 -.693E-03 0.781E-03
   -.653E+02 -.237E+02 0.564E+00   0.910E+02 0.428E+02 -.492E+00   -.258E+02 -.191E+02 -.719E-01   0.252E-03 0.169E-03 0.177E-04
   -.671E+02 -.234E+02 0.252E+01   0.928E+02 0.436E+02 -.213E+01   -.257E+02 -.202E+02 -.384E+00   -.320E-03 0.400E-03 -.601E-03
   -.739E+02 -.197E+02 0.101E+02   0.100E+03 0.379E+02 -.107E+02   -.261E+02 -.182E+02 0.575E+00   0.331E-03 0.917E-04 0.877E-03
   0.668E+02 0.234E+02 0.233E+01   -.927E+02 -.421E+02 -.236E+01   0.260E+02 0.187E+02 0.360E-01   -.817E-05 0.938E-04 0.114E-04
   0.779E+02 0.174E+02 -.247E+01   -.102E+03 -.389E+02 0.218E+01   0.239E+02 0.214E+02 0.284E+00   -.479E-03 -.250E-04 -.526E-03
   0.616E+02 0.239E+02 -.631E+00   -.874E+02 -.431E+02 0.101E+01   0.257E+02 0.192E+02 -.379E+00   0.916E-04 0.795E-04 0.344E-03
   0.520E+02 -.411E+02 -.128E+01   -.815E+02 0.538E+02 0.141E+01   0.295E+02 -.127E+02 -.124E+00   -.158E-03 0.253E-03 0.837E-04
   0.532E+02 -.396E+02 0.238E+01   -.830E+02 0.522E+02 -.271E+01   0.298E+02 -.126E+02 0.330E+00   0.472E-03 0.638E-03 -.878E-03
   0.516E+02 -.416E+02 0.211E+00   -.806E+02 0.552E+02 0.603E+00   0.291E+02 -.136E+02 -.813E+00   -.313E-04 0.332E-03 0.102E-02
   -.513E+02 0.445E+02 0.109E+01   0.804E+02 -.573E+02 -.162E+01   -.292E+02 0.128E+02 0.523E+00   0.566E-05 0.246E-03 0.136E-03
   -.563E+02 0.230E+02 -.768E+01   0.867E+02 -.347E+02 0.762E+01   -.304E+02 0.118E+02 0.575E-01   0.444E-03 0.681E-03 -.534E-03
   -.518E+02 0.438E+02 0.146E+01   0.813E+02 -.565E+02 -.136E+01   -.295E+02 0.127E+02 -.952E-01   -.145E-03 0.226E-03 0.262E-03
   0.108E+02 0.665E+02 -.105E-01   -.700E+01 -.984E+02 0.109E+00   -.378E+01 0.319E+02 -.978E-01   0.201E-03 -.945E-04 0.768E-05
   -.481E+01 0.666E+02 -.564E+01   0.101E+02 -.989E+02 0.660E+01   -.526E+01 0.323E+02 -.958E+00   -.346E-04 0.332E-03 -.719E-03
   0.177E+02 0.699E+02 -.369E+01   -.145E+02 -.102E+03 0.466E+01   -.320E+01 0.317E+02 -.972E+00   -.473E-04 -.194E-03 0.104E-02
   -.942E+01 -.682E+02 -.152E+01   0.578E+01 0.100E+03 0.161E+01   0.364E+01 -.319E+02 -.851E-01   0.173E-03 0.126E-03 0.773E-04
   0.132E+02 -.569E+02 -.325E+01   -.201E+02 0.882E+02 0.294E+01   0.693E+01 -.313E+02 0.314E+00   -.348E-03 0.244E-03 -.403E-03
   -.955E+01 -.669E+02 0.323E+01   0.569E+01 0.988E+02 -.326E+01   0.386E+01 -.319E+02 0.261E-01   0.935E-05 -.325E-04 0.355E-03
   -.858E+02 0.131E+02 0.214E+01   0.114E+03 0.168E+01 -.281E+01   -.285E+02 -.148E+02 0.663E+00   0.174E-03 0.352E-03 -.372E-04
   -.789E+02 0.767E+01 0.182E+02   0.106E+03 0.798E+01 -.213E+02   -.276E+02 -.156E+02 0.312E+01   -.365E-03 0.241E-03 -.727E-03
   -.874E+02 0.129E+02 -.358E+01   0.116E+03 0.189E+01 0.370E+01   -.289E+02 -.148E+02 -.115E+00   -.111E-03 0.151E-03 0.714E-03
   0.842E+02 -.136E+02 0.269E+01   -.113E+03 -.132E+01 -.344E+01   0.285E+02 0.149E+02 0.746E+00   0.234E-03 0.461E-03 0.255E-03
   0.699E+02 0.722E+01 0.171E+01   -.966E+02 -.238E+02 -.212E+01   0.266E+02 0.166E+02 0.419E+00   -.400E-03 0.153E-03 0.404E-03
   0.854E+02 -.127E+02 0.668E+01   -.114E+03 -.218E+01 -.746E+01   0.283E+02 0.149E+02 0.778E+00   0.458E-04 0.197E-03 0.249E-03
   0.320E+02 -.811E+02 0.406E+01   -.590E+02 0.983E+02 -.495E+01   0.270E+02 -.173E+02 0.890E+00   -.101E-03 -.142E-05 -.424E-04
   0.412E+02 -.748E+02 0.858E+01   -.689E+02 0.913E+02 -.110E+02   0.277E+02 -.166E+02 0.241E+01   0.328E-03 -.183E-03 -.705E-03
   0.320E+02 -.848E+02 0.509E+01   -.593E+02 0.103E+03 -.589E+01   0.273E+02 -.177E+02 0.800E+00   -.159E-03 0.239E-04 0.534E-03
   -.351E+02 0.832E+02 0.204E+01   0.623E+02 -.101E+03 -.258E+01   -.272E+02 0.176E+02 0.537E+00   0.371E-04 -.827E-04 0.967E-04
   -.563E+02 0.565E+02 -.186E+02   0.845E+02 -.702E+02 0.203E+02   -.282E+02 0.138E+02 -.171E+01   -.419E-04 -.340E-03 0.427E-03
   -.316E+02 0.805E+02 0.268E+01   0.586E+02 -.978E+02 -.282E+01   -.270E+02 0.173E+02 0.142E+00   -.409E-04 -.655E-04 0.281E-03
   0.556E+02 0.674E+02 0.223E+01   -.570E+02 -.994E+02 -.305E+01   0.142E+01 0.321E+02 0.820E+00   0.148E-03 -.583E-04 -.165E-04
   0.575E+02 0.681E+02 0.105E+02   -.594E+02 -.100E+03 -.119E+02   0.193E+01 0.320E+02 0.137E+01   0.479E-03 0.826E-03 -.462E-03
   0.628E+02 0.684E+02 0.960E+01   -.650E+02 -.100E+03 -.110E+02   0.218E+01 0.321E+02 0.141E+01   0.620E-04 0.419E-03 0.271E-03
   -.547E+02 -.671E+02 0.423E+01   0.561E+02 0.991E+02 -.539E+01   -.146E+01 -.320E+02 0.116E+01   0.313E-03 -.177E-04 0.150E-03
   -.450E+02 -.632E+02 -.305E+02   0.458E+02 0.948E+02 0.368E+02   -.770E+00 -.316E+02 -.626E+01   0.430E-03 0.119E-03 0.457E-03
   -.532E+02 -.674E+02 0.125E+01   0.546E+02 0.994E+02 -.117E+01   -.135E+01 -.320E+02 -.713E-01   0.115E-03 -.110E-03 0.293E-03
   -.103E+00 0.166E+00 0.301E+02   0.751E-01 -.379E-01 -.631E+02   0.284E-01 -.128E+00 0.329E+02   0.877E-05 0.841E-04 0.298E-03
   -.192E+02 -.409E+02 0.304E+02   0.306E+02 0.666E+02 -.467E+02   -.114E+02 -.257E+02 0.163E+02   -.110E-02 -.192E-02 0.202E-02
   -.663E-01 0.181E+01 0.497E+02   -.373E+00 -.226E+01 -.822E+02   0.439E+00 0.455E+00 0.325E+02   -.108E-03 -.153E-03 0.147E-02
   0.300E-01 -.234E+01 0.228E+02   0.326E+00 0.333E+01 -.558E+02   -.355E+00 -.988E+00 0.329E+02   0.364E-04 -.674E-05 -.499E-03
   0.322E+02 0.723E+02 -.508E+02   -.439E+02 -.101E+03 0.660E+02   0.117E+02 0.290E+02 -.153E+02   -.133E-02 -.263E-02 -.376E-02
   0.177E-01 0.276E+00 0.300E+02   -.265E+00 -.528E+00 -.628E+02   0.247E+00 0.252E+00 0.328E+02   -.280E-04 0.171E-04 0.104E-03
   0.107E+03 0.454E+02 0.256E+01   -.105E+03 -.462E+02 -.257E+01   -.194E+01 0.814E+00 0.108E-01   0.234E-03 -.134E-03 -.305E-05
   0.113E+03 0.598E+02 0.136E+02   -.111E+03 -.592E+02 -.138E+02   -.265E+01 -.604E+00 0.209E+00   0.507E-03 0.139E-03 -.115E-02
   0.115E+03 0.352E+02 0.425E+02   -.113E+03 -.365E+02 -.409E+02   -.190E+01 0.130E+01 -.159E+01   0.486E-03 0.328E-03 0.173E-02
   -.105E+03 -.443E+02 -.318E+01   0.103E+03 0.451E+02 0.281E+01   0.189E+01 -.844E+00 0.367E+00   0.198E-03 -.178E-03 -.483E-04
   -.124E+03 -.625E+02 -.751E+01   0.121E+03 0.617E+02 0.850E+01   0.313E+01 0.848E+00 -.985E+00   -.140E-03 -.113E-02 -.123E-02
   -.107E+03 -.483E+02 0.108E+02   0.105E+03 0.491E+02 -.104E+02   0.200E+01 -.731E+00 -.443E+00   0.144E-03 -.289E-03 0.437E-03
   -.965E+02 0.704E+02 0.286E+01   0.962E+02 -.683E+02 -.287E+01   0.330E+00 -.210E+01 0.116E-01   0.849E-04 0.314E-03 0.315E-04
   -.100E+03 0.626E+02 0.418E+01   0.994E+02 -.606E+02 -.493E+01   0.101E+01 -.200E+01 0.745E+00   -.519E-04 -.276E-03 -.676E-03
   -.102E+03 0.716E+02 0.271E+02   0.102E+03 -.696E+02 -.262E+02   0.193E-01 -.201E+01 -.953E+00   -.393E-03 0.883E-04 0.158E-02
   0.933E+02 -.754E+02 -.331E+01   -.930E+02 0.733E+02 0.289E+01   -.268E+00 0.215E+01 0.420E+00   0.145E-03 0.211E-03 -.341E-03
   0.109E+03 -.460E+02 -.173E+02   -.107E+03 0.440E+02 0.173E+02   -.217E+01 0.202E+01 -.926E-01   0.107E-02 0.786E-04 -.807E-03
   0.928E+02 -.689E+02 0.115E+02   -.924E+02 0.669E+02 -.111E+02   -.345E+00 0.208E+01 -.430E+00   0.126E-03 0.331E-03 0.534E-03
   -.103E+02 -.118E+03 0.368E+01   0.872E+01 0.116E+03 -.368E+01   0.160E+01 0.132E+01 -.313E-02   -.308E-03 -.513E-04 0.264E-04
   0.177E+02 -.116E+03 -.310E+01   -.181E+02 0.114E+03 0.228E+01   0.415E+00 0.213E+01 0.820E+00   -.674E-03 -.374E-03 -.754E-03
   -.142E+02 -.124E+03 0.295E+02   0.124E+02 0.123E+03 -.287E+02   0.183E+01 0.120E+01 -.754E+00   -.248E-03 -.574E-03 0.160E-02
   0.106E+02 0.118E+03 -.627E+01   -.894E+01 -.116E+03 0.581E+01   -.167E+01 -.138E+01 0.462E+00   -.343E-03 -.100E-03 -.376E-03
   -.541E+02 0.105E+03 -.103E+02   0.531E+02 -.103E+03 0.108E+02   0.977E+00 -.258E+01 -.458E+00   -.146E-02 0.447E-03 -.727E-03
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.112E+02   -.160E+01 -.138E+01 -.482E+00   -.295E-03 -.631E-05 0.569E-03
   -.753E+01 0.342E+01 -.563E+02   0.763E+01 -.344E+01 0.560E+02   -.907E-01 0.183E-01 0.308E+00   0.990E-04 0.245E-03 -.563E-03
   0.221E+01 0.195E+02 -.453E+02   -.193E+01 -.194E+02 0.458E+02   -.281E+00 -.154E-01 -.462E+00   0.248E-03 0.867E-04 0.117E-02
   0.149E+00 0.279E+01 -.491E+02   -.104E+00 -.273E+01 0.494E+02   -.449E-01 -.585E-01 -.293E+00   0.730E-04 0.987E-05 0.435E-04
   0.116E+02 0.616E+01 0.442E+02   -.114E+02 -.594E+01 -.448E+02   -.144E+00 -.223E+00 0.602E+00   -.212E-04 0.262E-03 -.350E-03
   0.936E+01 -.134E+02 0.531E+02   -.961E+01 0.133E+02 -.524E+02   0.250E+00 0.715E-01 -.732E+00   -.532E-05 0.328E-03 0.632E-03
   0.104E+01 -.440E+00 0.547E+02   -.995E+00 0.419E+00 -.547E+02   -.418E-01 0.216E-01 0.920E-02   -.179E-05 0.257E-04 0.373E-04
   0.331E+01 -.434E+00 -.622E+02   -.323E+01 0.402E+00 0.619E+02   -.794E-01 0.332E-01 0.318E+00   0.310E-04 0.135E-04 -.661E-04
   0.697E+01 -.185E+02 -.565E+02   -.742E+01 0.183E+02 0.562E+02   0.454E+00 0.188E+00 0.299E+00   0.442E-05 0.446E-03 -.139E-02
   0.201E+01 0.408E+01 -.313E+02   -.190E+01 -.396E+01 0.324E+02   -.109E+00 -.124E+00 -.106E+01   -.291E-04 0.119E-03 0.105E-02
   -.577E+01 0.217E+01 0.436E+02   0.570E+01 -.216E+01 -.442E+02   0.690E-01 -.676E-02 0.553E+00   0.440E-04 0.816E-04 -.679E-04
   -.130E+02 -.990E+01 0.256E+02   0.128E+02 0.933E+01 -.267E+02   0.227E+00 0.563E+00 0.113E+01   0.280E-03 0.309E-03 -.161E-02
   0.321E+01 0.334E+01 0.731E+02   -.309E+01 -.327E+01 -.724E+02   -.118E+00 -.711E-01 -.662E+00   0.720E-04 -.393E-04 0.120E-02
   0.102E+02 0.413E+02 0.994E+00   -.112E+02 -.405E+02 -.887E+00   0.999E+00 -.756E+00 -.111E+00   0.288E-04 0.278E-03 -.184E-04
   0.698E+01 0.359E+02 0.634E+01   -.815E+01 -.355E+02 -.623E+01   0.117E+01 -.424E+00 -.110E+00   0.272E-03 0.193E-03 -.579E-03
   0.113E+02 0.429E+02 -.137E+01   -.123E+02 -.419E+02 0.186E+01   0.102E+01 -.966E+00 -.502E+00   0.205E-03 0.332E-03 0.772E-03
   -.857E+01 -.417E+02 0.183E+01   0.961E+01 0.409E+02 -.192E+01   -.104E+01 0.820E+00 0.863E-01   -.236E-05 0.195E-03 -.169E-03
   -.142E+02 -.315E+02 -.205E+01   0.159E+02 0.305E+02 0.203E+01   -.176E+01 0.102E+01 0.333E-01   0.245E-03 0.291E-03 -.503E-03
   -.861E+01 -.416E+02 0.328E+01   0.967E+01 0.408E+02 -.298E+01   -.106E+01 0.755E+00 -.303E+00   -.970E-05 0.293E-03 0.253E-03
   -.412E+02 -.131E+02 0.155E+01   0.411E+02 0.118E+02 -.145E+01   0.158E+00 0.131E+01 -.100E+00   -.292E-03 -.225E-03 -.522E-04
   -.440E+02 -.695E+01 0.614E+01   0.439E+02 0.604E+01 -.628E+01   0.533E-01 0.907E+00 0.148E+00   -.649E-03 -.709E-04 -.613E-03
   -.462E+02 -.176E+02 0.664E+00   0.457E+02 0.161E+02 -.232E-01   0.562E+00 0.147E+01 -.650E+00   -.445E-03 0.220E-04 0.821E-03
   0.424E+02 0.142E+02 0.375E+01   -.420E+02 -.130E+02 -.393E+01   -.336E+00 -.127E+01 0.181E+00   -.332E-03 -.194E-03 -.483E-04
   0.462E+02 -.283E-01 -.685E+01   -.462E+02 0.205E+01 0.663E+01   0.476E-01 -.201E+01 0.233E+00   -.607E-03 -.270E-03 -.403E-03
   0.402E+02 0.121E+02 0.295E+01   -.400E+02 -.108E+02 -.266E+01   -.124E+00 -.127E+01 -.291E+00   -.288E-03 -.241E-03 0.173E-03
   0.316E+02 -.285E+02 0.297E+00   -.305E+02 0.291E+02 -.188E+00   -.114E+01 -.502E+00 -.109E+00   0.208E-03 -.210E-03 -.739E-04
   0.253E+02 -.240E+02 -.510E+00   -.247E+02 0.247E+02 -.325E+00   -.556E+00 -.702E+00 0.830E+00   0.395E-03 -.821E-04 -.395E-03
   0.327E+02 -.282E+02 0.412E+01   -.316E+02 0.286E+02 -.349E+01   -.114E+01 -.395E+00 -.627E+00   0.318E-03 -.295E-03 0.642E-03
   -.309E+02 0.278E+02 -.239E+00   0.297E+02 -.284E+02 0.956E-01   0.122E+01 0.554E+00 0.151E+00   0.295E-03 -.108E-03 -.222E-03
   -.172E+02 0.178E+02 -.162E+02   0.169E+02 -.180E+02 0.144E+02   0.237E+00 0.210E+00 0.172E+01   0.752E-03 0.229E-03 -.125E-03
   -.306E+02 0.295E+02 0.302E+01   0.294E+02 -.300E+02 -.263E+01   0.114E+01 0.524E+00 -.399E+00   0.289E-03 -.124E-03 0.267E-03
   0.805E+00 0.956E+00 -.778E+02   -.889E+00 -.118E+01 0.856E+02   0.854E-01 0.221E+00 -.784E+01   -.188E-04 -.437E-04 -.693E-04
   -.117E+02 -.197E+02 -.342E+02   0.137E+02 0.246E+02 0.375E+02   -.204E+01 -.498E+01 -.335E+01   0.969E-04 0.269E-03 0.592E-04
   -.309E+00 -.339E+00 -.755E+02   0.358E+00 0.394E+00 0.833E+02   -.483E-01 -.547E-01 -.785E+01   -.662E-05 0.428E-05 0.474E-04
   -.202E-03 0.349E+00 -.750E+02   0.852E-03 -.379E+00 0.829E+02   -.103E-03 0.309E-01 -.786E+01   -.393E-05 0.139E-05 -.293E-04
   -.150E+01 -.666E+01 0.533E+02   0.171E+01 0.740E+01 -.601E+02   -.213E+00 -.762E+00 0.682E+01   -.106E-03 -.214E-03 -.500E-03
   -.701E+00 -.326E+00 -.713E+02   0.782E+00 0.396E+00 0.792E+02   -.810E-01 -.693E-01 -.787E+01   -.829E-05 -.127E-04 0.138E-03
   0.198E+02 0.415E+02 -.351E+02   -.225E+02 -.477E+02 0.388E+02   0.269E+01 0.617E+01 -.371E+01   -.930E-05 0.170E-04 -.117E-03
 -----------------------------------------------------------------------------------------------
   -.530E+00 -.160E+01 -.983E+02   -.348E-12 0.377E-12 0.156E-12   0.529E+00 0.159E+01 0.983E+02   0.902E-03 0.495E-02 0.214E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84516      0.68118      0.43263         0.001924      0.001310      0.002737
      2.72349      0.59569      7.40711        -0.003559      0.000955     -0.000428
      2.89600      0.69413     14.24537         0.000045      0.000709      0.003387
      1.87089      7.54087      6.39402         0.000776      0.003969     -0.000906
      1.99901      7.58207     13.29124        -0.002192      0.003095     -0.005260
      1.87032      7.54878     20.22015        -0.000405      0.001476      0.001098
      7.54841      2.10875      0.43722         0.000291      0.000411      0.001434
      7.61997      2.08362      7.38155         0.002800     -0.001472      0.000879
      7.48868      2.11236     14.26718        -0.000440      0.001144      0.005960
     -2.65746      6.11916      6.36997         0.000342     -0.000711     -0.002465
     -2.84955      6.21940     13.26263        -0.002103     -0.004963     -0.007676
     -2.70375      6.13082     20.21387        -0.000393     -0.000729     -0.000972
      3.94374      5.47093      0.44041        -0.000038      0.000019      0.002473
      3.97149      5.55176      7.38402         0.006315      0.001535     -0.004944
      3.95492      5.46968     14.28529         0.000368      0.002135      0.001399
      0.82504      2.87552      6.41686         0.002948      0.002303     -0.001779
      0.77683      2.43841     13.08080         0.005561     -0.003233     -0.011955
      0.82374      2.83909     20.20091         0.000660     -0.001541      0.000636
      1.94173      7.59423      3.89496         0.000516      0.002633      0.000509
      1.98966      7.56146     10.79858        -0.010711     -0.004303     -0.002291
      1.94579      7.58617     17.72164        -0.000793      0.002643      0.003866
      2.90503      0.72304      2.93450         0.000234      0.002566      0.001493
      2.96493      0.74843      9.88748        -0.000645      0.001565      0.001304
      2.87833      0.72321     16.75088        -0.003074      0.004395      0.006319
     -2.74624      6.14501      3.87403         0.001561     -0.000231      0.000430
     -2.74651      6.13461     10.77867         0.007289     -0.005906     -0.000713
     -2.75034      6.13873     17.71144        -0.000809     -0.001688      0.002512
      7.46719      2.14914      2.93757        -0.000580      0.000478      0.001359
      7.36744      2.22457      9.85843        -0.001302     -0.001900      0.005381
      7.47994      2.18118     16.76499        -0.002845     -0.000720      0.003649
      0.82728      2.76787      3.91105        -0.000166     -0.000780     -0.002088
      0.85793      2.99899     10.66197         0.006763      0.004508      0.002501
      0.82619      2.82763     17.69559         0.001939      0.000769      0.001164
      3.95346      5.38374      2.94161         0.000752     -0.000317     -0.000958
      3.94330      5.43945      9.88579         0.005111      0.006668      0.005161
      3.94144      5.32466     16.78147         0.003180     -0.002582      0.004786
     -0.84086      4.01988      1.68489        -0.005940     -0.005094      0.000759
     -0.89367      4.07397      8.60192        -0.005824     -0.001747      0.001559
     -0.82196      4.00457     15.45082        -0.006507     -0.006911      0.001619
      5.62045      4.25745      5.13543        -0.001678     -0.001368     -0.000465
      5.69183      4.17890     12.04788        -0.005761     -0.004250     -0.002364
      5.62540      4.24235     18.97056        -0.005698     -0.004741      0.000820
      1.70936      5.51947      1.69159         0.009215     -0.001874      0.001019
      1.71989      5.56010      8.60550         0.009016     -0.000461     -0.001238
      1.71228      5.54926     15.52029         0.008656     -0.001340      0.002033
      3.05931      2.72386      5.15539         0.008161     -0.001895      0.000180
      3.06735      2.69418     11.99427         0.015329     -0.003220     -0.001758
      3.06355      2.74413     18.94870         0.008987     -0.002341     -0.000019
     -0.85805      6.99080      1.68229        -0.001148      0.012033      0.000652
     -0.84873      6.98240      8.63742         0.000310      0.004442     -0.000641
     -0.86696      6.99422     15.51721        -0.002872      0.010112      0.002297
      5.65053      1.28568      5.15027        -0.000701      0.009477      0.001173
      5.65713      1.25454     12.03755        -0.002077      0.003393     -0.001078
      5.63951      1.28010     18.95596        -0.001498      0.008395      0.000864
      5.02835      1.03023      1.64332         0.000267      0.002686      0.000557
      4.99129      1.03859      8.46810         0.005201      0.007128     -0.002291
      5.03937      1.02977     15.50222         0.001867      0.003222      0.000096
     -0.24907      7.24894      5.10095         0.000567      0.003079      0.001578
     -0.15459      7.19078     12.05270         0.000209      0.004256      0.005780
     -0.24673      7.23950     18.91404         0.001048      0.002660      0.000347
      6.15039      3.83335      1.63398         0.000336     -0.000229     -0.000005
      6.12122      3.84207      8.44939        -0.011318      0.005499     -0.001415
      6.15307      3.86754     15.45867        -0.002512      0.000799     -0.001274
     -1.36684      4.41241      5.08779        -0.001459      0.001398      0.000439
     -1.34954      4.53302     12.12443        -0.005697     -0.001070      0.004604
     -1.36887      4.43193     18.94112        -0.001896      0.000206      0.001053
      3.15243      3.39913      1.64125         0.001297      0.000722      0.000468
      3.16418      3.44582      8.54416         0.003187     -0.000594      0.001975
      3.10032      3.39320     15.41472         0.000142     -0.002812     -0.002800
      1.62339      4.85085      5.10154         0.002146      0.001768     -0.000650
      1.60506      4.75253     12.27936         0.000901     -0.003356      0.003320
      1.61528      4.86264     18.94460         0.001184     -0.000451      0.000963
      4.77700      8.26696      1.91375         0.000563      0.000915      0.000436
      4.72724      8.21015      9.11828        -0.011807     -0.027907      0.019076
      4.76631      8.26517     15.85796        -0.000320     -0.000074      0.001784
      4.77891      8.25623      5.36569         0.001392      0.001001     -0.007840
      0.07295      0.22757     11.84323        -0.003938     -0.004449     -0.022884
      4.77656      8.26453     19.16342        -0.000005      0.000293      0.003879
      1.19355      2.06590      1.66264        -0.000863      0.001464     -0.000180
      1.18375      2.03822      8.56313        -0.000906      0.002718     -0.000455
      1.16988      2.02086     15.51714        -0.001849      0.000365     -0.002378
      3.57622      6.19527      5.10165        -0.000456      0.002030      0.000187
      3.55940      6.12838     12.12321        -0.001586      0.003335      0.001316
      3.57395      6.19058     18.96680        -0.000870      0.000983     -0.000544
      2.38542      8.26949      1.66286         0.000486     -0.000454      0.000218
      7.10035      0.02516      8.53834        -0.002638      0.000320      0.002202
      7.18721      0.01034     15.54575        -0.000169     -0.001364     -0.000313
     -2.38728      8.26689      5.09164         0.000659      0.000418      0.001018
     -2.17145      8.24449     12.05001        -0.005064     -0.001562      0.001624
     -2.37753      8.26889     18.95981        -0.000012     -0.000601     -0.000220
      5.96928      6.19577      1.65773         0.001553      0.001302     -0.000174
     -3.44533      6.18435      8.51307         0.008315     -0.000373      0.000905
      5.94202      6.22392     15.53688         0.001130      0.001422     -0.000820
      8.35690      2.05275      5.09642         0.001462      0.001021      0.001813
      7.98034      2.26942     12.04874         0.003971     -0.003761      0.001964
      8.35365      2.07060     18.96241         0.001299      0.000619     -0.000271
      0.01399      5.51539      6.83598         0.001748     -0.000044      0.001619
      0.00897      5.58045     13.85456        -0.001061     -0.000367      0.002382
      0.00244      5.52146     20.69438         0.000310      0.001069      0.000293
      4.75612      2.78677      6.78613        -0.000705      0.003090      0.000000
      4.74235      2.73401     13.78682         0.000115     -0.000436     -0.000393
      4.77188      2.74938     20.66568         0.000027      0.000707     -0.000109
      4.77962      2.75386      3.38190         0.000968      0.001200      0.000340
      4.75683      2.74650     10.25458         0.000595     -0.000988      0.000697
      4.77488      2.78294     17.25628        -0.000049      0.000846     -0.000773
     -0.00344      5.51454      3.37017         0.000372      0.001601      0.000435
      0.04963      5.44513     10.30549         0.000378      0.001509      0.002142
     -0.00295      5.49284     17.24405        -0.000024      0.000041     -0.000269
      3.67562      0.24892      1.67257         0.001704     -0.012296     -0.003558
      3.65806      0.23426      8.59298        -0.008208     -0.007964      0.001684
      3.68394      0.25590     15.51660         0.000184     -0.015047     -0.008191
      1.10613      8.02524      5.12919         0.003712     -0.008138      0.003932
      1.18088      8.00273     12.04385        -0.005556     -0.008717      0.006001
      1.10574      8.02166     18.95595         0.002140     -0.010975     -0.002798
      7.50174      3.04967      1.67253         0.008868      0.008386     -0.000919
      7.47751      3.07804      8.56163         0.022380      0.000945     -0.000429
      7.49111      3.06769     15.49826         0.011934      0.003418     -0.007784
     -2.70865      5.20928      5.11005         0.007073      0.004078      0.001509
     -2.73993      5.25711     12.05322         0.013818      0.006893      0.006491
     -2.72099      5.21500     18.96265         0.008889      0.008722     -0.000283
      3.15500      4.96122      1.67814        -0.008171      0.006410      0.000047
      3.16827      5.00908      8.59418        -0.017679      0.003614     -0.004335
      3.14139      4.95157     15.50905        -0.012631      0.007453     -0.004451
      1.61432      3.28871      5.14173        -0.008752      0.003938      0.006671
      1.61022      3.21902     11.99760        -0.026125      0.001495     -0.000056
      1.61681      3.29965     18.95108        -0.010937      0.004342     -0.003059
      4.76835      8.22871      6.34297         0.000903      0.000109      0.004890
      0.40379      1.05557     12.34775        -0.005056     -0.013841     -0.015558
     -4.76926      8.27153     20.14229         0.000308      0.000578     -0.003247
      4.77714      8.26305      2.89199         0.000538      0.000899      0.001657
      0.11595      0.36656     10.83751        -0.009875     -0.023482     -0.001285
     -4.77528      8.27427     16.83749         0.000262      0.000836      0.001510
      4.38416      7.41763      9.59007         0.002492      0.000724     -0.021303
 -----------------------------------------------------------------------------------
    total drift:                                0.000633     -0.006179     -0.006877


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70115385 eV

  energy  without entropy=     -941.70115385  energy(sigma->0) =     -941.70115385
 
 d Force = 0.5751392E-03[ 0.473E-03, 0.677E-03]  d Energy = 0.5818765E-03-0.674E-05
 d Force = 0.2244415E+00[ 0.223E+00, 0.225E+00]  d Ewald  = 0.2244453E+00-0.382E-05


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.53814     -4.41129     -0.24207
     -4.41129    -51.54078      0.08332
     -0.24207      0.08332    -49.89601
  FORCES: max atom, RMS     0.035806    0.009034
  FORCE total and by dimension    0.104188    0.027907
  Stress total and by dimension   86.839302   51.540782
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.524E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.6933
 eigenvalue spectrum of G is  6.6040  6.6040  0.8719


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


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

 real space projection operators:
  total allocation   :      61455.28 KBytes
  max/ min on nodes  :       5759.66       4792.15

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.84: real time    9.89


----------------------------------------- Iteration   27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.51: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.63

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) : 0.5766639E-03  (-0.8736912E-01)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841951 magnetization 

 Broyden mixing:
  rms(total) = 0.18436E-01    rms(broyden)= 0.18314E-01
  rms(prec ) = 0.18829E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.43846078
  -Hartree energ DENC   =    -17321.03706116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94432163
  PAW double counting   =    101778.90486587  -101775.44989121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.69275197
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70057715 eV

  energy without entropy =     -941.70057715  energy(sigma->0) =     -941.70057715


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




----------------------------------------- Iteration   27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1834604E-02  (-0.2057603E-02)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8840799 magnetization 

 Broyden mixing:
  rms(total) = 0.95576E-02    rms(broyden)= 0.95251E-02
  rms(prec ) = 0.99704E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9572
  0.9572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.43846078
  -Hartree energ DENC   =    -17321.07080574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94682249
  PAW double counting   =    101779.56311271  -101776.10999825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66148266
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70241176 eV

  energy without entropy =     -941.70241176  energy(sigma->0) =     -941.70241176


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




----------------------------------------- Iteration   27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  5032
 total energy-change (2. order) : 0.1604590E-03  (-0.5957585E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841346 magnetization 

 Broyden mixing:
  rms(total) = 0.59743E-02    rms(broyden)= 0.59702E-02
  rms(prec ) = 0.62441E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6532
  1.0272  2.2792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.43846078
  -Hartree energ DENC   =    -17321.06098900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94648075
  PAW double counting   =    101779.59811237  -101776.14651548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66927963
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70225130 eV

  energy without entropy =     -941.70225130  energy(sigma->0) =     -941.70225130


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




----------------------------------------- Iteration   27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4223
 total energy-change (2. order) : 0.2691896E-04  (-0.4847476E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8843063 magnetization 

 Broyden mixing:
  rms(total) = 0.18463E-02    rms(broyden)= 0.18435E-02
  rms(prec ) = 0.19625E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3935
  2.2436  0.9684  0.9684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.43846078
  -Hartree energ DENC   =    -17321.04913921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94630168
  PAW double counting   =    101779.56098346  -101776.11159083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67871916
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70222438 eV

  energy without entropy =     -941.70222438  energy(sigma->0) =     -941.70222438


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




----------------------------------------- Iteration   27(   5)  ---------------------------------------


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

 eigenvalue-minimisations  :  5775
 total energy-change (2. order) : 0.1321104E-04  (-0.2841240E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8842686 magnetization 

 Broyden mixing:
  rms(total) = 0.76516E-03    rms(broyden)= 0.76481E-03
  rms(prec ) = 0.81007E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3953
  2.3038  1.1828  1.1828  0.9119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.43846078
  -Hartree energ DENC   =    -17321.05455728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94672895
  PAW double counting   =    101779.61831340  -101776.16895804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67367789
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70221117 eV

  energy without entropy =     -941.70221117  energy(sigma->0) =     -941.70221117


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




----------------------------------------- Iteration   27(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.94: real time    0.94
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  5247
 total energy-change (2. order) :-0.3803871E-07  (-0.1346163E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841817 magnetization 

 Broyden mixing:
  rms(total) = 0.36055E-03    rms(broyden)= 0.36011E-03
  rms(prec ) = 0.38383E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4630
  2.5031  1.0395  1.0395  1.3664  1.3664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.43846078
  -Hartree energ DENC   =    -17321.05686082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94694358
  PAW double counting   =    101779.67475705  -101776.22528879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67170192
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70221121 eV

  energy without entropy =     -941.70221121  energy(sigma->0) =     -941.70221121


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




----------------------------------------- Iteration   27(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4141
 total energy-change (2. order) :-0.2133456E-06  (-0.5348226E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841817 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.43846078
  -Hartree energ DENC   =    -17321.05397313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94677423
  PAW double counting   =    101779.66505040  -101776.21532843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67467418
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70221142 eV

  energy without entropy =     -941.70221142  energy(sigma->0) =     -941.70221142


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2504       2 -71.6362       3 -71.5804       4 -71.3766       5 -71.7990
       6 -71.2412       7 -71.2394       8 -71.6248       9 -71.6115      10 -71.4140
      11 -71.7507      12 -71.2557      13 -71.2530      14 -71.5241      15 -71.5900
      16 -71.3799      17 -72.0803      18 -71.2399      19 -71.3368      20 -71.8018
      21 -71.3062      22 -71.2360      23 -71.6509      24 -71.4496      25 -71.3488
      26 -71.7191      27 -71.3160      28 -71.2278      29 -71.7114      30 -71.4324
      31 -71.3371      32 -71.7516      33 -71.3196      34 -71.2384      35 -71.7230
      36 -71.4499      37 -71.4657      38 -71.8153      39 -71.7822      40 -71.6141
      41 -72.0426      42 -71.5184      43 -71.4714      44 -71.7550      45 -71.7445
      46 -71.6199      47 -71.9699      48 -71.5147      49 -71.4703      50 -71.8178
      51 -71.7743      52 -71.5908      53 -72.1151      54 -71.5018      55 -71.4466
      56 -71.8711      57 -71.7107      58 -71.5640      59 -72.1268      60 -71.4867
      61 -71.4418      62 -71.8264      63 -71.6985      64 -71.5606      65 -72.0516
      66 -71.4970      67 -71.4519      68 -71.7778      69 -71.7358      70 -71.5766
      71 -72.0462      72 -71.4917      73 -70.9226      74 -71.5001      75 -71.0892
      76 -71.0858      77 -73.4249      78 -70.9736      79 -44.3483      80 -44.9354
      81 -44.6932      82 -44.4518      83 -45.2578      84 -44.3770      85 -44.3183
      86 -44.7474      87 -44.5241      88 -44.4642      89 -44.9470      90 -44.3795
      91 -44.3201      92 -44.8255      93 -44.5349      94 -44.4506      95 -45.0781
      96 -44.3683      97 -44.8650      98 -44.9012      99 -44.6448     100 -44.7196
     101 -45.0324     102 -44.5675     103 -44.7130     104 -45.0867     105 -44.8089
     106 -44.6182     107 -45.0448     108 -44.7261     109 -86.2852     110 -86.6732
     111 -86.5547     112 -86.4006     113 -86.8801     114 -86.3204     115 -86.2808
     116 -86.6689     117 -86.5627     118 -86.4179     119 -86.8154     120 -86.3312
     121 -86.2885     122 -86.6392     123 -86.5628     124 -86.4163     125 -86.9016
     126 -86.3286     127 -35.8404     128 -36.6714     129 -35.6914     130 -35.6514
     131 -36.3541     132 -35.7181     133 -36.2430
 
 
 
 E-fermi :   2.2563     XC(G=0): -10.0015     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3717      2.00000
      2     -36.2226      2.00000
      3     -36.1972      2.00000
      4     -36.1587      2.00000
      5     -36.1478      2.00000
      6     -36.0868      2.00000
      7     -36.0483      2.00000
      8     -36.0344      2.00000
      9     -35.9734      2.00000
     10     -35.9492      2.00000
     11     -35.9184      2.00000
     12     -35.8750      2.00000
     13     -35.8526      2.00000
     14     -35.8444      2.00000
     15     -35.8205      2.00000
     16     -35.8122      2.00000
     17     -35.7589      2.00000
     18     -35.7345      2.00000
     19     -35.6869      2.00000
     20     -35.6609      2.00000
     21     -35.6506      2.00000
     22     -35.5882      2.00000
     23     -35.5765      2.00000
     24     -35.5743      2.00000
     25     -35.5042      2.00000
     26     -35.5012      2.00000
     27     -35.4930      2.00000
     28     -35.4709      2.00000
     29     -35.4455      2.00000
     30     -35.4427      2.00000
     31     -18.6260      2.00000
     32     -18.5619      2.00000
     33     -18.5397      2.00000
     34     -18.4062      2.00000
     35     -18.3666      2.00000
     36     -18.2986      2.00000
     37     -18.2738      2.00000
     38     -18.2384      2.00000
     39     -18.2342      2.00000
     40     -18.1675      2.00000
     41     -18.1344      2.00000
     42     -18.0857      2.00000
     43     -18.0740      2.00000
     44     -18.0677      2.00000
     45     -18.0119      2.00000
     46     -18.0051      2.00000
     47     -17.9802      2.00000
     48     -17.8984      2.00000
     49     -17.8956      2.00000
     50     -17.6712      2.00000
     51     -17.5635      2.00000
     52     -17.5169      2.00000
     53     -17.5094      2.00000
     54     -17.4721      2.00000
     55     -17.4310      2.00000
     56     -17.4122      2.00000
     57     -17.3938      2.00000
     58     -17.3572      2.00000
     59     -17.3417      2.00000
     60     -17.3194      2.00000
     61     -17.2991      2.00000
     62     -17.2925      2.00000
     63     -17.2829      2.00000
     64     -17.2613      2.00000
     65     -17.2420      2.00000
     66     -17.2337      2.00000
     67     -17.1963      2.00000
     68     -17.1759      2.00000
     69     -17.1753      2.00000
     70     -17.1600      2.00000
     71     -17.1548      2.00000
     72     -17.1479      2.00000
     73     -17.1379      2.00000
     74     -17.1343      2.00000
     75     -17.1161      2.00000
     76     -17.1018      2.00000
     77     -17.0876      2.00000
     78     -17.0779      2.00000
     79     -17.0601      2.00000
     80     -17.0553      2.00000
     81     -17.0511      2.00000
     82     -17.0301      2.00000
     83     -17.0150      2.00000
     84     -17.0083      2.00000
     85     -17.0066      2.00000
     86     -16.9874      2.00000
     87     -16.9816      2.00000
     88     -16.9753      2.00000
     89     -16.9650      2.00000
     90     -16.9621      2.00000
     91     -16.9548      2.00000
     92     -16.9460      2.00000
     93     -16.9414      2.00000
     94     -16.9280      2.00000
     95     -16.9104      2.00000
     96     -16.9021      2.00000
     97     -16.8841      2.00000
     98     -16.8770      2.00000
     99     -16.8707      2.00000
    100     -16.8585      2.00000
    101     -16.8442      2.00000
    102     -16.8421      2.00000
    103     -16.8299      2.00000
    104     -16.8267      2.00000
    105     -16.8173      2.00000
    106     -16.8094      2.00000
    107     -16.8005      2.00000
    108     -16.7880      2.00000
    109     -16.7802      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7386      2.00000
    113     -16.7163      2.00000
    114     -16.7142      2.00000
    115     -16.7119      2.00000
    116     -16.7069      2.00000
    117     -16.6927      2.00000
    118     -16.6901      2.00000
    119     -16.6737      2.00000
    120     -16.6614      2.00000
    121     -16.6464      2.00000
    122     -16.6333      2.00000
    123     -16.6117      2.00000
    124     -16.6076      2.00000
    125     -16.6021      2.00000
    126     -16.5890      2.00000
    127     -16.5787      2.00000
    128     -16.5754      2.00000
    129     -16.5556      2.00000
    130     -16.5539      2.00000
    131     -16.5402      2.00000
    132     -16.5003      2.00000
    133     -16.4987      2.00000
    134     -16.4679      2.00000
    135     -16.4310      2.00000
    136     -16.4306      2.00000
    137     -16.4128      2.00000
    138     -16.3650      2.00000
    139     -16.3568      2.00000
    140     -15.7503      2.00000
    141     -15.6843      2.00000
    142     -15.6734      2.00000
    143     -15.6424      2.00000
    144     -15.5597      2.00000
    145     -15.5065      2.00000
    146     -15.4674      2.00000
    147     -15.4620      2.00000
    148     -15.4409      2.00000
    149     -15.4371      2.00000
    150     -15.4094      2.00000
    151     -15.3809      2.00000
    152     -15.3516      2.00000
    153     -15.3470      2.00000
    154     -15.3447      2.00000
    155     -15.3334      2.00000
    156     -15.3283      2.00000
    157     -15.2937      2.00000
    158     -15.2712      2.00000
    159     -15.2667      2.00000
    160     -15.2366      2.00000
    161     -15.2067      2.00000
    162     -15.1931      2.00000
    163     -15.1893      2.00000
    164     -15.1846      2.00000
    165     -15.1824      2.00000
    166     -15.1634      2.00000
    167     -15.1462      2.00000
    168     -15.1347      2.00000
    169     -15.1282      2.00000
    170     -15.1199      2.00000
    171     -15.1024      2.00000
    172     -15.0996      2.00000
    173     -15.0771      2.00000
    174     -15.0703      2.00000
    175     -15.0696      2.00000
    176     -15.0202      2.00000
    177     -15.0052      2.00000
    178     -15.0035      2.00000
    179     -14.9837      2.00000
    180     -14.9750      2.00000
    181     -14.9716      2.00000
    182     -14.9426      2.00000
    183     -14.9387      2.00000
    184     -14.9334      2.00000
    185     -14.9297      2.00000
    186     -14.9037      2.00000
    187     -14.8780      2.00000
    188     -14.8721      2.00000
    189     -14.8419      2.00000
    190     -14.8391      2.00000
    191     -14.8373      2.00000
    192     -14.7757      2.00000
    193     -14.7714      2.00000
    194     -14.7565      2.00000
    195     -14.6582      2.00000
    196     -14.6388      2.00000
    197     -14.5374      2.00000
    198     -14.4707      2.00000
    199      -6.2079      2.00000
    200      -5.4885      2.00000
    201      -5.2172      2.00000
    202      -5.1764      2.00000
    203      -5.1669      2.00000
    204      -5.1050      2.00000
    205      -5.0146      2.00000
    206      -4.9949      2.00000
    207      -4.9566      2.00000
    208      -4.9091      2.00000
    209      -4.8989      2.00000
    210      -4.8263      2.00000
    211      -4.7747      2.00000
    212      -4.7609      2.00000
    213      -4.6784      2.00000
    214      -4.6716      2.00000
    215      -4.6569      2.00000
    216      -4.6036      2.00000
    217      -4.6021      2.00000
    218      -3.3629      2.00000
    219      -3.3200      2.00000
    220      -3.2892      2.00000
    221      -3.2295      2.00000
    222      -3.1519      2.00000
    223      -3.1002      2.00000
    224      -3.0834      2.00000
    225      -3.0560      2.00000
    226      -3.0523      2.00000
    227      -2.9785      2.00000
    228      -2.9672      2.00000
    229      -2.9589      2.00000
    230      -2.9294      2.00000
    231      -2.9168      2.00000
    232      -2.9010      2.00000
    233      -2.8740      2.00000
    234      -2.8576      2.00000
    235      -2.8528      2.00000
    236      -2.8334      2.00000
    237      -2.8139      2.00000
    238      -2.7979      2.00000
    239      -2.7849      2.00000
    240      -2.7749      2.00000
    241      -2.7652      2.00000
    242      -2.7500      2.00000
    243      -2.7288      2.00000
    244      -2.7109      2.00000
    245      -2.6759      2.00000
    246      -2.6602      2.00000
    247      -2.6431      2.00000
    248      -2.6384      2.00000
    249      -2.6269      2.00000
    250      -2.6158      2.00000
    251      -2.6003      2.00000
    252      -2.5922      2.00000
    253      -2.5499      2.00000
    254      -2.5278      2.00000
    255      -2.5170      2.00000
    256      -2.5115      2.00000
    257      -2.4946      2.00000
    258      -2.4774      2.00000
    259      -2.4621      2.00000
    260      -2.4540      2.00000
    261      -2.3969      2.00000
    262      -2.3822      2.00000
    263      -2.3764      2.00000
    264      -2.3581      2.00000
    265      -2.3532      2.00000
    266      -2.3310      2.00000
    267      -2.3080      2.00000
    268      -2.2953      2.00000
    269      -2.2882      2.00000
    270      -2.2083      2.00000
    271      -2.2039      2.00000
    272      -2.1985      2.00000
    273      -2.1786      2.00000
    274      -2.1747      2.00000
    275      -2.1715      2.00000
    276      -1.9479      2.00000
    277      -1.6411      2.00000
    278      -1.3337      2.00000
    279      -1.2680      2.00000
    280      -1.2453      2.00000
    281      -1.0753      2.00000
    282      -1.0663      2.00000
    283      -1.0115      2.00000
    284      -0.9613      2.00000
    285      -0.9195      2.00000
    286      -0.9144      2.00000
    287      -0.8825      2.00000
    288      -0.8659      2.00000
    289      -0.8500      2.00000
    290      -0.8259      2.00000
    291      -0.7596      2.00000
    292      -0.7515      2.00000
    293      -0.7173      2.00000
    294      -0.7124      2.00000
    295      -0.6790      2.00000
    296      -0.6514      2.00000
    297      -0.6417      2.00000
    298      -0.6258      2.00000
    299      -0.6084      2.00000
    300      -0.5890      2.00000
    301      -0.5740      2.00000
    302      -0.5640      2.00000
    303      -0.5540      2.00000
    304      -0.5367      2.00000
    305      -0.5183      2.00000
    306      -0.4961      2.00000
    307      -0.4535      2.00000
    308      -0.4363      2.00000
    309      -0.4130      2.00000
    310      -0.4074      2.00000
    311      -0.4025      2.00000
    312      -0.3905      2.00000
    313      -0.3856      2.00000
    314      -0.3769      2.00000
    315      -0.3707      2.00000
    316      -0.3528      2.00000
    317      -0.3192      2.00000
    318      -0.3099      2.00000
    319      -0.2943      2.00000
    320      -0.2842      2.00000
    321      -0.2672      2.00000
    322      -0.2591      2.00000
    323      -0.2319      2.00000
    324      -0.2276      2.00000
    325      -0.1928      2.00000
    326      -0.1843      2.00000
    327      -0.1353      2.00000
    328      -0.1295      2.00000
    329      -0.1202      2.00000
    330      -0.1131      2.00000
    331      -0.1022      2.00000
    332      -0.0969      2.00000
    333      -0.0760      2.00000
    334      -0.0647      2.00000
    335      -0.0364      2.00000
    336      -0.0073      2.00000
    337       0.0002      2.00000
    338       0.0202      2.00000
    339       0.0608      2.00000
    340       0.0724      2.00000
    341       0.0931      2.00000
    342       0.1460      2.00000
    343       0.1533      2.00000
    344       0.1605      2.00000
    345       0.1744      2.00000
    346       0.2078      2.00000
    347       0.2206      2.00000
    348       0.2272      2.00000
    349       0.2608      2.00000
    350       0.2661      2.00000
    351       0.2708      2.00000
    352       0.2741      2.00000
    353       0.2828      2.00000
    354       0.3080      2.00000
    355       0.3606      2.00000
    356       0.3668      2.00000
    357       0.3752      2.00000
    358       0.3897      2.00000
    359       0.3999      2.00000
    360       0.4308      2.00000
    361       0.4377      2.00000
    362       0.4440      2.00000
    363       0.5068      2.00000
    364       0.5105      2.00000
    365       0.5561      2.00000
    366       0.6338      2.00000
    367       0.6366      2.00000
    368       0.7357      2.00000
    369       0.7667      2.00000
    370       0.7917      2.00000
    371       0.8816      2.00000
    372       0.9045      2.00000
    373       0.9243      2.00000
    374       0.9804      2.00000
    375       0.9959      2.00000
    376       1.0054      2.00000
    377       1.0247      2.00000
    378       1.0323      2.00000
    379       1.0619      2.00000
    380       1.0633      2.00000
    381       1.0897      2.00000
    382       1.1075      2.00000
    383       1.1321      2.00000
    384       1.1543      2.00000
    385       1.1655      2.00000
    386       1.1724      2.00000
    387       1.1897      2.00000
    388       1.1977      2.00000
    389       1.2080      2.00000
    390       1.2296      2.00000
    391       1.2506      2.00000
    392       1.2764      2.00000
    393       1.2821      2.00000
    394       1.2993      2.00000
    395       1.3071      2.00000
    396       1.3112      2.00000
    397       1.3332      2.00000
    398       1.3596      2.00000
    399       1.3973      2.00000
    400       1.4135      2.00000
    401       1.4257      2.00000
    402       1.4396      2.00000
    403       1.4476      2.00000
    404       1.4673      2.00000
    405       1.4709      2.00000
    406       1.4753      2.00000
    407       1.4968      2.00000
    408       1.5109      2.00000
    409       1.5207      2.00000
    410       1.5579      2.00000
    411       1.5657      2.00000
    412       1.5743      2.00000
    413       1.6011      2.00000
    414       1.6105      2.00000
    415       1.6233      2.00000
    416       1.6391      2.00000
    417       1.6582      2.00000
    418       1.6865      2.00000
    419       1.7048      2.00000
    420       1.7238      2.00000
    421       1.7277      2.00000
    422       1.7578      2.00000
    423       1.7633      2.00000
    424       1.8224      2.00000
    425       1.8288      2.00000
    426       1.8450      2.00000
    427       1.8987      2.00000
    428       1.8997      2.00000
    429       1.9244      2.00000
    430       1.9751      2.00000
    431       1.9811      2.00000
    432       1.9945      2.00000
    433       7.0273      0.00000
    434       7.6768      0.00000
    435       7.7348      0.00000
    436       8.1197      0.00000
    437       8.1598      0.00000
    438       8.2578      0.00000
    439       8.3561      0.00000
    440       8.4176      0.00000
    441       8.4337      0.00000
    442       8.4879      0.00000
    443       8.5143      0.00000
    444       8.5451      0.00000
    445       8.5685      0.00000
    446       8.5913      0.00000
    447       8.6098      0.00000
    448       8.6407      0.00000
    449       8.7008      0.00000
    450       8.7069      0.00000
    451       8.7352      0.00000
    452       8.7507      0.00000
    453       8.7711      0.00000
    454       8.8034      0.00000
    455       8.8385      0.00000
    456       8.8530      0.00000
    457       8.8810      0.00000
    458       8.8911      0.00000
    459       8.9195      0.00000
    460       8.9288      0.00000
    461       8.9332      0.00000
    462       8.9377      0.00000
    463       8.9636      0.00000
    464       8.9718      0.00000
    465       8.9877      0.00000
    466       8.9962      0.00000
    467       9.0313      0.00000
    468       9.0494      0.00000
    469       9.0738      0.00000
    470       9.1048      0.00000
    471       9.1335      0.00000
    472       9.1791      0.00000
    473       9.1908      0.00000
    474       9.2106      0.00000
    475       9.2161      0.00000
    476       9.2289      0.00000
    477       9.2330      0.00000
    478       9.2610      0.00000
    479       9.2706      0.00000
    480       9.2909      0.00000
    481       9.2974      0.00000
    482       9.3028      0.00000
    483       9.3127      0.00000
    484       9.3265      0.00000
    485       9.3554      0.00000
    486       9.3822      0.00000
    487       9.3898      0.00000
    488       9.4165      0.00000
    489       9.4318      0.00000
    490       9.4427      0.00000
    491       9.4625      0.00000
    492       9.4671      0.00000
    493       9.4796      0.00000
    494       9.4831      0.00000
    495       9.5045      0.00000
    496       9.5165      0.00000
    497       9.5256      0.00000
    498       9.5533      0.00000
    499       9.5615      0.00000
    500       9.5869      0.00000
    501       9.6109      0.00000
    502       9.6167      0.00000
    503       9.6253      0.00000
    504       9.6391      0.00000
    505       9.6528      0.00000
    506       9.6638      0.00000
    507       9.6776      0.00000
    508       9.6788      0.00000
    509       9.6880      0.00000
    510       9.7160      0.00000
    511       9.7221      0.00000
    512       9.7327      0.00000
    513       9.7599      0.00000
    514       9.7628      0.00000
    515       9.7798      0.00000
    516       9.7967      0.00000
    517       9.8047      0.00000
    518       9.8084      0.00000
    519       9.8275      0.00000
    520       9.8447      0.00000
    521       9.8507      0.00000
    522       9.8694      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3717      2.00000
      2     -36.2226      2.00000
      3     -36.1972      2.00000
      4     -36.1587      2.00000
      5     -36.1478      2.00000
      6     -36.0868      2.00000
      7     -36.0483      2.00000
      8     -36.0344      2.00000
      9     -35.9734      2.00000
     10     -35.9492      2.00000
     11     -35.9184      2.00000
     12     -35.8750      2.00000
     13     -35.8526      2.00000
     14     -35.8444      2.00000
     15     -35.8205      2.00000
     16     -35.8122      2.00000
     17     -35.7589      2.00000
     18     -35.7345      2.00000
     19     -35.6869      2.00000
     20     -35.6609      2.00000
     21     -35.6506      2.00000
     22     -35.5882      2.00000
     23     -35.5765      2.00000
     24     -35.5743      2.00000
     25     -35.5043      2.00000
     26     -35.5012      2.00000
     27     -35.4930      2.00000
     28     -35.4709      2.00000
     29     -35.4455      2.00000
     30     -35.4427      2.00000
     31     -18.6563      2.00000
     32     -18.5842      2.00000
     33     -18.4996      2.00000
     34     -18.4337      2.00000
     35     -18.3527      2.00000
     36     -18.3254      2.00000
     37     -18.2679      2.00000
     38     -18.2424      2.00000
     39     -18.2020      2.00000
     40     -18.1595      2.00000
     41     -18.1057      2.00000
     42     -18.0840      2.00000
     43     -18.0751      2.00000
     44     -18.0522      2.00000
     45     -18.0276      2.00000
     46     -18.0080      2.00000
     47     -17.9757      2.00000
     48     -17.9200      2.00000
     49     -17.8662      2.00000
     50     -17.6276      2.00000
     51     -17.5968      2.00000
     52     -17.5052      2.00000
     53     -17.4886      2.00000
     54     -17.4656      2.00000
     55     -17.4488      2.00000
     56     -17.4309      2.00000
     57     -17.3838      2.00000
     58     -17.3612      2.00000
     59     -17.3313      2.00000
     60     -17.3172      2.00000
     61     -17.3082      2.00000
     62     -17.2785      2.00000
     63     -17.2688      2.00000
     64     -17.2555      2.00000
     65     -17.2339      2.00000
     66     -17.2244      2.00000
     67     -17.2074      2.00000
     68     -17.2046      2.00000
     69     -17.1796      2.00000
     70     -17.1639      2.00000
     71     -17.1557      2.00000
     72     -17.1483      2.00000
     73     -17.1396      2.00000
     74     -17.1324      2.00000
     75     -17.1185      2.00000
     76     -17.1129      2.00000
     77     -17.1056      2.00000
     78     -17.0780      2.00000
     79     -17.0676      2.00000
     80     -17.0582      2.00000
     81     -17.0567      2.00000
     82     -17.0329      2.00000
     83     -17.0283      2.00000
     84     -17.0180      2.00000
     85     -17.0040      2.00000
     86     -16.9899      2.00000
     87     -16.9835      2.00000
     88     -16.9793      2.00000
     89     -16.9699      2.00000
     90     -16.9627      2.00000
     91     -16.9520      2.00000
     92     -16.9431      2.00000
     93     -16.9374      2.00000
     94     -16.9285      2.00000
     95     -16.9159      2.00000
     96     -16.9014      2.00000
     97     -16.8904      2.00000
     98     -16.8796      2.00000
     99     -16.8598      2.00000
    100     -16.8465      2.00000
    101     -16.8432      2.00000
    102     -16.8378      2.00000
    103     -16.8358      2.00000
    104     -16.8238      2.00000
    105     -16.8207      2.00000
    106     -16.8095      2.00000
    107     -16.7995      2.00000
    108     -16.7752      2.00000
    109     -16.7694      2.00000
    110     -16.7655      2.00000
    111     -16.7510      2.00000
    112     -16.7414      2.00000
    113     -16.7335      2.00000
    114     -16.7247      2.00000
    115     -16.7176      2.00000
    116     -16.7141      2.00000
    117     -16.7045      2.00000
    118     -16.6820      2.00000
    119     -16.6665      2.00000
    120     -16.6552      2.00000
    121     -16.6314      2.00000
    122     -16.6278      2.00000
    123     -16.6105      2.00000
    124     -16.6057      2.00000
    125     -16.6013      2.00000
    126     -16.5874      2.00000
    127     -16.5849      2.00000
    128     -16.5728      2.00000
    129     -16.5596      2.00000
    130     -16.5511      2.00000
    131     -16.5387      2.00000
    132     -16.5135      2.00000
    133     -16.4869      2.00000
    134     -16.4731      2.00000
    135     -16.4443      2.00000
    136     -16.4159      2.00000
    137     -16.3976      2.00000
    138     -16.3784      2.00000
    139     -16.3596      2.00000
    140     -15.7464      2.00000
    141     -15.6950      2.00000
    142     -15.6770      2.00000
    143     -15.6031      2.00000
    144     -15.5508      2.00000
    145     -15.5124      2.00000
    146     -15.4929      2.00000
    147     -15.4783      2.00000
    148     -15.4395      2.00000
    149     -15.4157      2.00000
    150     -15.4083      2.00000
    151     -15.3875      2.00000
    152     -15.3759      2.00000
    153     -15.3575      2.00000
    154     -15.3380      2.00000
    155     -15.3245      2.00000
    156     -15.3129      2.00000
    157     -15.2891      2.00000
    158     -15.2727      2.00000
    159     -15.2595      2.00000
    160     -15.2356      2.00000
    161     -15.2210      2.00000
    162     -15.2141      2.00000
    163     -15.1999      2.00000
    164     -15.1897      2.00000
    165     -15.1798      2.00000
    166     -15.1555      2.00000
    167     -15.1520      2.00000
    168     -15.1449      2.00000
    169     -15.1286      2.00000
    170     -15.1206      2.00000
    171     -15.0967      2.00000
    172     -15.0810      2.00000
    173     -15.0702      2.00000
    174     -15.0635      2.00000
    175     -15.0593      2.00000
    176     -15.0510      2.00000
    177     -15.0252      2.00000
    178     -15.0136      2.00000
    179     -15.0067      2.00000
    180     -14.9797      2.00000
    181     -14.9638      2.00000
    182     -14.9555      2.00000
    183     -14.9398      2.00000
    184     -14.9265      2.00000
    185     -14.9012      2.00000
    186     -14.8975      2.00000
    187     -14.8774      2.00000
    188     -14.8651      2.00000
    189     -14.8433      2.00000
    190     -14.8385      2.00000
    191     -14.8047      2.00000
    192     -14.7847      2.00000
    193     -14.7688      2.00000
    194     -14.7472      2.00000
    195     -14.6438      2.00000
    196     -14.6286      2.00000
    197     -14.5263      2.00000
    198     -14.4750      2.00000
    199      -6.2180      2.00000
    200      -5.3782      2.00000
    201      -5.2793      2.00000
    202      -5.1938      2.00000
    203      -5.1255      2.00000
    204      -5.0496      2.00000
    205      -5.0278      2.00000
    206      -4.9974      2.00000
    207      -4.9507      2.00000
    208      -4.9161      2.00000
    209      -4.9060      2.00000
    210      -4.8232      2.00000
    211      -4.8023      2.00000
    212      -4.7789      2.00000
    213      -4.7145      2.00000
    214      -4.6854      2.00000
    215      -4.6671      2.00000
    216      -4.6145      2.00000
    217      -4.5472      2.00000
    218      -3.5762      2.00000
    219      -3.4326      2.00000
    220      -3.3378      2.00000
    221      -3.2557      2.00000
    222      -3.1585      2.00000
    223      -3.1464      2.00000
    224      -3.1209      2.00000
    225      -3.1058      2.00000
    226      -3.0743      2.00000
    227      -3.0305      2.00000
    228      -3.0047      2.00000
    229      -2.9776      2.00000
    230      -2.9747      2.00000
    231      -2.9503      2.00000
    232      -2.9225      2.00000
    233      -2.9079      2.00000
    234      -2.8732      2.00000
    235      -2.8438      2.00000
    236      -2.8306      2.00000
    237      -2.8126      2.00000
    238      -2.7976      2.00000
    239      -2.7666      2.00000
    240      -2.7599      2.00000
    241      -2.7496      2.00000
    242      -2.7408      2.00000
    243      -2.7182      2.00000
    244      -2.7050      2.00000
    245      -2.6820      2.00000
    246      -2.6706      2.00000
    247      -2.6486      2.00000
    248      -2.6220      2.00000
    249      -2.6093      2.00000
    250      -2.6029      2.00000
    251      -2.5837      2.00000
    252      -2.5608      2.00000
    253      -2.5430      2.00000
    254      -2.5304      2.00000
    255      -2.5175      2.00000
    256      -2.5142      2.00000
    257      -2.4953      2.00000
    258      -2.4499      2.00000
    259      -2.4361      2.00000
    260      -2.4016      2.00000
    261      -2.3898      2.00000
    262      -2.3830      2.00000
    263      -2.3652      2.00000
    264      -2.3331      2.00000
    265      -2.3182      2.00000
    266      -2.2890      2.00000
    267      -2.2658      2.00000
    268      -2.2420      2.00000
    269      -2.2273      2.00000
    270      -2.2215      2.00000
    271      -2.1799      2.00000
    272      -2.1466      2.00000
    273      -2.1263      2.00000
    274      -2.0986      2.00000
    275      -2.0659      2.00000
    276      -1.9480      2.00000
    277      -1.6349      2.00000
    278      -1.3191      2.00000
    279      -1.1970      2.00000
    280      -1.0781      2.00000
    281      -1.0721      2.00000
    282      -1.0134      2.00000
    283      -0.9733      2.00000
    284      -0.9483      2.00000
    285      -0.9191      2.00000
    286      -0.8676      2.00000
    287      -0.8253      2.00000
    288      -0.8106      2.00000
    289      -0.8098      2.00000
    290      -0.7737      2.00000
    291      -0.7694      2.00000
    292      -0.7418      2.00000
    293      -0.7170      2.00000
    294      -0.7122      2.00000
    295      -0.6755      2.00000
    296      -0.6654      2.00000
    297      -0.6580      2.00000
    298      -0.6328      2.00000
    299      -0.6160      2.00000
    300      -0.6033      2.00000
    301      -0.5902      2.00000
    302      -0.5732      2.00000
    303      -0.5532      2.00000
    304      -0.5300      2.00000
    305      -0.5140      2.00000
    306      -0.4885      2.00000
    307      -0.4820      2.00000
    308      -0.4541      2.00000
    309      -0.4460      2.00000
    310      -0.4238      2.00000
    311      -0.3945      2.00000
    312      -0.3940      2.00000
    313      -0.3691      2.00000
    314      -0.3659      2.00000
    315      -0.3553      2.00000
    316      -0.3282      2.00000
    317      -0.3197      2.00000
    318      -0.3140      2.00000
    319      -0.3039      2.00000
    320      -0.2945      2.00000
    321      -0.2630      2.00000
    322      -0.2425      2.00000
    323      -0.2361      2.00000
    324      -0.2275      2.00000
    325      -0.2178      2.00000
    326      -0.2055      2.00000
    327      -0.1798      2.00000
    328      -0.1594      2.00000
    329      -0.1531      2.00000
    330      -0.1330      2.00000
    331      -0.1266      2.00000
    332      -0.1080      2.00000
    333      -0.0753      2.00000
    334      -0.0613      2.00000
    335      -0.0517      2.00000
    336      -0.0164      2.00000
    337       0.0022      2.00000
    338       0.0101      2.00000
    339       0.0338      2.00000
    340       0.0407      2.00000
    341       0.0533      2.00000
    342       0.0808      2.00000
    343       0.0913      2.00000
    344       0.1132      2.00000
    345       0.1514      2.00000
    346       0.1575      2.00000
    347       0.1954      2.00000
    348       0.2066      2.00000
    349       0.2166      2.00000
    350       0.2311      2.00000
    351       0.2474      2.00000
    352       0.2764      2.00000
    353       0.2922      2.00000
    354       0.3224      2.00000
    355       0.3278      2.00000
    356       0.3702      2.00000
    357       0.4050      2.00000
    358       0.4135      2.00000
    359       0.4463      2.00000
    360       0.4613      2.00000
    361       0.4764      2.00000
    362       0.5146      2.00000
    363       0.5357      2.00000
    364       0.5700      2.00000
    365       0.6225      2.00000
    366       0.6710      2.00000
    367       0.6904      2.00000
    368       0.7060      2.00000
    369       0.7113      2.00000
    370       0.7415      2.00000
    371       0.8230      2.00000
    372       0.8916      2.00000
    373       0.9169      2.00000
    374       0.9528      2.00000
    375       0.9807      2.00000
    376       0.9856      2.00000
    377       1.0447      2.00000
    378       1.0648      2.00000
    379       1.0692      2.00000
    380       1.0872      2.00000
    381       1.1097      2.00000
    382       1.1209      2.00000
    383       1.1331      2.00000
    384       1.1673      2.00000
    385       1.1955      2.00000
    386       1.2108      2.00000
    387       1.2183      2.00000
    388       1.2368      2.00000
    389       1.2466      2.00000
    390       1.2616      2.00000
    391       1.2697      2.00000
    392       1.2809      2.00000
    393       1.2952      2.00000
    394       1.3158      2.00000
    395       1.3209      2.00000
    396       1.3274      2.00000
    397       1.3484      2.00000
    398       1.3684      2.00000
    399       1.3928      2.00000
    400       1.4024      2.00000
    401       1.4067      2.00000
    402       1.4232      2.00000
    403       1.4419      2.00000
    404       1.4521      2.00000
    405       1.4595      2.00000
    406       1.4604      2.00000
    407       1.4845      2.00000
    408       1.4987      2.00000
    409       1.5076      2.00000
    410       1.5144      2.00000
    411       1.5569      2.00000
    412       1.5594      2.00000
    413       1.5825      2.00000
    414       1.5859      2.00000
    415       1.6004      2.00000
    416       1.6143      2.00000
    417       1.6246      2.00000
    418       1.6452      2.00000
    419       1.6768      2.00000
    420       1.7085      2.00000
    421       1.7216      2.00000
    422       1.7412      2.00000
    423       1.7471      2.00000
    424       1.7606      2.00000
    425       1.7686      2.00000
    426       1.7981      2.00000
    427       1.8282      2.00000
    428       1.8814      2.00000
    429       1.9220      2.00000
    430       1.9340      2.00000
    431       1.9934      2.00000
    432       2.0287      2.00000
    433       7.6089      0.00000
    434       7.9566      0.00000
    435       8.0501      0.00000
    436       8.1061      0.00000
    437       8.1882      0.00000
    438       8.2150      0.00000
    439       8.2907      0.00000
    440       8.3919      0.00000
    441       8.4069      0.00000
    442       8.4514      0.00000
    443       8.4767      0.00000
    444       8.5083      0.00000
    445       8.5461      0.00000
    446       8.6022      0.00000
    447       8.6055      0.00000
    448       8.6448      0.00000
    449       8.6526      0.00000
    450       8.6728      0.00000
    451       8.6993      0.00000
    452       8.7507      0.00000
    453       8.7714      0.00000
    454       8.8022      0.00000
    455       8.8069      0.00000
    456       8.8198      0.00000
    457       8.8474      0.00000
    458       8.8671      0.00000
    459       8.8884      0.00000
    460       8.9150      0.00000
    461       8.9213      0.00000
    462       8.9687      0.00000
    463       8.9875      0.00000
    464       8.9991      0.00000
    465       9.0179      0.00000
    466       9.0534      0.00000
    467       9.0790      0.00000
    468       9.0886      0.00000
    469       9.1100      0.00000
    470       9.1221      0.00000
    471       9.1505      0.00000
    472       9.1525      0.00000
    473       9.1617      0.00000
    474       9.1722      0.00000
    475       9.2028      0.00000
    476       9.2127      0.00000
    477       9.2425      0.00000
    478       9.2520      0.00000
    479       9.2612      0.00000
    480       9.2810      0.00000
    481       9.2888      0.00000
    482       9.2922      0.00000
    483       9.3058      0.00000
    484       9.3279      0.00000
    485       9.3463      0.00000
    486       9.3585      0.00000
    487       9.3647      0.00000
    488       9.3823      0.00000
    489       9.3925      0.00000
    490       9.4093      0.00000
    491       9.4298      0.00000
    492       9.4384      0.00000
    493       9.4487      0.00000
    494       9.4672      0.00000
    495       9.4977      0.00000
    496       9.5029      0.00000
    497       9.5204      0.00000
    498       9.5381      0.00000
    499       9.5416      0.00000
    500       9.5665      0.00000
    501       9.5765      0.00000
    502       9.5841      0.00000
    503       9.5941      0.00000
    504       9.5971      0.00000
    505       9.6178      0.00000
    506       9.6316      0.00000
    507       9.6478      0.00000
    508       9.6590      0.00000
    509       9.6712      0.00000
    510       9.6768      0.00000
    511       9.6901      0.00000
    512       9.7033      0.00000
    513       9.7100      0.00000
    514       9.7342      0.00000
    515       9.7523      0.00000
    516       9.7608      0.00000
    517       9.7927      0.00000
    518       9.8092      0.00000
    519       9.8210      0.00000
    520       9.8321      0.00000
    521       9.8512      0.00000
    522       9.8698      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3717      2.00000
      2     -36.2226      2.00000
      3     -36.1972      2.00000
      4     -36.1587      2.00000
      5     -36.1478      2.00000
      6     -36.0868      2.00000
      7     -36.0483      2.00000
      8     -36.0344      2.00000
      9     -35.9734      2.00000
     10     -35.9492      2.00000
     11     -35.9184      2.00000
     12     -35.8750      2.00000
     13     -35.8526      2.00000
     14     -35.8444      2.00000
     15     -35.8205      2.00000
     16     -35.8122      2.00000
     17     -35.7589      2.00000
     18     -35.7345      2.00000
     19     -35.6869      2.00000
     20     -35.6609      2.00000
     21     -35.6506      2.00000
     22     -35.5882      2.00000
     23     -35.5765      2.00000
     24     -35.5743      2.00000
     25     -35.5043      2.00000
     26     -35.5012      2.00000
     27     -35.4930      2.00000
     28     -35.4709      2.00000
     29     -35.4455      2.00000
     30     -35.4427      2.00000
     31     -18.6571      2.00000
     32     -18.5475      2.00000
     33     -18.5365      2.00000
     34     -18.4221      2.00000
     35     -18.3753      2.00000
     36     -18.3213      2.00000
     37     -18.2562      2.00000
     38     -18.2525      2.00000
     39     -18.1993      2.00000
     40     -18.1644      2.00000
     41     -18.1047      2.00000
     42     -18.0851      2.00000
     43     -18.0723      2.00000
     44     -18.0542      2.00000
     45     -18.0278      2.00000
     46     -18.0038      2.00000
     47     -17.9764      2.00000
     48     -17.9272      2.00000
     49     -17.8652      2.00000
     50     -17.6076      2.00000
     51     -17.5772      2.00000
     52     -17.5195      2.00000
     53     -17.5008      2.00000
     54     -17.4453      2.00000
     55     -17.4251      2.00000
     56     -17.4129      2.00000
     57     -17.4085      2.00000
     58     -17.3604      2.00000
     59     -17.3580      2.00000
     60     -17.3276      2.00000
     61     -17.3166      2.00000
     62     -17.2942      2.00000
     63     -17.2643      2.00000
     64     -17.2515      2.00000
     65     -17.2353      2.00000
     66     -17.2194      2.00000
     67     -17.2104      2.00000
     68     -17.2056      2.00000
     69     -17.1978      2.00000
     70     -17.1633      2.00000
     71     -17.1468      2.00000
     72     -17.1417      2.00000
     73     -17.1364      2.00000
     74     -17.1207      2.00000
     75     -17.1172      2.00000
     76     -17.1085      2.00000
     77     -17.0938      2.00000
     78     -17.0874      2.00000
     79     -17.0746      2.00000
     80     -17.0665      2.00000
     81     -17.0431      2.00000
     82     -17.0387      2.00000
     83     -17.0304      2.00000
     84     -17.0182      2.00000
     85     -17.0043      2.00000
     86     -17.0004      2.00000
     87     -16.9907      2.00000
     88     -16.9801      2.00000
     89     -16.9675      2.00000
     90     -16.9633      2.00000
     91     -16.9476      2.00000
     92     -16.9458      2.00000
     93     -16.9344      2.00000
     94     -16.9253      2.00000
     95     -16.9122      2.00000
     96     -16.8949      2.00000
     97     -16.8912      2.00000
     98     -16.8849      2.00000
     99     -16.8729      2.00000
    100     -16.8529      2.00000
    101     -16.8412      2.00000
    102     -16.8401      2.00000
    103     -16.8357      2.00000
    104     -16.8257      2.00000
    105     -16.8160      2.00000
    106     -16.8093      2.00000
    107     -16.7972      2.00000
    108     -16.7722      2.00000
    109     -16.7668      2.00000
    110     -16.7533      2.00000
    111     -16.7481      2.00000
    112     -16.7425      2.00000
    113     -16.7322      2.00000
    114     -16.7204      2.00000
    115     -16.7138      2.00000
    116     -16.7086      2.00000
    117     -16.7036      2.00000
    118     -16.6939      2.00000
    119     -16.6757      2.00000
    120     -16.6521      2.00000
    121     -16.6388      2.00000
    122     -16.6269      2.00000
    123     -16.6156      2.00000
    124     -16.6042      2.00000
    125     -16.5957      2.00000
    126     -16.5913      2.00000
    127     -16.5845      2.00000
    128     -16.5676      2.00000
    129     -16.5550      2.00000
    130     -16.5527      2.00000
    131     -16.5367      2.00000
    132     -16.5129      2.00000
    133     -16.4918      2.00000
    134     -16.4694      2.00000
    135     -16.4427      2.00000
    136     -16.4103      2.00000
    137     -16.3994      2.00000
    138     -16.3846      2.00000
    139     -16.3550      2.00000
    140     -15.7304      2.00000
    141     -15.6835      2.00000
    142     -15.6704      2.00000
    143     -15.6158      2.00000
    144     -15.5556      2.00000
    145     -15.5060      2.00000
    146     -15.4925      2.00000
    147     -15.4880      2.00000
    148     -15.4455      2.00000
    149     -15.4314      2.00000
    150     -15.4262      2.00000
    151     -15.3860      2.00000
    152     -15.3601      2.00000
    153     -15.3578      2.00000
    154     -15.3447      2.00000
    155     -15.3338      2.00000
    156     -15.3125      2.00000
    157     -15.2853      2.00000
    158     -15.2770      2.00000
    159     -15.2614      2.00000
    160     -15.2275      2.00000
    161     -15.2140      2.00000
    162     -15.2111      2.00000
    163     -15.1943      2.00000
    164     -15.1874      2.00000
    165     -15.1847      2.00000
    166     -15.1616      2.00000
    167     -15.1530      2.00000
    168     -15.1438      2.00000
    169     -15.1227      2.00000
    170     -15.1160      2.00000
    171     -15.1055      2.00000
    172     -15.0847      2.00000
    173     -15.0647      2.00000
    174     -15.0632      2.00000
    175     -15.0569      2.00000
    176     -15.0555      2.00000
    177     -15.0166      2.00000
    178     -15.0144      2.00000
    179     -15.0061      2.00000
    180     -14.9769      2.00000
    181     -14.9655      2.00000
    182     -14.9522      2.00000
    183     -14.9423      2.00000
    184     -14.9215      2.00000
    185     -14.9033      2.00000
    186     -14.9017      2.00000
    187     -14.8798      2.00000
    188     -14.8611      2.00000
    189     -14.8472      2.00000
    190     -14.8401      2.00000
    191     -14.8033      2.00000
    192     -14.7816      2.00000
    193     -14.7719      2.00000
    194     -14.7453      2.00000
    195     -14.6441      2.00000
    196     -14.6291      2.00000
    197     -14.5265      2.00000
    198     -14.4751      2.00000
    199      -6.2154      2.00000
    200      -5.3686      2.00000
    201      -5.2773      2.00000
    202      -5.2152      2.00000
    203      -5.1289      2.00000
    204      -5.0467      2.00000
    205      -5.0176      2.00000
    206      -4.9954      2.00000
    207      -4.9472      2.00000
    208      -4.9208      2.00000
    209      -4.9088      2.00000
    210      -4.8173      2.00000
    211      -4.8023      2.00000
    212      -4.7785      2.00000
    213      -4.7084      2.00000
    214      -4.6878      2.00000
    215      -4.6692      2.00000
    216      -4.6174      2.00000
    217      -4.5486      2.00000
    218      -3.5609      2.00000
    219      -3.4006      2.00000
    220      -3.2906      2.00000
    221      -3.2644      2.00000
    222      -3.1813      2.00000
    223      -3.1504      2.00000
    224      -3.1381      2.00000
    225      -3.1145      2.00000
    226      -3.0744      2.00000
    227      -3.0372      2.00000
    228      -3.0113      2.00000
    229      -2.9773      2.00000
    230      -2.9679      2.00000
    231      -2.9645      2.00000
    232      -2.9583      2.00000
    233      -2.9185      2.00000
    234      -2.8867      2.00000
    235      -2.8792      2.00000
    236      -2.8303      2.00000
    237      -2.8069      2.00000
    238      -2.7947      2.00000
    239      -2.7685      2.00000
    240      -2.7571      2.00000
    241      -2.7412      2.00000
    242      -2.7226      2.00000
    243      -2.7152      2.00000
    244      -2.7062      2.00000
    245      -2.6884      2.00000
    246      -2.6835      2.00000
    247      -2.6616      2.00000
    248      -2.6399      2.00000
    249      -2.6273      2.00000
    250      -2.5987      2.00000
    251      -2.5821      2.00000
    252      -2.5519      2.00000
    253      -2.5368      2.00000
    254      -2.5310      2.00000
    255      -2.5065      2.00000
    256      -2.4960      2.00000
    257      -2.4853      2.00000
    258      -2.4523      2.00000
    259      -2.4182      2.00000
    260      -2.4039      2.00000
    261      -2.3872      2.00000
    262      -2.3754      2.00000
    263      -2.3674      2.00000
    264      -2.3341      2.00000
    265      -2.2952      2.00000
    266      -2.2873      2.00000
    267      -2.2810      2.00000
    268      -2.2354      2.00000
    269      -2.2254      2.00000
    270      -2.2169      2.00000
    271      -2.1744      2.00000
    272      -2.1460      2.00000
    273      -2.1239      2.00000
    274      -2.1008      2.00000
    275      -2.0662      2.00000
    276      -1.9482      2.00000
    277      -1.6349      2.00000
    278      -1.2510      2.00000
    279      -1.1914      2.00000
    280      -1.1090      2.00000
    281      -1.0841      2.00000
    282      -1.0235      2.00000
    283      -0.9629      2.00000
    284      -0.9467      2.00000
    285      -0.9265      2.00000
    286      -0.8680      2.00000
    287      -0.8475      2.00000
    288      -0.8150      2.00000
    289      -0.8111      2.00000
    290      -0.7870      2.00000
    291      -0.7629      2.00000
    292      -0.7356      2.00000
    293      -0.7228      2.00000
    294      -0.7096      2.00000
    295      -0.6929      2.00000
    296      -0.6818      2.00000
    297      -0.6458      2.00000
    298      -0.6211      2.00000
    299      -0.6181      2.00000
    300      -0.6050      2.00000
    301      -0.5755      2.00000
    302      -0.5687      2.00000
    303      -0.5553      2.00000
    304      -0.5308      2.00000
    305      -0.5263      2.00000
    306      -0.4882      2.00000
    307      -0.4698      2.00000
    308      -0.4647      2.00000
    309      -0.4572      2.00000
    310      -0.4296      2.00000
    311      -0.4089      2.00000
    312      -0.4019      2.00000
    313      -0.3681      2.00000
    314      -0.3637      2.00000
    315      -0.3506      2.00000
    316      -0.3333      2.00000
    317      -0.3217      2.00000
    318      -0.3133      2.00000
    319      -0.2975      2.00000
    320      -0.2785      2.00000
    321      -0.2756      2.00000
    322      -0.2442      2.00000
    323      -0.2405      2.00000
    324      -0.2374      2.00000
    325      -0.2176      2.00000
    326      -0.2055      2.00000
    327      -0.1730      2.00000
    328      -0.1556      2.00000
    329      -0.1376      2.00000
    330      -0.1363      2.00000
    331      -0.1317      2.00000
    332      -0.1178      2.00000
    333      -0.0738      2.00000
    334      -0.0594      2.00000
    335      -0.0363      2.00000
    336      -0.0205      2.00000
    337      -0.0039      2.00000
    338       0.0013      2.00000
    339       0.0270      2.00000
    340       0.0420      2.00000
    341       0.0600      2.00000
    342       0.0753      2.00000
    343       0.0872      2.00000
    344       0.1279      2.00000
    345       0.1571      2.00000
    346       0.1762      2.00000
    347       0.1780      2.00000
    348       0.2061      2.00000
    349       0.2227      2.00000
    350       0.2383      2.00000
    351       0.2540      2.00000
    352       0.2722      2.00000
    353       0.3022      2.00000
    354       0.3217      2.00000
    355       0.3306      2.00000
    356       0.3665      2.00000
    357       0.3923      2.00000
    358       0.4159      2.00000
    359       0.4395      2.00000
    360       0.4630      2.00000
    361       0.4836      2.00000
    362       0.5081      2.00000
    363       0.5325      2.00000
    364       0.5660      2.00000
    365       0.6252      2.00000
    366       0.6749      2.00000
    367       0.6856      2.00000
    368       0.7072      2.00000
    369       0.7092      2.00000
    370       0.7697      2.00000
    371       0.8251      2.00000
    372       0.8721      2.00000
    373       0.9232      2.00000
    374       0.9638      2.00000
    375       0.9885      2.00000
    376       1.0128      2.00000
    377       1.0393      2.00000
    378       1.0570      2.00000
    379       1.0778      2.00000
    380       1.0850      2.00000
    381       1.1145      2.00000
    382       1.1191      2.00000
    383       1.1376      2.00000
    384       1.1629      2.00000
    385       1.1861      2.00000
    386       1.1989      2.00000
    387       1.2158      2.00000
    388       1.2335      2.00000
    389       1.2560      2.00000
    390       1.2626      2.00000
    391       1.2740      2.00000
    392       1.2851      2.00000
    393       1.2921      2.00000
    394       1.3157      2.00000
    395       1.3279      2.00000
    396       1.3388      2.00000
    397       1.3570      2.00000
    398       1.3754      2.00000
    399       1.3974      2.00000
    400       1.4007      2.00000
    401       1.4089      2.00000
    402       1.4191      2.00000
    403       1.4304      2.00000
    404       1.4433      2.00000
    405       1.4632      2.00000
    406       1.4731      2.00000
    407       1.4786      2.00000
    408       1.4868      2.00000
    409       1.4956      2.00000
    410       1.5042      2.00000
    411       1.5456      2.00000
    412       1.5554      2.00000
    413       1.5738      2.00000
    414       1.5847      2.00000
    415       1.5979      2.00000
    416       1.6170      2.00000
    417       1.6271      2.00000
    418       1.6690      2.00000
    419       1.6781      2.00000
    420       1.7133      2.00000
    421       1.7264      2.00000
    422       1.7313      2.00000
    423       1.7443      2.00000
    424       1.7584      2.00000
    425       1.7741      2.00000
    426       1.7995      2.00000
    427       1.8284      2.00000
    428       1.8831      2.00000
    429       1.9165      2.00000
    430       1.9363      2.00000
    431       1.9957      2.00000
    432       2.0293      2.00000
    433       7.6336      0.00000
    434       7.9530      0.00000
    435       8.0704      0.00000
    436       8.1182      0.00000
    437       8.1512      0.00000
    438       8.1923      0.00000
    439       8.3079      0.00000
    440       8.3929      0.00000
    441       8.4026      0.00000
    442       8.4361      0.00000
    443       8.4656      0.00000
    444       8.4864      0.00000
    445       8.5231      0.00000
    446       8.5739      0.00000
    447       8.6113      0.00000
    448       8.6161      0.00000
    449       8.6477      0.00000
    450       8.7068      0.00000
    451       8.7375      0.00000
    452       8.7710      0.00000
    453       8.7887      0.00000
    454       8.7985      0.00000
    455       8.8156      0.00000
    456       8.8304      0.00000
    457       8.8530      0.00000
    458       8.9019      0.00000
    459       8.9160      0.00000
    460       8.9169      0.00000
    461       8.9470      0.00000
    462       8.9541      0.00000
    463       8.9742      0.00000
    464       8.9913      0.00000
    465       9.0291      0.00000
    466       9.0441      0.00000
    467       9.0699      0.00000
    468       9.0793      0.00000
    469       9.1036      0.00000
    470       9.1187      0.00000
    471       9.1260      0.00000
    472       9.1402      0.00000
    473       9.1611      0.00000
    474       9.1813      0.00000
    475       9.1947      0.00000
    476       9.2050      0.00000
    477       9.2413      0.00000
    478       9.2431      0.00000
    479       9.2572      0.00000
    480       9.2823      0.00000
    481       9.2858      0.00000
    482       9.2983      0.00000
    483       9.3144      0.00000
    484       9.3290      0.00000
    485       9.3393      0.00000
    486       9.3477      0.00000
    487       9.3602      0.00000
    488       9.3770      0.00000
    489       9.3835      0.00000
    490       9.4068      0.00000
    491       9.4269      0.00000
    492       9.4521      0.00000
    493       9.4595      0.00000
    494       9.4692      0.00000
    495       9.4860      0.00000
    496       9.5022      0.00000
    497       9.5155      0.00000
    498       9.5283      0.00000
    499       9.5445      0.00000
    500       9.5512      0.00000
    501       9.5716      0.00000
    502       9.5814      0.00000
    503       9.5855      0.00000
    504       9.5965      0.00000
    505       9.6147      0.00000
    506       9.6231      0.00000
    507       9.6408      0.00000
    508       9.6533      0.00000
    509       9.6557      0.00000
    510       9.6707      0.00000
    511       9.6844      0.00000
    512       9.6932      0.00000
    513       9.7135      0.00000
    514       9.7343      0.00000
    515       9.7549      0.00000
    516       9.7747      0.00000
    517       9.7915      0.00000
    518       9.7971      0.00000
    519       9.8029      0.00000
    520       9.8401      0.00000
    521       9.8532      0.00000
    522       9.8578      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3717      2.00000
      2     -36.2226      2.00000
      3     -36.1972      2.00000
      4     -36.1587      2.00000
      5     -36.1478      2.00000
      6     -36.0868      2.00000
      7     -36.0483      2.00000
      8     -36.0344      2.00000
      9     -35.9734      2.00000
     10     -35.9492      2.00000
     11     -35.9184      2.00000
     12     -35.8750      2.00000
     13     -35.8526      2.00000
     14     -35.8444      2.00000
     15     -35.8205      2.00000
     16     -35.8122      2.00000
     17     -35.7589      2.00000
     18     -35.7345      2.00000
     19     -35.6869      2.00000
     20     -35.6609      2.00000
     21     -35.6506      2.00000
     22     -35.5882      2.00000
     23     -35.5765      2.00000
     24     -35.5743      2.00000
     25     -35.5043      2.00000
     26     -35.5012      2.00000
     27     -35.4930      2.00000
     28     -35.4709      2.00000
     29     -35.4455      2.00000
     30     -35.4427      2.00000
     31     -18.6431      2.00000
     32     -18.5498      2.00000
     33     -18.5378      2.00000
     34     -18.4374      2.00000
     35     -18.3450      2.00000
     36     -18.3221      2.00000
     37     -18.2691      2.00000
     38     -18.2411      2.00000
     39     -18.2035      2.00000
     40     -18.1666      2.00000
     41     -18.1321      2.00000
     42     -18.0849      2.00000
     43     -18.0805      2.00000
     44     -18.0587      2.00000
     45     -18.0288      2.00000
     46     -18.0020      2.00000
     47     -17.9810      2.00000
     48     -17.9270      2.00000
     49     -17.8629      2.00000
     50     -17.6251      2.00000
     51     -17.5415      2.00000
     52     -17.5073      2.00000
     53     -17.4958      2.00000
     54     -17.4873      2.00000
     55     -17.4522      2.00000
     56     -17.3904      2.00000
     57     -17.3713      2.00000
     58     -17.3451      2.00000
     59     -17.3314      2.00000
     60     -17.3218      2.00000
     61     -17.3020      2.00000
     62     -17.2944      2.00000
     63     -17.2784      2.00000
     64     -17.2706      2.00000
     65     -17.2438      2.00000
     66     -17.2328      2.00000
     67     -17.2108      2.00000
     68     -17.2063      2.00000
     69     -17.1928      2.00000
     70     -17.1718      2.00000
     71     -17.1601      2.00000
     72     -17.1434      2.00000
     73     -17.1327      2.00000
     74     -17.1246      2.00000
     75     -17.1106      2.00000
     76     -17.1080      2.00000
     77     -17.0967      2.00000
     78     -17.0739      2.00000
     79     -17.0733      2.00000
     80     -17.0591      2.00000
     81     -17.0525      2.00000
     82     -17.0386      2.00000
     83     -17.0352      2.00000
     84     -17.0182      2.00000
     85     -17.0084      2.00000
     86     -16.9918      2.00000
     87     -16.9842      2.00000
     88     -16.9766      2.00000
     89     -16.9671      2.00000
     90     -16.9620      2.00000
     91     -16.9589      2.00000
     92     -16.9435      2.00000
     93     -16.9406      2.00000
     94     -16.9239      2.00000
     95     -16.9062      2.00000
     96     -16.8978      2.00000
     97     -16.8868      2.00000
     98     -16.8834      2.00000
     99     -16.8712      2.00000
    100     -16.8620      2.00000
    101     -16.8491      2.00000
    102     -16.8433      2.00000
    103     -16.8320      2.00000
    104     -16.8252      2.00000
    105     -16.8187      2.00000
    106     -16.8127      2.00000
    107     -16.7876      2.00000
    108     -16.7737      2.00000
    109     -16.7649      2.00000
    110     -16.7566      2.00000
    111     -16.7450      2.00000
    112     -16.7437      2.00000
    113     -16.7292      2.00000
    114     -16.7212      2.00000
    115     -16.7159      2.00000
    116     -16.7130      2.00000
    117     -16.7073      2.00000
    118     -16.6880      2.00000
    119     -16.6697      2.00000
    120     -16.6410      2.00000
    121     -16.6396      2.00000
    122     -16.6301      2.00000
    123     -16.6167      2.00000
    124     -16.6071      2.00000
    125     -16.5984      2.00000
    126     -16.5876      2.00000
    127     -16.5855      2.00000
    128     -16.5743      2.00000
    129     -16.5530      2.00000
    130     -16.5491      2.00000
    131     -16.5399      2.00000
    132     -16.5156      2.00000
    133     -16.4862      2.00000
    134     -16.4678      2.00000
    135     -16.4482      2.00000
    136     -16.4127      2.00000
    137     -16.3988      2.00000
    138     -16.3807      2.00000
    139     -16.3567      2.00000
    140     -15.7584      2.00000
    141     -15.6804      2.00000
    142     -15.6478      2.00000
    143     -15.6071      2.00000
    144     -15.5579      2.00000
    145     -15.5093      2.00000
    146     -15.4942      2.00000
    147     -15.4844      2.00000
    148     -15.4540      2.00000
    149     -15.4384      2.00000
    150     -15.4048      2.00000
    151     -15.3766      2.00000
    152     -15.3587      2.00000
    153     -15.3453      2.00000
    154     -15.3415      2.00000
    155     -15.3354      2.00000
    156     -15.3166      2.00000
    157     -15.2892      2.00000
    158     -15.2685      2.00000
    159     -15.2594      2.00000
    160     -15.2402      2.00000
    161     -15.2252      2.00000
    162     -15.2124      2.00000
    163     -15.1928      2.00000
    164     -15.1920      2.00000
    165     -15.1866      2.00000
    166     -15.1591      2.00000
    167     -15.1471      2.00000
    168     -15.1458      2.00000
    169     -15.1337      2.00000
    170     -15.1227      2.00000
    171     -15.0960      2.00000
    172     -15.0846      2.00000
    173     -15.0711      2.00000
    174     -15.0610      2.00000
    175     -15.0554      2.00000
    176     -15.0538      2.00000
    177     -15.0201      2.00000
    178     -15.0150      2.00000
    179     -15.0103      2.00000
    180     -14.9771      2.00000
    181     -14.9698      2.00000
    182     -14.9509      2.00000
    183     -14.9365      2.00000
    184     -14.9271      2.00000
    185     -14.9001      2.00000
    186     -14.8970      2.00000
    187     -14.8837      2.00000
    188     -14.8645      2.00000
    189     -14.8423      2.00000
    190     -14.8396      2.00000
    191     -14.8053      2.00000
    192     -14.7798      2.00000
    193     -14.7729      2.00000
    194     -14.7464      2.00000
    195     -14.6433      2.00000
    196     -14.6287      2.00000
    197     -14.5263      2.00000
    198     -14.4751      2.00000
    199      -6.2091      2.00000
    200      -5.3961      2.00000
    201      -5.2745      2.00000
    202      -5.1805      2.00000
    203      -5.1418      2.00000
    204      -5.0449      2.00000
    205      -5.0127      2.00000
    206      -5.0029      2.00000
    207      -4.9503      2.00000
    208      -4.9209      2.00000
    209      -4.9055      2.00000
    210      -4.8201      2.00000
    211      -4.7954      2.00000
    212      -4.7884      2.00000
    213      -4.7084      2.00000
    214      -4.6904      2.00000
    215      -4.6645      2.00000
    216      -4.6152      2.00000
    217      -4.5481      2.00000
    218      -3.5306      2.00000
    219      -3.3793      2.00000
    220      -3.2959      2.00000
    221      -3.2620      2.00000
    222      -3.1775      2.00000
    223      -3.1488      2.00000
    224      -3.1147      2.00000
    225      -3.0932      2.00000
    226      -3.0662      2.00000
    227      -3.0389      2.00000
    228      -3.0182      2.00000
    229      -3.0023      2.00000
    230      -2.9804      2.00000
    231      -2.9777      2.00000
    232      -2.9478      2.00000
    233      -2.9281      2.00000
    234      -2.8778      2.00000
    235      -2.8593      2.00000
    236      -2.8173      2.00000
    237      -2.8074      2.00000
    238      -2.7713      2.00000
    239      -2.7610      2.00000
    240      -2.7554      2.00000
    241      -2.7414      2.00000
    242      -2.7335      2.00000
    243      -2.7228      2.00000
    244      -2.6956      2.00000
    245      -2.6853      2.00000
    246      -2.6774      2.00000
    247      -2.6505      2.00000
    248      -2.6403      2.00000
    249      -2.6230      2.00000
    250      -2.5944      2.00000
    251      -2.5896      2.00000
    252      -2.5811      2.00000
    253      -2.5501      2.00000
    254      -2.5299      2.00000
    255      -2.5282      2.00000
    256      -2.5119      2.00000
    257      -2.4878      2.00000
    258      -2.4503      2.00000
    259      -2.4295      2.00000
    260      -2.4251      2.00000
    261      -2.4054      2.00000
    262      -2.3844      2.00000
    263      -2.3635      2.00000
    264      -2.3424      2.00000
    265      -2.3292      2.00000
    266      -2.2877      2.00000
    267      -2.2750      2.00000
    268      -2.2437      2.00000
    269      -2.2208      2.00000
    270      -2.2168      2.00000
    271      -2.1791      2.00000
    272      -2.1462      2.00000
    273      -2.1270      2.00000
    274      -2.0968      2.00000
    275      -2.0617      2.00000
    276      -1.9497      2.00000
    277      -1.6346      2.00000
    278      -1.3633      2.00000
    279      -1.2045      2.00000
    280      -1.0955      2.00000
    281      -1.0469      2.00000
    282      -1.0101      2.00000
    283      -0.9845      2.00000
    284      -0.9393      2.00000
    285      -0.9154      2.00000
    286      -0.8563      2.00000
    287      -0.8344      2.00000
    288      -0.8184      2.00000
    289      -0.7937      2.00000
    290      -0.7732      2.00000
    291      -0.7536      2.00000
    292      -0.7370      2.00000
    293      -0.7272      2.00000
    294      -0.7019      2.00000
    295      -0.6845      2.00000
    296      -0.6735      2.00000
    297      -0.6473      2.00000
    298      -0.6421      2.00000
    299      -0.6217      2.00000
    300      -0.6031      2.00000
    301      -0.6012      2.00000
    302      -0.5802      2.00000
    303      -0.5556      2.00000
    304      -0.5362      2.00000
    305      -0.5083      2.00000
    306      -0.4940      2.00000
    307      -0.4700      2.00000
    308      -0.4574      2.00000
    309      -0.4450      2.00000
    310      -0.4400      2.00000
    311      -0.4031      2.00000
    312      -0.3904      2.00000
    313      -0.3654      2.00000
    314      -0.3501      2.00000
    315      -0.3458      2.00000
    316      -0.3296      2.00000
    317      -0.3184      2.00000
    318      -0.3127      2.00000
    319      -0.2985      2.00000
    320      -0.2840      2.00000
    321      -0.2645      2.00000
    322      -0.2471      2.00000
    323      -0.2335      2.00000
    324      -0.2224      2.00000
    325      -0.2187      2.00000
    326      -0.1952      2.00000
    327      -0.1781      2.00000
    328      -0.1625      2.00000
    329      -0.1395      2.00000
    330      -0.1338      2.00000
    331      -0.1206      2.00000
    332      -0.1022      2.00000
    333      -0.0863      2.00000
    334      -0.0700      2.00000
    335      -0.0400      2.00000
    336      -0.0204      2.00000
    337      -0.0117      2.00000
    338       0.0023      2.00000
    339       0.0403      2.00000
    340       0.0530      2.00000
    341       0.0610      2.00000
    342       0.0906      2.00000
    343       0.0977      2.00000
    344       0.1206      2.00000
    345       0.1475      2.00000
    346       0.1811      2.00000
    347       0.1899      2.00000
    348       0.2028      2.00000
    349       0.2162      2.00000
    350       0.2384      2.00000
    351       0.2458      2.00000
    352       0.2741      2.00000
    353       0.2986      2.00000
    354       0.3248      2.00000
    355       0.3306      2.00000
    356       0.3715      2.00000
    357       0.3918      2.00000
    358       0.4183      2.00000
    359       0.4366      2.00000
    360       0.4662      2.00000
    361       0.4833      2.00000
    362       0.5104      2.00000
    363       0.5323      2.00000
    364       0.5641      2.00000
    365       0.6238      2.00000
    366       0.6699      2.00000
    367       0.6920      2.00000
    368       0.7030      2.00000
    369       0.7161      2.00000
    370       0.7960      2.00000
    371       0.8490      2.00000
    372       0.8871      2.00000
    373       0.9210      2.00000
    374       0.9312      2.00000
    375       0.9669      2.00000
    376       1.0044      2.00000
    377       1.0500      2.00000
    378       1.0730      2.00000
    379       1.0880      2.00000
    380       1.0914      2.00000
    381       1.0959      2.00000
    382       1.1128      2.00000
    383       1.1205      2.00000
    384       1.1463      2.00000
    385       1.1905      2.00000
    386       1.1960      2.00000
    387       1.2180      2.00000
    388       1.2288      2.00000
    389       1.2389      2.00000
    390       1.2659      2.00000
    391       1.2729      2.00000
    392       1.2880      2.00000
    393       1.3064      2.00000
    394       1.3209      2.00000
    395       1.3276      2.00000
    396       1.3294      2.00000
    397       1.3444      2.00000
    398       1.3639      2.00000
    399       1.3864      2.00000
    400       1.3985      2.00000
    401       1.4055      2.00000
    402       1.4097      2.00000
    403       1.4351      2.00000
    404       1.4430      2.00000
    405       1.4670      2.00000
    406       1.4753      2.00000
    407       1.4826      2.00000
    408       1.4880      2.00000
    409       1.5077      2.00000
    410       1.5149      2.00000
    411       1.5579      2.00000
    412       1.5638      2.00000
    413       1.5757      2.00000
    414       1.5866      2.00000
    415       1.5964      2.00000
    416       1.6186      2.00000
    417       1.6292      2.00000
    418       1.6473      2.00000
    419       1.6791      2.00000
    420       1.7095      2.00000
    421       1.7156      2.00000
    422       1.7300      2.00000
    423       1.7482      2.00000
    424       1.7626      2.00000
    425       1.7742      2.00000
    426       1.7977      2.00000
    427       1.8240      2.00000
    428       1.8870      2.00000
    429       1.9200      2.00000
    430       1.9363      2.00000
    431       1.9956      2.00000
    432       2.0265      2.00000
    433       7.5724      0.00000
    434       7.9521      0.00000
    435       8.0359      0.00000
    436       8.1110      0.00000
    437       8.1454      0.00000
    438       8.1716      0.00000
    439       8.3361      0.00000
    440       8.3568      0.00000
    441       8.4064      0.00000
    442       8.4275      0.00000
    443       8.4942      0.00000
    444       8.5107      0.00000
    445       8.5341      0.00000
    446       8.5769      0.00000
    447       8.6362      0.00000
    448       8.6490      0.00000
    449       8.6601      0.00000
    450       8.6774      0.00000
    451       8.7399      0.00000
    452       8.7501      0.00000
    453       8.7651      0.00000
    454       8.8000      0.00000
    455       8.8232      0.00000
    456       8.8285      0.00000
    457       8.8504      0.00000
    458       8.8737      0.00000
    459       8.9147      0.00000
    460       8.9262      0.00000
    461       8.9518      0.00000
    462       8.9786      0.00000
    463       8.9844      0.00000
    464       9.0052      0.00000
    465       9.0236      0.00000
    466       9.0449      0.00000
    467       9.0619      0.00000
    468       9.0963      0.00000
    469       9.0986      0.00000
    470       9.1227      0.00000
    471       9.1432      0.00000
    472       9.1604      0.00000
    473       9.1727      0.00000
    474       9.1845      0.00000
    475       9.1967      0.00000
    476       9.2195      0.00000
    477       9.2298      0.00000
    478       9.2416      0.00000
    479       9.2654      0.00000
    480       9.2810      0.00000
    481       9.2914      0.00000
    482       9.2964      0.00000
    483       9.3066      0.00000
    484       9.3229      0.00000
    485       9.3322      0.00000
    486       9.3562      0.00000
    487       9.3710      0.00000
    488       9.3774      0.00000
    489       9.4009      0.00000
    490       9.4243      0.00000
    491       9.4261      0.00000
    492       9.4357      0.00000
    493       9.4511      0.00000
    494       9.4680      0.00000
    495       9.4840      0.00000
    496       9.5030      0.00000
    497       9.5255      0.00000
    498       9.5342      0.00000
    499       9.5492      0.00000
    500       9.5637      0.00000
    501       9.5673      0.00000
    502       9.5738      0.00000
    503       9.5884      0.00000
    504       9.6079      0.00000
    505       9.6143      0.00000
    506       9.6349      0.00000
    507       9.6590      0.00000
    508       9.6661      0.00000
    509       9.6716      0.00000
    510       9.6820      0.00000
    511       9.7008      0.00000
    512       9.7220      0.00000
    513       9.7305      0.00000
    514       9.7428      0.00000
    515       9.7454      0.00000
    516       9.7620      0.00000
    517       9.7768      0.00000
    518       9.7993      0.00000
    519       9.8157      0.00000
    520       9.8377      0.00000
    521       9.8489      0.00000
    522       9.8538      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16963.20770-16739.67779-15831.02021    29.18939    20.14699     5.27321
  Hartree  5548.92327  5650.75396  6121.38098    10.46293    18.03746     6.38300
  E(xc)   -4053.93129 -4053.11609 -4048.90299     0.22170     0.12488     0.02463
  Local   -1862.71286 -2159.39544 -3503.45114   -28.77226   -41.34502   -12.82024
  n-local -2182.72153 -2181.24209 -2199.58195     1.00595     0.17632     0.33136
  augment  1164.27339  1162.48138  1166.32805    -0.86744     0.25596     0.03929
  Kinetic 15136.93590 15104.73669 15081.49317   -15.66698     2.67476     0.51763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.53734   -51.55590   -49.85061    -4.42670     0.07135    -0.25113
  in kB     -47.46335   -50.41513   -48.74757    -4.32875     0.06978    -0.24558
  external pressure =      -48.88 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
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.415E+01 0.100E+03   -.112E+03 0.532E+01 -.127E+03   0.175E+02 -.947E+01 0.268E+02   0.194E-03 0.108E-03 -.436E-04
   0.101E+03 0.312E+01 0.106E+03   -.121E+03 0.416E+01 -.133E+03   0.195E+02 -.727E+01 0.268E+02   -.772E-03 -.348E-03 0.619E-05
   0.105E+03 0.740E+01 0.902E+02   -.122E+03 0.230E+01 -.117E+03   0.170E+02 -.971E+01 0.263E+02   0.143E-03 0.637E-06 0.865E-03
   -.906E+02 0.163E+01 -.964E+02   0.107E+03 -.126E+02 0.123E+03   -.162E+02 0.110E+02 -.266E+02   0.427E-03 0.345E-03 0.390E-03
   -.108E+03 -.690E+01 -.111E+03   0.126E+03 -.185E+01 0.139E+03   -.175E+02 0.874E+01 -.282E+02   -.520E-03 0.113E-03 -.143E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.915E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.120E-03 0.237E-04 -.203E-03
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.663E+00 0.199E+02 0.267E+02   0.236E-03 0.181E-03 0.526E-04
   -.647E+02 0.855E+02 0.103E+03   0.680E+02 -.106E+03 -.129E+03   -.328E+01 0.210E+02 0.267E+02   0.823E-03 0.505E-04 0.376E-03
   -.674E+02 0.899E+02 0.818E+02   0.674E+02 -.111E+03 -.107E+03   -.991E-02 0.207E+02 0.248E+02   -.177E-03 -.353E-04 0.102E-02
   0.455E+02 -.771E+02 -.895E+02   -.439E+02 0.966E+02 0.116E+03   -.162E+01 -.196E+02 -.260E+02   0.258E-03 0.215E-03 0.295E-03
   0.700E+02 -.912E+02 -.110E+03   -.728E+02 0.112E+03 0.137E+03   0.282E+01 -.207E+02 -.273E+02   0.402E-04 -.466E-03 -.267E-03
   0.453E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.811E+00 -.198E+02 -.274E+02   0.142E-03 0.109E-03 -.276E-03
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.121E-03 0.212E-03 0.166E-04
   -.436E+02 -.899E+02 0.102E+03   0.610E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.269E+02   0.333E-03 0.534E-03 -.448E-03
   -.506E+02 -.925E+02 0.974E+02   0.681E+02 0.103E+03 -.123E+03   -.175E+02 -.105E+02 0.251E+02   -.880E-04 0.607E-03 0.840E-03
   0.431E+02 0.751E+02 -.102E+03   -.604E+02 -.834E+02 0.129E+03   0.174E+02 0.830E+01 -.269E+02   0.198E-03 0.495E-03 0.380E-03
   0.567E+02 0.846E+02 -.118E+03   -.727E+02 -.971E+02 0.143E+03   0.160E+02 0.125E+02 -.250E+02   0.640E-03 -.415E-03 -.146E-02
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.960E+01 -.274E+02   -.390E-04 -.169E-03 -.383E-03
   -.930E+02 -.369E+01 0.101E+03   0.111E+03 -.566E+01 -.128E+03   -.177E+02 0.935E+01 0.272E+02   0.110E-03 0.360E-03 0.805E-03
   -.898E+02 0.627E+01 0.969E+02   0.107E+03 -.161E+02 -.125E+03   -.176E+02 0.985E+01 0.280E+02   -.160E-02 -.859E-03 -.974E-03
   -.917E+02 -.161E+01 0.102E+03   0.109E+03 -.801E+01 -.128E+03   -.175E+02 0.963E+01 0.263E+02   0.137E-03 0.155E-03 0.135E-03
   0.874E+02 -.106E+01 -.101E+03   -.104E+03 0.117E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.166E-03 0.245E-03 0.490E-03
   0.851E+02 -.360E+01 -.925E+02   -.100E+03 0.152E+02 0.120E+03   0.150E+02 -.116E+02 -.272E+02   0.588E-04 0.206E-03 -.334E-03
   0.878E+02 0.902E+00 -.991E+02   -.105E+03 0.965E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   -.146E-03 0.305E-03 0.544E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.129E+03   0.550E+00 -.200E+02 0.273E+02   0.501E-03 0.825E-04 0.431E-03
   0.522E+02 -.739E+02 0.931E+02   -.523E+02 0.932E+02 -.121E+03   0.176E+00 -.193E+02 0.283E+02   0.144E-02 -.827E-03 -.110E-02
   0.468E+02 -.767E+02 0.105E+03   -.470E+02 0.963E+02 -.131E+03   0.147E+00 -.195E+02 0.266E+02   -.426E-04 -.680E-05 0.363E-04
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.127E+01 0.193E+02 -.271E+02   0.525E-04 0.228E-03 0.452E-03
   -.508E+02 0.762E+02 -.841E+02   0.487E+02 -.952E+02 0.110E+03   0.211E+01 0.189E+02 -.262E+02   -.315E-03 0.183E-03 -.333E-03
   -.456E+02 0.702E+02 -.992E+02   0.450E+02 -.895E+02 0.128E+03   0.618E+00 0.193E+02 -.284E+02   -.184E-03 0.171E-03 0.407E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.547E-04 0.278E-04 0.811E-03
   0.512E+02 0.576E+02 0.918E+02   -.686E+02 -.622E+02 -.121E+03   0.174E+02 0.468E+01 0.288E+02   0.997E-03 0.170E-02 -.154E-02
   0.427E+02 0.786E+02 0.106E+03   -.596E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.266E+02   0.290E-04 0.216E-03 -.540E-04
   -.429E+02 -.754E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.864E+01 -.271E+02   0.275E-04 0.139E-03 0.443E-03
   -.466E+02 -.623E+02 -.106E+03   0.632E+02 0.698E+02 0.133E+03   -.166E+02 -.752E+01 -.263E+02   0.378E-03 0.255E-02 -.684E-03
   -.404E+02 -.737E+02 -.983E+02   0.580E+02 0.816E+02 0.127E+03   -.176E+02 -.790E+01 -.283E+02   0.630E-04 -.655E-03 0.591E-03
   -.653E+02 -.238E+02 0.561E+00   0.911E+02 0.429E+02 -.485E+00   -.258E+02 -.191E+02 -.758E-01   0.550E-04 -.101E-03 0.197E-03
   -.671E+02 -.233E+02 0.257E+01   0.928E+02 0.435E+02 -.218E+01   -.256E+02 -.202E+02 -.390E+00   -.610E-04 0.749E-03 -.332E-03
   -.740E+02 -.197E+02 0.101E+02   0.100E+03 0.379E+02 -.106E+02   -.261E+02 -.182E+02 0.568E+00   0.553E-05 -.219E-03 0.628E-03
   0.668E+02 0.234E+02 0.239E+01   -.928E+02 -.421E+02 -.243E+01   0.260E+02 0.187E+02 0.396E-01   0.167E-03 0.213E-03 0.527E-03
   0.779E+02 0.174E+02 -.247E+01   -.102E+03 -.388E+02 0.217E+01   0.239E+02 0.214E+02 0.302E+00   -.414E-03 0.952E-04 -.556E-03
   0.616E+02 0.239E+02 -.636E+00   -.873E+02 -.430E+02 0.102E+01   0.257E+02 0.192E+02 -.379E+00   -.315E-04 -.866E-05 -.205E-03
   0.521E+02 -.411E+02 -.129E+01   -.816E+02 0.538E+02 0.142E+01   0.295E+02 -.127E+02 -.128E+00   0.282E-03 0.120E-03 0.281E-03
   0.533E+02 -.394E+02 0.245E+01   -.831E+02 0.520E+02 -.277E+01   0.298E+02 -.126E+02 0.323E+00   0.397E-03 0.802E-03 -.851E-03
   0.516E+02 -.415E+02 0.137E+00   -.807E+02 0.552E+02 0.686E+00   0.291E+02 -.136E+02 -.823E+00   0.119E-03 0.404E-03 0.909E-03
   -.512E+02 0.445E+02 0.115E+01   0.804E+02 -.573E+02 -.168E+01   -.292E+02 0.128E+02 0.532E+00   0.251E-03 0.603E-04 0.703E-03
   -.562E+02 0.229E+02 -.774E+01   0.866E+02 -.347E+02 0.768E+01   -.303E+02 0.118E+02 0.561E-01   0.890E-03 0.446E-03 -.690E-03
   -.517E+02 0.438E+02 0.144E+01   0.812E+02 -.565E+02 -.134E+01   -.295E+02 0.127E+02 -.989E-01   0.192E-03 0.690E-04 -.360E-03
   0.107E+02 0.666E+02 -.145E-01   -.697E+01 -.985E+02 0.117E+00   -.378E+01 0.319E+02 -.103E+00   0.186E-03 0.524E-03 0.133E-03
   -.501E+01 0.665E+02 -.552E+01   0.103E+02 -.988E+02 0.648E+01   -.528E+01 0.323E+02 -.959E+00   0.152E-04 0.578E-04 -.470E-03
   0.177E+02 0.700E+02 -.383E+01   -.145E+02 -.102E+03 0.481E+01   -.320E+01 0.317E+02 -.986E+00   -.148E-03 0.192E-03 0.819E-03
   -.941E+01 -.682E+02 -.154E+01   0.576E+01 0.100E+03 0.163E+01   0.364E+01 -.319E+02 -.850E-01   0.256E-03 0.614E-03 0.666E-03
   0.131E+02 -.570E+02 -.326E+01   -.200E+02 0.883E+02 0.293E+01   0.690E+01 -.313E+02 0.331E+00   -.383E-03 0.982E-04 -.366E-03
   -.955E+01 -.669E+02 0.324E+01   0.569E+01 0.988E+02 -.327E+01   0.386E+01 -.319E+02 0.270E-01   0.235E-04 0.219E-03 -.248E-03
   -.858E+02 0.131E+02 0.213E+01   0.114E+03 0.171E+01 -.279E+01   -.285E+02 -.148E+02 0.660E+00   0.990E-04 0.191E-03 0.987E-04
   -.788E+02 0.754E+01 0.184E+02   0.106E+03 0.811E+01 -.216E+02   -.276E+02 -.156E+02 0.314E+01   -.301E-04 0.364E-03 -.735E-03
   -.874E+02 0.129E+02 -.365E+01   0.116E+03 0.197E+01 0.377E+01   -.289E+02 -.148E+02 -.117E+00   -.235E-04 0.957E-04 0.482E-03
   0.841E+02 -.136E+02 0.271E+01   -.113E+03 -.128E+01 -.345E+01   0.285E+02 0.149E+02 0.740E+00   0.310E-03 0.412E-03 0.892E-03
   0.700E+02 0.718E+01 0.152E+01   -.967E+02 -.238E+02 -.191E+01   0.267E+02 0.166E+02 0.399E+00   -.634E-03 -.116E-04 0.810E-03
   0.854E+02 -.127E+02 0.669E+01   -.114E+03 -.216E+01 -.747E+01   0.283E+02 0.149E+02 0.781E+00   0.609E-04 0.105E-03 -.317E-03
   0.320E+02 -.810E+02 0.410E+01   -.590E+02 0.983E+02 -.499E+01   0.270E+02 -.172E+02 0.893E+00   0.243E-03 0.356E-04 0.706E-04
   0.412E+02 -.745E+02 0.868E+01   -.689E+02 0.911E+02 -.111E+02   0.277E+02 -.166E+02 0.242E+01   -.694E-04 0.325E-03 -.734E-03
   0.320E+02 -.848E+02 0.507E+01   -.593E+02 0.102E+03 -.588E+01   0.273E+02 -.177E+02 0.804E+00   0.141E-03 0.333E-04 0.277E-03
   -.351E+02 0.832E+02 0.204E+01   0.623E+02 -.101E+03 -.257E+01   -.272E+02 0.176E+02 0.529E+00   0.249E-03 -.139E-04 0.640E-03
   -.563E+02 0.567E+02 -.187E+02   0.846E+02 -.705E+02 0.204E+02   -.282E+02 0.138E+02 -.172E+01   0.939E-04 -.212E-03 0.728E-03
   -.316E+02 0.806E+02 0.265E+01   0.586E+02 -.978E+02 -.279E+01   -.270E+02 0.173E+02 0.139E+00   0.687E-04 0.402E-04 -.246E-03
   0.556E+02 0.674E+02 0.223E+01   -.570E+02 -.995E+02 -.305E+01   0.141E+01 0.321E+02 0.819E+00   -.233E-04 0.314E-03 0.152E-03
   0.575E+02 0.681E+02 0.105E+02   -.594E+02 -.100E+03 -.119E+02   0.193E+01 0.319E+02 0.134E+01   0.407E-03 0.109E-02 -.133E-03
   0.628E+02 0.684E+02 0.965E+01   -.650E+02 -.100E+03 -.111E+02   0.218E+01 0.321E+02 0.143E+01   -.195E-03 0.317E-03 -.107E-03
   -.547E+02 -.670E+02 0.433E+01   0.561E+02 0.990E+02 -.550E+01   -.146E+01 -.320E+02 0.117E+01   0.175E-03 0.280E-03 0.669E-03
   -.451E+02 -.631E+02 -.308E+02   0.458E+02 0.947E+02 0.371E+02   -.784E+00 -.316E+02 -.631E+01   0.128E-03 -.750E-05 0.670E-03
   -.532E+02 -.673E+02 0.118E+01   0.546E+02 0.993E+02 -.110E+01   -.136E+01 -.320E+02 -.816E-01   -.523E-04 0.121E-03 -.175E-03
   -.109E+00 0.170E+00 0.301E+02   0.812E-01 -.427E-01 -.631E+02   0.284E-01 -.127E+00 0.329E+02   0.284E-04 0.173E-03 0.451E-03
   -.196E+02 -.417E+02 0.308E+02   0.310E+02 0.676E+02 -.469E+02   -.114E+02 -.259E+02 0.160E+02   -.199E-02 -.374E-02 0.490E-02
   -.794E-01 0.178E+01 0.496E+02   -.368E+00 -.224E+01 -.821E+02   0.447E+00 0.464E+00 0.325E+02   -.999E-04 -.767E-04 0.118E-02
   0.325E-01 -.235E+01 0.228E+02   0.325E+00 0.335E+01 -.557E+02   -.357E+00 -.995E+00 0.329E+02   0.989E-04 0.187E-03 -.412E-03
   0.319E+02 0.714E+02 -.511E+02   -.436E+02 -.100E+03 0.663E+02   0.117E+02 0.289E+02 -.152E+02   -.166E-02 -.342E-02 -.504E-02
   0.155E-01 0.276E+00 0.300E+02   -.265E+00 -.533E+00 -.628E+02   0.250E+00 0.257E+00 0.328E+02   -.236E-04 0.404E-04 -.273E-03
   0.106E+03 0.453E+02 0.253E+01   -.105E+03 -.462E+02 -.254E+01   -.194E+01 0.816E+00 0.118E-01   -.107E-03 0.839E-04 0.895E-04
   0.113E+03 0.602E+02 0.138E+02   -.111E+03 -.596E+02 -.140E+02   -.267E+01 -.627E+00 0.214E+00   -.655E-05 0.835E-03 -.636E-03
   0.115E+03 0.351E+02 0.425E+02   -.113E+03 -.364E+02 -.409E+02   -.190E+01 0.130E+01 -.159E+01   0.604E-04 0.108E-03 0.169E-02
   -.105E+03 -.443E+02 -.312E+01   0.103E+03 0.451E+02 0.275E+01   0.189E+01 -.843E+00 0.366E+00   -.863E-04 0.261E-04 0.108E-02
   -.124E+03 -.619E+02 -.772E+01   0.121E+03 0.610E+02 0.871E+01   0.312E+01 0.834E+00 -.990E+00   0.169E-03 0.129E-03 -.125E-02
   -.107E+03 -.483E+02 0.108E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.442E+00   -.672E-04 0.710E-05 -.555E-03
   -.965E+02 0.704E+02 0.285E+01   0.962E+02 -.683E+02 -.286E+01   0.330E+00 -.210E+01 0.131E-01   -.610E-04 0.167E-04 0.107E-03
   -.100E+03 0.623E+02 0.462E+01   0.994E+02 -.603E+02 -.535E+01   0.102E+01 -.199E+01 0.738E+00   -.608E-03 -.564E-03 -.523E-03
   -.102E+03 0.715E+02 0.270E+02   0.102E+03 -.695E+02 -.261E+02   0.186E-01 -.201E+01 -.955E+00   -.187E-03 -.346E-04 0.114E-02
   0.933E+02 -.755E+02 -.331E+01   -.930E+02 0.734E+02 0.289E+01   -.267E+00 0.215E+01 0.423E+00   -.165E-03 0.156E-03 0.772E-03
   0.109E+03 -.463E+02 -.173E+02   -.107E+03 0.443E+02 0.174E+02   -.218E+01 0.202E+01 -.958E-01   0.569E-03 -.389E-03 -.919E-03
   0.928E+02 -.689E+02 0.115E+02   -.924E+02 0.669E+02 -.110E+02   -.346E+00 0.207E+01 -.427E+00   -.248E-04 -.827E-05 -.593E-03
   -.103E+02 -.118E+03 0.367E+01   0.870E+01 0.116E+03 -.366E+01   0.160E+01 0.132E+01 -.210E-02   -.135E-05 0.431E-04 0.124E-03
   0.181E+02 -.116E+03 -.271E+01   -.185E+02 0.114E+03 0.190E+01   0.399E+00 0.214E+01 0.814E+00   0.269E-03 -.562E-03 -.391E-03
   -.142E+02 -.124E+03 0.293E+02   0.124E+02 0.123E+03 -.286E+02   0.183E+01 0.120E+01 -.754E+00   -.530E-05 -.172E-03 0.117E-02
   0.106E+02 0.118E+03 -.634E+01   -.894E+01 -.116E+03 0.587E+01   -.167E+01 -.138E+01 0.467E+00   0.636E-05 0.292E-04 0.599E-03
   -.541E+02 0.105E+03 -.104E+02   0.532E+02 -.103E+03 0.108E+02   0.972E+00 -.258E+01 -.463E+00   -.637E-03 0.946E-04 -.865E-03
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.482E+00   0.498E-04 0.328E-04 -.598E-03
   -.756E+01 0.348E+01 -.561E+02   0.765E+01 -.349E+01 0.558E+02   -.930E-01 0.172E-01 0.307E+00   0.311E-03 -.222E-03 0.331E-03
   0.214E+01 0.196E+02 -.455E+02   -.185E+01 -.196E+02 0.459E+02   -.281E+00 -.131E-01 -.454E+00   -.167E-03 0.298E-03 0.593E-03
   0.143E+00 0.286E+01 -.491E+02   -.967E-01 -.280E+01 0.494E+02   -.455E-01 -.595E-01 -.291E+00   0.598E-04 -.523E-04 -.550E-03
   0.116E+02 0.627E+01 0.443E+02   -.115E+02 -.604E+01 -.449E+02   -.145E+00 -.226E+00 0.600E+00   0.106E-03 0.162E-03 -.419E-03
   0.935E+01 -.135E+02 0.529E+02   -.960E+01 0.134E+02 -.522E+02   0.253E+00 0.710E-01 -.728E+00   -.490E-04 -.225E-04 0.328E-03
   0.105E+01 -.454E+00 0.546E+02   -.101E+01 0.433E+00 -.547E+02   -.423E-01 0.220E-01 0.121E-01   0.490E-04 -.731E-04 -.562E-03
   0.336E+01 -.416E+00 -.623E+02   -.328E+01 0.383E+00 0.619E+02   -.805E-01 0.335E-01 0.320E+00   0.704E-04 -.217E-03 0.854E-03
   0.701E+01 -.187E+02 -.562E+02   -.746E+01 0.185E+02 0.559E+02   0.456E+00 0.189E+00 0.290E+00   0.183E-03 0.221E-04 -.408E-03
   0.201E+01 0.413E+01 -.313E+02   -.190E+01 -.401E+01 0.323E+02   -.109E+00 -.125E+00 -.106E+01   0.247E-04 0.768E-04 0.156E-03
   -.583E+01 0.219E+01 0.437E+02   0.576E+01 -.218E+01 -.442E+02   0.691E-01 -.632E-02 0.553E+00   0.113E-03 -.210E-03 0.757E-03
   -.131E+02 -.971E+01 0.256E+02   0.129E+02 0.915E+01 -.267E+02   0.228E+00 0.564E+00 0.113E+01   0.130E-04 0.138E-03 -.653E-03
   0.325E+01 0.337E+01 0.730E+02   -.313E+01 -.330E+01 -.724E+02   -.120E+00 -.709E-01 -.666E+00   0.880E-04 -.885E-04 0.824E-04
   0.102E+02 0.412E+02 0.965E+00   -.112E+02 -.405E+02 -.860E+00   0.996E+00 -.741E+00 -.101E+00   0.137E-03 0.112E-03 0.825E-04
   0.692E+01 0.358E+02 0.646E+01   -.811E+01 -.354E+02 -.635E+01   0.118E+01 -.428E+00 -.118E+00   -.231E-03 0.567E-04 -.289E-03
   0.113E+02 0.428E+02 -.148E+01   -.123E+02 -.418E+02 0.197E+01   0.103E+01 -.948E+00 -.488E+00   -.322E-04 0.118E-04 0.530E-03
   -.853E+01 -.417E+02 0.185E+01   0.957E+01 0.409E+02 -.193E+01   -.105E+01 0.827E+00 0.868E-01   0.300E-03 0.391E-03 0.614E-03
   -.142E+02 -.317E+02 -.211E+01   0.159E+02 0.306E+02 0.208E+01   -.175E+01 0.103E+01 0.225E-01   -.908E-03 -.156E-03 -.711E-04
   -.860E+01 -.416E+02 0.326E+01   0.966E+01 0.408E+02 -.296E+01   -.107E+01 0.764E+00 -.298E+00   0.311E-04 0.284E-04 -.193E-03
   -.412E+02 -.131E+02 0.156E+01   0.410E+02 0.118E+02 -.146E+01   0.149E+00 0.130E+01 -.975E-01   0.190E-03 0.950E-04 0.150E-03
   -.439E+02 -.685E+01 0.620E+01   0.439E+02 0.595E+01 -.634E+01   0.313E-01 0.917E+00 0.151E+00   0.289E-03 0.335E-03 -.133E-03
   -.462E+02 -.176E+02 0.587E+00   0.456E+02 0.161E+02 0.533E-01   0.550E+00 0.147E+01 -.637E+00   0.489E-04 0.413E-04 0.464E-03
   0.424E+02 0.142E+02 0.379E+01   -.420E+02 -.130E+02 -.397E+01   -.338E+00 -.127E+01 0.184E+00   0.313E-03 0.148E-03 0.390E-03
   0.463E+02 0.132E+00 -.688E+01   -.463E+02 0.188E+01 0.665E+01   0.293E-01 -.201E+01 0.214E+00   0.466E-03 -.315E-03 -.231E-03
   0.402E+02 0.121E+02 0.294E+01   -.401E+02 -.108E+02 -.265E+01   -.128E+00 -.128E+01 -.288E+00   0.682E-04 0.530E-04 -.199E-03
   0.316E+02 -.285E+02 0.286E+00   -.305E+02 0.290E+02 -.179E+00   -.113E+01 -.508E+00 -.103E+00   -.229E-04 0.194E-03 0.158E-03
   0.251E+02 -.238E+02 -.442E+00   -.246E+02 0.245E+02 -.399E+00   -.537E+00 -.722E+00 0.840E+00   0.380E-03 0.132E-02 -.318E-03
   0.326E+02 -.281E+02 0.406E+01   -.315E+02 0.285E+02 -.344E+01   -.112E+01 -.401E+00 -.621E+00   -.123E-03 0.183E-03 0.483E-03
   -.309E+02 0.278E+02 -.185E+00   0.297E+02 -.284E+02 0.395E-01   0.123E+01 0.555E+00 0.144E+00   0.714E-04 0.189E-03 0.623E-03
   -.172E+02 0.178E+02 -.163E+02   0.169E+02 -.181E+02 0.146E+02   0.258E+00 0.209E+00 0.173E+01   0.891E-03 0.693E-03 -.131E-02
   -.306E+02 0.295E+02 0.300E+01   0.294E+02 -.301E+02 -.260E+01   0.115E+01 0.524E+00 -.391E+00   -.471E-04 0.535E-04 -.278E-03
   0.809E+00 0.961E+00 -.778E+02   -.893E+00 -.118E+01 0.856E+02   0.856E-01 0.222E+00 -.783E+01   -.909E-05 -.185E-04 -.802E-04
   -.118E+02 -.200E+02 -.341E+02   0.139E+02 0.250E+02 0.375E+02   -.205E+01 -.501E+01 -.336E+01   -.140E-03 -.402E-03 -.408E-03
   -.314E+00 -.347E+00 -.755E+02   0.363E+00 0.404E+00 0.834E+02   -.488E-01 -.559E-01 -.785E+01   -.334E-05 0.478E-05 -.751E-04
   -.207E-02 0.347E+00 -.750E+02   0.288E-02 -.377E+00 0.829E+02   -.150E-03 0.305E-01 -.786E+01   -.645E-05 0.109E-04 0.984E-04
   -.150E+01 -.661E+01 0.528E+02   0.170E+01 0.732E+01 -.596E+02   -.201E+00 -.725E+00 0.679E+01   -.150E-03 -.361E-03 0.336E-03
   -.716E+00 -.346E+00 -.713E+02   0.799E+00 0.418E+00 0.792E+02   -.827E-01 -.714E-01 -.787E+01   -.656E-05 -.284E-05 0.576E-04
   0.199E+02 0.417E+02 -.343E+02   -.226E+02 -.479E+02 0.379E+02   0.270E+01 0.622E+01 -.364E+01   -.221E-03 -.504E-03 0.383E-03
 -----------------------------------------------------------------------------------------------
   -.456E+00 -.149E+01 -.982E+02   -.441E-12 0.924E-13 -.142E-13   0.454E+00 0.148E+01 0.982E+02   0.368E-02 0.856E-02 0.752E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84531      0.68138      0.43280        -0.000317      0.001313     -0.001522
      2.72215      0.59538      7.40771        -0.004598      0.001344     -0.000535
      2.89571      0.69407     14.24558        -0.001911     -0.000022     -0.000004
      1.87146      7.54158      6.39432         0.001451      0.003430     -0.000596
      1.99873      7.58246     13.29104         0.001031      0.001397      0.001301
      1.87016      7.54889     20.22040        -0.000779      0.000919      0.000054
      7.54869      2.10892      0.43745         0.001037     -0.000341     -0.000411
      7.62140      2.08338      7.38237         0.004312     -0.002390      0.000607
      7.48892      2.11204     14.26750         0.000842     -0.003187     -0.000767
     -2.65713      6.11953      6.36983         0.000516     -0.000361     -0.002426
     -2.84980      6.21926     13.26219        -0.002247      0.002099      0.002341
     -2.70359      6.13099     20.21402         0.000061      0.000322     -0.000181
      3.94375      5.47124      0.44067         0.001544      0.002092     -0.001835
      3.97216      5.55243      7.38378         0.004320      0.001349     -0.004416
      3.95492      5.47076     14.28580        -0.000667      0.002901      0.001856
      0.82536      2.87596      6.41736         0.000854      0.001667      0.000930
      0.77700      2.43626     13.07858         0.003228     -0.004103     -0.009189
      0.82376      2.83886     20.20085         0.001587     -0.000237     -0.002564
      1.94179      7.59469      3.89521         0.001506      0.001857     -0.000848
      1.98688      7.56030     10.79826        -0.014315     -0.002924      0.004711
      1.94600      7.58639     17.72193         0.000829      0.001115      0.000902
      2.90528      0.72336      2.93460         0.001741      0.000778     -0.001437
      2.96491      0.74871      9.88774        -0.002660      0.001875      0.003299
      2.87818      0.72367     16.75106         0.000545      0.001305     -0.000325
     -2.74553      6.14514      3.87395         0.001680      0.001495     -0.002532
     -2.74404      6.13339     10.77829         0.008018     -0.008288      0.005965
     -2.75041      6.13878     17.71160        -0.000310     -0.000320      0.000579
      7.46724      2.14947      2.93774         0.000031      0.000473      0.001182
      7.36731      2.22508      9.85895         0.000566     -0.001697      0.003736
      7.47967      2.18140     16.76517        -0.002033      0.000891      0.000716
      0.82736      2.76792      3.91142         0.001071      0.000875      0.001583
      0.85907      3.00117     10.66089         0.001327      0.002533     -0.004768
      0.82631      2.82785     17.69542         0.000093      0.000405     -0.001370
      3.95363      5.38388      2.94173         0.000919      0.000629      0.000003
      3.94352      5.44173      9.88536         0.001840      0.005199      0.001753
      3.94150      5.32374     16.78189         0.000372     -0.002993      0.001132
     -0.84070      4.01999      1.68508         0.000687      0.000761      0.000532
     -0.89378      4.07482      8.60232        -0.004550     -0.003027      0.001790
     -0.82174      4.00417     15.45079         0.000936     -0.001121      0.000721
      5.62072      4.25788      5.13531        -0.000630     -0.000593     -0.000678
      5.69157      4.17915     12.04754        -0.001079     -0.000720     -0.000964
      5.62543      4.24243     18.97083        -0.001752     -0.001088      0.000768
      1.70958      5.51971      1.69190         0.001036      0.001264      0.000705
      1.72020      5.56095      8.60504         0.002173      0.001442     -0.001540
      1.71242      5.54985     15.52082         0.000411      0.001953      0.001721
      3.05952      2.72394      5.15566         0.001509      0.000371      0.000464
      3.06789      2.69471     11.99389         0.006446     -0.001192     -0.001579
      3.06370      2.74425     18.94871         0.001581      0.000190     -0.000386
     -0.85782      6.99126      1.68241         0.001040      0.000775      0.000081
     -0.84856      6.98275      8.63746        -0.001046      0.010108     -0.000779
     -0.86731      6.99444     15.51769        -0.001328     -0.000257      0.001340
      5.65083      1.28632      5.15061         0.000830      0.004476      0.001108
      5.65691      1.25463     12.03748        -0.002094      0.003124      0.000098
      5.63952      1.28034     18.95609        -0.000270      0.002250      0.000535
      5.02846      1.03055      1.64336         0.001865      0.002186     -0.000017
      4.99071      1.03931      8.46741        -0.000564      0.003822     -0.001410
      5.03923      1.02989     15.50220        -0.001006     -0.000130     -0.000878
     -0.24881      7.24944      5.10157         0.003918      0.003835      0.001384
     -0.15583      7.19121     12.05436        -0.006876      0.000140      0.007198
     -0.24671      7.23967     18.91400         0.000853      0.001371     -0.000053
      6.15060      3.83358      1.63396         0.000978      0.000512     -0.000334
      6.12127      3.84212      8.44890         0.002678     -0.002935      0.000109
      6.15327      3.86764     15.45824         0.000720      0.000222     -0.002122
     -1.36656      4.41256      5.08807         0.000395      0.000407      0.000189
     -1.34946      4.53197     12.12586         0.002557     -0.004335      0.006607
     -1.36882      4.43204     18.94129        -0.000928      0.000677      0.000790
      3.15250      3.39943      1.64136         0.000595      0.000626      0.000020
      3.16463      3.44669      8.54464         0.001598      0.008647      0.001835
      3.09989      3.39348     15.41376        -0.000922      0.000796     -0.002751
      1.62365      4.85112      5.10171         0.001196     -0.000524     -0.000386
      1.60507      4.75226     12.28097        -0.001060     -0.002299      0.003719
      1.61523      4.86273     18.94486         0.000248     -0.001235      0.000327
      4.77713      8.26719      1.91404         0.000353      0.000797     -0.001233
      4.72575      8.20750      9.12377        -0.002903     -0.007384      0.002403
      4.76620      8.26515     15.85843        -0.000570     -0.000261     -0.003231
      4.77923      8.25656      5.36521         0.001090      0.000932      0.002480
      0.07127      0.22428     11.83948        -0.008539     -0.014263     -0.002322
      4.77657      8.26456     19.16351         0.000013      0.000173      0.000418
      1.19358      2.06616      1.66273         0.000424      0.000789      0.000435
      1.18365      2.03845      8.56361         0.000058      0.003020     -0.000907
      1.16959      2.02075     15.51640        -0.000580     -0.000233     -0.001699
      3.57633      6.19574      5.10162         0.000465      0.001255     -0.000285
      3.55934      6.12940     12.12369        -0.001451      0.002001     -0.000943
      3.57393      6.19064     18.96685         0.000015      0.000283      0.000111
      2.38555      8.26972      1.66294         0.000550      0.000753      0.000396
      7.09949      0.02567      8.53930        -0.003369     -0.000419      0.002869
      7.18711      0.01029     15.54588        -0.000174     -0.000322      0.000380
     -2.38705      8.26720      5.09162         0.001202      0.000681     -0.000009
     -2.17292      8.24444     12.05026        -0.004520     -0.000836      0.000460
     -2.37751      8.26908     18.95980         0.000284      0.000480      0.000095
      5.96941      6.19603      1.65774         0.000630      0.000850      0.000516
     -3.44289      6.18406      8.51344         0.007785     -0.001849      0.001333
      5.94205      6.22406     15.53689        -0.000131      0.000405     -0.000110
      8.35701      2.05294      5.09661         0.000648      0.001044      0.000397
      7.98127      2.26818     12.04913         0.002271     -0.003994      0.001963
      8.35371      2.07069     18.96239         0.000076      0.000342      0.000246
      0.01445      5.51561      6.83620         0.000976      0.000728      0.000974
      0.00876      5.58066     13.85511        -0.000408     -0.001007      0.001839
      0.00254      5.52177     20.69447         0.000497      0.000929      0.000505
      4.75605      2.78780      6.78608        -0.000637      0.003520      0.000669
      4.74230      2.73405     13.78654        -0.000270      0.000201     -0.000832
      4.77191      2.74956     20.66565         0.000016      0.000656      0.000478
      4.77986      2.75414      3.38189         0.000699      0.000963     -0.000031
      4.75710      2.74649     10.25486         0.000512      0.000302     -0.000051
      4.77478      2.78327     17.25618         0.000140      0.000574     -0.000765
     -0.00335      5.51500      3.37035         0.000338      0.001494      0.001011
      0.04987      5.44571     10.30629         0.000098      0.002836      0.001487
     -0.00294      5.49276     17.24423        -0.000331     -0.000111      0.001061
      3.67583      0.24907      1.67254        -0.001054      0.001106      0.004513
      3.65757      0.23465      8.59309         0.001621     -0.012161     -0.000912
      3.68375      0.25587     15.51663        -0.000839      0.001603      0.003309
      1.10651      8.02574      5.12957        -0.002164     -0.002237      0.005284
      1.17962      8.00265     12.04439         0.002345     -0.004196     -0.009103
      1.10579      8.02175     18.95603        -0.000131     -0.001938      0.001556
      7.50201      3.04996      1.67262         0.000472      0.002734      0.001231
      7.47806      3.07817      8.56194         0.005775      0.010839      0.000784
      7.49132      3.06763     15.49811        -0.000249      0.001259      0.003232
     -2.70824      5.20956      5.10999         0.004554      0.002269      0.004259
     -2.73922      5.25657     12.05358         0.000714      0.002047     -0.011754
     -2.72089      5.21519     18.96282         0.003525      0.002276      0.000968
      3.15503      4.96153      1.67827        -0.001209      0.000959      0.003636
      3.16844      5.01026      8.59388        -0.005154     -0.009159     -0.001599
      3.14117      4.95188     15.50910        -0.000099      0.000745     -0.001235
      1.61438      3.28892      5.14212        -0.000734      0.003696     -0.000451
      1.61029      3.21909     11.99721        -0.008768      0.000440      0.004236
      1.61673      3.29971     18.95097        -0.001974      0.001874      0.003049
      4.76863      8.22882      6.34268         0.000997      0.000085     -0.005273
      0.40285      1.05217     12.34183        -0.002935     -0.008370     -0.013440
     -4.76919      8.27170     20.14231         0.000298      0.000593     -0.000001
      4.77728      8.26333      2.89224         0.000639      0.000880      0.003170
      0.11265      0.35848     10.83230        -0.007823     -0.017278     -0.019791
     -4.77519      8.27452     16.83785         0.000351      0.000866      0.006154
      4.38152      7.40963      9.58516        -0.005041     -0.016162     -0.007017
 -----------------------------------------------------------------------------------
    total drift:                                0.001609     -0.001117     -0.005947


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70221142 eV

  energy  without entropy=     -941.70221142  energy(sigma->0) =     -941.70221142
 
 d Force = 0.1048342E-02[ 0.950E-03, 0.115E-02]  d Energy = 0.1057575E-02-0.923E-05
 d Force = 0.6785581E-01[ 0.661E-01, 0.696E-01]  d Ewald  = 0.6786615E-01-0.103E-04


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.53734     -4.42670     -0.25113
     -4.42670    -51.55590      0.07135
     -0.25113      0.07135    -49.85061
  FORCES: max atom, RMS     0.027412    0.005796
  FORCE total and by dimension    0.066841    0.019791
  Stress total and by dimension   86.823357   51.555904
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.216E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.6553
 eigenvalue spectrum of G is  7.8944  6.9979  6.9979  0.7308


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


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

 real space projection operators:
  total allocation   :      61458.86 KBytes
  max/ min on nodes  :       5759.39       4792.41

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   11.48: real time   11.54


----------------------------------------- Iteration   28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.55: real time    1.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.66

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1687550E-01  (-0.1034377E+01)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8854770 magnetization 

 Broyden mixing:
  rms(total) = 0.61896E-01    rms(broyden)= 0.61475E-01
  rms(prec ) = 0.63271E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.24115389
  -Hartree energ DENC   =    -17320.41215383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93914114
  PAW double counting   =    101779.67857284  -101776.22866962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.48947283
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68533571 eV

  energy without entropy =     -941.68533571  energy(sigma->0) =     -941.68533571


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




----------------------------------------- Iteration   28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2174429E-01  (-0.2435222E-01)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8855662 magnetization 

 Broyden mixing:
  rms(total) = 0.32561E-01    rms(broyden)= 0.32452E-01
  rms(prec ) = 0.33970E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9529
  0.9529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.24115389
  -Hartree energ DENC   =    -17320.23274531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.92824720
  PAW double counting   =    101783.16613465  -101779.73010986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66585326
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70707999 eV

  energy without entropy =     -941.70707999  energy(sigma->0) =     -941.70707999


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




----------------------------------------- Iteration   28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  5055
 total energy-change (2. order) : 0.1810918E-02  (-0.7061313E-03)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8850612 magnetization 

 Broyden mixing:
  rms(total) = 0.20494E-01    rms(broyden)= 0.20480E-01
  rms(prec ) = 0.21430E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6465
  1.0304  2.2626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.24115389
  -Hartree energ DENC   =    -17320.27592111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93282313
  PAW double counting   =    101780.64409540  -101777.21384658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61966650
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70526907 eV

  energy without entropy =     -941.70526907  energy(sigma->0) =     -941.70526907


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




----------------------------------------- Iteration   28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4291
 total energy-change (2. order) : 0.3388280E-03  (-0.5518842E-03)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8844247 magnetization 

 Broyden mixing:
  rms(total) = 0.62715E-02    rms(broyden)= 0.62622E-02
  rms(prec ) = 0.66668E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3923
  2.2585  0.9592  0.9592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.24115389
  -Hartree energ DENC   =    -17320.31832806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93875876
  PAW double counting   =    101775.92312619  -101772.49642833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.57930538
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70493025 eV

  energy without entropy =     -941.70493025  energy(sigma->0) =     -941.70493025


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




----------------------------------------- Iteration   28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.13: real time    1.14
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.55

 eigenvalue-minimisations  :  6486
 total energy-change (2. order) : 0.1479599E-03  (-0.3103961E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8842422 magnetization 

 Broyden mixing:
  rms(total) = 0.27029E-02    rms(broyden)= 0.27019E-02
  rms(prec ) = 0.28737E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4005
  2.3122  1.1936  1.1936  0.9025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.24115389
  -Hartree energ DENC   =    -17320.28944832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93693150
  PAW double counting   =    101775.78133248  -101772.35229812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.60854641
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70478229 eV

  energy without entropy =     -941.70478229  energy(sigma->0) =     -941.70478229


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




----------------------------------------- Iteration   28(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.17: real time    1.17
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.59

 eigenvalue-minimisations  :  6631
 total energy-change (2. order) : 0.4885660E-06  (-0.1741095E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841379 magnetization 

 Broyden mixing:
  rms(total) = 0.12918E-02    rms(broyden)= 0.12901E-02
  rms(prec ) = 0.13848E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4570
  2.4911  1.0307  1.0307  1.3662  1.3662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.24115389
  -Hartree energ DENC   =    -17320.27942736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93636579
  PAW double counting   =    101775.52339450  -101772.09006884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62229247
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70478180 eV

  energy without entropy =     -941.70478180  energy(sigma->0) =     -941.70478180


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




----------------------------------------- Iteration   28(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  6280
 total energy-change (2. order) :-0.3212641E-05  (-0.7770591E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8840591 magnetization 

 Broyden mixing:
  rms(total) = 0.11647E-02    rms(broyden)= 0.11642E-02
  rms(prec ) = 0.12489E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4370
  2.5936  2.0490  0.9757  0.9757  1.0139  1.0139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.24115389
  -Hartree energ DENC   =    -17320.28728683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93707114
  PAW double counting   =    101775.46926421  -101772.03373146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61734866
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70478501 eV

  energy without entropy =     -941.70478501  energy(sigma->0) =     -941.70478501


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




----------------------------------------- Iteration   28(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.06: real time    1.06
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  6014
 total energy-change (2. order) : 0.1701745E-05  (-0.2909639E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8839687 magnetization 

 Broyden mixing:
  rms(total) = 0.16980E-03    rms(broyden)= 0.16878E-03
  rms(prec ) = 0.19065E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4096
  2.6004  1.8808  1.0126  1.0126  1.2329  1.2329  0.8949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.24115389
  -Hartree energ DENC   =    -17320.28607458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93702830
  PAW double counting   =    101775.47062718  -101772.03253252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62107827
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70478331 eV

  energy without entropy =     -941.70478331  energy(sigma->0) =     -941.70478331


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




----------------------------------------- Iteration   28(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.62: real time    0.61
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.97: real time    0.98

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1814478E-06  (-0.3364700E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8839687 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.24115389
  -Hartree energ DENC   =    -17320.28501503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93699281
  PAW double counting   =    101775.47461187  -101772.03592604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62269369
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70478349 eV

  energy without entropy =     -941.70478349  energy(sigma->0) =     -941.70478349


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




 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 -71.2509       2 -71.6449       3 -71.5753       4 -71.3797       5 -71.7953
       6 -71.2400       7 -71.2391       8 -71.6300       9 -71.6079      10 -71.4205
      11 -71.7431      12 -71.2552      13 -71.2533      14 -71.5290      15 -71.5858
      16 -71.3846      17 -72.0676      18 -71.2384      19 -71.3388      20 -71.8001
      21 -71.3038      22 -71.2391      23 -71.6558      24 -71.4467      25 -71.3527
      26 -71.7167      27 -71.3139      28 -71.2289      29 -71.7166      30 -71.4300
      31 -71.3398      32 -71.7458      33 -71.3157      34 -71.2412      35 -71.7356
      36 -71.4475      37 -71.4667      38 -71.8215      39 -71.7802      40 -71.6182
      41 -72.0365      42 -71.5165      43 -71.4725      44 -71.7576      45 -71.7405
      46 -71.6253      47 -71.9614      48 -71.5125      49 -71.4709      50 -71.8267
      51 -71.7696      52 -71.5944      53 -72.1121      54 -71.4999      55 -71.4479
      56 -71.8794      57 -71.7072      58 -71.5683      59 -72.1224      60 -71.4850
      61 -71.4427      62 -71.8342      63 -71.6962      64 -71.5652      65 -72.0433
      66 -71.4959      67 -71.4535      68 -71.7836      69 -71.7321      70 -71.5815
      71 -72.0370      72 -71.4900      73 -70.9237      74 -71.5025      75 -71.0856
      76 -71.0919      77 -73.3769      78 -70.9723      79 -44.3513      80 -44.9546
      81 -44.6939      82 -44.4543      83 -45.2526      84 -44.3759      85 -44.3194
      86 -44.7537      87 -44.5204      88 -44.4685      89 -44.9430      90 -44.3788
      91 -44.3213      92 -44.8379      93 -44.5324      94 -44.4548      95 -45.0726
      96 -44.3673      97 -44.8689      98 -44.8902      99 -44.6448     100 -44.7230
     101 -45.0289     102 -44.5668     103 -44.7163     104 -45.0875     105 -44.8089
     106 -44.6222     107 -45.0474     108 -44.7234     109 -86.2865     110 -86.6807
     111 -86.5506     112 -86.4039     113 -86.8763     114 -86.3187     115 -86.2816
     116 -86.6749     117 -86.5603     118 -86.4225     119 -86.8097     120 -86.3298
     121 -86.2900     122 -86.6457     123 -86.5594     124 -86.4208     125 -86.8934
     126 -86.3264     127 -35.8512     128 -36.6877     129 -35.6904     130 -35.6513
     131 -36.2026     132 -35.7116     133 -36.1967
 
 
 
 E-fermi :   2.2583     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3662      2.00000
      2     -36.2170      2.00000
      3     -36.1979      2.00000
      4     -36.1608      2.00000
      5     -36.1444      2.00000
      6     -36.0826      2.00000
      7     -36.0669      2.00000
      8     -36.0240      2.00000
      9     -35.9775      2.00000
     10     -35.9616      2.00000
     11     -35.9182      2.00000
     12     -35.8812      2.00000
     13     -35.8562      2.00000
     14     -35.8417      2.00000
     15     -35.8237      2.00000
     16     -35.8125      2.00000
     17     -35.7594      2.00000
     18     -35.7379      2.00000
     19     -35.6862      2.00000
     20     -35.6583      2.00000
     21     -35.6469      2.00000
     22     -35.5925      2.00000
     23     -35.5797      2.00000
     24     -35.5779      2.00000
     25     -35.5035      2.00000
     26     -35.5001      2.00000
     27     -35.4919      2.00000
     28     -35.4737      2.00000
     29     -35.4467      2.00000
     30     -35.4437      2.00000
     31     -18.6229      2.00000
     32     -18.5481      2.00000
     33     -18.5328      2.00000
     34     -18.4105      2.00000
     35     -18.3733      2.00000
     36     -18.2961      2.00000
     37     -18.2739      2.00000
     38     -18.2329      2.00000
     39     -18.2310      2.00000
     40     -18.1505      2.00000
     41     -18.1321      2.00000
     42     -18.0894      2.00000
     43     -18.0770      2.00000
     44     -18.0666      2.00000
     45     -18.0108      2.00000
     46     -18.0043      2.00000
     47     -17.9808      2.00000
     48     -17.8990      2.00000
     49     -17.8961      2.00000
     50     -17.6687      2.00000
     51     -17.5584      2.00000
     52     -17.5151      2.00000
     53     -17.5028      2.00000
     54     -17.4720      2.00000
     55     -17.4291      2.00000
     56     -17.4098      2.00000
     57     -17.3946      2.00000
     58     -17.3580      2.00000
     59     -17.3413      2.00000
     60     -17.3185      2.00000
     61     -17.2980      2.00000
     62     -17.2949      2.00000
     63     -17.2808      2.00000
     64     -17.2617      2.00000
     65     -17.2434      2.00000
     66     -17.2368      2.00000
     67     -17.1957      2.00000
     68     -17.1804      2.00000
     69     -17.1733      2.00000
     70     -17.1644      2.00000
     71     -17.1578      2.00000
     72     -17.1498      2.00000
     73     -17.1415      2.00000
     74     -17.1347      2.00000
     75     -17.1197      2.00000
     76     -17.1056      2.00000
     77     -17.0868      2.00000
     78     -17.0810      2.00000
     79     -17.0608      2.00000
     80     -17.0554      2.00000
     81     -17.0514      2.00000
     82     -17.0281      2.00000
     83     -17.0136      2.00000
     84     -17.0099      2.00000
     85     -17.0064      2.00000
     86     -16.9890      2.00000
     87     -16.9795      2.00000
     88     -16.9783      2.00000
     89     -16.9656      2.00000
     90     -16.9638      2.00000
     91     -16.9567      2.00000
     92     -16.9448      2.00000
     93     -16.9401      2.00000
     94     -16.9298      2.00000
     95     -16.9133      2.00000
     96     -16.9028      2.00000
     97     -16.8857      2.00000
     98     -16.8779      2.00000
     99     -16.8706      2.00000
    100     -16.8588      2.00000
    101     -16.8472      2.00000
    102     -16.8416      2.00000
    103     -16.8315      2.00000
    104     -16.8282      2.00000
    105     -16.8184      2.00000
    106     -16.8098      2.00000
    107     -16.8034      2.00000
    108     -16.7901      2.00000
    109     -16.7811      2.00000
    110     -16.7577      2.00000
    111     -16.7489      2.00000
    112     -16.7384      2.00000
    113     -16.7179      2.00000
    114     -16.7167      2.00000
    115     -16.7144      2.00000
    116     -16.7079      2.00000
    117     -16.6942      2.00000
    118     -16.6909      2.00000
    119     -16.6733      2.00000
    120     -16.6610      2.00000
    121     -16.6455      2.00000
    122     -16.6322      2.00000
    123     -16.6149      2.00000
    124     -16.6080      2.00000
    125     -16.6018      2.00000
    126     -16.5901      2.00000
    127     -16.5802      2.00000
    128     -16.5766      2.00000
    129     -16.5558      2.00000
    130     -16.5541      2.00000
    131     -16.5395      2.00000
    132     -16.5035      2.00000
    133     -16.5018      2.00000
    134     -16.4695      2.00000
    135     -16.4308      2.00000
    136     -16.4304      2.00000
    137     -16.4134      2.00000
    138     -16.3662      2.00000
    139     -16.3577      2.00000
    140     -15.7458      2.00000
    141     -15.6786      2.00000
    142     -15.6682      2.00000
    143     -15.6356      2.00000
    144     -15.5576      2.00000
    145     -15.5025      2.00000
    146     -15.4724      2.00000
    147     -15.4625      2.00000
    148     -15.4397      2.00000
    149     -15.4374      2.00000
    150     -15.4125      2.00000
    151     -15.3831      2.00000
    152     -15.3501      2.00000
    153     -15.3471      2.00000
    154     -15.3460      2.00000
    155     -15.3338      2.00000
    156     -15.3263      2.00000
    157     -15.2941      2.00000
    158     -15.2753      2.00000
    159     -15.2682      2.00000
    160     -15.2394      2.00000
    161     -15.2063      2.00000
    162     -15.1938      2.00000
    163     -15.1913      2.00000
    164     -15.1852      2.00000
    165     -15.1834      2.00000
    166     -15.1611      2.00000
    167     -15.1443      2.00000
    168     -15.1337      2.00000
    169     -15.1275      2.00000
    170     -15.1178      2.00000
    171     -15.1025      2.00000
    172     -15.0994      2.00000
    173     -15.0787      2.00000
    174     -15.0704      2.00000
    175     -15.0699      2.00000
    176     -15.0225      2.00000
    177     -15.0078      2.00000
    178     -15.0059      2.00000
    179     -14.9864      2.00000
    180     -14.9775      2.00000
    181     -14.9732      2.00000
    182     -14.9437      2.00000
    183     -14.9385      2.00000
    184     -14.9324      2.00000
    185     -14.9287      2.00000
    186     -14.9039      2.00000
    187     -14.8801      2.00000
    188     -14.8735      2.00000
    189     -14.8416      2.00000
    190     -14.8396      2.00000
    191     -14.8373      2.00000
    192     -14.7768      2.00000
    193     -14.7723      2.00000
    194     -14.7567      2.00000
    195     -14.6548      2.00000
    196     -14.6442      2.00000
    197     -14.5363      2.00000
    198     -14.4712      2.00000
    199      -6.1775      2.00000
    200      -5.4851      2.00000
    201      -5.2163      2.00000
    202      -5.1763      2.00000
    203      -5.1612      2.00000
    204      -5.1027      2.00000
    205      -5.0193      2.00000
    206      -5.0007      2.00000
    207      -4.9583      2.00000
    208      -4.9067      2.00000
    209      -4.8952      2.00000
    210      -4.8270      2.00000
    211      -4.7787      2.00000
    212      -4.7639      2.00000
    213      -4.6776      2.00000
    214      -4.6711      2.00000
    215      -4.6574      2.00000
    216      -4.6041      2.00000
    217      -4.6027      2.00000
    218      -3.3575      2.00000
    219      -3.3207      2.00000
    220      -3.2806      2.00000
    221      -3.2397      2.00000
    222      -3.1514      2.00000
    223      -3.1021      2.00000
    224      -3.0836      2.00000
    225      -3.0509      2.00000
    226      -3.0499      2.00000
    227      -2.9815      2.00000
    228      -2.9656      2.00000
    229      -2.9553      2.00000
    230      -2.9286      2.00000
    231      -2.9171      2.00000
    232      -2.8970      2.00000
    233      -2.8762      2.00000
    234      -2.8578      2.00000
    235      -2.8519      2.00000
    236      -2.8352      2.00000
    237      -2.8116      2.00000
    238      -2.7970      2.00000
    239      -2.7841      2.00000
    240      -2.7760      2.00000
    241      -2.7661      2.00000
    242      -2.7523      2.00000
    243      -2.7287      2.00000
    244      -2.7118      2.00000
    245      -2.6760      2.00000
    246      -2.6608      2.00000
    247      -2.6447      2.00000
    248      -2.6373      2.00000
    249      -2.6248      2.00000
    250      -2.6180      2.00000
    251      -2.5984      2.00000
    252      -2.5946      2.00000
    253      -2.5501      2.00000
    254      -2.5255      2.00000
    255      -2.5150      2.00000
    256      -2.5106      2.00000
    257      -2.4937      2.00000
    258      -2.4734      2.00000
    259      -2.4630      2.00000
    260      -2.4532      2.00000
    261      -2.3991      2.00000
    262      -2.3850      2.00000
    263      -2.3698      2.00000
    264      -2.3584      2.00000
    265      -2.3524      2.00000
    266      -2.3218      2.00000
    267      -2.3073      2.00000
    268      -2.2940      2.00000
    269      -2.2876      2.00000
    270      -2.2090      2.00000
    271      -2.2044      2.00000
    272      -2.1986      2.00000
    273      -2.1786      2.00000
    274      -2.1748      2.00000
    275      -2.1733      2.00000
    276      -1.9477      2.00000
    277      -1.6403      2.00000
    278      -1.3336      2.00000
    279      -1.2543      2.00000
    280      -1.2392      2.00000
    281      -1.0790      2.00000
    282      -1.0619      2.00000
    283      -1.0085      2.00000
    284      -0.9537      2.00000
    285      -0.9197      2.00000
    286      -0.9152      2.00000
    287      -0.8837      2.00000
    288      -0.8659      2.00000
    289      -0.8504      2.00000
    290      -0.8258      2.00000
    291      -0.7613      2.00000
    292      -0.7495      2.00000
    293      -0.7169      2.00000
    294      -0.7117      2.00000
    295      -0.6762      2.00000
    296      -0.6495      2.00000
    297      -0.6425      2.00000
    298      -0.6263      2.00000
    299      -0.6089      2.00000
    300      -0.5889      2.00000
    301      -0.5740      2.00000
    302      -0.5637      2.00000
    303      -0.5543      2.00000
    304      -0.5363      2.00000
    305      -0.5183      2.00000
    306      -0.4946      2.00000
    307      -0.4552      2.00000
    308      -0.4358      2.00000
    309      -0.4125      2.00000
    310      -0.4051      2.00000
    311      -0.4006      2.00000
    312      -0.3893      2.00000
    313      -0.3855      2.00000
    314      -0.3759      2.00000
    315      -0.3702      2.00000
    316      -0.3503      2.00000
    317      -0.3213      2.00000
    318      -0.3102      2.00000
    319      -0.2947      2.00000
    320      -0.2835      2.00000
    321      -0.2690      2.00000
    322      -0.2598      2.00000
    323      -0.2306      2.00000
    324      -0.2263      2.00000
    325      -0.1933      2.00000
    326      -0.1848      2.00000
    327      -0.1365      2.00000
    328      -0.1287      2.00000
    329      -0.1203      2.00000
    330      -0.1131      2.00000
    331      -0.1022      2.00000
    332      -0.0965      2.00000
    333      -0.0756      2.00000
    334      -0.0626      2.00000
    335      -0.0356      2.00000
    336      -0.0066      2.00000
    337       0.0016      2.00000
    338       0.0217      2.00000
    339       0.0582      2.00000
    340       0.0700      2.00000
    341       0.0895      2.00000
    342       0.1462      2.00000
    343       0.1556      2.00000
    344       0.1637      2.00000
    345       0.1743      2.00000
    346       0.2075      2.00000
    347       0.2205      2.00000
    348       0.2274      2.00000
    349       0.2614      2.00000
    350       0.2660      2.00000
    351       0.2713      2.00000
    352       0.2729      2.00000
    353       0.2826      2.00000
    354       0.3083      2.00000
    355       0.3604      2.00000
    356       0.3666      2.00000
    357       0.3728      2.00000
    358       0.3896      2.00000
    359       0.3994      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4443      2.00000
    363       0.5063      2.00000
    364       0.5100      2.00000
    365       0.5555      2.00000
    366       0.6332      2.00000
    367       0.6360      2.00000
    368       0.7334      2.00000
    369       0.7665      2.00000
    370       0.7887      2.00000
    371       0.8862      2.00000
    372       0.9101      2.00000
    373       0.9289      2.00000
    374       0.9820      2.00000
    375       0.9993      2.00000
    376       1.0054      2.00000
    377       1.0266      2.00000
    378       1.0333      2.00000
    379       1.0634      2.00000
    380       1.0635      2.00000
    381       1.0894      2.00000
    382       1.1088      2.00000
    383       1.1328      2.00000
    384       1.1546      2.00000
    385       1.1657      2.00000
    386       1.1729      2.00000
    387       1.1878      2.00000
    388       1.1965      2.00000
    389       1.2055      2.00000
    390       1.2291      2.00000
    391       1.2481      2.00000
    392       1.2784      2.00000
    393       1.2819      2.00000
    394       1.3021      2.00000
    395       1.3057      2.00000
    396       1.3076      2.00000
    397       1.3298      2.00000
    398       1.3599      2.00000
    399       1.3968      2.00000
    400       1.4107      2.00000
    401       1.4250      2.00000
    402       1.4368      2.00000
    403       1.4473      2.00000
    404       1.4674      2.00000
    405       1.4693      2.00000
    406       1.4757      2.00000
    407       1.4966      2.00000
    408       1.5105      2.00000
    409       1.5191      2.00000
    410       1.5572      2.00000
    411       1.5649      2.00000
    412       1.5743      2.00000
    413       1.6021      2.00000
    414       1.6112      2.00000
    415       1.6182      2.00000
    416       1.6385      2.00000
    417       1.6587      2.00000
    418       1.6858      2.00000
    419       1.7063      2.00000
    420       1.7221      2.00000
    421       1.7251      2.00000
    422       1.7551      2.00000
    423       1.7615      2.00000
    424       1.8236      2.00000
    425       1.8302      2.00000
    426       1.8419      2.00000
    427       1.8976      2.00000
    428       1.8987      2.00000
    429       1.9254      2.00000
    430       1.9745      2.00000
    431       1.9808      2.00000
    432       1.9941      2.00000
    433       7.0318      0.00000
    434       7.6754      0.00000
    435       7.7368      0.00000
    436       8.1235      0.00000
    437       8.1601      0.00000
    438       8.2581      0.00000
    439       8.3502      0.00000
    440       8.4139      0.00000
    441       8.4279      0.00000
    442       8.4875      0.00000
    443       8.5119      0.00000
    444       8.5543      0.00000
    445       8.5691      0.00000
    446       8.5930      0.00000
    447       8.6123      0.00000
    448       8.6447      0.00000
    449       8.7008      0.00000
    450       8.7088      0.00000
    451       8.7349      0.00000
    452       8.7491      0.00000
    453       8.7725      0.00000
    454       8.8062      0.00000
    455       8.8405      0.00000
    456       8.8557      0.00000
    457       8.8820      0.00000
    458       8.8910      0.00000
    459       8.9220      0.00000
    460       8.9288      0.00000
    461       8.9325      0.00000
    462       8.9382      0.00000
    463       8.9638      0.00000
    464       8.9710      0.00000
    465       8.9876      0.00000
    466       8.9965      0.00000
    467       9.0314      0.00000
    468       9.0471      0.00000
    469       9.0725      0.00000
    470       9.1036      0.00000
    471       9.1336      0.00000
    472       9.1791      0.00000
    473       9.1908      0.00000
    474       9.2093      0.00000
    475       9.2150      0.00000
    476       9.2262      0.00000
    477       9.2317      0.00000
    478       9.2610      0.00000
    479       9.2725      0.00000
    480       9.2894      0.00000
    481       9.2970      0.00000
    482       9.3042      0.00000
    483       9.3129      0.00000
    484       9.3263      0.00000
    485       9.3552      0.00000
    486       9.3811      0.00000
    487       9.3885      0.00000
    488       9.4184      0.00000
    489       9.4304      0.00000
    490       9.4423      0.00000
    491       9.4626      0.00000
    492       9.4668      0.00000
    493       9.4781      0.00000
    494       9.4818      0.00000
    495       9.5042      0.00000
    496       9.5155      0.00000
    497       9.5258      0.00000
    498       9.5536      0.00000
    499       9.5614      0.00000
    500       9.5832      0.00000
    501       9.6123      0.00000
    502       9.6164      0.00000
    503       9.6245      0.00000
    504       9.6374      0.00000
    505       9.6527      0.00000
    506       9.6616      0.00000
    507       9.6763      0.00000
    508       9.6782      0.00000
    509       9.6893      0.00000
    510       9.7175      0.00000
    511       9.7203      0.00000
    512       9.7324      0.00000
    513       9.7600      0.00000
    514       9.7634      0.00000
    515       9.7787      0.00000
    516       9.7964      0.00000
    517       9.8025      0.00000
    518       9.8073      0.00000
    519       9.8284      0.00000
    520       9.8440      0.00000
    521       9.8493      0.00000
    522       9.8687      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3662      2.00000
      2     -36.2170      2.00000
      3     -36.1979      2.00000
      4     -36.1608      2.00000
      5     -36.1444      2.00000
      6     -36.0826      2.00000
      7     -36.0669      2.00000
      8     -36.0240      2.00000
      9     -35.9775      2.00000
     10     -35.9616      2.00000
     11     -35.9182      2.00000
     12     -35.8812      2.00000
     13     -35.8562      2.00000
     14     -35.8417      2.00000
     15     -35.8237      2.00000
     16     -35.8125      2.00000
     17     -35.7594      2.00000
     18     -35.7379      2.00000
     19     -35.6862      2.00000
     20     -35.6583      2.00000
     21     -35.6469      2.00000
     22     -35.5925      2.00000
     23     -35.5797      2.00000
     24     -35.5779      2.00000
     25     -35.5035      2.00000
     26     -35.5001      2.00000
     27     -35.4919      2.00000
     28     -35.4737      2.00000
     29     -35.4467      2.00000
     30     -35.4437      2.00000
     31     -18.6524      2.00000
     32     -18.5678      2.00000
     33     -18.4948      2.00000
     34     -18.4388      2.00000
     35     -18.3587      2.00000
     36     -18.3216      2.00000
     37     -18.2699      2.00000
     38     -18.2389      2.00000
     39     -18.1985      2.00000
     40     -18.1630      2.00000
     41     -18.1045      2.00000
     42     -18.0815      2.00000
     43     -18.0618      2.00000
     44     -18.0485      2.00000
     45     -18.0295      2.00000
     46     -18.0066      2.00000
     47     -17.9753      2.00000
     48     -17.9202      2.00000
     49     -17.8668      2.00000
     50     -17.6229      2.00000
     51     -17.5929      2.00000
     52     -17.5031      2.00000
     53     -17.4837      2.00000
     54     -17.4641      2.00000
     55     -17.4478      2.00000
     56     -17.4273      2.00000
     57     -17.3840      2.00000
     58     -17.3616      2.00000
     59     -17.3299      2.00000
     60     -17.3175      2.00000
     61     -17.3102      2.00000
     62     -17.2778      2.00000
     63     -17.2701      2.00000
     64     -17.2548      2.00000
     65     -17.2365      2.00000
     66     -17.2266      2.00000
     67     -17.2116      2.00000
     68     -17.2046      2.00000
     69     -17.1793      2.00000
     70     -17.1633      2.00000
     71     -17.1591      2.00000
     72     -17.1512      2.00000
     73     -17.1440      2.00000
     74     -17.1344      2.00000
     75     -17.1210      2.00000
     76     -17.1169      2.00000
     77     -17.1062      2.00000
     78     -17.0804      2.00000
     79     -17.0679      2.00000
     80     -17.0598      2.00000
     81     -17.0551      2.00000
     82     -17.0329      2.00000
     83     -17.0299      2.00000
     84     -17.0155      2.00000
     85     -17.0033      2.00000
     86     -16.9901      2.00000
     87     -16.9852      2.00000
     88     -16.9810      2.00000
     89     -16.9717      2.00000
     90     -16.9628      2.00000
     91     -16.9522      2.00000
     92     -16.9427      2.00000
     93     -16.9362      2.00000
     94     -16.9293      2.00000
     95     -16.9205      2.00000
     96     -16.9027      2.00000
     97     -16.8913      2.00000
     98     -16.8820      2.00000
     99     -16.8596      2.00000
    100     -16.8482      2.00000
    101     -16.8445      2.00000
    102     -16.8391      2.00000
    103     -16.8380      2.00000
    104     -16.8246      2.00000
    105     -16.8198      2.00000
    106     -16.8104      2.00000
    107     -16.8022      2.00000
    108     -16.7734      2.00000
    109     -16.7700      2.00000
    110     -16.7659      2.00000
    111     -16.7519      2.00000
    112     -16.7424      2.00000
    113     -16.7344      2.00000
    114     -16.7262      2.00000
    115     -16.7194      2.00000
    116     -16.7152      2.00000
    117     -16.7064      2.00000
    118     -16.6835      2.00000
    119     -16.6658      2.00000
    120     -16.6558      2.00000
    121     -16.6304      2.00000
    122     -16.6290      2.00000
    123     -16.6114      2.00000
    124     -16.6073      2.00000
    125     -16.6017      2.00000
    126     -16.5885      2.00000
    127     -16.5852      2.00000
    128     -16.5741      2.00000
    129     -16.5600      2.00000
    130     -16.5508      2.00000
    131     -16.5386      2.00000
    132     -16.5159      2.00000
    133     -16.4882      2.00000
    134     -16.4762      2.00000
    135     -16.4450      2.00000
    136     -16.4161      2.00000
    137     -16.3971      2.00000
    138     -16.3792      2.00000
    139     -16.3612      2.00000
    140     -15.7427      2.00000
    141     -15.6870      2.00000
    142     -15.6718      2.00000
    143     -15.5981      2.00000
    144     -15.5506      2.00000
    145     -15.5132      2.00000
    146     -15.4943      2.00000
    147     -15.4752      2.00000
    148     -15.4352      2.00000
    149     -15.4179      2.00000
    150     -15.4089      2.00000
    151     -15.3918      2.00000
    152     -15.3793      2.00000
    153     -15.3545      2.00000
    154     -15.3381      2.00000
    155     -15.3240      2.00000
    156     -15.3130      2.00000
    157     -15.2864      2.00000
    158     -15.2763      2.00000
    159     -15.2619      2.00000
    160     -15.2382      2.00000
    161     -15.2208      2.00000
    162     -15.2170      2.00000
    163     -15.2010      2.00000
    164     -15.1887      2.00000
    165     -15.1795      2.00000
    166     -15.1563      2.00000
    167     -15.1511      2.00000
    168     -15.1441      2.00000
    169     -15.1276      2.00000
    170     -15.1204      2.00000
    171     -15.0981      2.00000
    172     -15.0819      2.00000
    173     -15.0708      2.00000
    174     -15.0646      2.00000
    175     -15.0593      2.00000
    176     -15.0516      2.00000
    177     -15.0265      2.00000
    178     -15.0138      2.00000
    179     -15.0079      2.00000
    180     -14.9804      2.00000
    181     -14.9658      2.00000
    182     -14.9569      2.00000
    183     -14.9416      2.00000
    184     -14.9278      2.00000
    185     -14.9009      2.00000
    186     -14.8984      2.00000
    187     -14.8777      2.00000
    188     -14.8659      2.00000
    189     -14.8429      2.00000
    190     -14.8390      2.00000
    191     -14.8050      2.00000
    192     -14.7859      2.00000
    193     -14.7695      2.00000
    194     -14.7481      2.00000
    195     -14.6400      2.00000
    196     -14.6345      2.00000
    197     -14.5250      2.00000
    198     -14.4757      2.00000
    199      -6.1883      2.00000
    200      -5.3742      2.00000
    201      -5.2763      2.00000
    202      -5.1890      2.00000
    203      -5.1283      2.00000
    204      -5.0479      2.00000
    205      -5.0309      2.00000
    206      -5.0014      2.00000
    207      -4.9488      2.00000
    208      -4.9137      2.00000
    209      -4.9076      2.00000
    210      -4.8261      2.00000
    211      -4.8026      2.00000
    212      -4.7816      2.00000
    213      -4.7152      2.00000
    214      -4.6852      2.00000
    215      -4.6670      2.00000
    216      -4.6151      2.00000
    217      -4.5475      2.00000
    218      -3.5714      2.00000
    219      -3.4405      2.00000
    220      -3.3327      2.00000
    221      -3.2478      2.00000
    222      -3.1619      2.00000
    223      -3.1514      2.00000
    224      -3.1203      2.00000
    225      -3.1044      2.00000
    226      -3.0719      2.00000
    227      -3.0293      2.00000
    228      -3.0018      2.00000
    229      -2.9782      2.00000
    230      -2.9757      2.00000
    231      -2.9498      2.00000
    232      -2.9205      2.00000
    233      -2.9071      2.00000
    234      -2.8710      2.00000
    235      -2.8450      2.00000
    236      -2.8253      2.00000
    237      -2.8136      2.00000
    238      -2.7991      2.00000
    239      -2.7671      2.00000
    240      -2.7606      2.00000
    241      -2.7515      2.00000
    242      -2.7410      2.00000
    243      -2.7177      2.00000
    244      -2.7037      2.00000
    245      -2.6836      2.00000
    246      -2.6683      2.00000
    247      -2.6471      2.00000
    248      -2.6219      2.00000
    249      -2.6106      2.00000
    250      -2.6028      2.00000
    251      -2.5849      2.00000
    252      -2.5595      2.00000
    253      -2.5435      2.00000
    254      -2.5323      2.00000
    255      -2.5203      2.00000
    256      -2.5156      2.00000
    257      -2.4946      2.00000
    258      -2.4496      2.00000
    259      -2.4291      2.00000
    260      -2.4000      2.00000
    261      -2.3876      2.00000
    262      -2.3827      2.00000
    263      -2.3670      2.00000
    264      -2.3313      2.00000
    265      -2.3071      2.00000
    266      -2.2870      2.00000
    267      -2.2639      2.00000
    268      -2.2439      2.00000
    269      -2.2285      2.00000
    270      -2.2216      2.00000
    271      -2.1798      2.00000
    272      -2.1466      2.00000
    273      -2.1259      2.00000
    274      -2.0995      2.00000
    275      -2.0667      2.00000
    276      -1.9478      2.00000
    277      -1.6342      2.00000
    278      -1.3064      2.00000
    279      -1.1949      2.00000
    280      -1.0786      2.00000
    281      -1.0662      2.00000
    282      -1.0149      2.00000
    283      -0.9700      2.00000
    284      -0.9437      2.00000
    285      -0.9157      2.00000
    286      -0.8667      2.00000
    287      -0.8260      2.00000
    288      -0.8105      2.00000
    289      -0.8070      2.00000
    290      -0.7739      2.00000
    291      -0.7686      2.00000
    292      -0.7423      2.00000
    293      -0.7164      2.00000
    294      -0.7111      2.00000
    295      -0.6748      2.00000
    296      -0.6635      2.00000
    297      -0.6583      2.00000
    298      -0.6307      2.00000
    299      -0.6147      2.00000
    300      -0.6024      2.00000
    301      -0.5895      2.00000
    302      -0.5744      2.00000
    303      -0.5538      2.00000
    304      -0.5268      2.00000
    305      -0.5120      2.00000
    306      -0.4893      2.00000
    307      -0.4836      2.00000
    308      -0.4534      2.00000
    309      -0.4451      2.00000
    310      -0.4230      2.00000
    311      -0.3960      2.00000
    312      -0.3948      2.00000
    313      -0.3678      2.00000
    314      -0.3653      2.00000
    315      -0.3553      2.00000
    316      -0.3291      2.00000
    317      -0.3211      2.00000
    318      -0.3147      2.00000
    319      -0.3051      2.00000
    320      -0.2955      2.00000
    321      -0.2625      2.00000
    322      -0.2445      2.00000
    323      -0.2363      2.00000
    324      -0.2270      2.00000
    325      -0.2177      2.00000
    326      -0.2050      2.00000
    327      -0.1792      2.00000
    328      -0.1585      2.00000
    329      -0.1517      2.00000
    330      -0.1336      2.00000
    331      -0.1269      2.00000
    332      -0.1062      2.00000
    333      -0.0749      2.00000
    334      -0.0610      2.00000
    335      -0.0512      2.00000
    336      -0.0171      2.00000
    337       0.0035      2.00000
    338       0.0116      2.00000
    339       0.0326      2.00000
    340       0.0420      2.00000
    341       0.0532      2.00000
    342       0.0797      2.00000
    343       0.0929      2.00000
    344       0.1114      2.00000
    345       0.1518      2.00000
    346       0.1568      2.00000
    347       0.1955      2.00000
    348       0.2048      2.00000
    349       0.2177      2.00000
    350       0.2310      2.00000
    351       0.2475      2.00000
    352       0.2763      2.00000
    353       0.2918      2.00000
    354       0.3217      2.00000
    355       0.3271      2.00000
    356       0.3696      2.00000
    357       0.4044      2.00000
    358       0.4132      2.00000
    359       0.4463      2.00000
    360       0.4604      2.00000
    361       0.4757      2.00000
    362       0.5135      2.00000
    363       0.5349      2.00000
    364       0.5716      2.00000
    365       0.6204      2.00000
    366       0.6712      2.00000
    367       0.6900      2.00000
    368       0.7058      2.00000
    369       0.7123      2.00000
    370       0.7392      2.00000
    371       0.8232      2.00000
    372       0.8993      2.00000
    373       0.9191      2.00000
    374       0.9545      2.00000
    375       0.9802      2.00000
    376       0.9854      2.00000
    377       1.0439      2.00000
    378       1.0639      2.00000
    379       1.0685      2.00000
    380       1.0868      2.00000
    381       1.1123      2.00000
    382       1.1212      2.00000
    383       1.1333      2.00000
    384       1.1683      2.00000
    385       1.1948      2.00000
    386       1.2106      2.00000
    387       1.2166      2.00000
    388       1.2358      2.00000
    389       1.2483      2.00000
    390       1.2626      2.00000
    391       1.2702      2.00000
    392       1.2815      2.00000
    393       1.2949      2.00000
    394       1.3170      2.00000
    395       1.3204      2.00000
    396       1.3270      2.00000
    397       1.3467      2.00000
    398       1.3679      2.00000
    399       1.3913      2.00000
    400       1.4017      2.00000
    401       1.4074      2.00000
    402       1.4230      2.00000
    403       1.4397      2.00000
    404       1.4512      2.00000
    405       1.4586      2.00000
    406       1.4594      2.00000
    407       1.4838      2.00000
    408       1.4981      2.00000
    409       1.5062      2.00000
    410       1.5146      2.00000
    411       1.5547      2.00000
    412       1.5598      2.00000
    413       1.5814      2.00000
    414       1.5842      2.00000
    415       1.5997      2.00000
    416       1.6147      2.00000
    417       1.6231      2.00000
    418       1.6443      2.00000
    419       1.6762      2.00000
    420       1.7061      2.00000
    421       1.7223      2.00000
    422       1.7427      2.00000
    423       1.7464      2.00000
    424       1.7591      2.00000
    425       1.7660      2.00000
    426       1.7976      2.00000
    427       1.8279      2.00000
    428       1.8824      2.00000
    429       1.9213      2.00000
    430       1.9315      2.00000
    431       1.9941      2.00000
    432       2.0279      2.00000
    433       7.6122      0.00000
    434       7.9582      0.00000
    435       8.0487      0.00000
    436       8.1073      0.00000
    437       8.1941      0.00000
    438       8.2209      0.00000
    439       8.2936      0.00000
    440       8.3908      0.00000
    441       8.4128      0.00000
    442       8.4507      0.00000
    443       8.4762      0.00000
    444       8.5150      0.00000
    445       8.5426      0.00000
    446       8.5960      0.00000
    447       8.6084      0.00000
    448       8.6469      0.00000
    449       8.6535      0.00000
    450       8.6723      0.00000
    451       8.7033      0.00000
    452       8.7513      0.00000
    453       8.7697      0.00000
    454       8.7997      0.00000
    455       8.8064      0.00000
    456       8.8204      0.00000
    457       8.8474      0.00000
    458       8.8653      0.00000
    459       8.8877      0.00000
    460       8.9162      0.00000
    461       8.9209      0.00000
    462       8.9682      0.00000
    463       8.9875      0.00000
    464       9.0008      0.00000
    465       9.0179      0.00000
    466       9.0545      0.00000
    467       9.0793      0.00000
    468       9.0872      0.00000
    469       9.1084      0.00000
    470       9.1221      0.00000
    471       9.1481      0.00000
    472       9.1517      0.00000
    473       9.1597      0.00000
    474       9.1727      0.00000
    475       9.2026      0.00000
    476       9.2120      0.00000
    477       9.2420      0.00000
    478       9.2529      0.00000
    479       9.2620      0.00000
    480       9.2786      0.00000
    481       9.2888      0.00000
    482       9.2906      0.00000
    483       9.3058      0.00000
    484       9.3277      0.00000
    485       9.3445      0.00000
    486       9.3584      0.00000
    487       9.3622      0.00000
    488       9.3811      0.00000
    489       9.3909      0.00000
    490       9.4086      0.00000
    491       9.4305      0.00000
    492       9.4388      0.00000
    493       9.4466      0.00000
    494       9.4648      0.00000
    495       9.4982      0.00000
    496       9.5013      0.00000
    497       9.5186      0.00000
    498       9.5381      0.00000
    499       9.5430      0.00000
    500       9.5664      0.00000
    501       9.5753      0.00000
    502       9.5843      0.00000
    503       9.5946      0.00000
    504       9.5968      0.00000
    505       9.6162      0.00000
    506       9.6318      0.00000
    507       9.6474      0.00000
    508       9.6597      0.00000
    509       9.6696      0.00000
    510       9.6769      0.00000
    511       9.6921      0.00000
    512       9.7029      0.00000
    513       9.7114      0.00000
    514       9.7371      0.00000
    515       9.7503      0.00000
    516       9.7595      0.00000
    517       9.7924      0.00000
    518       9.8094      0.00000
    519       9.8192      0.00000
    520       9.8322      0.00000
    521       9.8514      0.00000
    522       9.8711      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3662      2.00000
      2     -36.2170      2.00000
      3     -36.1979      2.00000
      4     -36.1608      2.00000
      5     -36.1444      2.00000
      6     -36.0826      2.00000
      7     -36.0669      2.00000
      8     -36.0240      2.00000
      9     -35.9775      2.00000
     10     -35.9616      2.00000
     11     -35.9182      2.00000
     12     -35.8812      2.00000
     13     -35.8562      2.00000
     14     -35.8417      2.00000
     15     -35.8237      2.00000
     16     -35.8125      2.00000
     17     -35.7594      2.00000
     18     -35.7379      2.00000
     19     -35.6862      2.00000
     20     -35.6583      2.00000
     21     -35.6469      2.00000
     22     -35.5925      2.00000
     23     -35.5797      2.00000
     24     -35.5779      2.00000
     25     -35.5035      2.00000
     26     -35.5001      2.00000
     27     -35.4919      2.00000
     28     -35.4737      2.00000
     29     -35.4467      2.00000
     30     -35.4437      2.00000
     31     -18.6502      2.00000
     32     -18.5361      2.00000
     33     -18.5288      2.00000
     34     -18.4278      2.00000
     35     -18.3817      2.00000
     36     -18.3176      2.00000
     37     -18.2580      2.00000
     38     -18.2486      2.00000
     39     -18.1963      2.00000
     40     -18.1688      2.00000
     41     -18.0956      2.00000
     42     -18.0833      2.00000
     43     -18.0597      2.00000
     44     -18.0561      2.00000
     45     -18.0297      2.00000
     46     -18.0027      2.00000
     47     -17.9761      2.00000
     48     -17.9275      2.00000
     49     -17.8657      2.00000
     50     -17.6038      2.00000
     51     -17.5730      2.00000
     52     -17.5149      2.00000
     53     -17.4971      2.00000
     54     -17.4436      2.00000
     55     -17.4231      2.00000
     56     -17.4131      2.00000
     57     -17.4063      2.00000
     58     -17.3622      2.00000
     59     -17.3549      2.00000
     60     -17.3265      2.00000
     61     -17.3172      2.00000
     62     -17.2948      2.00000
     63     -17.2630      2.00000
     64     -17.2533      2.00000
     65     -17.2373      2.00000
     66     -17.2225      2.00000
     67     -17.2143      2.00000
     68     -17.2070      2.00000
     69     -17.1978      2.00000
     70     -17.1623      2.00000
     71     -17.1538      2.00000
     72     -17.1429      2.00000
     73     -17.1342      2.00000
     74     -17.1227      2.00000
     75     -17.1200      2.00000
     76     -17.1100      2.00000
     77     -17.0972      2.00000
     78     -17.0911      2.00000
     79     -17.0763      2.00000
     80     -17.0677      2.00000
     81     -17.0455      2.00000
     82     -17.0391      2.00000
     83     -17.0311      2.00000
     84     -17.0184      2.00000
     85     -17.0064      2.00000
     86     -16.9993      2.00000
     87     -16.9919      2.00000
     88     -16.9799      2.00000
     89     -16.9681      2.00000
     90     -16.9645      2.00000
     91     -16.9494      2.00000
     92     -16.9460      2.00000
     93     -16.9324      2.00000
     94     -16.9255      2.00000
     95     -16.9137      2.00000
     96     -16.8968      2.00000
     97     -16.8907      2.00000
     98     -16.8846      2.00000
     99     -16.8734      2.00000
    100     -16.8537      2.00000
    101     -16.8462      2.00000
    102     -16.8422      2.00000
    103     -16.8369      2.00000
    104     -16.8275      2.00000
    105     -16.8157      2.00000
    106     -16.8120      2.00000
    107     -16.7966      2.00000
    108     -16.7738      2.00000
    109     -16.7660      2.00000
    110     -16.7533      2.00000
    111     -16.7489      2.00000
    112     -16.7430      2.00000
    113     -16.7335      2.00000
    114     -16.7215      2.00000
    115     -16.7155      2.00000
    116     -16.7104      2.00000
    117     -16.7032      2.00000
    118     -16.6931      2.00000
    119     -16.6769      2.00000
    120     -16.6524      2.00000
    121     -16.6390      2.00000
    122     -16.6282      2.00000
    123     -16.6167      2.00000
    124     -16.6060      2.00000
    125     -16.5957      2.00000
    126     -16.5918      2.00000
    127     -16.5856      2.00000
    128     -16.5685      2.00000
    129     -16.5550      2.00000
    130     -16.5529      2.00000
    131     -16.5364      2.00000
    132     -16.5148      2.00000
    133     -16.4942      2.00000
    134     -16.4717      2.00000
    135     -16.4434      2.00000
    136     -16.4103      2.00000
    137     -16.3995      2.00000
    138     -16.3853      2.00000
    139     -16.3563      2.00000
    140     -15.7251      2.00000
    141     -15.6783      2.00000
    142     -15.6639      2.00000
    143     -15.6095      2.00000
    144     -15.5531      2.00000
    145     -15.5064      2.00000
    146     -15.4919      2.00000
    147     -15.4878      2.00000
    148     -15.4485      2.00000
    149     -15.4329      2.00000
    150     -15.4276      2.00000
    151     -15.3856      2.00000
    152     -15.3623      2.00000
    153     -15.3572      2.00000
    154     -15.3428      2.00000
    155     -15.3343      2.00000
    156     -15.3151      2.00000
    157     -15.2838      2.00000
    158     -15.2772      2.00000
    159     -15.2636      2.00000
    160     -15.2306      2.00000
    161     -15.2151      2.00000
    162     -15.2139      2.00000
    163     -15.1931      2.00000
    164     -15.1872      2.00000
    165     -15.1834      2.00000
    166     -15.1611      2.00000
    167     -15.1537      2.00000
    168     -15.1429      2.00000
    169     -15.1227      2.00000
    170     -15.1154      2.00000
    171     -15.1079      2.00000
    172     -15.0848      2.00000
    173     -15.0677      2.00000
    174     -15.0622      2.00000
    175     -15.0572      2.00000
    176     -15.0556      2.00000
    177     -15.0168      2.00000
    178     -15.0155      2.00000
    179     -15.0077      2.00000
    180     -14.9767      2.00000
    181     -14.9676      2.00000
    182     -14.9539      2.00000
    183     -14.9443      2.00000
    184     -14.9223      2.00000
    185     -14.9033      2.00000
    186     -14.9024      2.00000
    187     -14.8805      2.00000
    188     -14.8612      2.00000
    189     -14.8475      2.00000
    190     -14.8403      2.00000
    191     -14.8036      2.00000
    192     -14.7824      2.00000
    193     -14.7732      2.00000
    194     -14.7460      2.00000
    195     -14.6403      2.00000
    196     -14.6350      2.00000
    197     -14.5252      2.00000
    198     -14.4758      2.00000
    199      -6.1856      2.00000
    200      -5.3640      2.00000
    201      -5.2757      2.00000
    202      -5.2091      2.00000
    203      -5.1325      2.00000
    204      -5.0447      2.00000
    205      -5.0218      2.00000
    206      -4.9992      2.00000
    207      -4.9441      2.00000
    208      -4.9185      2.00000
    209      -4.9109      2.00000
    210      -4.8193      2.00000
    211      -4.8026      2.00000
    212      -4.7816      2.00000
    213      -4.7092      2.00000
    214      -4.6877      2.00000
    215      -4.6689      2.00000
    216      -4.6180      2.00000
    217      -4.5491      2.00000
    218      -3.5565      2.00000
    219      -3.4058      2.00000
    220      -3.2912      2.00000
    221      -3.2548      2.00000
    222      -3.1920      2.00000
    223      -3.1526      2.00000
    224      -3.1330      2.00000
    225      -3.1099      2.00000
    226      -3.0721      2.00000
    227      -3.0368      2.00000
    228      -3.0100      2.00000
    229      -2.9777      2.00000
    230      -2.9687      2.00000
    231      -2.9647      2.00000
    232      -2.9543      2.00000
    233      -2.9170      2.00000
    234      -2.8845      2.00000
    235      -2.8766      2.00000
    236      -2.8325      2.00000
    237      -2.8072      2.00000
    238      -2.7931      2.00000
    239      -2.7684      2.00000
    240      -2.7590      2.00000
    241      -2.7412      2.00000
    242      -2.7233      2.00000
    243      -2.7153      2.00000
    244      -2.7041      2.00000
    245      -2.6884      2.00000
    246      -2.6837      2.00000
    247      -2.6611      2.00000
    248      -2.6403      2.00000
    249      -2.6283      2.00000
    250      -2.5989      2.00000
    251      -2.5827      2.00000
    252      -2.5516      2.00000
    253      -2.5384      2.00000
    254      -2.5301      2.00000
    255      -2.5074      2.00000
    256      -2.4970      2.00000
    257      -2.4862      2.00000
    258      -2.4520      2.00000
    259      -2.4201      2.00000
    260      -2.3998      2.00000
    261      -2.3885      2.00000
    262      -2.3699      2.00000
    263      -2.3612      2.00000
    264      -2.3334      2.00000
    265      -2.2949      2.00000
    266      -2.2828      2.00000
    267      -2.2756      2.00000
    268      -2.2366      2.00000
    269      -2.2271      2.00000
    270      -2.2169      2.00000
    271      -2.1742      2.00000
    272      -2.1462      2.00000
    273      -2.1236      2.00000
    274      -2.1018      2.00000
    275      -2.0669      2.00000
    276      -1.9481      2.00000
    277      -1.6342      2.00000
    278      -1.2353      2.00000
    279      -1.1886      2.00000
    280      -1.1052      2.00000
    281      -1.0826      2.00000
    282      -1.0198      2.00000
    283      -0.9649      2.00000
    284      -0.9439      2.00000
    285      -0.9222      2.00000
    286      -0.8654      2.00000
    287      -0.8465      2.00000
    288      -0.8167      2.00000
    289      -0.8089      2.00000
    290      -0.7869      2.00000
    291      -0.7665      2.00000
    292      -0.7356      2.00000
    293      -0.7217      2.00000
    294      -0.7080      2.00000
    295      -0.6936      2.00000
    296      -0.6813      2.00000
    297      -0.6446      2.00000
    298      -0.6199      2.00000
    299      -0.6186      2.00000
    300      -0.6035      2.00000
    301      -0.5772      2.00000
    302      -0.5654      2.00000
    303      -0.5561      2.00000
    304      -0.5280      2.00000
    305      -0.5237      2.00000
    306      -0.4885      2.00000
    307      -0.4697      2.00000
    308      -0.4649      2.00000
    309      -0.4570      2.00000
    310      -0.4301      2.00000
    311      -0.4110      2.00000
    312      -0.4022      2.00000
    313      -0.3670      2.00000
    314      -0.3632      2.00000
    315      -0.3501      2.00000
    316      -0.3339      2.00000
    317      -0.3229      2.00000
    318      -0.3149      2.00000
    319      -0.2975      2.00000
    320      -0.2788      2.00000
    321      -0.2755      2.00000
    322      -0.2440      2.00000
    323      -0.2406      2.00000
    324      -0.2384      2.00000
    325      -0.2168      2.00000
    326      -0.2059      2.00000
    327      -0.1728      2.00000
    328      -0.1555      2.00000
    329      -0.1378      2.00000
    330      -0.1365      2.00000
    331      -0.1308      2.00000
    332      -0.1166      2.00000
    333      -0.0724      2.00000
    334      -0.0595      2.00000
    335      -0.0351      2.00000
    336      -0.0215      2.00000
    337      -0.0039      2.00000
    338       0.0008      2.00000
    339       0.0269      2.00000
    340       0.0415      2.00000
    341       0.0617      2.00000
    342       0.0760      2.00000
    343       0.0882      2.00000
    344       0.1274      2.00000
    345       0.1578      2.00000
    346       0.1742      2.00000
    347       0.1777      2.00000
    348       0.2065      2.00000
    349       0.2235      2.00000
    350       0.2383      2.00000
    351       0.2540      2.00000
    352       0.2728      2.00000
    353       0.3023      2.00000
    354       0.3201      2.00000
    355       0.3302      2.00000
    356       0.3654      2.00000
    357       0.3913      2.00000
    358       0.4162      2.00000
    359       0.4391      2.00000
    360       0.4615      2.00000
    361       0.4828      2.00000
    362       0.5074      2.00000
    363       0.5317      2.00000
    364       0.5676      2.00000
    365       0.6231      2.00000
    366       0.6748      2.00000
    367       0.6851      2.00000
    368       0.7047      2.00000
    369       0.7081      2.00000
    370       0.7701      2.00000
    371       0.8248      2.00000
    372       0.8776      2.00000
    373       0.9269      2.00000
    374       0.9639      2.00000
    375       0.9912      2.00000
    376       1.0101      2.00000
    377       1.0434      2.00000
    378       1.0582      2.00000
    379       1.0781      2.00000
    380       1.0878      2.00000
    381       1.1167      2.00000
    382       1.1205      2.00000
    383       1.1364      2.00000
    384       1.1623      2.00000
    385       1.1865      2.00000
    386       1.1970      2.00000
    387       1.2142      2.00000
    388       1.2352      2.00000
    389       1.2570      2.00000
    390       1.2631      2.00000
    391       1.2739      2.00000
    392       1.2847      2.00000
    393       1.2914      2.00000
    394       1.3142      2.00000
    395       1.3273      2.00000
    396       1.3383      2.00000
    397       1.3578      2.00000
    398       1.3711      2.00000
    399       1.3963      2.00000
    400       1.3996      2.00000
    401       1.4079      2.00000
    402       1.4200      2.00000
    403       1.4311      2.00000
    404       1.4421      2.00000
    405       1.4619      2.00000
    406       1.4732      2.00000
    407       1.4767      2.00000
    408       1.4859      2.00000
    409       1.4955      2.00000
    410       1.5028      2.00000
    411       1.5434      2.00000
    412       1.5545      2.00000
    413       1.5717      2.00000
    414       1.5836      2.00000
    415       1.5982      2.00000
    416       1.6153      2.00000
    417       1.6270      2.00000
    418       1.6692      2.00000
    419       1.6773      2.00000
    420       1.7113      2.00000
    421       1.7279      2.00000
    422       1.7327      2.00000
    423       1.7434      2.00000
    424       1.7563      2.00000
    425       1.7720      2.00000
    426       1.7987      2.00000
    427       1.8279      2.00000
    428       1.8841      2.00000
    429       1.9159      2.00000
    430       1.9340      2.00000
    431       1.9964      2.00000
    432       2.0285      2.00000
    433       7.6357      0.00000
    434       7.9553      0.00000
    435       8.0691      0.00000
    436       8.1175      0.00000
    437       8.1634      0.00000
    438       8.1960      0.00000
    439       8.3087      0.00000
    440       8.3934      0.00000
    441       8.4020      0.00000
    442       8.4394      0.00000
    443       8.4674      0.00000
    444       8.4902      0.00000
    445       8.5231      0.00000
    446       8.5698      0.00000
    447       8.6101      0.00000
    448       8.6149      0.00000
    449       8.6481      0.00000
    450       8.7062      0.00000
    451       8.7379      0.00000
    452       8.7723      0.00000
    453       8.7876      0.00000
    454       8.8006      0.00000
    455       8.8141      0.00000
    456       8.8310      0.00000
    457       8.8548      0.00000
    458       8.9010      0.00000
    459       8.9160      0.00000
    460       8.9190      0.00000
    461       8.9467      0.00000
    462       8.9542      0.00000
    463       8.9761      0.00000
    464       8.9888      0.00000
    465       9.0289      0.00000
    466       9.0456      0.00000
    467       9.0698      0.00000
    468       9.0793      0.00000
    469       9.1034      0.00000
    470       9.1162      0.00000
    471       9.1246      0.00000
    472       9.1402      0.00000
    473       9.1611      0.00000
    474       9.1805      0.00000
    475       9.1938      0.00000
    476       9.2044      0.00000
    477       9.2401      0.00000
    478       9.2438      0.00000
    479       9.2549      0.00000
    480       9.2825      0.00000
    481       9.2857      0.00000
    482       9.2970      0.00000
    483       9.3160      0.00000
    484       9.3305      0.00000
    485       9.3392      0.00000
    486       9.3450      0.00000
    487       9.3595      0.00000
    488       9.3760      0.00000
    489       9.3845      0.00000
    490       9.4062      0.00000
    491       9.4265      0.00000
    492       9.4515      0.00000
    493       9.4590      0.00000
    494       9.4681      0.00000
    495       9.4836      0.00000
    496       9.5013      0.00000
    497       9.5144      0.00000
    498       9.5270      0.00000
    499       9.5439      0.00000
    500       9.5503      0.00000
    501       9.5717      0.00000
    502       9.5803      0.00000
    503       9.5862      0.00000
    504       9.5958      0.00000
    505       9.6133      0.00000
    506       9.6221      0.00000
    507       9.6410      0.00000
    508       9.6529      0.00000
    509       9.6541      0.00000
    510       9.6736      0.00000
    511       9.6843      0.00000
    512       9.6925      0.00000
    513       9.7140      0.00000
    514       9.7331      0.00000
    515       9.7563      0.00000
    516       9.7747      0.00000
    517       9.7911      0.00000
    518       9.7952      0.00000
    519       9.8013      0.00000
    520       9.8377      0.00000
    521       9.8531      0.00000
    522       9.8564      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3662      2.00000
      2     -36.2170      2.00000
      3     -36.1979      2.00000
      4     -36.1608      2.00000
      5     -36.1444      2.00000
      6     -36.0826      2.00000
      7     -36.0669      2.00000
      8     -36.0240      2.00000
      9     -35.9775      2.00000
     10     -35.9616      2.00000
     11     -35.9182      2.00000
     12     -35.8812      2.00000
     13     -35.8562      2.00000
     14     -35.8417      2.00000
     15     -35.8237      2.00000
     16     -35.8125      2.00000
     17     -35.7594      2.00000
     18     -35.7379      2.00000
     19     -35.6862      2.00000
     20     -35.6583      2.00000
     21     -35.6469      2.00000
     22     -35.5925      2.00000
     23     -35.5797      2.00000
     24     -35.5779      2.00000
     25     -35.5035      2.00000
     26     -35.5001      2.00000
     27     -35.4919      2.00000
     28     -35.4737      2.00000
     29     -35.4467      2.00000
     30     -35.4437      2.00000
     31     -18.6385      2.00000
     32     -18.5435      2.00000
     33     -18.5223      2.00000
     34     -18.4434      2.00000
     35     -18.3510      2.00000
     36     -18.3187      2.00000
     37     -18.2693      2.00000
     38     -18.2393      2.00000
     39     -18.1995      2.00000
     40     -18.1709      2.00000
     41     -18.1075      2.00000
     42     -18.0849      2.00000
     43     -18.0825      2.00000
     44     -18.0617      2.00000
     45     -18.0304      2.00000
     46     -18.0003      2.00000
     47     -17.9808      2.00000
     48     -17.9274      2.00000
     49     -17.8634      2.00000
     50     -17.6208      2.00000
     51     -17.5411      2.00000
     52     -17.5046      2.00000
     53     -17.4918      2.00000
     54     -17.4816      2.00000
     55     -17.4500      2.00000
     56     -17.3915      2.00000
     57     -17.3707      2.00000
     58     -17.3441      2.00000
     59     -17.3328      2.00000
     60     -17.3216      2.00000
     61     -17.3033      2.00000
     62     -17.2908      2.00000
     63     -17.2784      2.00000
     64     -17.2674      2.00000
     65     -17.2449      2.00000
     66     -17.2358      2.00000
     67     -17.2138      2.00000
     68     -17.2084      2.00000
     69     -17.1935      2.00000
     70     -17.1708      2.00000
     71     -17.1660      2.00000
     72     -17.1433      2.00000
     73     -17.1344      2.00000
     74     -17.1264      2.00000
     75     -17.1121      2.00000
     76     -17.1119      2.00000
     77     -17.0970      2.00000
     78     -17.0786      2.00000
     79     -17.0742      2.00000
     80     -17.0613      2.00000
     81     -17.0518      2.00000
     82     -17.0401      2.00000
     83     -17.0357      2.00000
     84     -17.0181      2.00000
     85     -17.0111      2.00000
     86     -16.9926      2.00000
     87     -16.9854      2.00000
     88     -16.9771      2.00000
     89     -16.9692      2.00000
     90     -16.9624      2.00000
     91     -16.9585      2.00000
     92     -16.9451      2.00000
     93     -16.9391      2.00000
     94     -16.9227      2.00000
     95     -16.9105      2.00000
     96     -16.9012      2.00000
     97     -16.8882      2.00000
     98     -16.8828      2.00000
     99     -16.8718      2.00000
    100     -16.8623      2.00000
    101     -16.8510      2.00000
    102     -16.8436      2.00000
    103     -16.8318      2.00000
    104     -16.8256      2.00000
    105     -16.8217      2.00000
    106     -16.8156      2.00000
    107     -16.7873      2.00000
    108     -16.7746      2.00000
    109     -16.7649      2.00000
    110     -16.7572      2.00000
    111     -16.7458      2.00000
    112     -16.7419      2.00000
    113     -16.7306      2.00000
    114     -16.7224      2.00000
    115     -16.7167      2.00000
    116     -16.7143      2.00000
    117     -16.7093      2.00000
    118     -16.6895      2.00000
    119     -16.6696      2.00000
    120     -16.6412      2.00000
    121     -16.6388      2.00000
    122     -16.6318      2.00000
    123     -16.6179      2.00000
    124     -16.6083      2.00000
    125     -16.5994      2.00000
    126     -16.5874      2.00000
    127     -16.5865      2.00000
    128     -16.5759      2.00000
    129     -16.5531      2.00000
    130     -16.5484      2.00000
    131     -16.5400      2.00000
    132     -16.5184      2.00000
    133     -16.4882      2.00000
    134     -16.4701      2.00000
    135     -16.4488      2.00000
    136     -16.4127      2.00000
    137     -16.3991      2.00000
    138     -16.3811      2.00000
    139     -16.3582      2.00000
    140     -15.7536      2.00000
    141     -15.6757      2.00000
    142     -15.6405      2.00000
    143     -15.6010      2.00000
    144     -15.5558      2.00000
    145     -15.5098      2.00000
    146     -15.4931      2.00000
    147     -15.4835      2.00000
    148     -15.4558      2.00000
    149     -15.4383      2.00000
    150     -15.4033      2.00000
    151     -15.3783      2.00000
    152     -15.3612      2.00000
    153     -15.3479      2.00000
    154     -15.3431      2.00000
    155     -15.3355      2.00000
    156     -15.3146      2.00000
    157     -15.2878      2.00000
    158     -15.2715      2.00000
    159     -15.2605      2.00000
    160     -15.2435      2.00000
    161     -15.2280      2.00000
    162     -15.2138      2.00000
    163     -15.1932      2.00000
    164     -15.1907      2.00000
    165     -15.1858      2.00000
    166     -15.1580      2.00000
    167     -15.1483      2.00000
    168     -15.1442      2.00000
    169     -15.1330      2.00000
    170     -15.1233      2.00000
    171     -15.0973      2.00000
    172     -15.0854      2.00000
    173     -15.0736      2.00000
    174     -15.0603      2.00000
    175     -15.0555      2.00000
    176     -15.0536      2.00000
    177     -15.0213      2.00000
    178     -15.0164      2.00000
    179     -15.0113      2.00000
    180     -14.9767      2.00000
    181     -14.9721      2.00000
    182     -14.9530      2.00000
    183     -14.9381      2.00000
    184     -14.9273      2.00000
    185     -14.9008      2.00000
    186     -14.8969      2.00000
    187     -14.8846      2.00000
    188     -14.8649      2.00000
    189     -14.8427      2.00000
    190     -14.8395      2.00000
    191     -14.8058      2.00000
    192     -14.7809      2.00000
    193     -14.7736      2.00000
    194     -14.7473      2.00000
    195     -14.6394      2.00000
    196     -14.6346      2.00000
    197     -14.5250      2.00000
    198     -14.4758      2.00000
    199      -6.1788      2.00000
    200      -5.3930      2.00000
    201      -5.2699      2.00000
    202      -5.1756      2.00000
    203      -5.1462      2.00000
    204      -5.0415      2.00000
    205      -5.0172      2.00000
    206      -5.0069      2.00000
    207      -4.9480      2.00000
    208      -4.9186      2.00000
    209      -4.9077      2.00000
    210      -4.8224      2.00000
    211      -4.7951      2.00000
    212      -4.7921      2.00000
    213      -4.7084      2.00000
    214      -4.6909      2.00000
    215      -4.6644      2.00000
    216      -4.6157      2.00000
    217      -4.5485      2.00000
    218      -3.5233      2.00000
    219      -3.3820      2.00000
    220      -3.3003      2.00000
    221      -3.2567      2.00000
    222      -3.1827      2.00000
    223      -3.1514      2.00000
    224      -3.1126      2.00000
    225      -3.0910      2.00000
    226      -3.0669      2.00000
    227      -3.0361      2.00000
    228      -3.0123      2.00000
    229      -2.9984      2.00000
    230      -2.9824      2.00000
    231      -2.9786      2.00000
    232      -2.9516      2.00000
    233      -2.9253      2.00000
    234      -2.8764      2.00000
    235      -2.8606      2.00000
    236      -2.8167      2.00000
    237      -2.8068      2.00000
    238      -2.7739      2.00000
    239      -2.7606      2.00000
    240      -2.7547      2.00000
    241      -2.7414      2.00000
    242      -2.7292      2.00000
    243      -2.7214      2.00000
    244      -2.6942      2.00000
    245      -2.6846      2.00000
    246      -2.6787      2.00000
    247      -2.6511      2.00000
    248      -2.6404      2.00000
    249      -2.6238      2.00000
    250      -2.5930      2.00000
    251      -2.5896      2.00000
    252      -2.5812      2.00000
    253      -2.5505      2.00000
    254      -2.5303      2.00000
    255      -2.5265      2.00000
    256      -2.5121      2.00000
    257      -2.4874      2.00000
    258      -2.4493      2.00000
    259      -2.4303      2.00000
    260      -2.4229      2.00000
    261      -2.4052      2.00000
    262      -2.3827      2.00000
    263      -2.3650      2.00000
    264      -2.3354      2.00000
    265      -2.3243      2.00000
    266      -2.2856      2.00000
    267      -2.2739      2.00000
    268      -2.2457      2.00000
    269      -2.2214      2.00000
    270      -2.2176      2.00000
    271      -2.1789      2.00000
    272      -2.1463      2.00000
    273      -2.1270      2.00000
    274      -2.0975      2.00000
    275      -2.0628      2.00000
    276      -1.9496      2.00000
    277      -1.6338      2.00000
    278      -1.3518      2.00000
    279      -1.2029      2.00000
    280      -1.0921      2.00000
    281      -1.0446      2.00000
    282      -1.0140      2.00000
    283      -0.9830      2.00000
    284      -0.9358      2.00000
    285      -0.9126      2.00000
    286      -0.8548      2.00000
    287      -0.8276      2.00000
    288      -0.8199      2.00000
    289      -0.7917      2.00000
    290      -0.7732      2.00000
    291      -0.7540      2.00000
    292      -0.7389      2.00000
    293      -0.7257      2.00000
    294      -0.7015      2.00000
    295      -0.6825      2.00000
    296      -0.6690      2.00000
    297      -0.6470      2.00000
    298      -0.6407      2.00000
    299      -0.6205      2.00000
    300      -0.6018      2.00000
    301      -0.5994      2.00000
    302      -0.5816      2.00000
    303      -0.5542      2.00000
    304      -0.5353      2.00000
    305      -0.5059      2.00000
    306      -0.4943      2.00000
    307      -0.4717      2.00000
    308      -0.4578      2.00000
    309      -0.4450      2.00000
    310      -0.4391      2.00000
    311      -0.4040      2.00000
    312      -0.3902      2.00000
    313      -0.3646      2.00000
    314      -0.3509      2.00000
    315      -0.3464      2.00000
    316      -0.3299      2.00000
    317      -0.3185      2.00000
    318      -0.3135      2.00000
    319      -0.2999      2.00000
    320      -0.2843      2.00000
    321      -0.2639      2.00000
    322      -0.2466      2.00000
    323      -0.2339      2.00000
    324      -0.2226      2.00000
    325      -0.2184      2.00000
    326      -0.1945      2.00000
    327      -0.1781      2.00000
    328      -0.1613      2.00000
    329      -0.1389      2.00000
    330      -0.1343      2.00000
    331      -0.1202      2.00000
    332      -0.1014      2.00000
    333      -0.0878      2.00000
    334      -0.0686      2.00000
    335      -0.0386      2.00000
    336      -0.0213      2.00000
    337      -0.0121      2.00000
    338       0.0021      2.00000
    339       0.0401      2.00000
    340       0.0525      2.00000
    341       0.0616      2.00000
    342       0.0909      2.00000
    343       0.0985      2.00000
    344       0.1225      2.00000
    345       0.1474      2.00000
    346       0.1799      2.00000
    347       0.1913      2.00000
    348       0.2017      2.00000
    349       0.2154      2.00000
    350       0.2391      2.00000
    351       0.2459      2.00000
    352       0.2741      2.00000
    353       0.2982      2.00000
    354       0.3238      2.00000
    355       0.3300      2.00000
    356       0.3709      2.00000
    357       0.3895      2.00000
    358       0.4191      2.00000
    359       0.4359      2.00000
    360       0.4651      2.00000
    361       0.4827      2.00000
    362       0.5097      2.00000
    363       0.5311      2.00000
    364       0.5656      2.00000
    365       0.6218      2.00000
    366       0.6697      2.00000
    367       0.6917      2.00000
    368       0.7035      2.00000
    369       0.7171      2.00000
    370       0.7928      2.00000
    371       0.8495      2.00000
    372       0.8888      2.00000
    373       0.9210      2.00000
    374       0.9349      2.00000
    375       0.9711      2.00000
    376       1.0016      2.00000
    377       1.0524      2.00000
    378       1.0761      2.00000
    379       1.0900      2.00000
    380       1.0940      2.00000
    381       1.0969      2.00000
    382       1.1123      2.00000
    383       1.1205      2.00000
    384       1.1447      2.00000
    385       1.1881      2.00000
    386       1.1931      2.00000
    387       1.2165      2.00000
    388       1.2282      2.00000
    389       1.2388      2.00000
    390       1.2689      2.00000
    391       1.2746      2.00000
    392       1.2882      2.00000
    393       1.3059      2.00000
    394       1.3219      2.00000
    395       1.3260      2.00000
    396       1.3288      2.00000
    397       1.3443      2.00000
    398       1.3622      2.00000
    399       1.3862      2.00000
    400       1.3956      2.00000
    401       1.4060      2.00000
    402       1.4090      2.00000
    403       1.4356      2.00000
    404       1.4419      2.00000
    405       1.4664      2.00000
    406       1.4738      2.00000
    407       1.4825      2.00000
    408       1.4858      2.00000
    409       1.5074      2.00000
    410       1.5151      2.00000
    411       1.5559      2.00000
    412       1.5644      2.00000
    413       1.5735      2.00000
    414       1.5854      2.00000
    415       1.5958      2.00000
    416       1.6182      2.00000
    417       1.6278      2.00000
    418       1.6467      2.00000
    419       1.6785      2.00000
    420       1.7075      2.00000
    421       1.7171      2.00000
    422       1.7304      2.00000
    423       1.7476      2.00000
    424       1.7619      2.00000
    425       1.7712      2.00000
    426       1.7972      2.00000
    427       1.8233      2.00000
    428       1.8884      2.00000
    429       1.9191      2.00000
    430       1.9340      2.00000
    431       1.9965      2.00000
    432       2.0254      2.00000
    433       7.5774      0.00000
    434       7.9533      0.00000
    435       8.0331      0.00000
    436       8.1134      0.00000
    437       8.1512      0.00000
    438       8.1751      0.00000
    439       8.3382      0.00000
    440       8.3600      0.00000
    441       8.4080      0.00000
    442       8.4259      0.00000
    443       8.4931      0.00000
    444       8.5105      0.00000
    445       8.5315      0.00000
    446       8.5775      0.00000
    447       8.6366      0.00000
    448       8.6484      0.00000
    449       8.6643      0.00000
    450       8.6719      0.00000
    451       8.7398      0.00000
    452       8.7514      0.00000
    453       8.7657      0.00000
    454       8.8008      0.00000
    455       8.8243      0.00000
    456       8.8266      0.00000
    457       8.8497      0.00000
    458       8.8723      0.00000
    459       8.9179      0.00000
    460       8.9240      0.00000
    461       8.9521      0.00000
    462       8.9755      0.00000
    463       8.9863      0.00000
    464       9.0050      0.00000
    465       9.0240      0.00000
    466       9.0448      0.00000
    467       9.0625      0.00000
    468       9.0957      0.00000
    469       9.0973      0.00000
    470       9.1236      0.00000
    471       9.1405      0.00000
    472       9.1615      0.00000
    473       9.1727      0.00000
    474       9.1857      0.00000
    475       9.1955      0.00000
    476       9.2183      0.00000
    477       9.2307      0.00000
    478       9.2437      0.00000
    479       9.2647      0.00000
    480       9.2811      0.00000
    481       9.2892      0.00000
    482       9.2963      0.00000
    483       9.3061      0.00000
    484       9.3214      0.00000
    485       9.3315      0.00000
    486       9.3558      0.00000
    487       9.3704      0.00000
    488       9.3763      0.00000
    489       9.4027      0.00000
    490       9.4251      0.00000
    491       9.4273      0.00000
    492       9.4345      0.00000
    493       9.4495      0.00000
    494       9.4659      0.00000
    495       9.4842      0.00000
    496       9.5015      0.00000
    497       9.5232      0.00000
    498       9.5336      0.00000
    499       9.5483      0.00000
    500       9.5636      0.00000
    501       9.5661      0.00000
    502       9.5731      0.00000
    503       9.5875      0.00000
    504       9.6092      0.00000
    505       9.6139      0.00000
    506       9.6344      0.00000
    507       9.6577      0.00000
    508       9.6641      0.00000
    509       9.6728      0.00000
    510       9.6808      0.00000
    511       9.7012      0.00000
    512       9.7210      0.00000
    513       9.7307      0.00000
    514       9.7425      0.00000
    515       9.7453      0.00000
    516       9.7637      0.00000
    517       9.7751      0.00000
    518       9.8029      0.00000
    519       9.8170      0.00000
    520       9.8362      0.00000
    521       9.8505      0.00000
    522       9.8527      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.084   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.084   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.46625-16736.98666-15833.25554    30.49232    23.49156     6.95575
  Hartree  5547.68859  5651.06665  6121.53115    10.92239    18.86835     6.90825
  E(xc)   -4053.92031 -4053.09405 -4048.89110     0.22448     0.13805     0.03411
  Local   -1860.06527 -2161.53611 -3502.57310   -30.22690   -44.55617   -14.61381
  n-local -2182.65435 -2181.11643 -2199.54881     1.05859     0.16863     0.29924
  augment  1164.26833  1162.42608  1166.41598    -0.89540     0.19643     0.01866
  Kinetic 15136.67119 15103.61924 15082.52699   -16.11128     1.73748     0.08471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.57458   -51.71780   -49.89095    -4.53581     0.04433    -0.31309
  in kB     -47.49978   -50.57345   -48.78701    -4.43544     0.04334    -0.30617
  external pressure =      -48.95 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.416E+01 0.100E+03   -.112E+03 0.530E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   -.751E-05 0.575E-05 -.392E-03
   0.102E+03 0.282E+01 0.106E+03   -.122E+03 0.439E+01 -.133E+03   0.196E+02 -.721E+01 0.268E+02   0.254E-03 0.365E-03 -.419E-03
   0.105E+03 0.717E+01 0.901E+02   -.122E+03 0.251E+01 -.116E+03   0.170E+02 -.968E+01 0.264E+02   0.234E-03 0.288E-03 0.986E-03
   -.910E+02 0.139E+01 -.961E+02   0.107E+03 -.124E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   -.551E-04 -.161E-03 0.297E-03
   -.108E+03 -.709E+01 -.111E+03   0.126E+03 -.160E+01 0.139E+03   -.176E+02 0.869E+01 -.282E+02   -.215E-03 -.966E-04 0.433E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.916E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   0.497E-04 -.468E-04 -.520E-03
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.674E+00 0.199E+02 0.267E+02   -.519E-04 -.169E-04 -.480E-03
   -.651E+02 0.860E+02 0.103E+03   0.685E+02 -.107E+03 -.129E+03   -.337E+01 0.210E+02 0.267E+02   -.235E-03 -.100E-03 -.548E-03
   -.673E+02 0.897E+02 0.816E+02   0.674E+02 -.110E+03 -.106E+03   -.145E-01 0.207E+02 0.248E+02   -.265E-03 0.268E-03 0.962E-03
   0.459E+02 -.772E+02 -.890E+02   -.443E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   -.125E-03 -.705E-04 0.204E-03
   0.702E+02 -.909E+02 -.110E+03   -.731E+02 0.112E+03 0.137E+03   0.289E+01 -.207E+02 -.273E+02   0.130E-03 -.308E-03 0.484E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.821E+00 -.198E+02 -.273E+02   -.158E-04 -.632E-04 -.549E-03
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.804E-04 -.123E-03 -.435E-03
   -.441E+02 -.900E+02 0.102E+03   0.615E+02 0.102E+03 -.129E+03   -.175E+02 -.117E+02 0.268E+02   -.261E-03 -.322E-03 -.350E-03
   -.507E+02 -.923E+02 0.971E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.105E+02 0.251E+02   -.733E-04 -.572E-03 0.947E-03
   0.430E+02 0.753E+02 -.102E+03   -.603E+02 -.836E+02 0.129E+03   0.173E+02 0.829E+01 -.269E+02   0.391E-04 -.129E-03 0.333E-03
   0.567E+02 0.857E+02 -.118E+03   -.727E+02 -.985E+02 0.143E+03   0.160E+02 0.128E+02 -.249E+02   -.417E-04 0.184E-03 0.351E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.962E+01 -.274E+02   -.763E-05 0.809E-04 -.388E-03
   -.928E+02 -.366E+01 0.101E+03   0.110E+03 -.568E+01 -.129E+03   -.176E+02 0.935E+01 0.272E+02   -.680E-04 -.156E-03 0.710E-03
   -.888E+02 0.643E+01 0.968E+02   0.106E+03 -.164E+02 -.125E+03   -.175E+02 0.996E+01 0.281E+02   0.877E-04 0.272E-03 -.141E-02
   -.917E+02 -.168E+01 0.101E+03   0.109E+03 -.794E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   -.774E-04 -.107E-03 0.347E-03
   0.874E+02 -.116E+01 -.101E+03   -.104E+03 0.119E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   -.354E-04 0.503E-05 0.508E-03
   0.849E+02 -.406E+01 -.924E+02   -.998E+02 0.157E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   0.198E-03 0.302E-03 -.186E-02
   0.878E+02 0.593E+00 -.992E+02   -.105E+03 0.999E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   0.885E-04 -.894E-05 0.851E-03
   0.524E+02 -.781E+02 0.102E+03   -.529E+02 0.981E+02 -.130E+03   0.528E+00 -.200E+02 0.273E+02   -.999E-04 -.106E-03 0.908E-03
   0.516E+02 -.732E+02 0.928E+02   -.516E+02 0.925E+02 -.121E+03   0.237E-01 -.193E+02 0.283E+02   -.395E-03 -.883E-04 -.132E-02
   0.469E+02 -.767E+02 0.104E+03   -.470E+02 0.962E+02 -.131E+03   0.158E+00 -.195E+02 0.267E+02   0.351E-04 -.112E-03 0.378E-03
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   0.141E-04 -.663E-04 0.509E-03
   -.507E+02 0.758E+02 -.840E+02   0.486E+02 -.947E+02 0.110E+03   0.214E+01 0.189E+02 -.262E+02   -.190E-03 -.812E-04 -.176E-02
   -.454E+02 0.701E+02 -.994E+02   0.448E+02 -.894E+02 0.128E+03   0.646E+00 0.193E+02 -.284E+02   0.126E-04 0.221E-04 0.863E-03
   0.398E+02 0.824E+02 0.102E+03   -.566E+02 -.933E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.230E-04 0.894E-04 0.672E-03
   0.510E+02 0.572E+02 0.914E+02   -.683E+02 -.617E+02 -.120E+03   0.174E+02 0.451E+01 0.288E+02   0.616E-04 -.489E-03 -.134E-02
   0.426E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.168E+02 0.960E+01 0.267E+02   -.494E-04 0.468E-04 0.419E-03
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.863E+01 -.271E+02   -.126E-03 -.665E-04 0.511E-03
   -.466E+02 -.606E+02 -.106E+03   0.632E+02 0.681E+02 0.133E+03   -.166E+02 -.749E+01 -.263E+02   -.340E-03 -.149E-02 -.161E-02
   -.405E+02 -.734E+02 -.984E+02   0.580E+02 0.812E+02 0.127E+03   -.176E+02 -.782E+01 -.283E+02   -.241E-04 0.108E-03 0.755E-03
   -.655E+02 -.238E+02 0.556E+00   0.912E+02 0.429E+02 -.474E+00   -.258E+02 -.191E+02 -.812E-01   0.799E-04 -.362E-04 -.245E-04
   -.673E+02 -.231E+02 0.277E+01   0.930E+02 0.433E+02 -.235E+01   -.256E+02 -.203E+02 -.413E+00   0.129E-03 -.256E-03 -.129E-02
   -.741E+02 -.195E+02 0.989E+01   0.100E+03 0.376E+02 -.105E+02   -.261E+02 -.182E+02 0.565E+00   -.346E-04 0.630E-04 0.125E-02
   0.668E+02 0.234E+02 0.261E+01   -.928E+02 -.420E+02 -.267E+01   0.260E+02 0.187E+02 0.623E-01   -.878E-04 -.969E-04 0.835E-03
   0.781E+02 0.173E+02 -.256E+01   -.102E+03 -.387E+02 0.224E+01   0.240E+02 0.214E+02 0.317E+00   -.144E-03 -.272E-03 -.619E-03
   0.615E+02 0.239E+02 -.653E+00   -.872E+02 -.431E+02 0.103E+01   0.257E+02 0.192E+02 -.377E+00   0.487E-05 -.397E-04 -.243E-03
   0.521E+02 -.410E+02 -.131E+01   -.816E+02 0.537E+02 0.144E+01   0.295E+02 -.127E+02 -.131E+00   -.228E-04 -.102E-03 -.645E-05
   0.534E+02 -.388E+02 0.270E+01   -.832E+02 0.514E+02 -.300E+01   0.298E+02 -.126E+02 0.307E+00   0.963E-04 -.361E-03 -.114E-02
   0.515E+02 -.414E+02 -.125E+00   -.806E+02 0.551E+02 0.976E+00   0.291E+02 -.137E+02 -.851E+00   0.316E-04 -.201E-03 0.115E-02
   -.512E+02 0.447E+02 0.132E+01   0.803E+02 -.575E+02 -.187E+01   -.291E+02 0.128E+02 0.552E+00   0.439E-05 0.271E-04 0.812E-03
   -.559E+02 0.227E+02 -.791E+01   0.862E+02 -.344E+02 0.786E+01   -.303E+02 0.117E+02 0.515E-01   0.945E-04 0.330E-05 -.725E-03
   -.517E+02 0.438E+02 0.138E+01   0.812E+02 -.565E+02 -.128E+01   -.295E+02 0.127E+02 -.997E-01   0.154E-04 0.308E-04 -.164E-03
   0.107E+02 0.666E+02 0.583E-02   -.695E+01 -.984E+02 0.941E-01   -.378E+01 0.319E+02 -.992E-01   -.354E-05 -.520E-04 0.778E-05
   -.569E+01 0.662E+02 -.511E+01   0.111E+02 -.985E+02 0.608E+01   -.537E+01 0.323E+02 -.971E+00   0.138E-03 0.808E-04 -.124E-02
   0.178E+02 0.700E+02 -.425E+01   -.146E+02 -.102E+03 0.526E+01   -.319E+01 0.317E+02 -.101E+01   0.118E-03 -.344E-04 0.119E-02
   -.934E+01 -.682E+02 -.161E+01   0.570E+01 0.100E+03 0.169E+01   0.364E+01 -.319E+02 -.807E-01   -.121E-03 -.425E-04 0.753E-03
   0.128E+02 -.574E+02 -.332E+01   -.196E+02 0.887E+02 0.296E+01   0.682E+01 -.313E+02 0.351E+00   -.739E-04 0.154E-03 -.686E-03
   -.953E+01 -.670E+02 0.329E+01   0.567E+01 0.988E+02 -.333E+01   0.386E+01 -.319E+02 0.386E-01   -.312E-05 0.119E-04 -.187E-03
   -.857E+02 0.131E+02 0.213E+01   0.114E+03 0.173E+01 -.280E+01   -.285E+02 -.148E+02 0.669E+00   -.470E-04 -.636E-04 -.169E-04
   -.784E+02 0.697E+01 0.193E+02   0.106E+03 0.871E+01 -.225E+02   -.276E+02 -.157E+02 0.322E+01   0.349E-04 0.494E-04 -.775E-03
   -.874E+02 0.126E+02 -.385E+01   0.116E+03 0.223E+01 0.394E+01   -.289E+02 -.148E+02 -.965E-01   0.269E-04 0.788E-04 0.110E-02
   0.840E+02 -.136E+02 0.281E+01   -.113E+03 -.124E+01 -.353E+01   0.285E+02 0.149E+02 0.726E+00   -.170E-04 -.115E-03 0.561E-03
   0.702E+02 0.693E+01 0.796E+00   -.969E+02 -.235E+02 -.108E+01   0.267E+02 0.166E+02 0.289E+00   0.542E-03 0.760E-04 -.886E-03
   0.854E+02 -.127E+02 0.675E+01   -.114E+03 -.213E+01 -.755E+01   0.283E+02 0.149E+02 0.800E+00   0.151E-04 -.789E-04 -.181E-03
   0.320E+02 -.810E+02 0.422E+01   -.590E+02 0.983E+02 -.514E+01   0.270E+02 -.172E+02 0.912E+00   -.685E-04 -.667E-04 -.574E-04
   0.417E+02 -.739E+02 0.910E+01   -.694E+02 0.904E+02 -.116E+02   0.277E+02 -.165E+02 0.247E+01   -.423E-03 -.117E-03 -.854E-03
   0.322E+02 -.847E+02 0.508E+01   -.594E+02 0.102E+03 -.592E+01   0.273E+02 -.177E+02 0.842E+00   -.143E-03 -.409E-04 0.119E-02
   -.352E+02 0.833E+02 0.209E+01   0.624E+02 -.101E+03 -.260E+01   -.272E+02 0.176E+02 0.509E+00   -.295E-04 -.424E-04 0.652E-03
   -.565E+02 0.574E+02 -.193E+02   0.847E+02 -.713E+02 0.211E+02   -.282E+02 0.139E+02 -.182E+01   -.152E-03 0.732E-04 -.751E-03
   -.316E+02 0.806E+02 0.253E+01   0.586E+02 -.979E+02 -.267E+01   -.270E+02 0.173E+02 0.135E+00   0.110E-05 -.331E-04 -.241E-03
   0.557E+02 0.674E+02 0.226E+01   -.571E+02 -.995E+02 -.309E+01   0.142E+01 0.321E+02 0.830E+00   -.705E-04 -.421E-05 -.376E-04
   0.574E+02 0.684E+02 0.104E+02   -.594E+02 -.100E+03 -.117E+02   0.193E+01 0.320E+02 0.127E+01   0.433E-04 -.271E-03 -.104E-02
   0.629E+02 0.685E+02 0.984E+01   -.651E+02 -.101E+03 -.114E+02   0.221E+01 0.321E+02 0.151E+01   0.128E-03 -.693E-04 0.125E-02
   -.547E+02 -.670E+02 0.467E+01   0.562E+02 0.990E+02 -.585E+01   -.147E+01 -.320E+02 0.119E+01   -.339E-06 -.315E-04 0.670E-03
   -.451E+02 -.626E+02 -.316E+02   0.459E+02 0.941E+02 0.380E+02   -.801E+00 -.316E+02 -.647E+01   0.175E-03 -.200E-04 -.770E-03
   -.532E+02 -.673E+02 0.947E+00   0.546E+02 0.992E+02 -.845E+00   -.135E+01 -.320E+02 -.102E+00   0.152E-04 0.190E-04 -.219E-03
   -.131E+00 0.176E+00 0.302E+02   0.100E+00 -.533E-01 -.631E+02   0.313E-01 -.121E+00 0.329E+02   -.338E-04 -.851E-05 -.774E-04
   -.208E+02 -.441E+02 0.322E+02   0.322E+02 0.702E+02 -.472E+02   -.114E+02 -.262E+02 0.149E+02   0.546E-03 0.152E-02 -.372E-02
   -.129E+00 0.168E+01 0.492E+02   -.346E+00 -.217E+01 -.817E+02   0.475E+00 0.497E+00 0.324E+02   -.889E-06 0.612E-05 0.115E-02
   0.391E-01 -.239E+01 0.226E+02   0.324E+00 0.342E+01 -.556E+02   -.361E+00 -.102E+01 0.330E+02   -.843E-04 -.426E-04 0.993E-03
   0.305E+02 0.681E+02 -.522E+02   -.422E+02 -.966E+02 0.669E+02   0.117E+02 0.286E+02 -.147E+02   0.674E-03 0.167E-02 0.892E-03
   0.711E-02 0.273E+00 0.299E+02   -.266E+00 -.550E+00 -.627E+02   0.259E+00 0.277E+00 0.328E+02   -.269E-04 0.226E-05 -.203E-03
   0.106E+03 0.452E+02 0.242E+01   -.104E+03 -.460E+02 -.244E+01   -.194E+01 0.818E+00 0.199E-01   0.588E-04 0.196E-03 0.126E-03
   0.114E+03 0.615E+02 0.145E+02   -.111E+03 -.608E+02 -.147E+02   -.271E+01 -.699E+00 0.227E+00   0.927E-04 -.211E-03 -.188E-02
   0.115E+03 0.347E+02 0.425E+02   -.113E+03 -.360E+02 -.409E+02   -.190E+01 0.132E+01 -.159E+01   0.330E-04 0.355E-03 0.165E-02
   -.105E+03 -.443E+02 -.290E+01   0.104E+03 0.451E+02 0.253E+01   0.189E+01 -.844E+00 0.365E+00   -.353E-04 0.405E-04 0.123E-02
   -.123E+03 -.596E+02 -.837E+01   0.120E+03 0.588E+02 0.939E+01   0.308E+01 0.779E+00 -.102E+01   -.565E-03 -.106E-02 -.842E-03
   -.107E+03 -.484E+02 0.106E+02   0.105E+03 0.491E+02 -.102E+02   0.200E+01 -.730E+00 -.440E+00   -.601E-04 -.588E-04 -.226E-03
   -.966E+02 0.704E+02 0.281E+01   0.962E+02 -.683E+02 -.283E+01   0.331E+00 -.211E+01 0.190E-01   0.304E-05 0.123E-04 0.104E-03
   -.101E+03 0.611E+02 0.606E+01   0.996E+02 -.591E+02 -.678E+01   0.103E+01 -.198E+01 0.717E+00   -.201E-03 0.323E-03 -.188E-02
   -.102E+03 0.712E+02 0.265E+02   0.102E+03 -.692E+02 -.255E+02   0.160E-01 -.201E+01 -.953E+00   -.260E-03 -.221E-04 0.198E-02
   0.932E+02 -.757E+02 -.327E+01   -.929E+02 0.736E+02 0.284E+01   -.261E+00 0.215E+01 0.429E+00   0.813E-04 0.172E-03 0.124E-02
   0.109E+03 -.474E+02 -.176E+02   -.107E+03 0.454E+02 0.177E+02   -.219E+01 0.204E+01 -.118E+00   0.306E-03 0.503E-03 -.994E-03
   0.928E+02 -.689E+02 0.113E+02   -.924E+02 0.668E+02 -.109E+02   -.346E+00 0.207E+01 -.421E+00   0.303E-04 0.318E-04 -.143E-03
   -.102E+02 -.118E+03 0.362E+01   0.863E+01 0.116E+03 -.363E+01   0.160E+01 0.132E+01 0.471E-02   0.108E-04 0.500E-04 0.385E-04
   0.196E+02 -.116E+03 -.143E+01   -.200E+02 0.113E+03 0.641E+00   0.341E+00 0.217E+01 0.797E+00   0.338E-04 -.140E-03 -.204E-02
   -.143E+02 -.124E+03 0.287E+02   0.124E+02 0.122E+03 -.280E+02   0.183E+01 0.119E+01 -.745E+00   0.423E-04 -.282E-03 0.206E-02
   0.106E+02 0.118E+03 -.656E+01   -.894E+01 -.116E+03 0.608E+01   -.167E+01 -.137E+01 0.479E+00   0.921E-04 0.566E-04 0.134E-02
   -.542E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.948E+00 -.259E+01 -.492E+00   -.277E-03 0.194E-03 -.976E-03
   0.119E+02 0.115E+03 0.115E+02   -.103E+02 -.114E+03 -.110E+02   -.160E+01 -.138E+01 -.480E+00   0.144E-04 0.101E-03 -.195E-03
   -.762E+01 0.366E+01 -.553E+02   0.773E+01 -.368E+01 0.550E+02   -.107E+00 0.194E-01 0.303E+00   0.227E-03 0.500E-04 -.109E-03
   0.191E+01 0.202E+02 -.461E+02   -.164E+01 -.202E+02 0.465E+02   -.275E+00 -.865E-02 -.436E+00   0.163E-03 -.105E-03 0.166E-02
   0.118E+00 0.310E+01 -.493E+02   -.715E-01 -.304E+01 0.496E+02   -.464E-01 -.648E-01 -.285E+00   0.812E-04 -.344E-04 -.665E-03
   0.117E+02 0.665E+01 0.444E+02   -.116E+02 -.642E+01 -.450E+02   -.150E+00 -.232E+00 0.596E+00   -.242E-03 0.132E-03 0.307E-03
   0.928E+01 -.137E+02 0.522E+02   -.955E+01 0.136E+02 -.515E+02   0.261E+00 0.739E-01 -.714E+00   -.467E-05 0.144E-03 0.109E-02
   0.109E+01 -.499E+00 0.545E+02   -.105E+01 0.477E+00 -.545E+02   -.447E-01 0.232E-01 0.220E-01   -.386E-04 0.737E-04 -.703E-03
   0.355E+01 -.358E+00 -.623E+02   -.346E+01 0.325E+00 0.620E+02   -.870E-01 0.330E-01 0.328E+00   -.798E-04 0.726E-04 0.122E-02
   0.719E+01 -.191E+02 -.553E+02   -.765E+01 0.189E+02 0.551E+02   0.460E+00 0.201E+00 0.252E+00   -.155E-03 0.197E-03 -.287E-02
   0.199E+01 0.431E+01 -.311E+02   -.188E+01 -.418E+01 0.322E+02   -.107E+00 -.131E+00 -.107E+01   -.496E-05 0.745E-04 0.837E-03
   -.604E+01 0.224E+01 0.436E+02   0.597E+01 -.224E+01 -.442E+02   0.700E-01 -.614E-02 0.565E+00   0.166E-03 0.564E-04 0.122E-02
   -.134E+02 -.909E+01 0.255E+02   0.132E+02 0.852E+01 -.267E+02   0.227E+00 0.575E+00 0.113E+01   0.364E-03 0.961E-04 -.266E-02
   0.338E+01 0.348E+01 0.729E+02   -.325E+01 -.341E+01 -.722E+02   -.125E+00 -.716E-01 -.668E+00   0.100E-04 -.627E-04 0.108E-02
   0.103E+02 0.412E+02 0.988E+00   -.113E+02 -.404E+02 -.885E+00   0.100E+01 -.746E+00 -.105E+00   -.206E-04 0.622E-05 0.198E-04
   0.689E+01 0.351E+02 0.684E+01   -.808E+01 -.347E+02 -.671E+01   0.119E+01 -.396E+00 -.132E+00   0.152E-03 0.225E-03 -.949E-03
   0.112E+02 0.426E+02 -.169E+01   -.122E+02 -.416E+02 0.218E+01   0.104E+01 -.963E+00 -.496E+00   0.134E-03 0.523E-04 0.945E-03
   -.849E+01 -.418E+02 0.196E+01   0.954E+01 0.409E+02 -.203E+01   -.105E+01 0.833E+00 0.738E-01   -.406E-04 -.514E-04 0.537E-03
   -.139E+02 -.320E+02 -.251E+01   0.157E+02 0.309E+02 0.245E+01   -.175E+01 0.104E+01 0.648E-01   0.153E-03 0.159E-03 -.609E-03
   -.858E+01 -.417E+02 0.322E+01   0.965E+01 0.409E+02 -.293E+01   -.107E+01 0.763E+00 -.296E+00   -.310E-05 -.241E-04 -.142E-03
   -.412E+02 -.131E+02 0.161E+01   0.411E+02 0.118E+02 -.151E+01   0.153E+00 0.130E+01 -.972E-01   0.290E-04 -.238E-04 -.113E-04
   -.438E+02 -.637E+01 0.643E+01   0.438E+02 0.547E+01 -.658E+01   0.156E-01 0.896E+00 0.154E+00   -.162E-03 -.142E-03 -.953E-03
   -.461E+02 -.176E+02 0.482E+00   0.455E+02 0.162E+02 0.160E+00   0.559E+00 0.148E+01 -.646E+00   -.816E-04 0.976E-04 0.964E-03
   0.425E+02 0.143E+02 0.399E+01   -.421E+02 -.130E+02 -.417E+01   -.345E+00 -.127E+01 0.174E+00   -.597E-04 -.667E-04 0.576E-03
   0.463E+02 0.627E+00 -.726E+01   -.464E+02 0.137E+01 0.703E+01   0.209E-01 -.200E+01 0.247E+00   -.224E-03 -.154E-03 -.519E-03
   0.402E+02 0.121E+02 0.289E+01   -.401E+02 -.108E+02 -.261E+01   -.130E+00 -.128E+01 -.283E+00   0.121E-04 -.512E-04 -.168E-03
   0.316E+02 -.285E+02 0.303E+00   -.305E+02 0.290E+02 -.200E+00   -.113E+01 -.506E+00 -.105E+00   -.471E-04 -.398E-04 0.941E-05
   0.249E+02 -.232E+02 -.184E+00   -.244E+02 0.239E+02 -.684E+00   -.512E+00 -.714E+00 0.866E+00   -.532E-04 -.485E-03 -.888E-03
   0.326E+02 -.279E+02 0.392E+01   -.315E+02 0.283E+02 -.331E+01   -.113E+01 -.397E+00 -.615E+00   0.523E-05 -.133E-03 0.934E-03
   -.309E+02 0.279E+02 -.805E-01   0.296E+02 -.284E+02 -.714E-01   0.123E+01 0.555E+00 0.150E+00   0.412E-04 -.521E-05 0.563E-03
   -.169E+02 0.180E+02 -.166E+02   0.167E+02 -.182E+02 0.149E+02   0.265E+00 0.204E+00 0.171E+01   0.722E-04 -.149E-03 -.497E-03
   -.305E+02 0.296E+02 0.299E+01   0.294E+02 -.301E+02 -.260E+01   0.115E+01 0.528E+00 -.394E+00   -.531E-06 0.391E-04 -.108E-03
   0.825E+00 0.988E+00 -.780E+02   -.911E+00 -.122E+01 0.858E+02   0.866E-01 0.229E+00 -.784E+01   -.762E-05 0.396E-05 0.597E-04
   -.123E+02 -.212E+02 -.338E+02   0.144E+02 0.263E+02 0.371E+02   -.210E+01 -.510E+01 -.335E+01   0.703E-04 0.194E-03 0.282E-04
   -.328E+00 -.378E+00 -.755E+02   0.379E+00 0.438E+00 0.834E+02   -.505E-01 -.600E-01 -.785E+01   -.273E-05 0.266E-05 -.664E-04
   -.965E-02 0.340E+00 -.750E+02   0.107E-01 -.369E+00 0.828E+02   -.420E-03 0.292E-01 -.786E+01   -.355E-05 0.271E-05 0.954E-04
   -.152E+01 -.646E+01 0.508E+02   0.167E+01 0.705E+01 -.575E+02   -.160E+00 -.602E+00 0.660E+01   0.580E-04 0.168E-03 -.468E-03
   -.770E+00 -.414E+00 -.713E+02   0.859E+00 0.494E+00 0.792E+02   -.883E-01 -.788E-01 -.787E+01   -.462E-05 -.273E-05 0.150E-03
   0.199E+02 0.417E+02 -.312E+02   -.226E+02 -.480E+02 0.345E+02   0.270E+01 0.628E+01 -.332E+01   -.724E-05 0.372E-04 -.443E-03
 -----------------------------------------------------------------------------------------------
   -.140E+00 -.122E+01 -.977E+02   0.504E-12 -.284E-13 -.995E-13   0.143E+00 0.122E+01 0.977E+02   -.389E-03 -.761E-03 -.259E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84569      0.68210      0.43312         0.000268      0.001600      0.000497
      2.71744      0.59430      7.40984        -0.001583     -0.000101      0.000796
      2.89463      0.69381     14.24614        -0.001828      0.000627      0.001763
      1.87345      7.54406      6.39530         0.001723      0.002751      0.001201
      1.99793      7.58372     13.29076        -0.001313      0.002556     -0.006096
      1.86960      7.54922     20.22120        -0.000754      0.000931      0.000710
      7.54971      2.10940      0.43811         0.001148      0.000354      0.000584
      7.62643      2.08255      7.38532         0.003607      0.001436      0.003174
      7.48978      2.11071     14.26821         0.000733     -0.001947      0.002552
     -2.65599      6.12082      6.36933         0.000909      0.002090      0.002440
     -2.85067      6.21916     13.26123        -0.002155     -0.003655     -0.007360
     -2.70300      6.13158     20.21455         0.000083      0.000665      0.000092
      3.94391      5.47246      0.44128         0.000449      0.001056      0.000922
      3.97441      5.55478      7.38298         0.002141     -0.001718     -0.000797
      3.95488      5.47457     14.28763         0.000079      0.003636      0.000979
      0.82645      2.87747      6.41916         0.001765      0.003040     -0.000531
      0.77750      2.42874     13.07096         0.003912     -0.002026     -0.005976
      0.82390      2.83812     20.20043         0.000483     -0.001001      0.000019
      1.94206      7.59625      3.89602        -0.001084      0.003116      0.003743
      1.97707      7.55632     10.79750        -0.007922     -0.006814     -0.006610
      1.94677      7.58710     17.72283         0.000319      0.001516      0.001865
      2.90617      0.72439      2.93490        -0.001041      0.002754      0.003929
      2.96479      0.74972      9.88872        -0.000994     -0.001461     -0.002337
      2.87777      0.72514     16.75139        -0.001944      0.003027      0.004648
     -2.74305      6.14573      3.87350         0.002516     -0.000532      0.001800
     -2.73544      6.12901     10.77731         0.006613     -0.001614     -0.006772
     -2.75062      6.13901     17.71212        -0.000174     -0.000545      0.000774
      7.46742      2.15058      2.93840         0.000221      0.000714      0.002049
      7.36691      2.22690      9.86063         0.002027      0.000452     -0.001325
      7.47878      2.18221     16.76571        -0.002611     -0.000933      0.004618
      0.82773      2.76815      3.91294         0.001758      0.001230      0.002143
      0.86282      3.00875     10.65677         0.001406      0.000860     -0.000985
      0.82667      2.82861     17.69478         0.001137      0.000844      0.001094
      3.95427      5.38443      2.94228         0.001767      0.000897      0.002004
      3.94416      5.44971      9.88374        -0.000248      0.001261     -0.002471
      3.94159      5.32054     16.78324         0.001016     -0.002246      0.001050
     -0.83985      4.02063      1.68575        -0.000094      0.000280      0.000771
     -0.89428      4.07757      8.60370        -0.000268      0.002162      0.002204
     -0.82066      4.00307     15.45066        -0.001174     -0.002957      0.001801
      5.62165      4.25938      5.13487         0.000515      0.000116      0.000050
      5.69076      4.18010     12.04646        -0.001241     -0.001209     -0.003546
      5.62565      4.24282     18.97175        -0.000708     -0.000383      0.001008
      1.70996      5.52068      1.69297         0.001909      0.000936      0.001136
      1.72109      5.56397      8.60344         0.003537     -0.000085     -0.000936
      1.71257      5.55202     15.52262         0.003902      0.000131      0.001385
      3.05996      2.72433      5.15659         0.001932      0.000677      0.000214
      3.06956      2.69659     11.99260         0.001442      0.000057     -0.001760
      3.06390      2.74478     18.94874         0.001459      0.000148     -0.000034
     -0.85693      6.99229      1.68279         0.000384      0.003566      0.000759
     -0.84807      6.98438      8.63761         0.000655     -0.000532     -0.001294
     -0.86843      6.99479     15.51928        -0.002091      0.004226      0.001794
      5.65193      1.28833      5.15180         0.001156      0.002809      0.001972
      5.65610      1.25507     12.03730        -0.001244      0.000176     -0.002014
      5.63960      1.28093     18.95650        -0.000396      0.002164      0.000827
      5.02904      1.03169      1.64346         0.000595      0.001965      0.000626
      4.98845      1.04166      8.46506        -0.003041      0.001200     -0.000730
      5.03866      1.03018     15.50208        -0.000326      0.000778     -0.000522
     -0.24767      7.25126      5.10371         0.000372      0.002260      0.002200
     -0.16056      7.19252     12.06022        -0.002791      0.002248      0.007009
     -0.24661      7.24024     18.91384         0.000291      0.001252      0.000308
      6.15130      3.83444      1.63389         0.000040      0.001036     -0.000092
      6.12215      3.84188      8.44728         0.001006     -0.000492      0.000288
      6.15401      3.86803     15.45674        -0.000640      0.000759     -0.001848
     -1.36550      4.41302      5.08904         0.000656      0.001069      0.000844
     -1.34876      4.52812     12.13095        -0.001854     -0.001168      0.004829
     -1.36864      4.43246     18.94187        -0.000169      0.000185      0.001300
      3.15272      3.40034      1.64169         0.000649     -0.000646      0.000718
      3.16611      3.45034      8.54632         0.001532      0.002000      0.001088
      3.09834      3.39459     15.41039        -0.000253      0.000490     -0.002212
      1.62449      4.85188      5.10232         0.001262      0.000842     -0.000514
      1.60508      4.75141     12.28660        -0.002460     -0.002969      0.001318
      1.61504      4.86294     18.94575         0.000379     -0.001061      0.000783
      4.77760      8.26799      1.91492         0.000449      0.000925      0.002769
      4.72098      8.19936      9.14227        -0.029086     -0.071824      0.015833
      4.76579      8.26509     15.85978        -0.000371     -0.000104      0.006926
      4.78035      8.25768      5.36402         0.001315      0.000952     -0.006988
      0.06513      0.21203     11.82745        -0.008873     -0.014284      0.004044
      4.77658      8.26466     19.16369         0.000120      0.000339      0.000990
      1.19376      2.06707      1.66305         0.000095      0.000898     -0.000494
      1.18333      2.03926      8.56530         0.001307      0.005672     -0.003444
      1.16864      2.02035     15.51381        -0.000753     -0.000039     -0.001060
      3.57676      6.19731      5.10150         0.000534      0.001210     -0.001481
      3.55914      6.13289     12.12530        -0.001299      0.002040      0.000956
      3.57390      6.19080     18.96705         0.000091      0.000181     -0.000354
      2.38598      8.27056      1.66326         0.000408      0.000654     -0.000035
      7.09644      0.02744      8.54270        -0.002900     -0.000584      0.002938
      7.18675      0.01014     15.54637        -0.000283     -0.000833     -0.000676
     -2.38621      8.26827      5.09152         0.000999      0.000911     -0.000533
     -2.17803      8.24426     12.05108        -0.005109     -0.000548      0.003251
     -2.37743      8.26978     18.95976         0.000349      0.000250      0.000037
      5.96982      6.19689      1.65781         0.000765      0.000756     -0.000171
     -3.43437      6.18299      8.51473         0.005753     -0.001963      0.002254
      5.94212      6.22450     15.53699         0.000491      0.000499     -0.001260
      8.35738      2.05360      5.09721         0.000487      0.000843      0.000054
      7.98447      2.26386     12.05047         0.001344     -0.004601      0.003602
      8.35385      2.07103     18.96233        -0.000163      0.000281      0.000019
      0.01603      5.51645      6.83697         0.001288     -0.000168     -0.000076
      0.00809      5.58135     13.85697        -0.001188     -0.000810      0.002943
      0.00288      5.52285     20.69478         0.000582      0.001209      0.000196
      4.75578      2.79139      6.78592        -0.000123      0.003021      0.000313
      4.74211      2.73421     13.78556        -0.000155     -0.000442     -0.000723
      4.77200      2.75019     20.66558         0.000016      0.000701     -0.000027
      4.78069      2.75510      3.38184         0.001276      0.000930     -0.000439
      4.75803      2.74653     10.25579         0.000514     -0.001235      0.001477
      4.77445      2.78445     17.25583         0.000451      0.000418     -0.000945
     -0.00306      5.51658      3.37102         0.000234      0.001568     -0.000443
      0.05069      5.44777     10.30905        -0.000201      0.002384      0.003630
     -0.00291      5.49251     17.24489        -0.000292      0.000044     -0.000055
      3.67643      0.25013      1.67282         0.002846     -0.003499     -0.002876
      3.65630      0.23564      8.59339        -0.002968      0.005284      0.001268
      3.68301      0.25646     15.51727         0.001861     -0.006111     -0.004100
      1.10753      8.02762      5.13103         0.003074      0.000651     -0.001882
      1.17565      8.00250     12.04549        -0.004231     -0.001103      0.009471
      1.10586      8.02234     18.95649         0.000913     -0.001845     -0.000066
      7.50264      3.05076      1.67302         0.002338      0.002007     -0.000552
      7.47938      3.07922      8.56305         0.003634     -0.004604      0.002664
      7.49156      3.06734     15.49805         0.003100      0.002667     -0.003446
     -2.70687      5.21051      5.10997         0.001965      0.000227     -0.005588
     -2.73731      5.25458     12.05391         0.004710     -0.000400      0.012493
     -2.72067      5.21563     18.96344         0.000979      0.001583     -0.000047
      3.15538      4.96240      1.67892        -0.001547      0.003008     -0.001958
      3.16945      5.01370      8.59295        -0.004783     -0.003120     -0.003588
      3.14091      4.95270     15.50937        -0.005863      0.001407     -0.001573
      1.61492      3.28970      5.14325        -0.002948      0.001775     -0.001603
      1.61116      3.21937     11.99606        -0.004381     -0.002283      0.001891
      1.61676      3.29986     18.95085        -0.001511      0.001753     -0.002021
      4.76964      8.22919      6.34123         0.000856     -0.000224      0.003825
      0.39978      1.04083     12.32131        -0.003934     -0.008768     -0.008462
     -4.76895      8.27232     20.14249         0.000278      0.000467     -0.000582
      4.77778      8.26428      2.89321         0.000575      0.000828     -0.000503
      0.10126      0.33061     10.81292        -0.005175     -0.009667     -0.018853
     -4.77488      8.27540     16.83938         0.000192      0.000693     -0.003154
      4.37181      7.38067      9.56868         0.024596      0.055175     -0.027700
 -----------------------------------------------------------------------------------
    total drift:                                0.002259      0.004489     -0.007133


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70478349 eV

  energy  without entropy=     -941.70478349  energy(sigma->0) =     -941.70478349
 
 d Force = 0.2531175E-02[ 0.166E-02, 0.341E-02]  d Energy = 0.2572069E-02-0.409E-04
 d Force = 0.8016198E+00[ 0.778E+00, 0.825E+00]  d Ewald  = 0.8026931E+00-0.107E-02


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.57458     -4.53581     -0.31309
     -4.53581    -51.71780      0.04433
     -0.31309      0.04433    -49.89095
  FORCES: max atom, RMS     0.079091    0.010164
  FORCE total and by dimension    0.117223    0.071824
  Stress total and by dimension   86.975142   51.717804
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.663E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.6593
 eigenvalue spectrum of G is  4.2300  0.1677  3.5801


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


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

 real space projection operators:
  total allocation   :      61455.38 KBytes
  max/ min on nodes  :       5759.44       4791.71

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.70: real time   14.77


----------------------------------------- Iteration   29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.50: real time    1.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.62

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2589586E-01  (-0.1214763E+01)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8871237 magnetization 

 Broyden mixing:
  rms(total) = 0.67027E-01    rms(broyden)= 0.66573E-01
  rms(prec ) = 0.68528E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.35099243
  -Hartree energ DENC   =    -17320.91634926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94138638
  PAW double counting   =    101775.49312959  -101772.05368445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.86077774
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67888745 eV

  energy without entropy =     -941.67888745  energy(sigma->0) =     -941.67888745


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




----------------------------------------- Iteration   29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2572483E-01  (-0.2877199E-01)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8883373 magnetization 

 Broyden mixing:
  rms(total) = 0.35691E-01    rms(broyden)= 0.35577E-01
  rms(prec ) = 0.37260E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9405
  0.9405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.35099243
  -Hartree energ DENC   =    -17320.66287084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.92325824
  PAW double counting   =    101783.76430245  -101780.33903922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8042.10767096
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70461228 eV

  energy without entropy =     -941.70461228  energy(sigma->0) =     -941.70461228


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




----------------------------------------- Iteration   29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  5011
 total energy-change (2. order) : 0.2135957E-02  (-0.8289944E-03)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8866263 magnetization 

 Broyden mixing:
  rms(total) = 0.22536E-01    rms(broyden)= 0.22521E-01
  rms(prec ) = 0.23567E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6235
  1.0226  2.2244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.35099243
  -Hartree energ DENC   =    -17320.95140079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94123703
  PAW double counting   =    101782.96077252  -101779.53659861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.83389451
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70247632 eV

  energy without entropy =     -941.70247632  energy(sigma->0) =     -941.70247632


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




----------------------------------------- Iteration   29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4259
 total energy-change (2. order) : 0.4002573E-03  (-0.6554314E-03)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841093 magnetization 

 Broyden mixing:
  rms(total) = 0.70068E-02    rms(broyden)= 0.69968E-02
  rms(prec ) = 0.74469E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4051
  2.2426  0.9863  0.9863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.35099243
  -Hartree energ DENC   =    -17321.22826521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95660691
  PAW double counting   =    101781.02772976  -101777.59410481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.58145076
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70207606 eV

  energy without entropy =     -941.70207606  energy(sigma->0) =     -941.70207606


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




----------------------------------------- Iteration   29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.09: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.51

 eigenvalue-minimisations  :  6164
 total energy-change (2. order) : 0.1776750E-03  (-0.4010490E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8842642 magnetization 

 Broyden mixing:
  rms(total) = 0.27368E-02    rms(broyden)= 0.27355E-02
  rms(prec ) = 0.29060E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3927
  2.3304  1.1650  1.1650  0.9107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.35099243
  -Hartree energ DENC   =    -17321.13619176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94973769
  PAW double counting   =    101780.61463032  -101777.17627668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67120600
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70189839 eV

  energy without entropy =     -941.70189839  energy(sigma->0) =     -941.70189839


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




----------------------------------------- Iteration   29(   6)  ---------------------------------------


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

 eigenvalue-minimisations  :  6691
 total energy-change (2. order) :-0.1376757E-06  (-0.1695648E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8845032 magnetization 

 Broyden mixing:
  rms(total) = 0.13602E-02    rms(broyden)= 0.13586E-02
  rms(prec ) = 0.14550E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4632
  2.5019  1.0328  1.0328  1.3743  1.3743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.35099243
  -Hartree energ DENC   =    -17321.10269028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94692362
  PAW double counting   =    101780.16079013  -101776.71741354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.70691651
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70189853 eV

  energy without entropy =     -941.70189853  energy(sigma->0) =     -941.70189853


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




----------------------------------------- Iteration   29(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.51

 eigenvalue-minimisations  :  6182
 total energy-change (2. order) :-0.4187663E-05  (-0.8336614E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841863 magnetization 

 Broyden mixing:
  rms(total) = 0.12697E-02    rms(broyden)= 0.12692E-02
  rms(prec ) = 0.13626E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4428
  2.5876  2.0745  0.9850  0.9850  1.0125  1.0125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.35099243
  -Hartree energ DENC   =    -17321.14108687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94931030
  PAW double counting   =    101780.25316761  -101776.80670632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67399548
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70190271 eV

  energy without entropy =     -941.70190271  energy(sigma->0) =     -941.70190271


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




----------------------------------------- Iteration   29(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.06: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  5984
 total energy-change (2. order) : 0.2531684E-05  (-0.3487136E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8843024 magnetization 

 Broyden mixing:
  rms(total) = 0.19454E-03    rms(broyden)= 0.19329E-03
  rms(prec ) = 0.21685E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4368
  2.5929  1.7170  1.7170  1.1063  0.9183  1.0029  1.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.35099243
  -Hartree energ DENC   =    -17321.12493198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94799590
  PAW double counting   =    101780.15106358  -101776.70187457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.69156115
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70190018 eV

  energy without entropy =     -941.70190018  energy(sigma->0) =     -941.70190018


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




----------------------------------------- Iteration   29(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.64: real time    0.64
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    1.00

 eigenvalue-minimisations  :  3214
 total energy-change (2. order) :-0.1550361E-06  (-0.3865843E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8843024 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.35099243
  -Hartree energ DENC   =    -17321.12843441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94816431
  PAW double counting   =    101780.14980922  -101776.70010840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.68873910
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70190034 eV

  energy without entropy =     -941.70190034  energy(sigma->0) =     -941.70190034


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




 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 -71.2501       2 -71.6348       3 -71.5796       4 -71.3769       5 -71.7981
       6 -71.2418       7 -71.2395       8 -71.6227       9 -71.6103      10 -71.4146
      11 -71.7494      12 -71.2560      13 -71.2526      14 -71.5223      15 -71.5897
      16 -71.3794      17 -72.0825      18 -71.2407      19 -71.3369      20 -71.8040
      21 -71.3057      22 -71.2370      23 -71.6493      24 -71.4497      25 -71.3493
      26 -71.7210      27 -71.3158      28 -71.2280      29 -71.7099      30 -71.4324
      31 -71.3384      32 -71.7509      33 -71.3190      34 -71.2389      35 -71.7205
      36 -71.4493      37 -71.4659      38 -71.8171      39 -71.7820      40 -71.6133
      41 -72.0420      42 -71.5180      43 -71.4719      44 -71.7556      45 -71.7440
      46 -71.6194      47 -71.9687      48 -71.5145      49 -71.4705      50 -71.8210
      51 -71.7735      52 -71.5901      53 -72.1135      54 -71.5017      55 -71.4469
      56 -71.8705      57 -71.7108      58 -71.5652      59 -72.1255      60 -71.4868
      61 -71.4425      62 -71.8271      63 -71.6988      64 -71.5616      65 -72.0510
      66 -71.4974      67 -71.4524      68 -71.7802      69 -71.7361      70 -71.5775
      71 -72.0467      72 -71.4921      73 -70.9230      74 -71.4997      75 -71.0889
      76 -71.0854      77 -73.4291      78 -70.9737      79 -44.3488      80 -44.9338
      81 -44.6929      82 -44.4517      83 -45.2578      84 -44.3768      85 -44.3185
      86 -44.7471      87 -44.5237      88 -44.4645      89 -44.9459      90 -44.3794
      91 -44.3203      92 -44.8251      93 -44.5344      94 -44.4505      95 -45.0773
      96 -44.3684      97 -44.8667      98 -44.9009      99 -44.6451     100 -44.7198
     101 -45.0318     102 -44.5676     103 -44.7128     104 -45.0863     105 -44.8087
     106 -44.6188     107 -45.0455     108 -44.7260     109 -86.2856     110 -86.6731
     111 -86.5544     112 -86.4007     113 -86.8797     114 -86.3204     115 -86.2811
     116 -86.6686     117 -86.5625     118 -86.4183     119 -86.8151     120 -86.3312
     121 -86.2889     122 -86.6389     123 -86.5625     124 -86.4165     125 -86.9018
     126 -86.3286     127 -35.8411     128 -36.6695     129 -35.6912     130 -35.6510
     131 -36.3637     132 -35.7170     133 -36.2540
 
 
 
 E-fermi :   2.2563     XC(G=0): -10.0015     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3716      2.00000
      2     -36.2218      2.00000
      3     -36.1968      2.00000
      4     -36.1594      2.00000
      5     -36.1472      2.00000
      6     -36.0858      2.00000
      7     -36.0467      2.00000
      8     -36.0341      2.00000
      9     -35.9750      2.00000
     10     -35.9489      2.00000
     11     -35.9182      2.00000
     12     -35.8746      2.00000
     13     -35.8527      2.00000
     14     -35.8443      2.00000
     15     -35.8204      2.00000
     16     -35.8119      2.00000
     17     -35.7593      2.00000
     18     -35.7351      2.00000
     19     -35.6869      2.00000
     20     -35.6604      2.00000
     21     -35.6502      2.00000
     22     -35.5885      2.00000
     23     -35.5764      2.00000
     24     -35.5742      2.00000
     25     -35.5041      2.00000
     26     -35.5010      2.00000
     27     -35.4930      2.00000
     28     -35.4714      2.00000
     29     -35.4457      2.00000
     30     -35.4429      2.00000
     31     -18.6255      2.00000
     32     -18.5627      2.00000
     33     -18.5396      2.00000
     34     -18.4061      2.00000
     35     -18.3661      2.00000
     36     -18.2985      2.00000
     37     -18.2737      2.00000
     38     -18.2387      2.00000
     39     -18.2339      2.00000
     40     -18.1683      2.00000
     41     -18.1348      2.00000
     42     -18.0860      2.00000
     43     -18.0744      2.00000
     44     -18.0678      2.00000
     45     -18.0120      2.00000
     46     -18.0053      2.00000
     47     -17.9804      2.00000
     48     -17.8986      2.00000
     49     -17.8958      2.00000
     50     -17.6708      2.00000
     51     -17.5632      2.00000
     52     -17.5167      2.00000
     53     -17.5094      2.00000
     54     -17.4722      2.00000
     55     -17.4309      2.00000
     56     -17.4117      2.00000
     57     -17.3934      2.00000
     58     -17.3572      2.00000
     59     -17.3414      2.00000
     60     -17.3189      2.00000
     61     -17.2988      2.00000
     62     -17.2923      2.00000
     63     -17.2826      2.00000
     64     -17.2610      2.00000
     65     -17.2417      2.00000
     66     -17.2335      2.00000
     67     -17.1960      2.00000
     68     -17.1755      2.00000
     69     -17.1751      2.00000
     70     -17.1597      2.00000
     71     -17.1545      2.00000
     72     -17.1475      2.00000
     73     -17.1375      2.00000
     74     -17.1341      2.00000
     75     -17.1158      2.00000
     76     -17.1021      2.00000
     77     -17.0877      2.00000
     78     -17.0784      2.00000
     79     -17.0599      2.00000
     80     -17.0552      2.00000
     81     -17.0511      2.00000
     82     -17.0301      2.00000
     83     -17.0151      2.00000
     84     -17.0086      2.00000
     85     -17.0066      2.00000
     86     -16.9876      2.00000
     87     -16.9815      2.00000
     88     -16.9755      2.00000
     89     -16.9651      2.00000
     90     -16.9621      2.00000
     91     -16.9547      2.00000
     92     -16.9459      2.00000
     93     -16.9412      2.00000
     94     -16.9279      2.00000
     95     -16.9104      2.00000
     96     -16.9020      2.00000
     97     -16.8841      2.00000
     98     -16.8768      2.00000
     99     -16.8707      2.00000
    100     -16.8584      2.00000
    101     -16.8442      2.00000
    102     -16.8420      2.00000
    103     -16.8299      2.00000
    104     -16.8268      2.00000
    105     -16.8173      2.00000
    106     -16.8094      2.00000
    107     -16.8006      2.00000
    108     -16.7881      2.00000
    109     -16.7803      2.00000
    110     -16.7578      2.00000
    111     -16.7492      2.00000
    112     -16.7385      2.00000
    113     -16.7164      2.00000
    114     -16.7145      2.00000
    115     -16.7120      2.00000
    116     -16.7069      2.00000
    117     -16.6927      2.00000
    118     -16.6901      2.00000
    119     -16.6736      2.00000
    120     -16.6614      2.00000
    121     -16.6463      2.00000
    122     -16.6332      2.00000
    123     -16.6118      2.00000
    124     -16.6077      2.00000
    125     -16.6021      2.00000
    126     -16.5891      2.00000
    127     -16.5789      2.00000
    128     -16.5755      2.00000
    129     -16.5556      2.00000
    130     -16.5540      2.00000
    131     -16.5402      2.00000
    132     -16.5004      2.00000
    133     -16.4987      2.00000
    134     -16.4680      2.00000
    135     -16.4311      2.00000
    136     -16.4305      2.00000
    137     -16.4129      2.00000
    138     -16.3652      2.00000
    139     -16.3570      2.00000
    140     -15.7505      2.00000
    141     -15.6843      2.00000
    142     -15.6731      2.00000
    143     -15.6418      2.00000
    144     -15.5599      2.00000
    145     -15.5061      2.00000
    146     -15.4692      2.00000
    147     -15.4628      2.00000
    148     -15.4413      2.00000
    149     -15.4380      2.00000
    150     -15.4093      2.00000
    151     -15.3823      2.00000
    152     -15.3514      2.00000
    153     -15.3473      2.00000
    154     -15.3443      2.00000
    155     -15.3331      2.00000
    156     -15.3281      2.00000
    157     -15.2926      2.00000
    158     -15.2702      2.00000
    159     -15.2655      2.00000
    160     -15.2360      2.00000
    161     -15.2068      2.00000
    162     -15.1932      2.00000
    163     -15.1894      2.00000
    164     -15.1842      2.00000
    165     -15.1823      2.00000
    166     -15.1633      2.00000
    167     -15.1466      2.00000
    168     -15.1343      2.00000
    169     -15.1280      2.00000
    170     -15.1197      2.00000
    171     -15.1021      2.00000
    172     -15.0991      2.00000
    173     -15.0776      2.00000
    174     -15.0704      2.00000
    175     -15.0697      2.00000
    176     -15.0203      2.00000
    177     -15.0059      2.00000
    178     -15.0038      2.00000
    179     -14.9841      2.00000
    180     -14.9754      2.00000
    181     -14.9719      2.00000
    182     -14.9429      2.00000
    183     -14.9386      2.00000
    184     -14.9335      2.00000
    185     -14.9295      2.00000
    186     -14.9040      2.00000
    187     -14.8786      2.00000
    188     -14.8725      2.00000
    189     -14.8421      2.00000
    190     -14.8393      2.00000
    191     -14.8374      2.00000
    192     -14.7760      2.00000
    193     -14.7715      2.00000
    194     -14.7566      2.00000
    195     -14.6576      2.00000
    196     -14.6392      2.00000
    197     -14.5373      2.00000
    198     -14.4707      2.00000
    199      -6.2083      2.00000
    200      -5.4882      2.00000
    201      -5.2170      2.00000
    202      -5.1763      2.00000
    203      -5.1668      2.00000
    204      -5.1049      2.00000
    205      -5.0144      2.00000
    206      -4.9948      2.00000
    207      -4.9566      2.00000
    208      -4.9089      2.00000
    209      -4.8986      2.00000
    210      -4.8264      2.00000
    211      -4.7750      2.00000
    212      -4.7612      2.00000
    213      -4.6785      2.00000
    214      -4.6717      2.00000
    215      -4.6571      2.00000
    216      -4.6039      2.00000
    217      -4.6024      2.00000
    218      -3.3630      2.00000
    219      -3.3194      2.00000
    220      -3.2896      2.00000
    221      -3.2286      2.00000
    222      -3.1518      2.00000
    223      -3.1001      2.00000
    224      -3.0830      2.00000
    225      -3.0561      2.00000
    226      -3.0520      2.00000
    227      -2.9782      2.00000
    228      -2.9667      2.00000
    229      -2.9589      2.00000
    230      -2.9297      2.00000
    231      -2.9169      2.00000
    232      -2.9010      2.00000
    233      -2.8744      2.00000
    234      -2.8576      2.00000
    235      -2.8529      2.00000
    236      -2.8337      2.00000
    237      -2.8139      2.00000
    238      -2.7979      2.00000
    239      -2.7849      2.00000
    240      -2.7749      2.00000
    241      -2.7654      2.00000
    242      -2.7503      2.00000
    243      -2.7290      2.00000
    244      -2.7109      2.00000
    245      -2.6760      2.00000
    246      -2.6604      2.00000
    247      -2.6431      2.00000
    248      -2.6384      2.00000
    249      -2.6268      2.00000
    250      -2.6158      2.00000
    251      -2.6002      2.00000
    252      -2.5922      2.00000
    253      -2.5500      2.00000
    254      -2.5280      2.00000
    255      -2.5171      2.00000
    256      -2.5113      2.00000
    257      -2.4950      2.00000
    258      -2.4780      2.00000
    259      -2.4623      2.00000
    260      -2.4541      2.00000
    261      -2.3971      2.00000
    262      -2.3824      2.00000
    263      -2.3772      2.00000
    264      -2.3583      2.00000
    265      -2.3535      2.00000
    266      -2.3319      2.00000
    267      -2.3082      2.00000
    268      -2.2953      2.00000
    269      -2.2883      2.00000
    270      -2.2085      2.00000
    271      -2.2042      2.00000
    272      -2.1986      2.00000
    273      -2.1789      2.00000
    274      -2.1749      2.00000
    275      -2.1717      2.00000
    276      -1.9479      2.00000
    277      -1.6410      2.00000
    278      -1.3335      2.00000
    279      -1.2687      2.00000
    280      -1.2451      2.00000
    281      -1.0755      2.00000
    282      -1.0663      2.00000
    283      -1.0115      2.00000
    284      -0.9613      2.00000
    285      -0.9195      2.00000
    286      -0.9145      2.00000
    287      -0.8825      2.00000
    288      -0.8662      2.00000
    289      -0.8502      2.00000
    290      -0.8260      2.00000
    291      -0.7593      2.00000
    292      -0.7510      2.00000
    293      -0.7173      2.00000
    294      -0.7124      2.00000
    295      -0.6790      2.00000
    296      -0.6513      2.00000
    297      -0.6415      2.00000
    298      -0.6258      2.00000
    299      -0.6083      2.00000
    300      -0.5891      2.00000
    301      -0.5742      2.00000
    302      -0.5640      2.00000
    303      -0.5541      2.00000
    304      -0.5365      2.00000
    305      -0.5184      2.00000
    306      -0.4961      2.00000
    307      -0.4535      2.00000
    308      -0.4361      2.00000
    309      -0.4129      2.00000
    310      -0.4075      2.00000
    311      -0.4025      2.00000
    312      -0.3905      2.00000
    313      -0.3855      2.00000
    314      -0.3770      2.00000
    315      -0.3707      2.00000
    316      -0.3530      2.00000
    317      -0.3194      2.00000
    318      -0.3102      2.00000
    319      -0.2945      2.00000
    320      -0.2844      2.00000
    321      -0.2675      2.00000
    322      -0.2594      2.00000
    323      -0.2320      2.00000
    324      -0.2277      2.00000
    325      -0.1929      2.00000
    326      -0.1845      2.00000
    327      -0.1353      2.00000
    328      -0.1292      2.00000
    329      -0.1204      2.00000
    330      -0.1133      2.00000
    331      -0.1023      2.00000
    332      -0.0970      2.00000
    333      -0.0762      2.00000
    334      -0.0648      2.00000
    335      -0.0362      2.00000
    336      -0.0072      2.00000
    337       0.0002      2.00000
    338       0.0204      2.00000
    339       0.0611      2.00000
    340       0.0724      2.00000
    341       0.0934      2.00000
    342       0.1460      2.00000
    343       0.1535      2.00000
    344       0.1606      2.00000
    345       0.1745      2.00000
    346       0.2075      2.00000
    347       0.2205      2.00000
    348       0.2268      2.00000
    349       0.2608      2.00000
    350       0.2659      2.00000
    351       0.2707      2.00000
    352       0.2739      2.00000
    353       0.2826      2.00000
    354       0.3080      2.00000
    355       0.3604      2.00000
    356       0.3666      2.00000
    357       0.3749      2.00000
    358       0.3895      2.00000
    359       0.3996      2.00000
    360       0.4307      2.00000
    361       0.4375      2.00000
    362       0.4438      2.00000
    363       0.5066      2.00000
    364       0.5103      2.00000
    365       0.5559      2.00000
    366       0.6335      2.00000
    367       0.6363      2.00000
    368       0.7361      2.00000
    369       0.7667      2.00000
    370       0.7916      2.00000
    371       0.8816      2.00000
    372       0.9045      2.00000
    373       0.9244      2.00000
    374       0.9804      2.00000
    375       0.9960      2.00000
    376       1.0054      2.00000
    377       1.0247      2.00000
    378       1.0324      2.00000
    379       1.0620      2.00000
    380       1.0632      2.00000
    381       1.0898      2.00000
    382       1.1075      2.00000
    383       1.1321      2.00000
    384       1.1543      2.00000
    385       1.1655      2.00000
    386       1.1725      2.00000
    387       1.1899      2.00000
    388       1.1979      2.00000
    389       1.2080      2.00000
    390       1.2295      2.00000
    391       1.2510      2.00000
    392       1.2767      2.00000
    393       1.2824      2.00000
    394       1.2996      2.00000
    395       1.3073      2.00000
    396       1.3113      2.00000
    397       1.3333      2.00000
    398       1.3597      2.00000
    399       1.3975      2.00000
    400       1.4136      2.00000
    401       1.4259      2.00000
    402       1.4395      2.00000
    403       1.4478      2.00000
    404       1.4672      2.00000
    405       1.4709      2.00000
    406       1.4754      2.00000
    407       1.4969      2.00000
    408       1.5109      2.00000
    409       1.5207      2.00000
    410       1.5580      2.00000
    411       1.5658      2.00000
    412       1.5743      2.00000
    413       1.6011      2.00000
    414       1.6105      2.00000
    415       1.6238      2.00000
    416       1.6392      2.00000
    417       1.6582      2.00000
    418       1.6864      2.00000
    419       1.7049      2.00000
    420       1.7236      2.00000
    421       1.7275      2.00000
    422       1.7576      2.00000
    423       1.7632      2.00000
    424       1.8223      2.00000
    425       1.8288      2.00000
    426       1.8446      2.00000
    427       1.8984      2.00000
    428       1.8994      2.00000
    429       1.9242      2.00000
    430       1.9749      2.00000
    431       1.9808      2.00000
    432       1.9943      2.00000
    433       7.0270      0.00000
    434       7.6771      0.00000
    435       7.7348      0.00000
    436       8.1199      0.00000
    437       8.1601      0.00000
    438       8.2584      0.00000
    439       8.3571      0.00000
    440       8.4179      0.00000
    441       8.4345      0.00000
    442       8.4880      0.00000
    443       8.5144      0.00000
    444       8.5447      0.00000
    445       8.5689      0.00000
    446       8.5914      0.00000
    447       8.6101      0.00000
    448       8.6404      0.00000
    449       8.7008      0.00000
    450       8.7069      0.00000
    451       8.7353      0.00000
    452       8.7506      0.00000
    453       8.7710      0.00000
    454       8.8033      0.00000
    455       8.8385      0.00000
    456       8.8529      0.00000
    457       8.8812      0.00000
    458       8.8913      0.00000
    459       8.9195      0.00000
    460       8.9288      0.00000
    461       8.9331      0.00000
    462       8.9375      0.00000
    463       8.9637      0.00000
    464       8.9720      0.00000
    465       8.9878      0.00000
    466       8.9962      0.00000
    467       9.0313      0.00000
    468       9.0495      0.00000
    469       9.0740      0.00000
    470       9.1051      0.00000
    471       9.1337      0.00000
    472       9.1794      0.00000
    473       9.1908      0.00000
    474       9.2108      0.00000
    475       9.2161      0.00000
    476       9.2289      0.00000
    477       9.2330      0.00000
    478       9.2611      0.00000
    479       9.2707      0.00000
    480       9.2907      0.00000
    481       9.2974      0.00000
    482       9.3028      0.00000
    483       9.3128      0.00000
    484       9.3264      0.00000
    485       9.3552      0.00000
    486       9.3824      0.00000
    487       9.3899      0.00000
    488       9.4163      0.00000
    489       9.4319      0.00000
    490       9.4427      0.00000
    491       9.4624      0.00000
    492       9.4672      0.00000
    493       9.4795      0.00000
    494       9.4833      0.00000
    495       9.5046      0.00000
    496       9.5166      0.00000
    497       9.5258      0.00000
    498       9.5534      0.00000
    499       9.5615      0.00000
    500       9.5871      0.00000
    501       9.6109      0.00000
    502       9.6168      0.00000
    503       9.6255      0.00000
    504       9.6392      0.00000
    505       9.6527      0.00000
    506       9.6640      0.00000
    507       9.6777      0.00000
    508       9.6789      0.00000
    509       9.6880      0.00000
    510       9.7159      0.00000
    511       9.7221      0.00000
    512       9.7328      0.00000
    513       9.7598      0.00000
    514       9.7628      0.00000
    515       9.7797      0.00000
    516       9.7967      0.00000
    517       9.8047      0.00000
    518       9.8085      0.00000
    519       9.8276      0.00000
    520       9.8446      0.00000
    521       9.8508      0.00000
    522       9.8693      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3716      2.00000
      2     -36.2218      2.00000
      3     -36.1968      2.00000
      4     -36.1594      2.00000
      5     -36.1472      2.00000
      6     -36.0858      2.00000
      7     -36.0467      2.00000
      8     -36.0341      2.00000
      9     -35.9750      2.00000
     10     -35.9489      2.00000
     11     -35.9182      2.00000
     12     -35.8746      2.00000
     13     -35.8527      2.00000
     14     -35.8443      2.00000
     15     -35.8204      2.00000
     16     -35.8119      2.00000
     17     -35.7593      2.00000
     18     -35.7351      2.00000
     19     -35.6869      2.00000
     20     -35.6604      2.00000
     21     -35.6502      2.00000
     22     -35.5885      2.00000
     23     -35.5764      2.00000
     24     -35.5741      2.00000
     25     -35.5041      2.00000
     26     -35.5010      2.00000
     27     -35.4930      2.00000
     28     -35.4714      2.00000
     29     -35.4457      2.00000
     30     -35.4429      2.00000
     31     -18.6559      2.00000
     32     -18.5851      2.00000
     33     -18.4993      2.00000
     34     -18.4335      2.00000
     35     -18.3525      2.00000
     36     -18.3252      2.00000
     37     -18.2679      2.00000
     38     -18.2423      2.00000
     39     -18.2019      2.00000
     40     -18.1600      2.00000
     41     -18.1062      2.00000
     42     -18.0843      2.00000
     43     -18.0757      2.00000
     44     -18.0525      2.00000
     45     -18.0278      2.00000
     46     -18.0082      2.00000
     47     -17.9759      2.00000
     48     -17.9202      2.00000
     49     -17.8664      2.00000
     50     -17.6273      2.00000
     51     -17.5966      2.00000
     52     -17.5051      2.00000
     53     -17.4885      2.00000
     54     -17.4654      2.00000
     55     -17.4484      2.00000
     56     -17.4305      2.00000
     57     -17.3836      2.00000
     58     -17.3612      2.00000
     59     -17.3311      2.00000
     60     -17.3169      2.00000
     61     -17.3077      2.00000
     62     -17.2783      2.00000
     63     -17.2685      2.00000
     64     -17.2553      2.00000
     65     -17.2336      2.00000
     66     -17.2241      2.00000
     67     -17.2072      2.00000
     68     -17.2042      2.00000
     69     -17.1794      2.00000
     70     -17.1634      2.00000
     71     -17.1557      2.00000
     72     -17.1480      2.00000
     73     -17.1393      2.00000
     74     -17.1321      2.00000
     75     -17.1185      2.00000
     76     -17.1126      2.00000
     77     -17.1055      2.00000
     78     -17.0779      2.00000
     79     -17.0679      2.00000
     80     -17.0584      2.00000
     81     -17.0568      2.00000
     82     -17.0327      2.00000
     83     -17.0283      2.00000
     84     -17.0180      2.00000
     85     -17.0040      2.00000
     86     -16.9901      2.00000
     87     -16.9836      2.00000
     88     -16.9792      2.00000
     89     -16.9700      2.00000
     90     -16.9627      2.00000
     91     -16.9519      2.00000
     92     -16.9430      2.00000
     93     -16.9374      2.00000
     94     -16.9286      2.00000
     95     -16.9158      2.00000
     96     -16.9014      2.00000
     97     -16.8904      2.00000
     98     -16.8795      2.00000
     99     -16.8597      2.00000
    100     -16.8465      2.00000
    101     -16.8434      2.00000
    102     -16.8378      2.00000
    103     -16.8358      2.00000
    104     -16.8237      2.00000
    105     -16.8205      2.00000
    106     -16.8096      2.00000
    107     -16.7995      2.00000
    108     -16.7750      2.00000
    109     -16.7694      2.00000
    110     -16.7655      2.00000
    111     -16.7511      2.00000
    112     -16.7416      2.00000
    113     -16.7335      2.00000
    114     -16.7248      2.00000
    115     -16.7176      2.00000
    116     -16.7142      2.00000
    117     -16.7045      2.00000
    118     -16.6820      2.00000
    119     -16.6665      2.00000
    120     -16.6551      2.00000
    121     -16.6313      2.00000
    122     -16.6279      2.00000
    123     -16.6106      2.00000
    124     -16.6057      2.00000
    125     -16.6013      2.00000
    126     -16.5875      2.00000
    127     -16.5850      2.00000
    128     -16.5729      2.00000
    129     -16.5596      2.00000
    130     -16.5512      2.00000
    131     -16.5387      2.00000
    132     -16.5136      2.00000
    133     -16.4871      2.00000
    134     -16.4731      2.00000
    135     -16.4444      2.00000
    136     -16.4160      2.00000
    137     -16.3976      2.00000
    138     -16.3786      2.00000
    139     -16.3598      2.00000
    140     -15.7457      2.00000
    141     -15.6963      2.00000
    142     -15.6765      2.00000
    143     -15.6024      2.00000
    144     -15.5506      2.00000
    145     -15.5136      2.00000
    146     -15.4940      2.00000
    147     -15.4777      2.00000
    148     -15.4396      2.00000
    149     -15.4164      2.00000
    150     -15.4090      2.00000
    151     -15.3878      2.00000
    152     -15.3769      2.00000
    153     -15.3577      2.00000
    154     -15.3380      2.00000
    155     -15.3240      2.00000
    156     -15.3124      2.00000
    157     -15.2889      2.00000
    158     -15.2716      2.00000
    159     -15.2582      2.00000
    160     -15.2355      2.00000
    161     -15.2207      2.00000
    162     -15.2128      2.00000
    163     -15.1999      2.00000
    164     -15.1894      2.00000
    165     -15.1794      2.00000
    166     -15.1553      2.00000
    167     -15.1520      2.00000
    168     -15.1451      2.00000
    169     -15.1285      2.00000
    170     -15.1212      2.00000
    171     -15.0962      2.00000
    172     -15.0810      2.00000
    173     -15.0705      2.00000
    174     -15.0635      2.00000
    175     -15.0593      2.00000
    176     -15.0513      2.00000
    177     -15.0255      2.00000
    178     -15.0138      2.00000
    179     -15.0071      2.00000
    180     -14.9798      2.00000
    181     -14.9642      2.00000
    182     -14.9555      2.00000
    183     -14.9402      2.00000
    184     -14.9269      2.00000
    185     -14.9012      2.00000
    186     -14.8979      2.00000
    187     -14.8776      2.00000
    188     -14.8654      2.00000
    189     -14.8437      2.00000
    190     -14.8387      2.00000
    191     -14.8046      2.00000
    192     -14.7851      2.00000
    193     -14.7689      2.00000
    194     -14.7472      2.00000
    195     -14.6432      2.00000
    196     -14.6291      2.00000
    197     -14.5262      2.00000
    198     -14.4751      2.00000
    199      -6.2184      2.00000
    200      -5.3777      2.00000
    201      -5.2793      2.00000
    202      -5.1934      2.00000
    203      -5.1254      2.00000
    204      -5.0494      2.00000
    205      -5.0276      2.00000
    206      -4.9972      2.00000
    207      -4.9505      2.00000
    208      -4.9160      2.00000
    209      -4.9061      2.00000
    210      -4.8234      2.00000
    211      -4.8024      2.00000
    212      -4.7791      2.00000
    213      -4.7147      2.00000
    214      -4.6855      2.00000
    215      -4.6673      2.00000
    216      -4.6147      2.00000
    217      -4.5474      2.00000
    218      -3.5760      2.00000
    219      -3.4321      2.00000
    220      -3.3379      2.00000
    221      -3.2559      2.00000
    222      -3.1583      2.00000
    223      -3.1459      2.00000
    224      -3.1206      2.00000
    225      -3.1059      2.00000
    226      -3.0742      2.00000
    227      -3.0306      2.00000
    228      -3.0048      2.00000
    229      -2.9779      2.00000
    230      -2.9748      2.00000
    231      -2.9503      2.00000
    232      -2.9223      2.00000
    233      -2.9078      2.00000
    234      -2.8733      2.00000
    235      -2.8438      2.00000
    236      -2.8310      2.00000
    237      -2.8126      2.00000
    238      -2.7975      2.00000
    239      -2.7667      2.00000
    240      -2.7599      2.00000
    241      -2.7497      2.00000
    242      -2.7409      2.00000
    243      -2.7183      2.00000
    244      -2.7048      2.00000
    245      -2.6821      2.00000
    246      -2.6706      2.00000
    247      -2.6486      2.00000
    248      -2.6219      2.00000
    249      -2.6091      2.00000
    250      -2.6031      2.00000
    251      -2.5837      2.00000
    252      -2.5609      2.00000
    253      -2.5429      2.00000
    254      -2.5305      2.00000
    255      -2.5174      2.00000
    256      -2.5144      2.00000
    257      -2.4953      2.00000
    258      -2.4499      2.00000
    259      -2.4370      2.00000
    260      -2.4017      2.00000
    261      -2.3902      2.00000
    262      -2.3830      2.00000
    263      -2.3654      2.00000
    264      -2.3335      2.00000
    265      -2.3196      2.00000
    266      -2.2892      2.00000
    267      -2.2661      2.00000
    268      -2.2422      2.00000
    269      -2.2275      2.00000
    270      -2.2218      2.00000
    271      -2.1801      2.00000
    272      -2.1468      2.00000
    273      -2.1264      2.00000
    274      -2.0989      2.00000
    275      -2.0660      2.00000
    276      -1.9480      2.00000
    277      -1.6348      2.00000
    278      -1.3195      2.00000
    279      -1.1968      2.00000
    280      -1.0779      2.00000
    281      -1.0722      2.00000
    282      -1.0133      2.00000
    283      -0.9731      2.00000
    284      -0.9485      2.00000
    285      -0.9189      2.00000
    286      -0.8677      2.00000
    287      -0.8254      2.00000
    288      -0.8108      2.00000
    289      -0.8097      2.00000
    290      -0.7735      2.00000
    291      -0.7696      2.00000
    292      -0.7420      2.00000
    293      -0.7169      2.00000
    294      -0.7121      2.00000
    295      -0.6756      2.00000
    296      -0.6653      2.00000
    297      -0.6582      2.00000
    298      -0.6327      2.00000
    299      -0.6160      2.00000
    300      -0.6031      2.00000
    301      -0.5905      2.00000
    302      -0.5733      2.00000
    303      -0.5535      2.00000
    304      -0.5299      2.00000
    305      -0.5141      2.00000
    306      -0.4886      2.00000
    307      -0.4822      2.00000
    308      -0.4541      2.00000
    309      -0.4459      2.00000
    310      -0.4240      2.00000
    311      -0.3945      2.00000
    312      -0.3941      2.00000
    313      -0.3691      2.00000
    314      -0.3658      2.00000
    315      -0.3553      2.00000
    316      -0.3283      2.00000
    317      -0.3198      2.00000
    318      -0.3140      2.00000
    319      -0.3040      2.00000
    320      -0.2945      2.00000
    321      -0.2631      2.00000
    322      -0.2426      2.00000
    323      -0.2363      2.00000
    324      -0.2274      2.00000
    325      -0.2178      2.00000
    326      -0.2057      2.00000
    327      -0.1799      2.00000
    328      -0.1594      2.00000
    329      -0.1534      2.00000
    330      -0.1332      2.00000
    331      -0.1267      2.00000
    332      -0.1081      2.00000
    333      -0.0753      2.00000
    334      -0.0615      2.00000
    335      -0.0517      2.00000
    336      -0.0163      2.00000
    337       0.0022      2.00000
    338       0.0101      2.00000
    339       0.0336      2.00000
    340       0.0406      2.00000
    341       0.0533      2.00000
    342       0.0808      2.00000
    343       0.0912      2.00000
    344       0.1133      2.00000
    345       0.1513      2.00000
    346       0.1576      2.00000
    347       0.1953      2.00000
    348       0.2066      2.00000
    349       0.2165      2.00000
    350       0.2311      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2923      2.00000
    354       0.3220      2.00000
    355       0.3276      2.00000
    356       0.3701      2.00000
    357       0.4049      2.00000
    358       0.4134      2.00000
    359       0.4462      2.00000
    360       0.4612      2.00000
    361       0.4763      2.00000
    362       0.5145      2.00000
    363       0.5356      2.00000
    364       0.5700      2.00000
    365       0.6223      2.00000
    366       0.6709      2.00000
    367       0.6902      2.00000
    368       0.7059      2.00000
    369       0.7112      2.00000
    370       0.7415      2.00000
    371       0.8235      2.00000
    372       0.8914      2.00000
    373       0.9171      2.00000
    374       0.9528      2.00000
    375       0.9808      2.00000
    376       0.9855      2.00000
    377       1.0447      2.00000
    378       1.0649      2.00000
    379       1.0693      2.00000
    380       1.0875      2.00000
    381       1.1098      2.00000
    382       1.1210      2.00000
    383       1.1332      2.00000
    384       1.1674      2.00000
    385       1.1957      2.00000
    386       1.2109      2.00000
    387       1.2184      2.00000
    388       1.2372      2.00000
    389       1.2466      2.00000
    390       1.2616      2.00000
    391       1.2696      2.00000
    392       1.2809      2.00000
    393       1.2952      2.00000
    394       1.3160      2.00000
    395       1.3211      2.00000
    396       1.3275      2.00000
    397       1.3485      2.00000
    398       1.3685      2.00000
    399       1.3928      2.00000
    400       1.4025      2.00000
    401       1.4068      2.00000
    402       1.4234      2.00000
    403       1.4421      2.00000
    404       1.4520      2.00000
    405       1.4595      2.00000
    406       1.4605      2.00000
    407       1.4846      2.00000
    408       1.4987      2.00000
    409       1.5076      2.00000
    410       1.5144      2.00000
    411       1.5570      2.00000
    412       1.5595      2.00000
    413       1.5825      2.00000
    414       1.5858      2.00000
    415       1.6003      2.00000
    416       1.6144      2.00000
    417       1.6245      2.00000
    418       1.6452      2.00000
    419       1.6768      2.00000
    420       1.7082      2.00000
    421       1.7215      2.00000
    422       1.7412      2.00000
    423       1.7469      2.00000
    424       1.7603      2.00000
    425       1.7684      2.00000
    426       1.7978      2.00000
    427       1.8280      2.00000
    428       1.8813      2.00000
    429       1.9217      2.00000
    430       1.9336      2.00000
    431       1.9932      2.00000
    432       2.0285      2.00000
    433       7.6088      0.00000
    434       7.9568      0.00000
    435       8.0506      0.00000
    436       8.1064      0.00000
    437       8.1884      0.00000
    438       8.2146      0.00000
    439       8.2907      0.00000
    440       8.3921      0.00000
    441       8.4066      0.00000
    442       8.4511      0.00000
    443       8.4769      0.00000
    444       8.5081      0.00000
    445       8.5466      0.00000
    446       8.6028      0.00000
    447       8.6055      0.00000
    448       8.6446      0.00000
    449       8.6530      0.00000
    450       8.6729      0.00000
    451       8.6995      0.00000
    452       8.7506      0.00000
    453       8.7717      0.00000
    454       8.8025      0.00000
    455       8.8073      0.00000
    456       8.8199      0.00000
    457       8.8476      0.00000
    458       8.8672      0.00000
    459       8.8887      0.00000
    460       8.9150      0.00000
    461       8.9214      0.00000
    462       8.9688      0.00000
    463       8.9876      0.00000
    464       8.9992      0.00000
    465       9.0180      0.00000
    466       9.0535      0.00000
    467       9.0793      0.00000
    468       9.0888      0.00000
    469       9.1099      0.00000
    470       9.1223      0.00000
    471       9.1507      0.00000
    472       9.1525      0.00000
    473       9.1617      0.00000
    474       9.1723      0.00000
    475       9.2027      0.00000
    476       9.2127      0.00000
    477       9.2424      0.00000
    478       9.2520      0.00000
    479       9.2612      0.00000
    480       9.2811      0.00000
    481       9.2891      0.00000
    482       9.2923      0.00000
    483       9.3059      0.00000
    484       9.3279      0.00000
    485       9.3464      0.00000
    486       9.3586      0.00000
    487       9.3647      0.00000
    488       9.3824      0.00000
    489       9.3926      0.00000
    490       9.4093      0.00000
    491       9.4299      0.00000
    492       9.4385      0.00000
    493       9.4488      0.00000
    494       9.4672      0.00000
    495       9.4978      0.00000
    496       9.5029      0.00000
    497       9.5203      0.00000
    498       9.5380      0.00000
    499       9.5415      0.00000
    500       9.5664      0.00000
    501       9.5763      0.00000
    502       9.5840      0.00000
    503       9.5940      0.00000
    504       9.5970      0.00000
    505       9.6178      0.00000
    506       9.6316      0.00000
    507       9.6478      0.00000
    508       9.6590      0.00000
    509       9.6711      0.00000
    510       9.6767      0.00000
    511       9.6900      0.00000
    512       9.7032      0.00000
    513       9.7099      0.00000
    514       9.7341      0.00000
    515       9.7527      0.00000
    516       9.7606      0.00000
    517       9.7926      0.00000
    518       9.8092      0.00000
    519       9.8211      0.00000
    520       9.8322      0.00000
    521       9.8513      0.00000
    522       9.8697      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3716      2.00000
      2     -36.2218      2.00000
      3     -36.1967      2.00000
      4     -36.1594      2.00000
      5     -36.1472      2.00000
      6     -36.0858      2.00000
      7     -36.0467      2.00000
      8     -36.0341      2.00000
      9     -35.9750      2.00000
     10     -35.9489      2.00000
     11     -35.9182      2.00000
     12     -35.8746      2.00000
     13     -35.8527      2.00000
     14     -35.8443      2.00000
     15     -35.8204      2.00000
     16     -35.8119      2.00000
     17     -35.7593      2.00000
     18     -35.7351      2.00000
     19     -35.6869      2.00000
     20     -35.6604      2.00000
     21     -35.6502      2.00000
     22     -35.5885      2.00000
     23     -35.5764      2.00000
     24     -35.5741      2.00000
     25     -35.5041      2.00000
     26     -35.5010      2.00000
     27     -35.4930      2.00000
     28     -35.4714      2.00000
     29     -35.4457      2.00000
     30     -35.4429      2.00000
     31     -18.6570      2.00000
     32     -18.5478      2.00000
     33     -18.5365      2.00000
     34     -18.4219      2.00000
     35     -18.3750      2.00000
     36     -18.3211      2.00000
     37     -18.2562      2.00000
     38     -18.2523      2.00000
     39     -18.1993      2.00000
     40     -18.1649      2.00000
     41     -18.1055      2.00000
     42     -18.0852      2.00000
     43     -18.0728      2.00000
     44     -18.0546      2.00000
     45     -18.0280      2.00000
     46     -18.0039      2.00000
     47     -17.9766      2.00000
     48     -17.9274      2.00000
     49     -17.8654      2.00000
     50     -17.6072      2.00000
     51     -17.5770      2.00000
     52     -17.5193      2.00000
     53     -17.5008      2.00000
     54     -17.4450      2.00000
     55     -17.4249      2.00000
     56     -17.4125      2.00000
     57     -17.4083      2.00000
     58     -17.3602      2.00000
     59     -17.3577      2.00000
     60     -17.3277      2.00000
     61     -17.3167      2.00000
     62     -17.2937      2.00000
     63     -17.2639      2.00000
     64     -17.2511      2.00000
     65     -17.2351      2.00000
     66     -17.2191      2.00000
     67     -17.2104      2.00000
     68     -17.2054      2.00000
     69     -17.1973      2.00000
     70     -17.1630      2.00000
     71     -17.1461      2.00000
     72     -17.1415      2.00000
     73     -17.1363      2.00000
     74     -17.1205      2.00000
     75     -17.1171      2.00000
     76     -17.1083      2.00000
     77     -17.0939      2.00000
     78     -17.0872      2.00000
     79     -17.0746      2.00000
     80     -17.0667      2.00000
     81     -17.0430      2.00000
     82     -17.0389      2.00000
     83     -17.0305      2.00000
     84     -17.0182      2.00000
     85     -17.0043      2.00000
     86     -17.0005      2.00000
     87     -16.9908      2.00000
     88     -16.9800      2.00000
     89     -16.9676      2.00000
     90     -16.9633      2.00000
     91     -16.9476      2.00000
     92     -16.9457      2.00000
     93     -16.9343      2.00000
     94     -16.9253      2.00000
     95     -16.9122      2.00000
     96     -16.8950      2.00000
     97     -16.8912      2.00000
     98     -16.8848      2.00000
     99     -16.8729      2.00000
    100     -16.8529      2.00000
    101     -16.8413      2.00000
    102     -16.8399      2.00000
    103     -16.8358      2.00000
    104     -16.8257      2.00000
    105     -16.8159      2.00000
    106     -16.8094      2.00000
    107     -16.7972      2.00000
    108     -16.7723      2.00000
    109     -16.7667      2.00000
    110     -16.7533      2.00000
    111     -16.7481      2.00000
    112     -16.7426      2.00000
    113     -16.7322      2.00000
    114     -16.7204      2.00000
    115     -16.7139      2.00000
    116     -16.7087      2.00000
    117     -16.7035      2.00000
    118     -16.6937      2.00000
    119     -16.6758      2.00000
    120     -16.6522      2.00000
    121     -16.6387      2.00000
    122     -16.6270      2.00000
    123     -16.6157      2.00000
    124     -16.6043      2.00000
    125     -16.5957      2.00000
    126     -16.5913      2.00000
    127     -16.5846      2.00000
    128     -16.5677      2.00000
    129     -16.5550      2.00000
    130     -16.5528      2.00000
    131     -16.5367      2.00000
    132     -16.5130      2.00000
    133     -16.4919      2.00000
    134     -16.4695      2.00000
    135     -16.4427      2.00000
    136     -16.4104      2.00000
    137     -16.3994      2.00000
    138     -16.3848      2.00000
    139     -16.3552      2.00000
    140     -15.7297      2.00000
    141     -15.6836      2.00000
    142     -15.6711      2.00000
    143     -15.6150      2.00000
    144     -15.5555      2.00000
    145     -15.5064      2.00000
    146     -15.4923      2.00000
    147     -15.4894      2.00000
    148     -15.4465      2.00000
    149     -15.4318      2.00000
    150     -15.4272      2.00000
    151     -15.3863      2.00000
    152     -15.3606      2.00000
    153     -15.3571      2.00000
    154     -15.3447      2.00000
    155     -15.3336      2.00000
    156     -15.3119      2.00000
    157     -15.2853      2.00000
    158     -15.2758      2.00000
    159     -15.2603      2.00000
    160     -15.2278      2.00000
    161     -15.2135      2.00000
    162     -15.2107      2.00000
    163     -15.1938      2.00000
    164     -15.1869      2.00000
    165     -15.1845      2.00000
    166     -15.1617      2.00000
    167     -15.1529      2.00000
    168     -15.1439      2.00000
    169     -15.1227      2.00000
    170     -15.1161      2.00000
    171     -15.1051      2.00000
    172     -15.0845      2.00000
    173     -15.0651      2.00000
    174     -15.0634      2.00000
    175     -15.0568      2.00000
    176     -15.0556      2.00000
    177     -15.0168      2.00000
    178     -15.0147      2.00000
    179     -15.0068      2.00000
    180     -14.9769      2.00000
    181     -14.9656      2.00000
    182     -14.9526      2.00000
    183     -14.9426      2.00000
    184     -14.9215      2.00000
    185     -14.9034      2.00000
    186     -14.9017      2.00000
    187     -14.8806      2.00000
    188     -14.8613      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8034      2.00000
    192     -14.7818      2.00000
    193     -14.7722      2.00000
    194     -14.7453      2.00000
    195     -14.6435      2.00000
    196     -14.6295      2.00000
    197     -14.5264      2.00000
    198     -14.4751      2.00000
    199      -6.2159      2.00000
    200      -5.3682      2.00000
    201      -5.2770      2.00000
    202      -5.2151      2.00000
    203      -5.1287      2.00000
    204      -5.0465      2.00000
    205      -5.0176      2.00000
    206      -4.9952      2.00000
    207      -4.9470      2.00000
    208      -4.9206      2.00000
    209      -4.9090      2.00000
    210      -4.8175      2.00000
    211      -4.8024      2.00000
    212      -4.7787      2.00000
    213      -4.7085      2.00000
    214      -4.6879      2.00000
    215      -4.6693      2.00000
    216      -4.6177      2.00000
    217      -4.5489      2.00000
    218      -3.5605      2.00000
    219      -3.4001      2.00000
    220      -3.2901      2.00000
    221      -3.2648      2.00000
    222      -3.1808      2.00000
    223      -3.1505      2.00000
    224      -3.1382      2.00000
    225      -3.1149      2.00000
    226      -3.0743      2.00000
    227      -3.0372      2.00000
    228      -3.0113      2.00000
    229      -2.9775      2.00000
    230      -2.9680      2.00000
    231      -2.9643      2.00000
    232      -2.9585      2.00000
    233      -2.9183      2.00000
    234      -2.8868      2.00000
    235      -2.8791      2.00000
    236      -2.8307      2.00000
    237      -2.8069      2.00000
    238      -2.7947      2.00000
    239      -2.7685      2.00000
    240      -2.7571      2.00000
    241      -2.7416      2.00000
    242      -2.7228      2.00000
    243      -2.7153      2.00000
    244      -2.7060      2.00000
    245      -2.6882      2.00000
    246      -2.6833      2.00000
    247      -2.6616      2.00000
    248      -2.6400      2.00000
    249      -2.6272      2.00000
    250      -2.5988      2.00000
    251      -2.5821      2.00000
    252      -2.5519      2.00000
    253      -2.5368      2.00000
    254      -2.5310      2.00000
    255      -2.5065      2.00000
    256      -2.4961      2.00000
    257      -2.4853      2.00000
    258      -2.4525      2.00000
    259      -2.4183      2.00000
    260      -2.4039      2.00000
    261      -2.3873      2.00000
    262      -2.3765      2.00000
    263      -2.3676      2.00000
    264      -2.3342      2.00000
    265      -2.2954      2.00000
    266      -2.2884      2.00000
    267      -2.2814      2.00000
    268      -2.2356      2.00000
    269      -2.2257      2.00000
    270      -2.2172      2.00000
    271      -2.1746      2.00000
    272      -2.1462      2.00000
    273      -2.1240      2.00000
    274      -2.1011      2.00000
    275      -2.0663      2.00000
    276      -1.9482      2.00000
    277      -1.6348      2.00000
    278      -1.2519      2.00000
    279      -1.1916      2.00000
    280      -1.1089      2.00000
    281      -1.0840      2.00000
    282      -1.0229      2.00000
    283      -0.9631      2.00000
    284      -0.9469      2.00000
    285      -0.9266      2.00000
    286      -0.8678      2.00000
    287      -0.8475      2.00000
    288      -0.8151      2.00000
    289      -0.8112      2.00000
    290      -0.7871      2.00000
    291      -0.7631      2.00000
    292      -0.7353      2.00000
    293      -0.7228      2.00000
    294      -0.7097      2.00000
    295      -0.6929      2.00000
    296      -0.6817      2.00000
    297      -0.6457      2.00000
    298      -0.6211      2.00000
    299      -0.6179      2.00000
    300      -0.6051      2.00000
    301      -0.5755      2.00000
    302      -0.5692      2.00000
    303      -0.5557      2.00000
    304      -0.5307      2.00000
    305      -0.5261      2.00000
    306      -0.4880      2.00000
    307      -0.4697      2.00000
    308      -0.4647      2.00000
    309      -0.4573      2.00000
    310      -0.4295      2.00000
    311      -0.4089      2.00000
    312      -0.4019      2.00000
    313      -0.3681      2.00000
    314      -0.3638      2.00000
    315      -0.3505      2.00000
    316      -0.3335      2.00000
    317      -0.3218      2.00000
    318      -0.3135      2.00000
    319      -0.2975      2.00000
    320      -0.2787      2.00000
    321      -0.2758      2.00000
    322      -0.2442      2.00000
    323      -0.2403      2.00000
    324      -0.2375      2.00000
    325      -0.2176      2.00000
    326      -0.2057      2.00000
    327      -0.1731      2.00000
    328      -0.1559      2.00000
    329      -0.1377      2.00000
    330      -0.1364      2.00000
    331      -0.1319      2.00000
    332      -0.1177      2.00000
    333      -0.0740      2.00000
    334      -0.0596      2.00000
    335      -0.0363      2.00000
    336      -0.0204      2.00000
    337      -0.0039      2.00000
    338       0.0014      2.00000
    339       0.0270      2.00000
    340       0.0420      2.00000
    341       0.0600      2.00000
    342       0.0753      2.00000
    343       0.0870      2.00000
    344       0.1278      2.00000
    345       0.1572      2.00000
    346       0.1762      2.00000
    347       0.1781      2.00000
    348       0.2060      2.00000
    349       0.2226      2.00000
    350       0.2383      2.00000
    351       0.2540      2.00000
    352       0.2721      2.00000
    353       0.3022      2.00000
    354       0.3216      2.00000
    355       0.3304      2.00000
    356       0.3663      2.00000
    357       0.3922      2.00000
    358       0.4158      2.00000
    359       0.4394      2.00000
    360       0.4629      2.00000
    361       0.4836      2.00000
    362       0.5079      2.00000
    363       0.5323      2.00000
    364       0.5660      2.00000
    365       0.6249      2.00000
    366       0.6747      2.00000
    367       0.6854      2.00000
    368       0.7073      2.00000
    369       0.7092      2.00000
    370       0.7699      2.00000
    371       0.8253      2.00000
    372       0.8718      2.00000
    373       0.9235      2.00000
    374       0.9637      2.00000
    375       0.9885      2.00000
    376       1.0129      2.00000
    377       1.0394      2.00000
    378       1.0569      2.00000
    379       1.0779      2.00000
    380       1.0850      2.00000
    381       1.1147      2.00000
    382       1.1192      2.00000
    383       1.1376      2.00000
    384       1.1631      2.00000
    385       1.1862      2.00000
    386       1.1991      2.00000
    387       1.2162      2.00000
    388       1.2335      2.00000
    389       1.2562      2.00000
    390       1.2630      2.00000
    391       1.2740      2.00000
    392       1.2853      2.00000
    393       1.2922      2.00000
    394       1.3158      2.00000
    395       1.3280      2.00000
    396       1.3389      2.00000
    397       1.3572      2.00000
    398       1.3754      2.00000
    399       1.3974      2.00000
    400       1.4007      2.00000
    401       1.4091      2.00000
    402       1.4192      2.00000
    403       1.4302      2.00000
    404       1.4434      2.00000
    405       1.4632      2.00000
    406       1.4733      2.00000
    407       1.4784      2.00000
    408       1.4869      2.00000
    409       1.4956      2.00000
    410       1.5041      2.00000
    411       1.5457      2.00000
    412       1.5556      2.00000
    413       1.5740      2.00000
    414       1.5846      2.00000
    415       1.5979      2.00000
    416       1.6169      2.00000
    417       1.6270      2.00000
    418       1.6690      2.00000
    419       1.6781      2.00000
    420       1.7130      2.00000
    421       1.7264      2.00000
    422       1.7314      2.00000
    423       1.7442      2.00000
    424       1.7582      2.00000
    425       1.7740      2.00000
    426       1.7992      2.00000
    427       1.8281      2.00000
    428       1.8830      2.00000
    429       1.9163      2.00000
    430       1.9359      2.00000
    431       1.9955      2.00000
    432       2.0290      2.00000
    433       7.6336      0.00000
    434       7.9530      0.00000
    435       8.0712      0.00000
    436       8.1187      0.00000
    437       8.1499      0.00000
    438       8.1925      0.00000
    439       8.3083      0.00000
    440       8.3930      0.00000
    441       8.4029      0.00000
    442       8.4361      0.00000
    443       8.4656      0.00000
    444       8.4864      0.00000
    445       8.5232      0.00000
    446       8.5741      0.00000
    447       8.6117      0.00000
    448       8.6162      0.00000
    449       8.6477      0.00000
    450       8.7070      0.00000
    451       8.7376      0.00000
    452       8.7711      0.00000
    453       8.7890      0.00000
    454       8.7987      0.00000
    455       8.8157      0.00000
    456       8.8304      0.00000
    457       8.8529      0.00000
    458       8.9020      0.00000
    459       8.9161      0.00000
    460       8.9172      0.00000
    461       8.9471      0.00000
    462       8.9542      0.00000
    463       8.9741      0.00000
    464       8.9916      0.00000
    465       9.0290      0.00000
    466       9.0442      0.00000
    467       9.0701      0.00000
    468       9.0794      0.00000
    469       9.1038      0.00000
    470       9.1188      0.00000
    471       9.1260      0.00000
    472       9.1402      0.00000
    473       9.1613      0.00000
    474       9.1812      0.00000
    475       9.1946      0.00000
    476       9.2051      0.00000
    477       9.2413      0.00000
    478       9.2432      0.00000
    479       9.2574      0.00000
    480       9.2823      0.00000
    481       9.2858      0.00000
    482       9.2985      0.00000
    483       9.3147      0.00000
    484       9.3290      0.00000
    485       9.3394      0.00000
    486       9.3477      0.00000
    487       9.3600      0.00000
    488       9.3770      0.00000
    489       9.3835      0.00000
    490       9.4069      0.00000
    491       9.4269      0.00000
    492       9.4521      0.00000
    493       9.4595      0.00000
    494       9.4691      0.00000
    495       9.4861      0.00000
    496       9.5021      0.00000
    497       9.5154      0.00000
    498       9.5284      0.00000
    499       9.5446      0.00000
    500       9.5512      0.00000
    501       9.5718      0.00000
    502       9.5812      0.00000
    503       9.5855      0.00000
    504       9.5962      0.00000
    505       9.6147      0.00000
    506       9.6230      0.00000
    507       9.6406      0.00000
    508       9.6533      0.00000
    509       9.6558      0.00000
    510       9.6706      0.00000
    511       9.6844      0.00000
    512       9.6930      0.00000
    513       9.7134      0.00000
    514       9.7342      0.00000
    515       9.7548      0.00000
    516       9.7746      0.00000
    517       9.7916      0.00000
    518       9.7974      0.00000
    519       9.8028      0.00000
    520       9.8401      0.00000
    521       9.8531      0.00000
    522       9.8579      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3716      2.00000
      2     -36.2218      2.00000
      3     -36.1968      2.00000
      4     -36.1594      2.00000
      5     -36.1472      2.00000
      6     -36.0858      2.00000
      7     -36.0467      2.00000
      8     -36.0341      2.00000
      9     -35.9750      2.00000
     10     -35.9489      2.00000
     11     -35.9182      2.00000
     12     -35.8746      2.00000
     13     -35.8527      2.00000
     14     -35.8443      2.00000
     15     -35.8204      2.00000
     16     -35.8119      2.00000
     17     -35.7593      2.00000
     18     -35.7351      2.00000
     19     -35.6869      2.00000
     20     -35.6604      2.00000
     21     -35.6502      2.00000
     22     -35.5885      2.00000
     23     -35.5764      2.00000
     24     -35.5741      2.00000
     25     -35.5041      2.00000
     26     -35.5010      2.00000
     27     -35.4930      2.00000
     28     -35.4714      2.00000
     29     -35.4457      2.00000
     30     -35.4429      2.00000
     31     -18.6428      2.00000
     32     -18.5498      2.00000
     33     -18.5384      2.00000
     34     -18.4372      2.00000
     35     -18.3447      2.00000
     36     -18.3219      2.00000
     37     -18.2691      2.00000
     38     -18.2412      2.00000
     39     -18.2033      2.00000
     40     -18.1671      2.00000
     41     -18.1330      2.00000
     42     -18.0850      2.00000
     43     -18.0808      2.00000
     44     -18.0590      2.00000
     45     -18.0290      2.00000
     46     -18.0021      2.00000
     47     -17.9811      2.00000
     48     -17.9272      2.00000
     49     -17.8631      2.00000
     50     -17.6249      2.00000
     51     -17.5411      2.00000
     52     -17.5074      2.00000
     53     -17.4952      2.00000
     54     -17.4872      2.00000
     55     -17.4520      2.00000
     56     -17.3899      2.00000
     57     -17.3712      2.00000
     58     -17.3447      2.00000
     59     -17.3313      2.00000
     60     -17.3217      2.00000
     61     -17.3020      2.00000
     62     -17.2943      2.00000
     63     -17.2782      2.00000
     64     -17.2701      2.00000
     65     -17.2435      2.00000
     66     -17.2325      2.00000
     67     -17.2105      2.00000
     68     -17.2062      2.00000
     69     -17.1926      2.00000
     70     -17.1715      2.00000
     71     -17.1598      2.00000
     72     -17.1431      2.00000
     73     -17.1326      2.00000
     74     -17.1243      2.00000
     75     -17.1104      2.00000
     76     -17.1077      2.00000
     77     -17.0966      2.00000
     78     -17.0740      2.00000
     79     -17.0734      2.00000
     80     -17.0591      2.00000
     81     -17.0526      2.00000
     82     -17.0386      2.00000
     83     -17.0354      2.00000
     84     -17.0183      2.00000
     85     -17.0084      2.00000
     86     -16.9917      2.00000
     87     -16.9845      2.00000
     88     -16.9766      2.00000
     89     -16.9673      2.00000
     90     -16.9620      2.00000
     91     -16.9588      2.00000
     92     -16.9435      2.00000
     93     -16.9405      2.00000
     94     -16.9238      2.00000
     95     -16.9061      2.00000
     96     -16.8980      2.00000
     97     -16.8867      2.00000
     98     -16.8833      2.00000
     99     -16.8711      2.00000
    100     -16.8620      2.00000
    101     -16.8490      2.00000
    102     -16.8433      2.00000
    103     -16.8320      2.00000
    104     -16.8252      2.00000
    105     -16.8188      2.00000
    106     -16.8127      2.00000
    107     -16.7876      2.00000
    108     -16.7738      2.00000
    109     -16.7649      2.00000
    110     -16.7567      2.00000
    111     -16.7452      2.00000
    112     -16.7434      2.00000
    113     -16.7292      2.00000
    114     -16.7212      2.00000
    115     -16.7159      2.00000
    116     -16.7130      2.00000
    117     -16.7073      2.00000
    118     -16.6880      2.00000
    119     -16.6697      2.00000
    120     -16.6410      2.00000
    121     -16.6396      2.00000
    122     -16.6302      2.00000
    123     -16.6169      2.00000
    124     -16.6071      2.00000
    125     -16.5985      2.00000
    126     -16.5876      2.00000
    127     -16.5856      2.00000
    128     -16.5745      2.00000
    129     -16.5530      2.00000
    130     -16.5491      2.00000
    131     -16.5400      2.00000
    132     -16.5157      2.00000
    133     -16.4863      2.00000
    134     -16.4679      2.00000
    135     -16.4483      2.00000
    136     -16.4127      2.00000
    137     -16.3989      2.00000
    138     -16.3808      2.00000
    139     -16.3570      2.00000
    140     -15.7589      2.00000
    141     -15.6801      2.00000
    142     -15.6474      2.00000
    143     -15.6062      2.00000
    144     -15.5578      2.00000
    145     -15.5099      2.00000
    146     -15.4946      2.00000
    147     -15.4852      2.00000
    148     -15.4547      2.00000
    149     -15.4394      2.00000
    150     -15.4051      2.00000
    151     -15.3769      2.00000
    152     -15.3584      2.00000
    153     -15.3450      2.00000
    154     -15.3422      2.00000
    155     -15.3357      2.00000
    156     -15.3162      2.00000
    157     -15.2889      2.00000
    158     -15.2677      2.00000
    159     -15.2587      2.00000
    160     -15.2396      2.00000
    161     -15.2248      2.00000
    162     -15.2122      2.00000
    163     -15.1926      2.00000
    164     -15.1917      2.00000
    165     -15.1861      2.00000
    166     -15.1590      2.00000
    167     -15.1473      2.00000
    168     -15.1457      2.00000
    169     -15.1340      2.00000
    170     -15.1224      2.00000
    171     -15.0958      2.00000
    172     -15.0848      2.00000
    173     -15.0711      2.00000
    174     -15.0614      2.00000
    175     -15.0553      2.00000
    176     -15.0536      2.00000
    177     -15.0206      2.00000
    178     -15.0153      2.00000
    179     -15.0104      2.00000
    180     -14.9772      2.00000
    181     -14.9699      2.00000
    182     -14.9512      2.00000
    183     -14.9368      2.00000
    184     -14.9272      2.00000
    185     -14.9002      2.00000
    186     -14.8971      2.00000
    187     -14.8840      2.00000
    188     -14.8651      2.00000
    189     -14.8425      2.00000
    190     -14.8398      2.00000
    191     -14.8054      2.00000
    192     -14.7803      2.00000
    193     -14.7729      2.00000
    194     -14.7465      2.00000
    195     -14.6427      2.00000
    196     -14.6291      2.00000
    197     -14.5262      2.00000
    198     -14.4751      2.00000
    199      -6.2096      2.00000
    200      -5.3956      2.00000
    201      -5.2743      2.00000
    202      -5.1803      2.00000
    203      -5.1418      2.00000
    204      -5.0447      2.00000
    205      -5.0125      2.00000
    206      -5.0028      2.00000
    207      -4.9502      2.00000
    208      -4.9207      2.00000
    209      -4.9056      2.00000
    210      -4.8203      2.00000
    211      -4.7954      2.00000
    212      -4.7886      2.00000
    213      -4.7086      2.00000
    214      -4.6906      2.00000
    215      -4.6647      2.00000
    216      -4.6155      2.00000
    217      -4.5483      2.00000
    218      -3.5306      2.00000
    219      -3.3790      2.00000
    220      -3.2955      2.00000
    221      -3.2620      2.00000
    222      -3.1771      2.00000
    223      -3.1489      2.00000
    224      -3.1147      2.00000
    225      -3.0931      2.00000
    226      -3.0659      2.00000
    227      -3.0390      2.00000
    228      -3.0185      2.00000
    229      -3.0024      2.00000
    230      -2.9801      2.00000
    231      -2.9778      2.00000
    232      -2.9478      2.00000
    233      -2.9280      2.00000
    234      -2.8777      2.00000
    235      -2.8594      2.00000
    236      -2.8175      2.00000
    237      -2.8073      2.00000
    238      -2.7714      2.00000
    239      -2.7612      2.00000
    240      -2.7554      2.00000
    241      -2.7415      2.00000
    242      -2.7335      2.00000
    243      -2.7227      2.00000
    244      -2.6957      2.00000
    245      -2.6853      2.00000
    246      -2.6774      2.00000
    247      -2.6505      2.00000
    248      -2.6404      2.00000
    249      -2.6231      2.00000
    250      -2.5945      2.00000
    251      -2.5896      2.00000
    252      -2.5813      2.00000
    253      -2.5500      2.00000
    254      -2.5301      2.00000
    255      -2.5284      2.00000
    256      -2.5120      2.00000
    257      -2.4879      2.00000
    258      -2.4503      2.00000
    259      -2.4301      2.00000
    260      -2.4256      2.00000
    261      -2.4057      2.00000
    262      -2.3843      2.00000
    263      -2.3636      2.00000
    264      -2.3433      2.00000
    265      -2.3296      2.00000
    266      -2.2880      2.00000
    267      -2.2751      2.00000
    268      -2.2439      2.00000
    269      -2.2210      2.00000
    270      -2.2171      2.00000
    271      -2.1792      2.00000
    272      -2.1463      2.00000
    273      -2.1271      2.00000
    274      -2.0971      2.00000
    275      -2.0618      2.00000
    276      -1.9497      2.00000
    277      -1.6345      2.00000
    278      -1.3638      2.00000
    279      -1.2042      2.00000
    280      -1.0954      2.00000
    281      -1.0468      2.00000
    282      -1.0101      2.00000
    283      -0.9842      2.00000
    284      -0.9394      2.00000
    285      -0.9154      2.00000
    286      -0.8562      2.00000
    287      -0.8347      2.00000
    288      -0.8187      2.00000
    289      -0.7937      2.00000
    290      -0.7733      2.00000
    291      -0.7535      2.00000
    292      -0.7368      2.00000
    293      -0.7275      2.00000
    294      -0.7018      2.00000
    295      -0.6845      2.00000
    296      -0.6735      2.00000
    297      -0.6473      2.00000
    298      -0.6421      2.00000
    299      -0.6217      2.00000
    300      -0.6029      2.00000
    301      -0.6014      2.00000
    302      -0.5803      2.00000
    303      -0.5557      2.00000
    304      -0.5363      2.00000
    305      -0.5082      2.00000
    306      -0.4939      2.00000
    307      -0.4703      2.00000
    308      -0.4574      2.00000
    309      -0.4448      2.00000
    310      -0.4401      2.00000
    311      -0.4031      2.00000
    312      -0.3905      2.00000
    313      -0.3654      2.00000
    314      -0.3503      2.00000
    315      -0.3459      2.00000
    316      -0.3297      2.00000
    317      -0.3185      2.00000
    318      -0.3129      2.00000
    319      -0.2986      2.00000
    320      -0.2841      2.00000
    321      -0.2647      2.00000
    322      -0.2471      2.00000
    323      -0.2335      2.00000
    324      -0.2225      2.00000
    325      -0.2187      2.00000
    326      -0.1954      2.00000
    327      -0.1782      2.00000
    328      -0.1627      2.00000
    329      -0.1396      2.00000
    330      -0.1340      2.00000
    331      -0.1207      2.00000
    332      -0.1023      2.00000
    333      -0.0863      2.00000
    334      -0.0702      2.00000
    335      -0.0398      2.00000
    336      -0.0201      2.00000
    337      -0.0116      2.00000
    338       0.0023      2.00000
    339       0.0403      2.00000
    340       0.0530      2.00000
    341       0.0608      2.00000
    342       0.0905      2.00000
    343       0.0976      2.00000
    344       0.1205      2.00000
    345       0.1477      2.00000
    346       0.1808      2.00000
    347       0.1898      2.00000
    348       0.2028      2.00000
    349       0.2160      2.00000
    350       0.2385      2.00000
    351       0.2458      2.00000
    352       0.2741      2.00000
    353       0.2986      2.00000
    354       0.3247      2.00000
    355       0.3305      2.00000
    356       0.3715      2.00000
    357       0.3915      2.00000
    358       0.4182      2.00000
    359       0.4365      2.00000
    360       0.4662      2.00000
    361       0.4832      2.00000
    362       0.5103      2.00000
    363       0.5321      2.00000
    364       0.5641      2.00000
    365       0.6235      2.00000
    366       0.6697      2.00000
    367       0.6918      2.00000
    368       0.7030      2.00000
    369       0.7161      2.00000
    370       0.7962      2.00000
    371       0.8488      2.00000
    372       0.8872      2.00000
    373       0.9212      2.00000
    374       0.9315      2.00000
    375       0.9671      2.00000
    376       1.0045      2.00000
    377       1.0501      2.00000
    378       1.0732      2.00000
    379       1.0880      2.00000
    380       1.0916      2.00000
    381       1.0959      2.00000
    382       1.1126      2.00000
    383       1.1204      2.00000
    384       1.1461      2.00000
    385       1.1907      2.00000
    386       1.1961      2.00000
    387       1.2184      2.00000
    388       1.2290      2.00000
    389       1.2391      2.00000
    390       1.2662      2.00000
    391       1.2729      2.00000
    392       1.2881      2.00000
    393       1.3065      2.00000
    394       1.3211      2.00000
    395       1.3277      2.00000
    396       1.3294      2.00000
    397       1.3446      2.00000
    398       1.3641      2.00000
    399       1.3862      2.00000
    400       1.3985      2.00000
    401       1.4055      2.00000
    402       1.4097      2.00000
    403       1.4353      2.00000
    404       1.4431      2.00000
    405       1.4671      2.00000
    406       1.4752      2.00000
    407       1.4827      2.00000
    408       1.4883      2.00000
    409       1.5077      2.00000
    410       1.5149      2.00000
    411       1.5580      2.00000
    412       1.5638      2.00000
    413       1.5757      2.00000
    414       1.5867      2.00000
    415       1.5963      2.00000
    416       1.6186      2.00000
    417       1.6291      2.00000
    418       1.6474      2.00000
    419       1.6790      2.00000
    420       1.7095      2.00000
    421       1.7156      2.00000
    422       1.7300      2.00000
    423       1.7479      2.00000
    424       1.7625      2.00000
    425       1.7741      2.00000
    426       1.7975      2.00000
    427       1.8237      2.00000
    428       1.8868      2.00000
    429       1.9197      2.00000
    430       1.9359      2.00000
    431       1.9954      2.00000
    432       2.0262      2.00000
    433       7.5721      0.00000
    434       7.9523      0.00000
    435       8.0364      0.00000
    436       8.1110      0.00000
    437       8.1449      0.00000
    438       8.1719      0.00000
    439       8.3361      0.00000
    440       8.3569      0.00000
    441       8.4063      0.00000
    442       8.4279      0.00000
    443       8.4943      0.00000
    444       8.5112      0.00000
    445       8.5345      0.00000
    446       8.5771      0.00000
    447       8.6364      0.00000
    448       8.6491      0.00000
    449       8.6601      0.00000
    450       8.6778      0.00000
    451       8.7402      0.00000
    452       8.7501      0.00000
    453       8.7652      0.00000
    454       8.8001      0.00000
    455       8.8235      0.00000
    456       8.8288      0.00000
    457       8.8505      0.00000
    458       8.8739      0.00000
    459       8.9147      0.00000
    460       8.9262      0.00000
    461       8.9517      0.00000
    462       8.9790      0.00000
    463       8.9844      0.00000
    464       9.0053      0.00000
    465       9.0237      0.00000
    466       9.0448      0.00000
    467       9.0622      0.00000
    468       9.0966      0.00000
    469       9.0987      0.00000
    470       9.1228      0.00000
    471       9.1430      0.00000
    472       9.1604      0.00000
    473       9.1727      0.00000
    474       9.1844      0.00000
    475       9.1966      0.00000
    476       9.2195      0.00000
    477       9.2298      0.00000
    478       9.2416      0.00000
    479       9.2655      0.00000
    480       9.2810      0.00000
    481       9.2917      0.00000
    482       9.2966      0.00000
    483       9.3066      0.00000
    484       9.3231      0.00000
    485       9.3322      0.00000
    486       9.3561      0.00000
    487       9.3710      0.00000
    488       9.3776      0.00000
    489       9.4008      0.00000
    490       9.4243      0.00000
    491       9.4261      0.00000
    492       9.4358      0.00000
    493       9.4511      0.00000
    494       9.4680      0.00000
    495       9.4839      0.00000
    496       9.5030      0.00000
    497       9.5254      0.00000
    498       9.5341      0.00000
    499       9.5491      0.00000
    500       9.5637      0.00000
    501       9.5672      0.00000
    502       9.5738      0.00000
    503       9.5885      0.00000
    504       9.6078      0.00000
    505       9.6142      0.00000
    506       9.6348      0.00000
    507       9.6589      0.00000
    508       9.6661      0.00000
    509       9.6714      0.00000
    510       9.6819      0.00000
    511       9.7009      0.00000
    512       9.7221      0.00000
    513       9.7305      0.00000
    514       9.7429      0.00000
    515       9.7452      0.00000
    516       9.7620      0.00000
    517       9.7768      0.00000
    518       9.7990      0.00000
    519       9.8157      0.00000
    520       9.8377      0.00000
    521       9.8489      0.00000
    522       9.8536      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16963.22953-16739.54076-15831.04795    29.03334    19.69989     4.97425
  Hartree  5548.98467  5650.77401  6121.37609    10.40432    17.95398     6.31831
  E(xc)   -4053.93286 -4053.11940 -4048.90408     0.22119     0.12377     0.02384
  Local   -1862.77292 -2159.58650 -3503.34785   -28.57958   -40.93056   -12.51340
  n-local -2182.73458 -2181.22843 -2199.60530     1.00031     0.16886     0.32526
  augment  1164.27411  1162.48590  1166.32128    -0.86533     0.26239     0.04144
  Kinetic 15136.96734 15104.81917 15081.41773   -15.62362     2.77322     0.56768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.54028   -51.49252   -49.88660    -4.40936     0.05156    -0.26263
  in kB     -47.46623   -50.35315   -48.78276    -4.31180     0.05042    -0.25682
  external pressure =      -48.87 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.942E+02 0.415E+01 0.100E+03   -.112E+03 0.531E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.163E-04 -.199E-04 0.438E-03
   0.101E+03 0.313E+01 0.106E+03   -.121E+03 0.416E+01 -.133E+03   0.195E+02 -.728E+01 0.268E+02   -.159E-03 -.315E-03 0.383E-03
   0.105E+03 0.743E+01 0.902E+02   -.122E+03 0.227E+01 -.117E+03   0.170E+02 -.970E+01 0.263E+02   -.218E-03 -.272E-03 -.106E-02
   -.906E+02 0.165E+01 -.964E+02   0.107E+03 -.127E+02 0.123E+03   -.162E+02 0.110E+02 -.266E+02   0.361E-04 0.931E-04 -.262E-03
   -.108E+03 -.688E+01 -.111E+03   0.126E+03 -.186E+01 0.139E+03   -.175E+02 0.874E+01 -.282E+02   0.189E-03 0.739E-04 -.488E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.916E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.267E-04 0.329E-04 0.567E-03
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.664E+00 0.199E+02 0.267E+02   0.268E-04 0.240E-04 0.525E-03
   -.647E+02 0.854E+02 0.103E+03   0.679E+02 -.106E+03 -.129E+03   -.327E+01 0.210E+02 0.267E+02   0.124E-03 0.125E-03 0.515E-03
   -.674E+02 0.899E+02 0.818E+02   0.674E+02 -.111E+03 -.107E+03   -.107E-01 0.207E+02 0.248E+02   0.246E-03 -.226E-03 -.101E-02
   0.455E+02 -.771E+02 -.896E+02   -.439E+02 0.966E+02 0.116E+03   -.161E+01 -.196E+02 -.260E+02   0.743E-04 0.489E-04 -.177E-03
   0.699E+02 -.912E+02 -.110E+03   -.728E+02 0.112E+03 0.137E+03   0.282E+01 -.207E+02 -.273E+02   -.876E-04 0.284E-03 -.537E-03
   0.453E+02 -.761E+02 -.100E+03   -.445E+02 0.959E+02 0.128E+03   -.808E+00 -.198E+02 -.274E+02   0.486E-05 0.603E-04 0.604E-03
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.651E-04 0.979E-04 0.479E-03
   -.435E+02 -.899E+02 0.102E+03   0.609E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.269E+02   0.217E-03 0.301E-03 0.376E-03
   -.506E+02 -.925E+02 0.975E+02   0.681E+02 0.103E+03 -.123E+03   -.175E+02 -.105E+02 0.251E+02   0.547E-04 0.463E-03 -.100E-02
   0.430E+02 0.751E+02 -.102E+03   -.604E+02 -.834E+02 0.129E+03   0.173E+02 0.830E+01 -.268E+02   -.546E-04 0.972E-04 -.331E-03
   0.567E+02 0.845E+02 -.118E+03   -.727E+02 -.970E+02 0.143E+03   0.160E+02 0.125E+02 -.250E+02   0.616E-04 -.503E-04 -.429E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.960E+01 -.274E+02   -.763E-06 -.543E-04 0.457E-03
   -.930E+02 -.370E+01 0.101E+03   0.111E+03 -.564E+01 -.128E+03   -.177E+02 0.934E+01 0.272E+02   0.561E-04 0.128E-03 -.731E-03
   -.899E+02 0.628E+01 0.970E+02   0.108E+03 -.161E+02 -.125E+03   -.176E+02 0.985E+01 0.281E+02   0.398E-04 -.141E-03 0.150E-02
   -.917E+02 -.161E+01 0.102E+03   0.109E+03 -.801E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   0.526E-04 0.828E-04 -.307E-03
   0.875E+02 -.105E+01 -.101E+03   -.104E+03 0.117E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.225E-04 -.144E-04 -.527E-03
   0.851E+02 -.356E+01 -.925E+02   -.100E+03 0.152E+02 0.120E+03   0.150E+02 -.116E+02 -.272E+02   -.192E-03 -.302E-03 0.183E-02
   0.878E+02 0.931E+00 -.991E+02   -.105E+03 0.961E+01 0.127E+03   0.174E+02 -.105E+02 -.279E+02   -.940E-04 -.128E-04 -.828E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.129E+03   0.556E+00 -.200E+02 0.273E+02   0.300E-04 0.920E-04 -.905E-03
   0.522E+02 -.740E+02 0.931E+02   -.524E+02 0.934E+02 -.122E+03   0.188E+00 -.193E+02 0.284E+02   0.216E-03 0.141E-03 0.139E-02
   0.468E+02 -.767E+02 0.105E+03   -.470E+02 0.963E+02 -.131E+03   0.148E+00 -.195E+02 0.266E+02   -.299E-04 0.109E-03 -.330E-03
   -.439E+02 0.750E+02 -.101E+03   0.426E+02 -.944E+02 0.128E+03   0.127E+01 0.193E+02 -.271E+02   -.185E-04 0.494E-04 -.541E-03
   -.509E+02 0.763E+02 -.841E+02   0.487E+02 -.952E+02 0.110E+03   0.211E+01 0.189E+02 -.262E+02   0.220E-03 0.654E-04 0.170E-02
   -.456E+02 0.702E+02 -.992E+02   0.450E+02 -.896E+02 0.128E+03   0.614E+00 0.193E+02 -.284E+02   0.208E-04 -.278E-04 -.853E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   -.246E-04 -.763E-04 -.715E-03
   0.512E+02 0.576E+02 0.918E+02   -.686E+02 -.623E+02 -.121E+03   0.174E+02 0.470E+01 0.288E+02   -.128E-03 0.267E-03 0.146E-02
   0.427E+02 0.786E+02 0.106E+03   -.596E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.266E+02   0.485E-04 -.656E-04 -.385E-03
   -.429E+02 -.754E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.865E+01 -.271E+02   0.115E-03 0.607E-04 -.525E-03
   -.466E+02 -.624E+02 -.106E+03   0.632E+02 0.700E+02 0.133E+03   -.166E+02 -.753E+01 -.263E+02   0.269E-03 0.107E-02 0.160E-02
   -.404E+02 -.737E+02 -.983E+02   0.580E+02 0.816E+02 0.127E+03   -.176E+02 -.791E+01 -.283E+02   0.821E-06 -.188E-04 -.767E-03
   -.653E+02 -.238E+02 0.564E+00   0.911E+02 0.429E+02 -.490E+00   -.258E+02 -.191E+02 -.738E-01   -.798E-04 0.332E-04 0.198E-04
   -.672E+02 -.234E+02 0.255E+01   0.928E+02 0.436E+02 -.216E+01   -.257E+02 -.202E+02 -.390E+00   -.275E-04 0.210E-03 0.125E-02
   -.740E+02 -.197E+02 0.101E+02   0.100E+03 0.379E+02 -.107E+02   -.261E+02 -.182E+02 0.570E+00   0.801E-05 -.436E-04 -.122E-02
   0.667E+02 0.234E+02 0.237E+01   -.927E+02 -.420E+02 -.241E+01   0.260E+02 0.187E+02 0.376E-01   0.957E-04 0.108E-03 -.838E-03
   0.779E+02 0.174E+02 -.248E+01   -.102E+03 -.388E+02 0.219E+01   0.239E+02 0.214E+02 0.293E+00   0.185E-03 0.246E-03 0.592E-03
   0.616E+02 0.238E+02 -.632E+00   -.873E+02 -.430E+02 0.101E+01   0.257E+02 0.192E+02 -.378E+00   -.317E-06 0.378E-04 0.281E-03
   0.521E+02 -.411E+02 -.129E+01   -.816E+02 0.538E+02 0.141E+01   0.295E+02 -.127E+02 -.125E+00   0.165E-04 0.674E-04 -.361E-05
   0.533E+02 -.395E+02 0.242E+01   -.831E+02 0.521E+02 -.275E+01   0.298E+02 -.126E+02 0.324E+00   -.121E-03 0.232E-03 0.116E-02
   0.516E+02 -.415E+02 0.157E+00   -.807E+02 0.552E+02 0.667E+00   0.291E+02 -.136E+02 -.821E+00   -.269E-04 0.135E-03 -.118E-02
   -.512E+02 0.445E+02 0.113E+01   0.803E+02 -.573E+02 -.165E+01   -.292E+02 0.128E+02 0.526E+00   -.203E-04 -.432E-04 -.844E-03
   -.562E+02 0.229E+02 -.771E+01   0.865E+02 -.346E+02 0.764E+01   -.303E+02 0.118E+02 0.641E-01   -.185E-03 -.593E-04 0.667E-03
   -.517E+02 0.438E+02 0.145E+01   0.812E+02 -.565E+02 -.135E+01   -.295E+02 0.127E+02 -.948E-01   -.236E-04 -.380E-04 0.218E-03
   0.108E+02 0.666E+02 -.801E-02   -.697E+01 -.985E+02 0.107E+00   -.378E+01 0.319E+02 -.985E-01   -.212E-04 0.520E-04 -.125E-04
   -.496E+01 0.666E+02 -.556E+01   0.102E+02 -.989E+02 0.652E+01   -.528E+01 0.323E+02 -.960E+00   -.113E-03 -.117E-03 0.121E-02
   0.177E+02 0.700E+02 -.378E+01   -.145E+02 -.102E+03 0.477E+01   -.319E+01 0.317E+02 -.980E+00   -.925E-04 0.548E-04 -.121E-02
   -.942E+01 -.681E+02 -.154E+01   0.579E+01 0.100E+03 0.162E+01   0.364E+01 -.319E+02 -.852E-01   0.770E-04 0.339E-04 -.780E-03
   0.131E+02 -.570E+02 -.327E+01   -.201E+02 0.883E+02 0.294E+01   0.691E+01 -.313E+02 0.322E+00   0.719E-04 -.183E-03 0.636E-03
   -.956E+01 -.669E+02 0.324E+01   0.570E+01 0.988E+02 -.327E+01   0.386E+01 -.319E+02 0.285E-01   -.354E-05 -.133E-04 0.238E-03
   -.858E+02 0.131E+02 0.214E+01   0.114E+03 0.170E+01 -.281E+01   -.285E+02 -.148E+02 0.663E+00   0.470E-04 0.485E-04 0.279E-04
   -.788E+02 0.757E+01 0.184E+02   0.106E+03 0.809E+01 -.215E+02   -.276E+02 -.157E+02 0.314E+01   -.332E-04 -.136E-03 0.828E-03
   -.874E+02 0.129E+02 -.363E+01   0.116E+03 0.195E+01 0.374E+01   -.289E+02 -.148E+02 -.115E+00   -.356E-04 -.942E-04 -.109E-02
   0.841E+02 -.136E+02 0.271E+01   -.113E+03 -.131E+01 -.345E+01   0.285E+02 0.149E+02 0.743E+00   0.159E-04 0.876E-04 -.608E-03
   0.700E+02 0.717E+01 0.156E+01   -.967E+02 -.238E+02 -.195E+01   0.267E+02 0.166E+02 0.398E+00   -.419E-03 -.945E-04 0.665E-03
   0.854E+02 -.127E+02 0.669E+01   -.114E+03 -.217E+01 -.748E+01   0.283E+02 0.149E+02 0.782E+00   -.195E-04 0.685E-04 0.234E-03
   0.320E+02 -.811E+02 0.409E+01   -.590E+02 0.983E+02 -.498E+01   0.270E+02 -.172E+02 0.893E+00   0.560E-04 0.505E-04 0.676E-04
   0.412E+02 -.746E+02 0.865E+01   -.689E+02 0.911E+02 -.111E+02   0.277E+02 -.166E+02 0.242E+01   0.385E-03 0.144E-03 0.904E-03
   0.321E+02 -.848E+02 0.509E+01   -.593E+02 0.103E+03 -.589E+01   0.273E+02 -.177E+02 0.805E+00   0.145E-03 0.259E-04 -.115E-02
   -.351E+02 0.832E+02 0.204E+01   0.623E+02 -.101E+03 -.257E+01   -.272E+02 0.176E+02 0.531E+00   0.223E-04 0.355E-04 -.676E-03
   -.563E+02 0.566E+02 -.187E+02   0.845E+02 -.704E+02 0.204E+02   -.282E+02 0.138E+02 -.172E+01   0.161E-03 -.328E-06 0.537E-03
   -.316E+02 0.806E+02 0.266E+01   0.586E+02 -.978E+02 -.280E+01   -.270E+02 0.173E+02 0.141E+00   -.144E-05 0.252E-04 0.286E-03
   0.556E+02 0.674E+02 0.224E+01   -.570E+02 -.995E+02 -.306E+01   0.141E+01 0.321E+02 0.821E+00   0.686E-04 0.389E-05 0.484E-04
   0.575E+02 0.682E+02 0.105E+02   -.594E+02 -.100E+03 -.119E+02   0.192E+01 0.320E+02 0.135E+01   -.888E-04 0.286E-03 0.103E-02
   0.628E+02 0.684E+02 0.964E+01   -.650E+02 -.101E+03 -.111E+02   0.218E+01 0.321E+02 0.142E+01   -.110E-03 0.619E-04 -.114E-02
   -.547E+02 -.671E+02 0.429E+01   0.561E+02 0.991E+02 -.545E+01   -.147E+01 -.320E+02 0.116E+01   -.125E-04 0.330E-04 -.683E-03
   -.451E+02 -.631E+02 -.307E+02   0.459E+02 0.947E+02 0.370E+02   -.786E+00 -.316E+02 -.629E+01   -.170E-03 0.128E-04 0.525E-03
   -.532E+02 -.674E+02 0.120E+01   0.546E+02 0.993E+02 -.113E+01   -.136E+01 -.320E+02 -.753E-01   -.369E-05 -.148E-04 0.251E-03
   -.108E+00 0.167E+00 0.301E+02   0.798E-01 -.397E-01 -.631E+02   0.289E-01 -.127E+00 0.329E+02   0.359E-04 -.702E-05 0.604E-04
   -.196E+02 -.417E+02 0.307E+02   0.310E+02 0.675E+02 -.469E+02   -.114E+02 -.258E+02 0.162E+02   -.287E-03 -.104E-02 0.276E-02
   -.764E-01 0.179E+01 0.496E+02   -.369E+00 -.225E+01 -.821E+02   0.445E+00 0.462E+00 0.325E+02   0.241E-04 0.120E-04 -.119E-02
   0.308E-01 -.235E+01 0.228E+02   0.326E+00 0.334E+01 -.557E+02   -.356E+00 -.993E+00 0.329E+02   0.753E-04 0.893E-05 -.924E-03
   0.320E+02 0.717E+02 -.510E+02   -.437E+02 -.101E+03 0.662E+02   0.117E+02 0.289E+02 -.152E+02   -.312E-03 -.897E-03 -.596E-04
   0.159E-01 0.276E+00 0.300E+02   -.265E+00 -.532E+00 -.628E+02   0.249E+00 0.256E+00 0.328E+02   0.283E-04 0.566E-06 0.259E-03
   0.107E+03 0.454E+02 0.253E+01   -.105E+03 -.462E+02 -.255E+01   -.194E+01 0.816E+00 0.126E-01   -.591E-04 -.221E-03 -.111E-03
   0.113E+03 0.601E+02 0.137E+02   -.111E+03 -.595E+02 -.139E+02   -.266E+01 -.620E+00 0.213E+00   -.167E-03 0.849E-04 0.178E-02
   0.115E+03 0.351E+02 0.425E+02   -.113E+03 -.364E+02 -.409E+02   -.190E+01 0.130E+01 -.159E+01   -.779E-05 -.355E-03 -.156E-02
   -.105E+03 -.443E+02 -.313E+01   0.103E+03 0.451E+02 0.276E+01   0.189E+01 -.843E+00 0.365E+00   0.157E-04 -.113E-03 -.120E-02
   -.124E+03 -.620E+02 -.766E+01   0.121E+03 0.612E+02 0.865E+01   0.312E+01 0.840E+00 -.988E+00   0.523E-03 0.763E-03 0.854E-03
   -.107E+03 -.483E+02 0.108E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.442E+00   0.503E-04 0.476E-04 0.311E-03
   -.965E+02 0.704E+02 0.285E+01   0.962E+02 -.683E+02 -.286E+01   0.329E+00 -.210E+01 0.127E-01   -.324E-04 -.209E-04 -.106E-03
   -.100E+03 0.624E+02 0.447E+01   0.994E+02 -.604E+02 -.521E+01   0.101E+01 -.200E+01 0.742E+00   0.253E-03 -.320E-03 0.157E-02
   -.102E+03 0.715E+02 0.271E+02   0.102E+03 -.695E+02 -.261E+02   0.181E-01 -.201E+01 -.954E+00   0.281E-03 0.269E-04 -.199E-02
   0.933E+02 -.755E+02 -.330E+01   -.930E+02 0.733E+02 0.288E+01   -.267E+00 0.215E+01 0.421E+00   -.146E-03 -.199E-03 -.124E-02
   0.109E+03 -.463E+02 -.173E+02   -.107E+03 0.442E+02 0.174E+02   -.218E+01 0.202E+01 -.955E-01   -.160E-03 -.357E-03 0.966E-03
   0.928E+02 -.689E+02 0.115E+02   -.924E+02 0.669E+02 -.111E+02   -.346E+00 0.207E+01 -.428E+00   -.363E-04 -.544E-04 0.237E-03
   -.103E+02 -.118E+03 0.367E+01   0.870E+01 0.116E+03 -.367E+01   0.160E+01 0.132E+01 -.181E-02   -.311E-04 -.840E-04 -.172E-04
   0.180E+02 -.116E+03 -.284E+01   -.184E+02 0.114E+03 0.202E+01   0.409E+00 0.214E+01 0.816E+00   -.154E-03 0.120E-03 0.181E-02
   -.142E+02 -.124E+03 0.294E+02   0.124E+02 0.123E+03 -.286E+02   0.183E+01 0.120E+01 -.753E+00   -.479E-04 0.274E-03 -.204E-02
   0.106E+02 0.118E+03 -.631E+01   -.894E+01 -.116E+03 0.585E+01   -.167E+01 -.137E+01 0.464E+00   -.955E-04 -.677E-04 -.136E-02
   -.541E+02 0.105E+03 -.103E+02   0.531E+02 -.103E+03 0.108E+02   0.976E+00 -.258E+01 -.461E+00   0.219E-03 -.258E-04 0.892E-03
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.481E+00   -.100E-04 -.105E-03 0.280E-03
   -.754E+01 0.346E+01 -.562E+02   0.764E+01 -.348E+01 0.559E+02   -.935E-01 0.187E-01 0.309E+00   -.259E-03 -.127E-03 0.866E-04
   0.215E+01 0.196E+02 -.454E+02   -.187E+01 -.196E+02 0.459E+02   -.280E+00 -.146E-01 -.454E+00   -.132E-03 0.714E-04 -.180E-02
   0.144E+00 0.284E+01 -.491E+02   -.982E-01 -.278E+01 0.494E+02   -.450E-01 -.592E-01 -.291E+00   -.841E-04 -.343E-04 0.752E-03
   0.116E+02 0.625E+01 0.442E+02   -.114E+02 -.602E+01 -.448E+02   -.146E+00 -.224E+00 0.603E+00   0.253E-03 -.309E-03 -.343E-03
   0.935E+01 -.134E+02 0.530E+02   -.960E+01 0.134E+02 -.522E+02   0.252E+00 0.718E-01 -.726E+00   0.404E-05 -.161E-03 -.118E-02
   0.105E+01 -.451E+00 0.547E+02   -.100E+01 0.430E+00 -.547E+02   -.421E-01 0.221E-01 0.127E-01   0.367E-04 -.113E-03 0.797E-03
   0.335E+01 -.421E+00 -.622E+02   -.327E+01 0.389E+00 0.619E+02   -.805E-01 0.338E-01 0.318E+00   0.422E-04 -.155E-03 -.126E-02
   0.700E+01 -.186E+02 -.563E+02   -.746E+01 0.184E+02 0.560E+02   0.455E+00 0.190E+00 0.288E+00   0.107E-03 -.182E-03 0.284E-02
   0.201E+01 0.411E+01 -.313E+02   -.190E+01 -.399E+01 0.323E+02   -.109E+00 -.125E+00 -.106E+01   0.762E-05 -.136E-03 -.777E-03
   -.581E+01 0.218E+01 0.437E+02   0.574E+01 -.217E+01 -.442E+02   0.692E-01 -.631E-02 0.554E+00   -.155E-03 -.139E-03 -.125E-02
   -.131E+02 -.976E+01 0.256E+02   0.128E+02 0.920E+01 -.267E+02   0.227E+00 0.565E+00 0.113E+01   -.344E-03 -.178E-03 0.260E-02
   0.323E+01 0.336E+01 0.730E+02   -.311E+01 -.329E+01 -.724E+02   -.119E+00 -.710E-01 -.664E+00   0.668E-05 0.506E-04 -.103E-02
   0.102E+02 0.412E+02 0.989E+00   -.112E+02 -.405E+02 -.883E+00   0.996E+00 -.743E+00 -.109E+00   0.404E-04 0.271E-04 -.242E-05
   0.699E+01 0.357E+02 0.642E+01   -.816E+01 -.353E+02 -.630E+01   0.117E+01 -.395E+00 -.116E+00   -.181E-03 -.172E-03 0.951E-03
   0.113E+02 0.428E+02 -.145E+01   -.123E+02 -.418E+02 0.194E+01   0.102E+01 -.952E+00 -.491E+00   -.149E-03 -.440E-04 -.939E-03
   -.855E+01 -.417E+02 0.184E+01   0.959E+01 0.409E+02 -.192E+01   -.104E+01 0.837E+00 0.869E-01   0.596E-04 0.925E-04 -.519E-03
   -.141E+02 -.317E+02 -.213E+01   0.159E+02 0.306E+02 0.209E+01   -.177E+01 0.104E+01 0.375E-01   -.236E-03 -.130E-03 0.613E-03
   -.860E+01 -.416E+02 0.328E+01   0.966E+01 0.408E+02 -.298E+01   -.107E+01 0.767E+00 -.303E+00   0.575E-05 0.365E-04 0.199E-03
   -.412E+02 -.131E+02 0.156E+01   0.411E+02 0.118E+02 -.146E+01   0.156E+00 0.130E+01 -.985E-01   -.768E-05 0.503E-04 0.323E-04
   -.439E+02 -.680E+01 0.618E+01   0.439E+02 0.590E+01 -.633E+01   0.316E-01 0.892E+00 0.147E+00   0.190E-03 0.153E-03 0.961E-03
   -.462E+02 -.175E+02 0.619E+00   0.456E+02 0.161E+02 0.230E-01   0.555E+00 0.146E+01 -.643E+00   0.987E-04 -.942E-04 -.970E-03
   0.424E+02 0.142E+02 0.377E+01   -.421E+02 -.130E+02 -.395E+01   -.345E+00 -.127E+01 0.185E+00   0.804E-04 0.924E-04 -.578E-03
   0.462E+02 0.123E+00 -.691E+01   -.463E+02 0.189E+01 0.668E+01   0.352E-01 -.202E+01 0.231E+00   0.257E-03 0.101E-03 0.505E-03
   0.402E+02 0.121E+02 0.295E+01   -.401E+02 -.108E+02 -.266E+01   -.132E+00 -.128E+01 -.290E+00   -.405E-05 0.644E-04 0.230E-03
   0.316E+02 -.285E+02 0.304E+00   -.305E+02 0.290E+02 -.195E+00   -.113E+01 -.505E+00 -.109E+00   0.535E-04 0.591E-04 0.161E-04
   0.251E+02 -.240E+02 -.451E+00   -.246E+02 0.247E+02 -.386E+00   -.527E+00 -.684E+00 0.833E+00   0.790E-04 0.526E-03 0.880E-03
   0.327E+02 -.282E+02 0.407E+01   -.315E+02 0.286E+02 -.345E+01   -.112E+01 -.396E+00 -.618E+00   -.245E-04 0.149E-03 -.919E-03
   -.309E+02 0.278E+02 -.234E+00   0.297E+02 -.284E+02 0.867E-01   0.124E+01 0.551E+00 0.158E+00   -.267E-04 0.259E-04 -.542E-03
   -.172E+02 0.178E+02 -.162E+02   0.170E+02 -.180E+02 0.145E+02   0.273E+00 0.212E+00 0.170E+01   0.374E-05 0.180E-03 0.378E-03
   -.306E+02 0.295E+02 0.302E+01   0.295E+02 -.301E+02 -.263E+01   0.116E+01 0.520E+00 -.401E+00   -.179E-05 -.321E-04 0.146E-03
   0.808E+00 0.960E+00 -.778E+02   -.893E+00 -.118E+01 0.856E+02   0.856E-01 0.222E+00 -.784E+01   0.913E-05 -.703E-05 -.491E-04
   -.118E+02 -.199E+02 -.341E+02   0.139E+02 0.249E+02 0.375E+02   -.205E+01 -.501E+01 -.336E+01   -.656E-04 -.206E-03 -.334E-04
   -.313E+00 -.345E+00 -.755E+02   0.362E+00 0.401E+00 0.834E+02   -.486E-01 -.555E-01 -.785E+01   0.331E-05 -.296E-05 0.788E-04
   -.202E-02 0.347E+00 -.750E+02   0.274E-02 -.377E+00 0.829E+02   -.167E-03 0.306E-01 -.786E+01   0.513E-05 -.432E-05 -.974E-04
   -.151E+01 -.663E+01 0.529E+02   0.171E+01 0.735E+01 -.597E+02   -.205E+00 -.736E+00 0.679E+01   -.282E-04 -.104E-03 0.441E-03
   -.712E+00 -.340E+00 -.713E+02   0.795E+00 0.412E+00 0.792E+02   -.822E-01 -.708E-01 -.787E+01   0.688E-05 0.434E-05 -.144E-03
   0.199E+02 0.417E+02 -.346E+02   -.226E+02 -.480E+02 0.383E+02   0.271E+01 0.622E+01 -.368E+01   -.164E-06 -.688E-04 0.404E-03
 -----------------------------------------------------------------------------------------------
   -.487E+00 -.159E+01 -.982E+02   -.533E-12 0.313E-12 0.249E-12   0.488E+00 0.158E+01 0.982E+02   0.530E-03 0.181E-03 0.182E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84527      0.68133      0.43273         0.001305      0.000599      0.001804
      2.72250      0.59553      7.40744        -0.000062     -0.001207      0.004447
      2.89577      0.69409     14.24553        -0.000892      0.000042      0.002397
      1.87131      7.54140      6.39424         0.000680      0.002560     -0.000342
      1.99882      7.58237     13.29105         0.001661      0.000924      0.000197
      1.87020      7.54887     20.22031         0.000394      0.000103      0.002604
      7.54862      2.10887      0.43739         0.000814      0.000515      0.000770
      7.62100      2.08340      7.38206         0.003471      0.003154      0.006388
      7.48885      2.11209     14.26740         0.000622      0.000221      0.004116
     -2.65723      6.11941      6.36987         0.001547     -0.000260     -0.002198
     -2.84976      6.21929     13.26230        -0.002199      0.000117     -0.001274
     -2.70364      6.13094     20.21396         0.000275      0.000777      0.000693
      3.94377      5.47117      0.44057        -0.000332      0.000613      0.001539
      3.97205      5.55222      7.38373        -0.001040     -0.003591      0.002989
      3.95491      5.47045     14.28565        -0.000487      0.002290      0.001575
      0.82525      2.87584      6.41724         0.002565      0.003430     -0.002555
      0.77705      2.43697     13.07912        -0.002814     -0.008949     -0.000969
      0.82378      2.83893     20.20083        -0.000350     -0.001147      0.001170
      1.94178      7.59458      3.89515         0.000856      0.001253     -0.000583
      1.98753      7.56062     10.79843        -0.007216     -0.006497     -0.006973
      1.94595      7.58634     17.72184        -0.000311      0.001352      0.002852
      2.90522      0.72327      2.93455         0.000169      0.001523      0.001319
      2.96484      0.74865      9.88772         0.001349     -0.001774     -0.004285
      2.87822      0.72356     16.75104         0.000486      0.001652      0.000415
     -2.74574      6.14510      3.87398         0.002233      0.001666     -0.002180
     -2.74473      6.13366     10.77849         0.007776     -0.002434     -0.004569
     -2.75039      6.13876     17.71155         0.000029     -0.000710      0.001359
      7.46722      2.14938      2.93770         0.000094      0.000958      0.000839
      7.36739      2.22485      9.85885         0.000721      0.001704     -0.000488
      7.47971      2.18133     16.76514        -0.002227      0.001317      0.001122
      0.82737      2.76794      3.91135        -0.001923     -0.000772     -0.003622
      0.85868      3.00043     10.66116         0.003626      0.004022      0.000720
      0.82626      2.82777     17.69544         0.001474      0.001525      0.001655
      3.95359      5.38384      2.94168         0.000974      0.000609      0.000548
      3.94349      5.44102      9.88556        -0.001460      0.001599     -0.003410
      3.94151      5.32401     16.78178        -0.000251     -0.003604      0.000009
     -0.84075      4.01997      1.68503        -0.000651     -0.000329      0.000756
     -0.89380      4.07449      8.60222         0.001800      0.004470      0.001620
     -0.82183      4.00425     15.45083         0.000430     -0.001180      0.001195
      5.62061      4.25772      5.13534         0.003045      0.002104     -0.000846
      5.69165      4.17905     12.04762        -0.000829      0.000190     -0.001899
      5.62539      4.24238     18.97075         0.000008      0.000108      0.000872
      1.70956      5.51965      1.69181         0.000669      0.001062      0.001142
      1.72012      5.56068      8.60517         0.000656      0.000309     -0.001897
      1.71240      5.54968     15.52067         0.001283      0.001009      0.001832
      3.05952      2.72391      5.15558        -0.001555      0.001610     -0.000047
      3.06782      2.69449     11.99398        -0.000261      0.001275     -0.000727
      3.06370      2.74421     18.94870         0.000709      0.000612      0.000074
     -0.85789      6.99116      1.68237         0.000847      0.001744      0.000685
     -0.84864      6.98282      8.63742         0.002505     -0.006840     -0.000612
     -0.86723      6.99439     15.51756        -0.001351      0.001587      0.001996
      5.65074      1.28622      5.15053         0.000880     -0.000030      0.001006
      5.65694      1.25465     12.03749        -0.000023     -0.002012     -0.000944
      5.63950      1.28031     18.95605        -0.000102      0.001080      0.000820
      5.02843      1.03048      1.64335         0.001443      0.001917      0.000406
      4.99090      1.03914      8.46762        -0.001331      0.001914     -0.001519
      5.03924      1.02984     15.50219         0.001531      0.001534     -0.000224
     -0.24883      7.24935      5.10140        -0.000751      0.000644      0.001553
     -0.15553      7.19107     12.05394        -0.001238      0.002255      0.005834
     -0.24671      7.23964     18.91401         0.000343      0.000801      0.000230
      6.15057      3.83350      1.63397        -0.000883      0.001761     -0.000245
      6.12129      3.84206      8.44908        -0.002585      0.001683     -0.000477
      6.15324      3.86759     15.45834        -0.002119      0.002120     -0.001507
     -1.36666      4.41252      5.08798         0.002659     -0.000008      0.000292
     -1.34947      4.53227     12.12550        -0.000585     -0.002689      0.005062
     -1.36885      4.43202     18.94125         0.000290      0.000241      0.000921
      3.15249      3.39937      1.64133         0.000169     -0.000055      0.000354
      3.16451      3.44656      8.54451         0.000486     -0.007427      0.000786
      3.10002      3.39342     15.41404        -0.001261     -0.002428     -0.002988
      1.62359      4.85105      5.10164         0.000623      0.002065     -0.000771
      1.60503      4.75230     12.28046        -0.001432     -0.001201      0.004408
      1.61526      4.86269     18.94478         0.000056      0.000806      0.000938
      4.77709      8.26713      1.91394         0.000514      0.000953      0.001779
      4.72605      8.20784      9.12193         0.008601      0.019516     -0.009900
      4.76623      8.26515     15.85828        -0.000454     -0.000053      0.000571
      4.77915      8.25646      5.36537         0.001399      0.001162     -0.003524
      0.07169      0.22521     11.84072        -0.006743     -0.009812     -0.015784
      4.77657      8.26456     19.16348        -0.000026      0.000255      0.001617
      1.19358      2.06609      1.66270         0.000158      0.000656     -0.000168
      1.18370      2.03847      8.56339        -0.000157      0.000692     -0.000102
      1.16968      2.02079     15.51663        -0.000886     -0.000517     -0.001077
      3.57630      6.19560      5.10161         0.000855      0.001333      0.000586
      3.55933      6.12908     12.12351        -0.000880      0.000830     -0.000313
      3.57394      6.19062     18.96683         0.000193      0.000175     -0.000468
      2.38551      8.26966      1.66292         0.000570      0.000724      0.000309
      7.09971      0.02547      8.53903        -0.002268      0.000930      0.001999
      7.18714      0.01030     15.54583        -0.000108     -0.000283      0.000021
     -2.38710      8.26711      5.09162         0.000738      0.001327      0.000842
     -2.17252      8.24444     12.05021        -0.002598     -0.000284      0.001171
     -2.37751      8.26903     18.95980         0.000176      0.000609     -0.000178
      5.96938      6.19596      1.65774         0.000456      0.000935     -0.000017
     -3.44359      6.18411      8.51335         0.004979     -0.001722      0.000912
      5.94204      6.22402     15.53687        -0.000025      0.000714     -0.000390
      8.35699      2.05290      5.09654        -0.000011      0.000421      0.001586
      7.98099      2.26851     12.04905         0.000886     -0.003082      0.001733
      8.35369      2.07067     18.96240         0.000101      0.000225     -0.000344
      0.01431      5.51555      6.83614         0.001719      0.000056      0.000466
      0.00882      5.58056     13.85497        -0.000941      0.000026      0.001549
      0.00252      5.52168     20.69445         0.000298      0.001037      0.000401
      4.75606      2.78752      6.78612        -0.000121      0.003176     -0.000438
      4.74231      2.73403     13.78663        -0.000030     -0.000273     -0.002042
      4.77190      2.74951     20.66567        -0.000114      0.000616     -0.000275
      4.77980      2.75406      3.38189         0.000995      0.000956      0.000888
      4.75701      2.74649     10.25477         0.000576     -0.000388      0.001656
      4.77482      2.78317     17.25619         0.000038      0.000653     -0.000303
     -0.00338      5.51487      3.37031         0.000268      0.001601      0.000231
      0.04978      5.44558     10.30605         0.000663      0.001529      0.003353
     -0.00295      5.49279     17.24418        -0.000145     -0.000042      0.000388
      3.67578      0.24901      1.67260        -0.000684      0.000259     -0.002272
      3.65781      0.23427      8.59305        -0.010586      0.014263      0.000476
      3.68385      0.25587     15.51662        -0.004508     -0.001984      0.000278
      1.10637      8.02550      5.12947         0.003094      0.006301      0.005142
      1.18014      8.00258     12.04412        -0.013843      0.003039      0.005042
      1.10578      8.02168     18.95605         0.000074      0.000195     -0.003202
      7.50191      3.04991      1.67260         0.004618      0.001467      0.000352
      7.47798      3.07832      8.56189         0.004673     -0.010463     -0.001488
      7.49124      3.06772     15.49819         0.003644     -0.004742     -0.002037
     -2.70828      5.20950      5.10999        -0.001968     -0.000016      0.004366
     -2.73943      5.25681     12.05336         0.004069     -0.005260      0.003511
     -2.72087      5.21517     18.96278         0.000313      0.001403     -0.000691
      3.15499      4.96144      1.67827         0.001136      0.003183     -0.000594
      3.16823      5.00957      8.59396         0.006502      0.017563     -0.002805
      3.14120      4.95174     15.50903        -0.000237      0.006027      0.001151
      1.61430      3.28892      5.14189         0.004250      0.000211      0.009775
      1.61005      3.21902     11.99752         0.002818      0.001528     -0.011907
      1.61672      3.29973     18.95106        -0.000519     -0.000735     -0.004406
      4.76856      8.22878      6.34272         0.000887     -0.000064      0.000627
      0.40308      1.05312     12.34364        -0.003551     -0.010573     -0.014116
     -4.76921      8.27165     20.14231         0.000317      0.000543     -0.001135
      4.77725      8.26325      2.89221         0.000549      0.000859      0.000215
      0.11365      0.36098     10.83381        -0.008767     -0.020214     -0.007672
     -4.77522      8.27445     16.83779         0.000288      0.000810      0.002478
      4.38255      7.41260      9.58661        -0.016275     -0.042530      0.006022
 -----------------------------------------------------------------------------------
    total drift:                                0.001463     -0.001754     -0.004088


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70190034 eV

  energy  without entropy=     -941.70190034  energy(sigma->0) =     -941.70190034
 
 d Force =-0.2782854E-02[-0.383E-02,-0.174E-02]  d Energy =-0.2883152E-02 0.100E-03
 d Force =-0.8886810E+00[-0.914E+00,-0.863E+00]  d Ewald  =-0.8901615E+00 0.148E-02


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


    POTLOK:  cpu time    0.06: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.54028     -4.40936     -0.26263
     -4.40936    -51.49252      0.05156
     -0.26263      0.05156    -49.88660
  FORCES: max atom, RMS     0.045934    0.007136
  FORCE total and by dimension    0.082292    0.042530
  Stress total and by dimension   86.806331   51.492518
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.327E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.6451
 eigenvalue spectrum of G is  2.6451


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


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

 real space projection operators:
  total allocation   :      61456.71 KBytes
  max/ min on nodes  :       5760.18       4792.12

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.61: real time   14.69


----------------------------------------- Iteration   30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.50: real time    1.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.62

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2277313E-02  (-0.1911656E+00)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8845268 magnetization 

 Broyden mixing:
  rms(total) = 0.27541E-01    rms(broyden)= 0.27361E-01
  rms(prec ) = 0.28128E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.61874387
  -Hartree energ DENC   =    -17320.89558859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94688422
  PAW double counting   =    101780.16424579  -101776.71375510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65106579
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69962287 eV

  energy without entropy =     -941.69962287  energy(sigma->0) =     -941.69962287


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




----------------------------------------- Iteration   30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4059164E-02  (-0.4555610E-02)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8843961 magnetization 

 Broyden mixing:
  rms(total) = 0.14332E-01    rms(broyden)= 0.14286E-01
  rms(prec ) = 0.14943E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9583
  0.9583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.61874387
  -Hartree energ DENC   =    -17320.89225020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94688444
  PAW double counting   =    101781.46747436  -101778.01992202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65552523
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70368203 eV

  energy without entropy =     -941.70368203  energy(sigma->0) =     -941.70368203


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




----------------------------------------- Iteration   30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4966
 total energy-change (2. order) : 0.3377928E-03  (-0.1295162E-03)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8844282 magnetization 

 Broyden mixing:
  rms(total) = 0.89457E-02    rms(broyden)= 0.89398E-02
  rms(prec ) = 0.93417E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6480
  1.0227  2.2732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.61874387
  -Hartree energ DENC   =    -17320.88014252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94648943
  PAW double counting   =    101781.06410618  -101777.61842072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66503323
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70334424 eV

  energy without entropy =     -941.70334424  energy(sigma->0) =     -941.70334424


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




----------------------------------------- Iteration   30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4186
 total energy-change (2. order) : 0.6098482E-04  (-0.1019275E-03)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8845535 magnetization 

 Broyden mixing:
  rms(total) = 0.27527E-02    rms(broyden)= 0.27486E-02
  rms(prec ) = 0.29262E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4047
  2.2346  0.9898  0.9898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.61874387
  -Hartree energ DENC   =    -17320.87024425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94669092
  PAW double counting   =    101780.21462130  -101776.77118858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67281926
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70328326 eV

  energy without entropy =     -941.70328326  energy(sigma->0) =     -941.70328326


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




----------------------------------------- Iteration   30(   5)  ---------------------------------------


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

 eigenvalue-minimisations  :  5744
 total energy-change (2. order) : 0.2822193E-04  (-0.6289003E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8844960 magnetization 

 Broyden mixing:
  rms(total) = 0.10597E-02    rms(broyden)= 0.10592E-02
  rms(prec ) = 0.11207E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3934
  2.3209  1.1660  1.1660  0.9208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.61874387
  -Hartree energ DENC   =    -17320.87337651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94697916
  PAW double counting   =    101780.25574800  -101776.81207164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67019066
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70325503 eV

  energy without entropy =     -941.70325503  energy(sigma->0) =     -941.70325503


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




----------------------------------------- Iteration   30(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 44
  RMM-DIIS:  cpu time    1.04: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.45

 eigenvalue-minimisations  :  5880
 total energy-change (2. order) :-0.1857843E-06  (-0.2409548E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8843995 magnetization 

 Broyden mixing:
  rms(total) = 0.52734E-03    rms(broyden)= 0.52676E-03
  rms(prec ) = 0.56154E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4649
  2.5166  1.0290  1.0290  1.3749  1.3749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.61874387
  -Hartree energ DENC   =    -17320.87509587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94717303
  PAW double counting   =    101780.25822969  -101776.81402673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66919196
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70325522 eV

  energy without entropy =     -941.70325522  energy(sigma->0) =     -941.70325522


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




----------------------------------------- Iteration   30(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  5041
 total energy-change (2. order) :-0.5983311E-06  (-0.1148432E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8844173 magnetization 

 Broyden mixing:
  rms(total) = 0.46773E-03    rms(broyden)= 0.46754E-03
  rms(prec ) = 0.50085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4475
  2.5988  2.0893  0.9782  0.9782  1.0202  1.0202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.61874387
  -Hartree energ DENC   =    -17320.87317507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94708431
  PAW double counting   =    101780.22502459  -101776.78023419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67161208
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70325582 eV

  energy without entropy =     -941.70325582  energy(sigma->0) =     -941.70325582


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




----------------------------------------- Iteration   30(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.11

 eigenvalue-minimisations  :  3757
 total energy-change (2. order) : 0.2759334E-06  (-0.4771643E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8844173 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.61874387
  -Hartree energ DENC   =    -17320.87529056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94725007
  PAW double counting   =    101780.23881717  -101776.79356644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67012239
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70325554 eV

  energy without entropy =     -941.70325554  energy(sigma->0) =     -941.70325554


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




 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 -71.2502       2 -71.6401       3 -71.5804       4 -71.3776       5 -71.7995
       6 -71.2403       7 -71.2383       8 -71.6279       9 -71.6129      10 -71.4153
      11 -71.7508      12 -71.2555      13 -71.2527      14 -71.5259      15 -71.5896
      16 -71.3826      17 -72.0765      18 -71.2385      19 -71.3362      20 -71.7995
      21 -71.3068      22 -71.2349      23 -71.6546      24 -71.4487      25 -71.3487
      26 -71.7170      27 -71.3163      28 -71.2268      29 -71.7140      30 -71.4318
      31 -71.3354      32 -71.7518      33 -71.3196      34 -71.2382      35 -71.7254
      36 -71.4494      37 -71.4664      38 -71.8165      39 -71.7842      40 -71.6148
      41 -72.0407      42 -71.5167      43 -71.4716      44 -71.7555      45 -71.7460
      46 -71.6210      47 -71.9672      48 -71.5129      49 -71.4707      50 -71.8169
      51 -71.7759      52 -71.5916      53 -72.1161      54 -71.5001      55 -71.4455
      56 -71.8726      57 -71.7095      58 -71.5634      59 -72.1284      60 -71.4867
      61 -71.4404      62 -71.8260      63 -71.6974      64 -71.5610      65 -72.0514
      66 -71.4970      67 -71.4504      68 -71.7768      69 -71.7337      70 -71.5774
      71 -72.0442      72 -71.4916      73 -70.9218      74 -71.5012      75 -71.0891
      76 -71.0874      77 -73.4121      78 -70.9731      79 -44.3478      80 -44.9432
      81 -44.6944      82 -44.4520      83 -45.2566      84 -44.3768      85 -44.3176
      86 -44.7491      87 -44.5244      88 -44.4645      89 -44.9477      90 -44.3793
      91 -44.3196      92 -44.8277      93 -44.5355      94 -44.4515      95 -45.0783
      96 -44.3678      97 -44.8650      98 -44.9003      99 -44.6451     100 -44.7196
     101 -45.0316     102 -44.5658     103 -44.7126     104 -45.0862     105 -44.8081
     106 -44.6188     107 -45.0460     108 -44.7271     109 -86.2848     110 -86.6750
     111 -86.5546     112 -86.4007     113 -86.8802     114 -86.3199     115 -86.2802
     116 -86.6703     117 -86.5633     118 -86.4184     119 -86.8146     120 -86.3307
     121 -86.2882     122 -86.6399     123 -86.5624     124 -86.4170     125 -86.8997
     126 -86.3277     127 -35.8408     128 -36.6780     129 -35.6920     130 -35.6508
     131 -36.3050     132 -35.7177     133 -36.2416
 
 
 
 E-fermi :   2.2566     XC(G=0): -10.0015     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3703      2.00000
      2     -36.2227      2.00000
      3     -36.1968      2.00000
      4     -36.1597      2.00000
      5     -36.1471      2.00000
      6     -36.0875      2.00000
      7     -36.0558      2.00000
      8     -36.0337      2.00000
      9     -35.9735      2.00000
     10     -35.9515      2.00000
     11     -35.9175      2.00000
     12     -35.8766      2.00000
     13     -35.8526      2.00000
     14     -35.8453      2.00000
     15     -35.8201      2.00000
     16     -35.8132      2.00000
     17     -35.7593      2.00000
     18     -35.7351      2.00000
     19     -35.6851      2.00000
     20     -35.6614      2.00000
     21     -35.6508      2.00000
     22     -35.5885      2.00000
     23     -35.5769      2.00000
     24     -35.5750      2.00000
     25     -35.5040      2.00000
     26     -35.5010      2.00000
     27     -35.4925      2.00000
     28     -35.4704      2.00000
     29     -35.4450      2.00000
     30     -35.4420      2.00000
     31     -18.6263      2.00000
     32     -18.5581      2.00000
     33     -18.5387      2.00000
     34     -18.4074      2.00000
     35     -18.3689      2.00000
     36     -18.2982      2.00000
     37     -18.2738      2.00000
     38     -18.2367      2.00000
     39     -18.2342      2.00000
     40     -18.1619      2.00000
     41     -18.1342      2.00000
     42     -18.0862      2.00000
     43     -18.0743      2.00000
     44     -18.0672      2.00000
     45     -18.0114      2.00000
     46     -18.0047      2.00000
     47     -17.9795      2.00000
     48     -17.8980      2.00000
     49     -17.8950      2.00000
     50     -17.6709      2.00000
     51     -17.5629      2.00000
     52     -17.5167      2.00000
     53     -17.5081      2.00000
     54     -17.4724      2.00000
     55     -17.4310      2.00000
     56     -17.4127      2.00000
     57     -17.3948      2.00000
     58     -17.3577      2.00000
     59     -17.3417      2.00000
     60     -17.3199      2.00000
     61     -17.2993      2.00000
     62     -17.2937      2.00000
     63     -17.2829      2.00000
     64     -17.2621      2.00000
     65     -17.2430      2.00000
     66     -17.2351      2.00000
     67     -17.1969      2.00000
     68     -17.1777      2.00000
     69     -17.1754      2.00000
     70     -17.1613      2.00000
     71     -17.1555      2.00000
     72     -17.1492      2.00000
     73     -17.1396      2.00000
     74     -17.1341      2.00000
     75     -17.1176      2.00000
     76     -17.1026      2.00000
     77     -17.0877      2.00000
     78     -17.0784      2.00000
     79     -17.0606      2.00000
     80     -17.0554      2.00000
     81     -17.0512      2.00000
     82     -17.0295      2.00000
     83     -17.0137      2.00000
     84     -17.0094      2.00000
     85     -17.0072      2.00000
     86     -16.9875      2.00000
     87     -16.9813      2.00000
     88     -16.9760      2.00000
     89     -16.9652      2.00000
     90     -16.9623      2.00000
     91     -16.9554      2.00000
     92     -16.9462      2.00000
     93     -16.9416      2.00000
     94     -16.9285      2.00000
     95     -16.9108      2.00000
     96     -16.9024      2.00000
     97     -16.8843      2.00000
     98     -16.8772      2.00000
     99     -16.8709      2.00000
    100     -16.8586      2.00000
    101     -16.8446      2.00000
    102     -16.8423      2.00000
    103     -16.8304      2.00000
    104     -16.8270      2.00000
    105     -16.8175      2.00000
    106     -16.8094      2.00000
    107     -16.8011      2.00000
    108     -16.7877      2.00000
    109     -16.7801      2.00000
    110     -16.7580      2.00000
    111     -16.7493      2.00000
    112     -16.7381      2.00000
    113     -16.7166      2.00000
    114     -16.7144      2.00000
    115     -16.7122      2.00000
    116     -16.7071      2.00000
    117     -16.6929      2.00000
    118     -16.6904      2.00000
    119     -16.6739      2.00000
    120     -16.6614      2.00000
    121     -16.6464      2.00000
    122     -16.6333      2.00000
    123     -16.6121      2.00000
    124     -16.6074      2.00000
    125     -16.6018      2.00000
    126     -16.5887      2.00000
    127     -16.5785      2.00000
    128     -16.5751      2.00000
    129     -16.5552      2.00000
    130     -16.5536      2.00000
    131     -16.5399      2.00000
    132     -16.5007      2.00000
    133     -16.4991      2.00000
    134     -16.4677      2.00000
    135     -16.4306      2.00000
    136     -16.4302      2.00000
    137     -16.4124      2.00000
    138     -16.3646      2.00000
    139     -16.3564      2.00000
    140     -15.7501      2.00000
    141     -15.6836      2.00000
    142     -15.6719      2.00000
    143     -15.6404      2.00000
    144     -15.5598      2.00000
    145     -15.5064      2.00000
    146     -15.4669      2.00000
    147     -15.4619      2.00000
    148     -15.4408      2.00000
    149     -15.4378      2.00000
    150     -15.4120      2.00000
    151     -15.3810      2.00000
    152     -15.3522      2.00000
    153     -15.3475      2.00000
    154     -15.3456      2.00000
    155     -15.3348      2.00000
    156     -15.3288      2.00000
    157     -15.2951      2.00000
    158     -15.2730      2.00000
    159     -15.2689      2.00000
    160     -15.2381      2.00000
    161     -15.2067      2.00000
    162     -15.1927      2.00000
    163     -15.1894      2.00000
    164     -15.1850      2.00000
    165     -15.1825      2.00000
    166     -15.1629      2.00000
    167     -15.1467      2.00000
    168     -15.1346      2.00000
    169     -15.1281      2.00000
    170     -15.1206      2.00000
    171     -15.1025      2.00000
    172     -15.1002      2.00000
    173     -15.0770      2.00000
    174     -15.0701      2.00000
    175     -15.0693      2.00000
    176     -15.0208      2.00000
    177     -15.0051      2.00000
    178     -15.0039      2.00000
    179     -14.9845      2.00000
    180     -14.9750      2.00000
    181     -14.9719      2.00000
    182     -14.9422      2.00000
    183     -14.9393      2.00000
    184     -14.9338      2.00000
    185     -14.9302      2.00000
    186     -14.9034      2.00000
    187     -14.8772      2.00000
    188     -14.8713      2.00000
    189     -14.8414      2.00000
    190     -14.8384      2.00000
    191     -14.8370      2.00000
    192     -14.7751      2.00000
    193     -14.7710      2.00000
    194     -14.7560      2.00000
    195     -14.6582      2.00000
    196     -14.6391      2.00000
    197     -14.5373      2.00000
    198     -14.4701      2.00000
    199      -6.1980      2.00000
    200      -5.4882      2.00000
    201      -5.2174      2.00000
    202      -5.1766      2.00000
    203      -5.1658      2.00000
    204      -5.1048      2.00000
    205      -5.0157      2.00000
    206      -4.9961      2.00000
    207      -4.9567      2.00000
    208      -4.9092      2.00000
    209      -4.8987      2.00000
    210      -4.8263      2.00000
    211      -4.7752      2.00000
    212      -4.7610      2.00000
    213      -4.6779      2.00000
    214      -4.6713      2.00000
    215      -4.6566      2.00000
    216      -4.6031      2.00000
    217      -4.6016      2.00000
    218      -3.3618      2.00000
    219      -3.3212      2.00000
    220      -3.2871      2.00000
    221      -3.2333      2.00000
    222      -3.1522      2.00000
    223      -3.1005      2.00000
    224      -3.0841      2.00000
    225      -3.0552      2.00000
    226      -3.0524      2.00000
    227      -2.9795      2.00000
    228      -2.9677      2.00000
    229      -2.9584      2.00000
    230      -2.9294      2.00000
    231      -2.9171      2.00000
    232      -2.9004      2.00000
    233      -2.8742      2.00000
    234      -2.8576      2.00000
    235      -2.8526      2.00000
    236      -2.8334      2.00000
    237      -2.8134      2.00000
    238      -2.7976      2.00000
    239      -2.7846      2.00000
    240      -2.7749      2.00000
    241      -2.7651      2.00000
    242      -2.7504      2.00000
    243      -2.7285      2.00000
    244      -2.7111      2.00000
    245      -2.6759      2.00000
    246      -2.6600      2.00000
    247      -2.6434      2.00000
    248      -2.6385      2.00000
    249      -2.6268      2.00000
    250      -2.6163      2.00000
    251      -2.6001      2.00000
    252      -2.5930      2.00000
    253      -2.5500      2.00000
    254      -2.5275      2.00000
    255      -2.5165      2.00000
    256      -2.5119      2.00000
    257      -2.4940      2.00000
    258      -2.4762      2.00000
    259      -2.4622      2.00000
    260      -2.4535      2.00000
    261      -2.3969      2.00000
    262      -2.3824      2.00000
    263      -2.3744      2.00000
    264      -2.3581      2.00000
    265      -2.3528      2.00000
    266      -2.3288      2.00000
    267      -2.3075      2.00000
    268      -2.2947      2.00000
    269      -2.2877      2.00000
    270      -2.2079      2.00000
    271      -2.2034      2.00000
    272      -2.1981      2.00000
    273      -2.1781      2.00000
    274      -2.1743      2.00000
    275      -2.1716      2.00000
    276      -1.9476      2.00000
    277      -1.6407      2.00000
    278      -1.3342      2.00000
    279      -1.2645      2.00000
    280      -1.2446      2.00000
    281      -1.0757      2.00000
    282      -1.0656      2.00000
    283      -1.0109      2.00000
    284      -0.9599      2.00000
    285      -0.9197      2.00000
    286      -0.9148      2.00000
    287      -0.8832      2.00000
    288      -0.8654      2.00000
    289      -0.8498      2.00000
    290      -0.8257      2.00000
    291      -0.7604      2.00000
    292      -0.7519      2.00000
    293      -0.7177      2.00000
    294      -0.7125      2.00000
    295      -0.6783      2.00000
    296      -0.6512      2.00000
    297      -0.6419      2.00000
    298      -0.6259      2.00000
    299      -0.6086      2.00000
    300      -0.5890      2.00000
    301      -0.5740      2.00000
    302      -0.5642      2.00000
    303      -0.5540      2.00000
    304      -0.5369      2.00000
    305      -0.5182      2.00000
    306      -0.4958      2.00000
    307      -0.4541      2.00000
    308      -0.4367      2.00000
    309      -0.4129      2.00000
    310      -0.4071      2.00000
    311      -0.4021      2.00000
    312      -0.3903      2.00000
    313      -0.3854      2.00000
    314      -0.3764      2.00000
    315      -0.3704      2.00000
    316      -0.3520      2.00000
    317      -0.3195      2.00000
    318      -0.3098      2.00000
    319      -0.2943      2.00000
    320      -0.2838      2.00000
    321      -0.2672      2.00000
    322      -0.2590      2.00000
    323      -0.2314      2.00000
    324      -0.2270      2.00000
    325      -0.1927      2.00000
    326      -0.1842      2.00000
    327      -0.1356      2.00000
    328      -0.1302      2.00000
    329      -0.1198      2.00000
    330      -0.1129      2.00000
    331      -0.1019      2.00000
    332      -0.0965      2.00000
    333      -0.0760      2.00000
    334      -0.0644      2.00000
    335      -0.0369      2.00000
    336      -0.0073      2.00000
    337       0.0005      2.00000
    338       0.0205      2.00000
    339       0.0600      2.00000
    340       0.0719      2.00000
    341       0.0919      2.00000
    342       0.1460      2.00000
    343       0.1538      2.00000
    344       0.1611      2.00000
    345       0.1742      2.00000
    346       0.2079      2.00000
    347       0.2208      2.00000
    348       0.2275      2.00000
    349       0.2612      2.00000
    350       0.2662      2.00000
    351       0.2711      2.00000
    352       0.2741      2.00000
    353       0.2830      2.00000
    354       0.3081      2.00000
    355       0.3609      2.00000
    356       0.3671      2.00000
    357       0.3751      2.00000
    358       0.3901      2.00000
    359       0.4002      2.00000
    360       0.4311      2.00000
    361       0.4382      2.00000
    362       0.4446      2.00000
    363       0.5068      2.00000
    364       0.5106      2.00000
    365       0.5567      2.00000
    366       0.6342      2.00000
    367       0.6371      2.00000
    368       0.7345      2.00000
    369       0.7669      2.00000
    370       0.7903      2.00000
    371       0.8822      2.00000
    372       0.9054      2.00000
    373       0.9247      2.00000
    374       0.9805      2.00000
    375       0.9960      2.00000
    376       1.0053      2.00000
    377       1.0251      2.00000
    378       1.0322      2.00000
    379       1.0618      2.00000
    380       1.0634      2.00000
    381       1.0897      2.00000
    382       1.1077      2.00000
    383       1.1321      2.00000
    384       1.1544      2.00000
    385       1.1657      2.00000
    386       1.1722      2.00000
    387       1.1890      2.00000
    388       1.1971      2.00000
    389       1.2076      2.00000
    390       1.2294      2.00000
    391       1.2499      2.00000
    392       1.2764      2.00000
    393       1.2817      2.00000
    394       1.2993      2.00000
    395       1.3066      2.00000
    396       1.3104      2.00000
    397       1.3322      2.00000
    398       1.3594      2.00000
    399       1.3972      2.00000
    400       1.4130      2.00000
    401       1.4254      2.00000
    402       1.4392      2.00000
    403       1.4471      2.00000
    404       1.4675      2.00000
    405       1.4706      2.00000
    406       1.4756      2.00000
    407       1.4969      2.00000
    408       1.5110      2.00000
    409       1.5204      2.00000
    410       1.5578      2.00000
    411       1.5655      2.00000
    412       1.5745      2.00000
    413       1.6013      2.00000
    414       1.6107      2.00000
    415       1.6219      2.00000
    416       1.6391      2.00000
    417       1.6585      2.00000
    418       1.6867      2.00000
    419       1.7051      2.00000
    420       1.7238      2.00000
    421       1.7275      2.00000
    422       1.7573      2.00000
    423       1.7631      2.00000
    424       1.8228      2.00000
    425       1.8293      2.00000
    426       1.8449      2.00000
    427       1.8992      2.00000
    428       1.9002      2.00000
    429       1.9248      2.00000
    430       1.9755      2.00000
    431       1.9818      2.00000
    432       1.9953      2.00000
    433       7.0286      0.00000
    434       7.6761      0.00000
    435       7.7358      0.00000
    436       8.1205      0.00000
    437       8.1592      0.00000
    438       8.2568      0.00000
    439       8.3537      0.00000
    440       8.4165      0.00000
    441       8.4317      0.00000
    442       8.4874      0.00000
    443       8.5140      0.00000
    444       8.5479      0.00000
    445       8.5676      0.00000
    446       8.5917      0.00000
    447       8.6095      0.00000
    448       8.6418      0.00000
    449       8.7008      0.00000
    450       8.7072      0.00000
    451       8.7348      0.00000
    452       8.7507      0.00000
    453       8.7714      0.00000
    454       8.8041      0.00000
    455       8.8390      0.00000
    456       8.8535      0.00000
    457       8.8810      0.00000
    458       8.8907      0.00000
    459       8.9200      0.00000
    460       8.9290      0.00000
    461       8.9333      0.00000
    462       8.9381      0.00000
    463       8.9634      0.00000
    464       8.9713      0.00000
    465       8.9877      0.00000
    466       8.9961      0.00000
    467       9.0314      0.00000
    468       9.0483      0.00000
    469       9.0734      0.00000
    470       9.1042      0.00000
    471       9.1332      0.00000
    472       9.1786      0.00000
    473       9.1908      0.00000
    474       9.2102      0.00000
    475       9.2157      0.00000
    476       9.2281      0.00000
    477       9.2327      0.00000
    478       9.2608      0.00000
    479       9.2708      0.00000
    480       9.2909      0.00000
    481       9.2975      0.00000
    482       9.3029      0.00000
    483       9.3128      0.00000
    484       9.3267      0.00000
    485       9.3558      0.00000
    486       9.3815      0.00000
    487       9.3894      0.00000
    488       9.4171      0.00000
    489       9.4312      0.00000
    490       9.4425      0.00000
    491       9.4625      0.00000
    492       9.4671      0.00000
    493       9.4795      0.00000
    494       9.4826      0.00000
    495       9.5046      0.00000
    496       9.5163      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5614      0.00000
    500       9.5859      0.00000
    501       9.6114      0.00000
    502       9.6163      0.00000
    503       9.6253      0.00000
    504       9.6386      0.00000
    505       9.6527      0.00000
    506       9.6632      0.00000
    507       9.6771      0.00000
    508       9.6783      0.00000
    509       9.6883      0.00000
    510       9.7165      0.00000
    511       9.7217      0.00000
    512       9.7322      0.00000
    513       9.7601      0.00000
    514       9.7627      0.00000
    515       9.7798      0.00000
    516       9.7967      0.00000
    517       9.8043      0.00000
    518       9.8079      0.00000
    519       9.8276      0.00000
    520       9.8448      0.00000
    521       9.8501      0.00000
    522       9.8693      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3703      2.00000
      2     -36.2227      2.00000
      3     -36.1968      2.00000
      4     -36.1597      2.00000
      5     -36.1471      2.00000
      6     -36.0875      2.00000
      7     -36.0558      2.00000
      8     -36.0337      2.00000
      9     -35.9735      2.00000
     10     -35.9515      2.00000
     11     -35.9175      2.00000
     12     -35.8766      2.00000
     13     -35.8526      2.00000
     14     -35.8453      2.00000
     15     -35.8201      2.00000
     16     -35.8132      2.00000
     17     -35.7593      2.00000
     18     -35.7351      2.00000
     19     -35.6851      2.00000
     20     -35.6614      2.00000
     21     -35.6508      2.00000
     22     -35.5885      2.00000
     23     -35.5769      2.00000
     24     -35.5750      2.00000
     25     -35.5041      2.00000
     26     -35.5010      2.00000
     27     -35.4925      2.00000
     28     -35.4704      2.00000
     29     -35.4450      2.00000
     30     -35.4419      2.00000
     31     -18.6564      2.00000
     32     -18.5797      2.00000
     33     -18.4991      2.00000
     34     -18.4354      2.00000
     35     -18.3545      2.00000
     36     -18.3249      2.00000
     37     -18.2682      2.00000
     38     -18.2419      2.00000
     39     -18.2016      2.00000
     40     -18.1598      2.00000
     41     -18.1041      2.00000
     42     -18.0833      2.00000
     43     -18.0710      2.00000
     44     -18.0513      2.00000
     45     -18.0273      2.00000
     46     -18.0075      2.00000
     47     -17.9752      2.00000
     48     -17.9193      2.00000
     49     -17.8657      2.00000
     50     -17.6268      2.00000
     51     -17.5968      2.00000
     52     -17.5046      2.00000
     53     -17.4876      2.00000
     54     -17.4659      2.00000
     55     -17.4489      2.00000
     56     -17.4310      2.00000
     57     -17.3843      2.00000
     58     -17.3614      2.00000
     59     -17.3315      2.00000
     60     -17.3179      2.00000
     61     -17.3099      2.00000
     62     -17.2788      2.00000
     63     -17.2697      2.00000
     64     -17.2558      2.00000
     65     -17.2351      2.00000
     66     -17.2252      2.00000
     67     -17.2090      2.00000
     68     -17.2052      2.00000
     69     -17.1798      2.00000
     70     -17.1646      2.00000
     71     -17.1567      2.00000
     72     -17.1500      2.00000
     73     -17.1411      2.00000
     74     -17.1329      2.00000
     75     -17.1190      2.00000
     76     -17.1141      2.00000
     77     -17.1063      2.00000
     78     -17.0788      2.00000
     79     -17.0678      2.00000
     80     -17.0582      2.00000
     81     -17.0565      2.00000
     82     -17.0331      2.00000
     83     -17.0289      2.00000
     84     -17.0174      2.00000
     85     -17.0041      2.00000
     86     -16.9898      2.00000
     87     -16.9837      2.00000
     88     -16.9796      2.00000
     89     -16.9704      2.00000
     90     -16.9630      2.00000
     91     -16.9520      2.00000
     92     -16.9435      2.00000
     93     -16.9374      2.00000
     94     -16.9284      2.00000
     95     -16.9167      2.00000
     96     -16.9019      2.00000
     97     -16.8906      2.00000
     98     -16.8801      2.00000
     99     -16.8598      2.00000
    100     -16.8464      2.00000
    101     -16.8434      2.00000
    102     -16.8380      2.00000
    103     -16.8364      2.00000
    104     -16.8243      2.00000
    105     -16.8209      2.00000
    106     -16.8096      2.00000
    107     -16.8001      2.00000
    108     -16.7754      2.00000
    109     -16.7694      2.00000
    110     -16.7657      2.00000
    111     -16.7508      2.00000
    112     -16.7415      2.00000
    113     -16.7331      2.00000
    114     -16.7248      2.00000
    115     -16.7177      2.00000
    116     -16.7143      2.00000
    117     -16.7048      2.00000
    118     -16.6823      2.00000
    119     -16.6666      2.00000
    120     -16.6554      2.00000
    121     -16.6316      2.00000
    122     -16.6279      2.00000
    123     -16.6100      2.00000
    124     -16.6058      2.00000
    125     -16.6012      2.00000
    126     -16.5873      2.00000
    127     -16.5846      2.00000
    128     -16.5725      2.00000
    129     -16.5593      2.00000
    130     -16.5508      2.00000
    131     -16.5384      2.00000
    132     -16.5136      2.00000
    133     -16.4867      2.00000
    134     -16.4735      2.00000
    135     -16.4440      2.00000
    136     -16.4156      2.00000
    137     -16.3971      2.00000
    138     -16.3780      2.00000
    139     -16.3592      2.00000
    140     -15.7467      2.00000
    141     -15.6932      2.00000
    142     -15.6752      2.00000
    143     -15.6018      2.00000
    144     -15.5516      2.00000
    145     -15.5125      2.00000
    146     -15.4929      2.00000
    147     -15.4789      2.00000
    148     -15.4394      2.00000
    149     -15.4163      2.00000
    150     -15.4089      2.00000
    151     -15.3889      2.00000
    152     -15.3761      2.00000
    153     -15.3577      2.00000
    154     -15.3384      2.00000
    155     -15.3253      2.00000
    156     -15.3138      2.00000
    157     -15.2896      2.00000
    158     -15.2747      2.00000
    159     -15.2616      2.00000
    160     -15.2363      2.00000
    161     -15.2210      2.00000
    162     -15.2152      2.00000
    163     -15.2004      2.00000
    164     -15.1897      2.00000
    165     -15.1796      2.00000
    166     -15.1553      2.00000
    167     -15.1516      2.00000
    168     -15.1444      2.00000
    169     -15.1285      2.00000
    170     -15.1208      2.00000
    171     -15.0977      2.00000
    172     -15.0813      2.00000
    173     -15.0716      2.00000
    174     -15.0633      2.00000
    175     -15.0598      2.00000
    176     -15.0510      2.00000
    177     -15.0251      2.00000
    178     -15.0133      2.00000
    179     -15.0063      2.00000
    180     -14.9801      2.00000
    181     -14.9645      2.00000
    182     -14.9564      2.00000
    183     -14.9401      2.00000
    184     -14.9263      2.00000
    185     -14.9011      2.00000
    186     -14.8975      2.00000
    187     -14.8768      2.00000
    188     -14.8648      2.00000
    189     -14.8427      2.00000
    190     -14.8380      2.00000
    191     -14.8042      2.00000
    192     -14.7840      2.00000
    193     -14.7682      2.00000
    194     -14.7469      2.00000
    195     -14.6438      2.00000
    196     -14.6289      2.00000
    197     -14.5263      2.00000
    198     -14.4744      2.00000
    199      -6.2084      2.00000
    200      -5.3778      2.00000
    201      -5.2788      2.00000
    202      -5.1932      2.00000
    203      -5.1259      2.00000
    204      -5.0496      2.00000
    205      -5.0285      2.00000
    206      -4.9982      2.00000
    207      -4.9510      2.00000
    208      -4.9158      2.00000
    209      -4.9062      2.00000
    210      -4.8235      2.00000
    211      -4.8022      2.00000
    212      -4.7789      2.00000
    213      -4.7144      2.00000
    214      -4.6849      2.00000
    215      -4.6668      2.00000
    216      -4.6140      2.00000
    217      -4.5467      2.00000
    218      -3.5757      2.00000
    219      -3.4350      2.00000
    220      -3.3371      2.00000
    221      -3.2543      2.00000
    222      -3.1594      2.00000
    223      -3.1481      2.00000
    224      -3.1214      2.00000
    225      -3.1059      2.00000
    226      -3.0741      2.00000
    227      -3.0302      2.00000
    228      -3.0040      2.00000
    229      -2.9772      2.00000
    230      -2.9749      2.00000
    231      -2.9504      2.00000
    232      -2.9225      2.00000
    233      -2.9081      2.00000
    234      -2.8729      2.00000
    235      -2.8442      2.00000
    236      -2.8294      2.00000
    237      -2.8131      2.00000
    238      -2.7980      2.00000
    239      -2.7666      2.00000
    240      -2.7601      2.00000
    241      -2.7500      2.00000
    242      -2.7408      2.00000
    243      -2.7179      2.00000
    244      -2.7050      2.00000
    245      -2.6824      2.00000
    246      -2.6702      2.00000
    247      -2.6484      2.00000
    248      -2.6220      2.00000
    249      -2.6098      2.00000
    250      -2.6026      2.00000
    251      -2.5839      2.00000
    252      -2.5604      2.00000
    253      -2.5432      2.00000
    254      -2.5305      2.00000
    255      -2.5184      2.00000
    256      -2.5143      2.00000
    257      -2.4951      2.00000
    258      -2.4496      2.00000
    259      -2.4338      2.00000
    260      -2.4015      2.00000
    261      -2.3893      2.00000
    262      -2.3832      2.00000
    263      -2.3654      2.00000
    264      -2.3323      2.00000
    265      -2.3153      2.00000
    266      -2.2882      2.00000
    267      -2.2651      2.00000
    268      -2.2421      2.00000
    269      -2.2271      2.00000
    270      -2.2212      2.00000
    271      -2.1795      2.00000
    272      -2.1461      2.00000
    273      -2.1258      2.00000
    274      -2.0981      2.00000
    275      -2.0658      2.00000
    276      -1.9476      2.00000
    277      -1.6346      2.00000
    278      -1.3164      2.00000
    279      -1.1970      2.00000
    280      -1.0786      2.00000
    281      -1.0708      2.00000
    282      -1.0140      2.00000
    283      -0.9729      2.00000
    284      -0.9474      2.00000
    285      -0.9185      2.00000
    286      -0.8677      2.00000
    287      -0.8252      2.00000
    288      -0.8104      2.00000
    289      -0.8097      2.00000
    290      -0.7741      2.00000
    291      -0.7691      2.00000
    292      -0.7420      2.00000
    293      -0.7173      2.00000
    294      -0.7121      2.00000
    295      -0.6755      2.00000
    296      -0.6653      2.00000
    297      -0.6580      2.00000
    298      -0.6325      2.00000
    299      -0.6157      2.00000
    300      -0.6033      2.00000
    301      -0.5902      2.00000
    302      -0.5731      2.00000
    303      -0.5532      2.00000
    304      -0.5296      2.00000
    305      -0.5137      2.00000
    306      -0.4886      2.00000
    307      -0.4822      2.00000
    308      -0.4538      2.00000
    309      -0.4460      2.00000
    310      -0.4235      2.00000
    311      -0.3948      2.00000
    312      -0.3940      2.00000
    313      -0.3689      2.00000
    314      -0.3660      2.00000
    315      -0.3553      2.00000
    316      -0.3284      2.00000
    317      -0.3199      2.00000
    318      -0.3141      2.00000
    319      -0.3041      2.00000
    320      -0.2947      2.00000
    321      -0.2628      2.00000
    322      -0.2429      2.00000
    323      -0.2360      2.00000
    324      -0.2274      2.00000
    325      -0.2176      2.00000
    326      -0.2051      2.00000
    327      -0.1796      2.00000
    328      -0.1593      2.00000
    329      -0.1526      2.00000
    330      -0.1327      2.00000
    331      -0.1265      2.00000
    332      -0.1076      2.00000
    333      -0.0753      2.00000
    334      -0.0612      2.00000
    335      -0.0517      2.00000
    336      -0.0165      2.00000
    337       0.0026      2.00000
    338       0.0104      2.00000
    339       0.0339      2.00000
    340       0.0410      2.00000
    341       0.0532      2.00000
    342       0.0806      2.00000
    343       0.0917      2.00000
    344       0.1127      2.00000
    345       0.1516      2.00000
    346       0.1572      2.00000
    347       0.1955      2.00000
    348       0.2064      2.00000
    349       0.2169      2.00000
    350       0.2310      2.00000
    351       0.2475      2.00000
    352       0.2764      2.00000
    353       0.2921      2.00000
    354       0.3225      2.00000
    355       0.3281      2.00000
    356       0.3702      2.00000
    357       0.4051      2.00000
    358       0.4135      2.00000
    359       0.4466      2.00000
    360       0.4613      2.00000
    361       0.4766      2.00000
    362       0.5149      2.00000
    363       0.5357      2.00000
    364       0.5705      2.00000
    365       0.6226      2.00000
    366       0.6715      2.00000
    367       0.6909      2.00000
    368       0.7063      2.00000
    369       0.7113      2.00000
    370       0.7405      2.00000
    371       0.8220      2.00000
    372       0.8931      2.00000
    373       0.9164      2.00000
    374       0.9527      2.00000
    375       0.9805      2.00000
    376       0.9850      2.00000
    377       1.0443      2.00000
    378       1.0650      2.00000
    379       1.0677      2.00000
    380       1.0868      2.00000
    381       1.1102      2.00000
    382       1.1207      2.00000
    383       1.1330      2.00000
    384       1.1673      2.00000
    385       1.1952      2.00000
    386       1.2104      2.00000
    387       1.2178      2.00000
    388       1.2363      2.00000
    389       1.2465      2.00000
    390       1.2615      2.00000
    391       1.2699      2.00000
    392       1.2809      2.00000
    393       1.2952      2.00000
    394       1.3158      2.00000
    395       1.3205      2.00000
    396       1.3273      2.00000
    397       1.3482      2.00000
    398       1.3683      2.00000
    399       1.3925      2.00000
    400       1.4023      2.00000
    401       1.4069      2.00000
    402       1.4228      2.00000
    403       1.4415      2.00000
    404       1.4521      2.00000
    405       1.4597      2.00000
    406       1.4601      2.00000
    407       1.4844      2.00000
    408       1.4989      2.00000
    409       1.5073      2.00000
    410       1.5147      2.00000
    411       1.5564      2.00000
    412       1.5594      2.00000
    413       1.5825      2.00000
    414       1.5858      2.00000
    415       1.6004      2.00000
    416       1.6145      2.00000
    417       1.6245      2.00000
    418       1.6451      2.00000
    419       1.6770      2.00000
    420       1.7083      2.00000
    421       1.7218      2.00000
    422       1.7415      2.00000
    423       1.7473      2.00000
    424       1.7608      2.00000
    425       1.7684      2.00000
    426       1.7984      2.00000
    427       1.8288      2.00000
    428       1.8818      2.00000
    429       1.9226      2.00000
    430       1.9341      2.00000
    431       1.9938      2.00000
    432       2.0294      2.00000
    433       7.6101      0.00000
    434       7.9566      0.00000
    435       8.0492      0.00000
    436       8.1066      0.00000
    437       8.1889      0.00000
    438       8.2163      0.00000
    439       8.2914      0.00000
    440       8.3913      0.00000
    441       8.4085      0.00000
    442       8.4513      0.00000
    443       8.4765      0.00000
    444       8.5103      0.00000
    445       8.5454      0.00000
    446       8.6001      0.00000
    447       8.6058      0.00000
    448       8.6450      0.00000
    449       8.6520      0.00000
    450       8.6724      0.00000
    451       8.6996      0.00000
    452       8.7511      0.00000
    453       8.7707      0.00000
    454       8.8015      0.00000
    455       8.8063      0.00000
    456       8.8199      0.00000
    457       8.8473      0.00000
    458       8.8664      0.00000
    459       8.8879      0.00000
    460       8.9154      0.00000
    461       8.9212      0.00000
    462       8.9686      0.00000
    463       8.9874      0.00000
    464       8.9993      0.00000
    465       9.0180      0.00000
    466       9.0536      0.00000
    467       9.0787      0.00000
    468       9.0880      0.00000
    469       9.1098      0.00000
    470       9.1219      0.00000
    471       9.1498      0.00000
    472       9.1517      0.00000
    473       9.1614      0.00000
    474       9.1719      0.00000
    475       9.2028      0.00000
    476       9.2124      0.00000
    477       9.2424      0.00000
    478       9.2522      0.00000
    479       9.2615      0.00000
    480       9.2804      0.00000
    481       9.2888      0.00000
    482       9.2917      0.00000
    483       9.3059      0.00000
    484       9.3277      0.00000
    485       9.3457      0.00000
    486       9.3586      0.00000
    487       9.3642      0.00000
    488       9.3818      0.00000
    489       9.3921      0.00000
    490       9.4090      0.00000
    491       9.4301      0.00000
    492       9.4381      0.00000
    493       9.4482      0.00000
    494       9.4663      0.00000
    495       9.4976      0.00000
    496       9.5025      0.00000
    497       9.5201      0.00000
    498       9.5382      0.00000
    499       9.5419      0.00000
    500       9.5667      0.00000
    501       9.5764      0.00000
    502       9.5844      0.00000
    503       9.5942      0.00000
    504       9.5972      0.00000
    505       9.6176      0.00000
    506       9.6316      0.00000
    507       9.6477      0.00000
    508       9.6591      0.00000
    509       9.6710      0.00000
    510       9.6770      0.00000
    511       9.6906      0.00000
    512       9.7036      0.00000
    513       9.7105      0.00000
    514       9.7348      0.00000
    515       9.7511      0.00000
    516       9.7607      0.00000
    517       9.7926      0.00000
    518       9.8092      0.00000
    519       9.8205      0.00000
    520       9.8320      0.00000
    521       9.8510      0.00000
    522       9.8699      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3703      2.00000
      2     -36.2227      2.00000
      3     -36.1968      2.00000
      4     -36.1597      2.00000
      5     -36.1471      2.00000
      6     -36.0875      2.00000
      7     -36.0558      2.00000
      8     -36.0337      2.00000
      9     -35.9735      2.00000
     10     -35.9515      2.00000
     11     -35.9175      2.00000
     12     -35.8766      2.00000
     13     -35.8526      2.00000
     14     -35.8453      2.00000
     15     -35.8201      2.00000
     16     -35.8132      2.00000
     17     -35.7593      2.00000
     18     -35.7351      2.00000
     19     -35.6851      2.00000
     20     -35.6614      2.00000
     21     -35.6508      2.00000
     22     -35.5885      2.00000
     23     -35.5769      2.00000
     24     -35.5750      2.00000
     25     -35.5041      2.00000
     26     -35.5010      2.00000
     27     -35.4925      2.00000
     28     -35.4704      2.00000
     29     -35.4450      2.00000
     30     -35.4419      2.00000
     31     -18.6560      2.00000
     32     -18.5446      2.00000
     33     -18.5353      2.00000
     34     -18.4236      2.00000
     35     -18.3775      2.00000
     36     -18.3208      2.00000
     37     -18.2563      2.00000
     38     -18.2524      2.00000
     39     -18.1988      2.00000
     40     -18.1650      2.00000
     41     -18.1005      2.00000
     42     -18.0847      2.00000
     43     -18.0695      2.00000
     44     -18.0542      2.00000
     45     -18.0275      2.00000
     46     -18.0034      2.00000
     47     -17.9759      2.00000
     48     -17.9267      2.00000
     49     -17.8646      2.00000
     50     -17.6074      2.00000
     51     -17.5766      2.00000
     52     -17.5188      2.00000
     53     -17.4999      2.00000
     54     -17.4453      2.00000
     55     -17.4246      2.00000
     56     -17.4137      2.00000
     57     -17.4086      2.00000
     58     -17.3613      2.00000
     59     -17.3581      2.00000
     60     -17.3278      2.00000
     61     -17.3174      2.00000
     62     -17.2950      2.00000
     63     -17.2645      2.00000
     64     -17.2528      2.00000
     65     -17.2360      2.00000
     66     -17.2205      2.00000
     67     -17.2116      2.00000
     68     -17.2061      2.00000
     69     -17.1990      2.00000
     70     -17.1634      2.00000
     71     -17.1494      2.00000
     72     -17.1423      2.00000
     73     -17.1363      2.00000
     74     -17.1210      2.00000
     75     -17.1181      2.00000
     76     -17.1092      2.00000
     77     -17.0946      2.00000
     78     -17.0884      2.00000
     79     -17.0752      2.00000
     80     -17.0668      2.00000
     81     -17.0437      2.00000
     82     -17.0388      2.00000
     83     -17.0305      2.00000
     84     -17.0183      2.00000
     85     -17.0047      2.00000
     86     -17.0003      2.00000
     87     -16.9908      2.00000
     88     -16.9804      2.00000
     89     -16.9678      2.00000
     90     -16.9639      2.00000
     91     -16.9477      2.00000
     92     -16.9462      2.00000
     93     -16.9343      2.00000
     94     -16.9253      2.00000
     95     -16.9126      2.00000
     96     -16.8949      2.00000
     97     -16.8914      2.00000
     98     -16.8849      2.00000
     99     -16.8731      2.00000
    100     -16.8528      2.00000
    101     -16.8415      2.00000
    102     -16.8410      2.00000
    103     -16.8360      2.00000
    104     -16.8261      2.00000
    105     -16.8163      2.00000
    106     -16.8098      2.00000
    107     -16.7973      2.00000
    108     -16.7722      2.00000
    109     -16.7666      2.00000
    110     -16.7530      2.00000
    111     -16.7483      2.00000
    112     -16.7427      2.00000
    113     -16.7318      2.00000
    114     -16.7203      2.00000
    115     -16.7141      2.00000
    116     -16.7089      2.00000
    117     -16.7038      2.00000
    118     -16.6939      2.00000
    119     -16.6761      2.00000
    120     -16.6521      2.00000
    121     -16.6390      2.00000
    122     -16.6269      2.00000
    123     -16.6150      2.00000
    124     -16.6044      2.00000
    125     -16.5956      2.00000
    126     -16.5911      2.00000
    127     -16.5844      2.00000
    128     -16.5672      2.00000
    129     -16.5548      2.00000
    130     -16.5524      2.00000
    131     -16.5364      2.00000
    132     -16.5129      2.00000
    133     -16.4920      2.00000
    134     -16.4696      2.00000
    135     -16.4424      2.00000
    136     -16.4099      2.00000
    137     -16.3989      2.00000
    138     -16.3842      2.00000
    139     -16.3546      2.00000
    140     -15.7301      2.00000
    141     -15.6822      2.00000
    142     -15.6689      2.00000
    143     -15.6140      2.00000
    144     -15.5557      2.00000
    145     -15.5067      2.00000
    146     -15.4929      2.00000
    147     -15.4879      2.00000
    148     -15.4468      2.00000
    149     -15.4316      2.00000
    150     -15.4264      2.00000
    151     -15.3861      2.00000
    152     -15.3604      2.00000
    153     -15.3595      2.00000
    154     -15.3449      2.00000
    155     -15.3345      2.00000
    156     -15.3138      2.00000
    157     -15.2858      2.00000
    158     -15.2790      2.00000
    159     -15.2635      2.00000
    160     -15.2279      2.00000
    161     -15.2145      2.00000
    162     -15.2116      2.00000
    163     -15.1947      2.00000
    164     -15.1876      2.00000
    165     -15.1845      2.00000
    166     -15.1609      2.00000
    167     -15.1528      2.00000
    168     -15.1432      2.00000
    169     -15.1225      2.00000
    170     -15.1169      2.00000
    171     -15.1065      2.00000
    172     -15.0850      2.00000
    173     -15.0659      2.00000
    174     -15.0642      2.00000
    175     -15.0569      2.00000
    176     -15.0554      2.00000
    177     -15.0161      2.00000
    178     -15.0142      2.00000
    179     -15.0056      2.00000
    180     -14.9772      2.00000
    181     -14.9662      2.00000
    182     -14.9528      2.00000
    183     -14.9429      2.00000
    184     -14.9213      2.00000
    185     -14.9031      2.00000
    186     -14.9021      2.00000
    187     -14.8787      2.00000
    188     -14.8606      2.00000
    189     -14.8469      2.00000
    190     -14.8400      2.00000
    191     -14.8025      2.00000
    192     -14.7810      2.00000
    193     -14.7714      2.00000
    194     -14.7450      2.00000
    195     -14.6441      2.00000
    196     -14.6294      2.00000
    197     -14.5265      2.00000
    198     -14.4744      2.00000
    199      -6.2058      2.00000
    200      -5.3681      2.00000
    201      -5.2773      2.00000
    202      -5.2139      2.00000
    203      -5.1298      2.00000
    204      -5.0468      2.00000
    205      -5.0185      2.00000
    206      -4.9962      2.00000
    207      -4.9471      2.00000
    208      -4.9207      2.00000
    209      -4.9090      2.00000
    210      -4.8173      2.00000
    211      -4.8022      2.00000
    212      -4.7788      2.00000
    213      -4.7081      2.00000
    214      -4.6874      2.00000
    215      -4.6688      2.00000
    216      -4.6169      2.00000
    217      -4.5482      2.00000
    218      -3.5606      2.00000
    219      -3.4023      2.00000
    220      -3.2916      2.00000
    221      -3.2622      2.00000
    222      -3.1846      2.00000
    223      -3.1509      2.00000
    224      -3.1372      2.00000
    225      -3.1137      2.00000
    226      -3.0740      2.00000
    227      -3.0374      2.00000
    228      -3.0109      2.00000
    229      -2.9769      2.00000
    230      -2.9680      2.00000
    231      -2.9651      2.00000
    232      -2.9575      2.00000
    233      -2.9185      2.00000
    234      -2.8864      2.00000
    235      -2.8790      2.00000
    236      -2.8305      2.00000
    237      -2.8070      2.00000
    238      -2.7948      2.00000
    239      -2.7684      2.00000
    240      -2.7576      2.00000
    241      -2.7411      2.00000
    242      -2.7225      2.00000
    243      -2.7149      2.00000
    244      -2.7062      2.00000
    245      -2.6886      2.00000
    246      -2.6838      2.00000
    247      -2.6615      2.00000
    248      -2.6401      2.00000
    249      -2.6276      2.00000
    250      -2.5983      2.00000
    251      -2.5823      2.00000
    252      -2.5518      2.00000
    253      -2.5370      2.00000
    254      -2.5309      2.00000
    255      -2.5067      2.00000
    256      -2.4962      2.00000
    257      -2.4855      2.00000
    258      -2.4520      2.00000
    259      -2.4183      2.00000
    260      -2.4035      2.00000
    261      -2.3874      2.00000
    262      -2.3721      2.00000
    263      -2.3675      2.00000
    264      -2.3337      2.00000
    265      -2.2949      2.00000
    266      -2.2855      2.00000
    267      -2.2800      2.00000
    268      -2.2351      2.00000
    269      -2.2253      2.00000
    270      -2.2165      2.00000
    271      -2.1739      2.00000
    272      -2.1457      2.00000
    273      -2.1234      2.00000
    274      -2.1003      2.00000
    275      -2.0660      2.00000
    276      -1.9479      2.00000
    277      -1.6346      2.00000
    278      -1.2471      2.00000
    279      -1.1909      2.00000
    280      -1.1085      2.00000
    281      -1.0841      2.00000
    282      -1.0238      2.00000
    283      -0.9634      2.00000
    284      -0.9462      2.00000
    285      -0.9255      2.00000
    286      -0.8679      2.00000
    287      -0.8477      2.00000
    288      -0.8150      2.00000
    289      -0.8107      2.00000
    290      -0.7868      2.00000
    291      -0.7635      2.00000
    292      -0.7362      2.00000
    293      -0.7227      2.00000
    294      -0.7093      2.00000
    295      -0.6930      2.00000
    296      -0.6819      2.00000
    297      -0.6458      2.00000
    298      -0.6208      2.00000
    299      -0.6183      2.00000
    300      -0.6048      2.00000
    301      -0.5759      2.00000
    302      -0.5677      2.00000
    303      -0.5550      2.00000
    304      -0.5304      2.00000
    305      -0.5262      2.00000
    306      -0.4885      2.00000
    307      -0.4700      2.00000
    308      -0.4648      2.00000
    309      -0.4572      2.00000
    310      -0.4300      2.00000
    311      -0.4093      2.00000
    312      -0.4020      2.00000
    313      -0.3681      2.00000
    314      -0.3632      2.00000
    315      -0.3507      2.00000
    316      -0.3332      2.00000
    317      -0.3218      2.00000
    318      -0.3136      2.00000
    319      -0.2973      2.00000
    320      -0.2784      2.00000
    321      -0.2753      2.00000
    322      -0.2442      2.00000
    323      -0.2408      2.00000
    324      -0.2376      2.00000
    325      -0.2172      2.00000
    326      -0.2053      2.00000
    327      -0.1727      2.00000
    328      -0.1553      2.00000
    329      -0.1374      2.00000
    330      -0.1362      2.00000
    331      -0.1312      2.00000
    332      -0.1175      2.00000
    333      -0.0734      2.00000
    334      -0.0593      2.00000
    335      -0.0363      2.00000
    336      -0.0208      2.00000
    337      -0.0038      2.00000
    338       0.0009      2.00000
    339       0.0270      2.00000
    340       0.0419      2.00000
    341       0.0605      2.00000
    342       0.0755      2.00000
    343       0.0876      2.00000
    344       0.1278      2.00000
    345       0.1571      2.00000
    346       0.1761      2.00000
    347       0.1778      2.00000
    348       0.2064      2.00000
    349       0.2230      2.00000
    350       0.2382      2.00000
    351       0.2541      2.00000
    352       0.2724      2.00000
    353       0.3023      2.00000
    354       0.3215      2.00000
    355       0.3309      2.00000
    356       0.3664      2.00000
    357       0.3923      2.00000
    358       0.4160      2.00000
    359       0.4396      2.00000
    360       0.4629      2.00000
    361       0.4838      2.00000
    362       0.5084      2.00000
    363       0.5325      2.00000
    364       0.5664      2.00000
    365       0.6252      2.00000
    366       0.6753      2.00000
    367       0.6860      2.00000
    368       0.7062      2.00000
    369       0.7093      2.00000
    370       0.7692      2.00000
    371       0.8241      2.00000
    372       0.8732      2.00000
    373       0.9233      2.00000
    374       0.9632      2.00000
    375       0.9892      2.00000
    376       1.0120      2.00000
    377       1.0398      2.00000
    378       1.0574      2.00000
    379       1.0778      2.00000
    380       1.0852      2.00000
    381       1.1148      2.00000
    382       1.1195      2.00000
    383       1.1375      2.00000
    384       1.1624      2.00000
    385       1.1862      2.00000
    386       1.1981      2.00000
    387       1.2148      2.00000
    388       1.2337      2.00000
    389       1.2560      2.00000
    390       1.2622      2.00000
    391       1.2739      2.00000
    392       1.2850      2.00000
    393       1.2918      2.00000
    394       1.3152      2.00000
    395       1.3277      2.00000
    396       1.3385      2.00000
    397       1.3567      2.00000
    398       1.3745      2.00000
    399       1.3976      2.00000
    400       1.4005      2.00000
    401       1.4083      2.00000
    402       1.4191      2.00000
    403       1.4306      2.00000
    404       1.4429      2.00000
    405       1.4631      2.00000
    406       1.4730      2.00000
    407       1.4785      2.00000
    408       1.4867      2.00000
    409       1.4956      2.00000
    410       1.5042      2.00000
    411       1.5452      2.00000
    412       1.5552      2.00000
    413       1.5733      2.00000
    414       1.5847      2.00000
    415       1.5984      2.00000
    416       1.6170      2.00000
    417       1.6273      2.00000
    418       1.6692      2.00000
    419       1.6782      2.00000
    420       1.7132      2.00000
    421       1.7268      2.00000
    422       1.7315      2.00000
    423       1.7445      2.00000
    424       1.7584      2.00000
    425       1.7740      2.00000
    426       1.7997      2.00000
    427       1.8290      2.00000
    428       1.8836      2.00000
    429       1.9170      2.00000
    430       1.9365      2.00000
    431       1.9962      2.00000
    432       2.0300      2.00000
    433       7.6345      0.00000
    434       7.9531      0.00000
    435       8.0696      0.00000
    436       8.1176      0.00000
    437       8.1552      0.00000
    438       8.1930      0.00000
    439       8.3072      0.00000
    440       8.3929      0.00000
    441       8.4018      0.00000
    442       8.4366      0.00000
    443       8.4658      0.00000
    444       8.4875      0.00000
    445       8.5236      0.00000
    446       8.5726      0.00000
    447       8.6103      0.00000
    448       8.6158      0.00000
    449       8.6473      0.00000
    450       8.7064      0.00000
    451       8.7375      0.00000
    452       8.7713      0.00000
    453       8.7882      0.00000
    454       8.7985      0.00000
    455       8.8151      0.00000
    456       8.8305      0.00000
    457       8.8534      0.00000
    458       8.9018      0.00000
    459       8.9159      0.00000
    460       8.9168      0.00000
    461       8.9468      0.00000
    462       8.9540      0.00000
    463       8.9746      0.00000
    464       8.9904      0.00000
    465       9.0291      0.00000
    466       9.0443      0.00000
    467       9.0698      0.00000
    468       9.0790      0.00000
    469       9.1034      0.00000
    470       9.1180      0.00000
    471       9.1255      0.00000
    472       9.1402      0.00000
    473       9.1609      0.00000
    474       9.1812      0.00000
    475       9.1946      0.00000
    476       9.2047      0.00000
    477       9.2409      0.00000
    478       9.2431      0.00000
    479       9.2567      0.00000
    480       9.2825      0.00000
    481       9.2858      0.00000
    482       9.2978      0.00000
    483       9.3144      0.00000
    484       9.3295      0.00000
    485       9.3394      0.00000
    486       9.3471      0.00000
    487       9.3602      0.00000
    488       9.3767      0.00000
    489       9.3837      0.00000
    490       9.4066      0.00000
    491       9.4267      0.00000
    492       9.4518      0.00000
    493       9.4596      0.00000
    494       9.4687      0.00000
    495       9.4853      0.00000
    496       9.5021      0.00000
    497       9.5154      0.00000
    498       9.5276      0.00000
    499       9.5443      0.00000
    500       9.5512      0.00000
    501       9.5714      0.00000
    502       9.5813      0.00000
    503       9.5859      0.00000
    504       9.5965      0.00000
    505       9.6146      0.00000
    506       9.6231      0.00000
    507       9.6409      0.00000
    508       9.6532      0.00000
    509       9.6552      0.00000
    510       9.6715      0.00000
    511       9.6843      0.00000
    512       9.6933      0.00000
    513       9.7136      0.00000
    514       9.7340      0.00000
    515       9.7553      0.00000
    516       9.7747      0.00000
    517       9.7913      0.00000
    518       9.7962      0.00000
    519       9.8025      0.00000
    520       9.8390      0.00000
    521       9.8532      0.00000
    522       9.8572      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3703      2.00000
      2     -36.2227      2.00000
      3     -36.1968      2.00000
      4     -36.1597      2.00000
      5     -36.1471      2.00000
      6     -36.0875      2.00000
      7     -36.0558      2.00000
      8     -36.0337      2.00000
      9     -35.9735      2.00000
     10     -35.9515      2.00000
     11     -35.9175      2.00000
     12     -35.8766      2.00000
     13     -35.8526      2.00000
     14     -35.8453      2.00000
     15     -35.8201      2.00000
     16     -35.8132      2.00000
     17     -35.7593      2.00000
     18     -35.7351      2.00000
     19     -35.6851      2.00000
     20     -35.6614      2.00000
     21     -35.6508      2.00000
     22     -35.5885      2.00000
     23     -35.5769      2.00000
     24     -35.5750      2.00000
     25     -35.5041      2.00000
     26     -35.5010      2.00000
     27     -35.4925      2.00000
     28     -35.4704      2.00000
     29     -35.4450      2.00000
     30     -35.4419      2.00000
     31     -18.6429      2.00000
     32     -18.5488      2.00000
     33     -18.5338      2.00000
     34     -18.4392      2.00000
     35     -18.3470      2.00000
     36     -18.3218      2.00000
     37     -18.2692      2.00000
     38     -18.2405      2.00000
     39     -18.2031      2.00000
     40     -18.1671      2.00000
     41     -18.1252      2.00000
     42     -18.0846      2.00000
     43     -18.0810      2.00000
     44     -18.0587      2.00000
     45     -18.0282      2.00000
     46     -18.0014      2.00000
     47     -17.9805      2.00000
     48     -17.9265      2.00000
     49     -17.8623      2.00000
     50     -17.6246      2.00000
     51     -17.5420      2.00000
     52     -17.5066      2.00000
     53     -17.4956      2.00000
     54     -17.4860      2.00000
     55     -17.4523      2.00000
     56     -17.3913      2.00000
     57     -17.3714      2.00000
     58     -17.3458      2.00000
     59     -17.3324      2.00000
     60     -17.3222      2.00000
     61     -17.3029      2.00000
     62     -17.2942      2.00000
     63     -17.2791      2.00000
     64     -17.2708      2.00000
     65     -17.2447      2.00000
     66     -17.2340      2.00000
     67     -17.2118      2.00000
     68     -17.2072      2.00000
     69     -17.1932      2.00000
     70     -17.1720      2.00000
     71     -17.1620      2.00000
     72     -17.1439      2.00000
     73     -17.1333      2.00000
     74     -17.1252      2.00000
     75     -17.1115      2.00000
     76     -17.1094      2.00000
     77     -17.0969      2.00000
     78     -17.0751      2.00000
     79     -17.0735      2.00000
     80     -17.0596      2.00000
     81     -17.0524      2.00000
     82     -17.0387      2.00000
     83     -17.0356      2.00000
     84     -17.0184      2.00000
     85     -17.0089      2.00000
     86     -16.9918      2.00000
     87     -16.9844      2.00000
     88     -16.9770      2.00000
     89     -16.9675      2.00000
     90     -16.9621      2.00000
     91     -16.9590      2.00000
     92     -16.9440      2.00000
     93     -16.9407      2.00000
     94     -16.9236      2.00000
     95     -16.9074      2.00000
     96     -16.8985      2.00000
     97     -16.8872      2.00000
     98     -16.8835      2.00000
     99     -16.8713      2.00000
    100     -16.8619      2.00000
    101     -16.8496      2.00000
    102     -16.8434      2.00000
    103     -16.8322      2.00000
    104     -16.8254      2.00000
    105     -16.8191      2.00000
    106     -16.8132      2.00000
    107     -16.7878      2.00000
    108     -16.7737      2.00000
    109     -16.7649      2.00000
    110     -16.7562      2.00000
    111     -16.7450      2.00000
    112     -16.7438      2.00000
    113     -16.7289      2.00000
    114     -16.7213      2.00000
    115     -16.7159      2.00000
    116     -16.7131      2.00000
    117     -16.7075      2.00000
    118     -16.6883      2.00000
    119     -16.6699      2.00000
    120     -16.6412      2.00000
    121     -16.6397      2.00000
    122     -16.6301      2.00000
    123     -16.6162      2.00000
    124     -16.6072      2.00000
    125     -16.5982      2.00000
    126     -16.5873      2.00000
    127     -16.5854      2.00000
    128     -16.5740      2.00000
    129     -16.5527      2.00000
    130     -16.5490      2.00000
    131     -16.5396      2.00000
    132     -16.5159      2.00000
    133     -16.4861      2.00000
    134     -16.4679      2.00000
    135     -16.4479      2.00000
    136     -16.4122      2.00000
    137     -16.3984      2.00000
    138     -16.3802      2.00000
    139     -16.3563      2.00000
    140     -15.7579      2.00000
    141     -15.6796      2.00000
    142     -15.6459      2.00000
    143     -15.6058      2.00000
    144     -15.5580      2.00000
    145     -15.5093      2.00000
    146     -15.4944      2.00000
    147     -15.4850      2.00000
    148     -15.4544      2.00000
    149     -15.4385      2.00000
    150     -15.4050      2.00000
    151     -15.3778      2.00000
    152     -15.3594      2.00000
    153     -15.3467      2.00000
    154     -15.3418      2.00000
    155     -15.3361      2.00000
    156     -15.3175      2.00000
    157     -15.2896      2.00000
    158     -15.2704      2.00000
    159     -15.2612      2.00000
    160     -15.2417      2.00000
    161     -15.2259      2.00000
    162     -15.2129      2.00000
    163     -15.1926      2.00000
    164     -15.1919      2.00000
    165     -15.1868      2.00000
    166     -15.1586      2.00000
    167     -15.1472      2.00000
    168     -15.1455      2.00000
    169     -15.1345      2.00000
    170     -15.1231      2.00000
    171     -15.0960      2.00000
    172     -15.0847      2.00000
    173     -15.0719      2.00000
    174     -15.0624      2.00000
    175     -15.0555      2.00000
    176     -15.0535      2.00000
    177     -15.0198      2.00000
    178     -15.0150      2.00000
    179     -15.0103      2.00000
    180     -14.9770      2.00000
    181     -14.9706      2.00000
    182     -14.9516      2.00000
    183     -14.9367      2.00000
    184     -14.9272      2.00000
    185     -14.9001      2.00000
    186     -14.8967      2.00000
    187     -14.8834      2.00000
    188     -14.8638      2.00000
    189     -14.8420      2.00000
    190     -14.8391      2.00000
    191     -14.8047      2.00000
    192     -14.7790      2.00000
    193     -14.7725      2.00000
    194     -14.7460      2.00000
    195     -14.6432      2.00000
    196     -14.6290      2.00000
    197     -14.5262      2.00000
    198     -14.4744      2.00000
    199      -6.1993      2.00000
    200      -5.3961      2.00000
    201      -5.2736      2.00000
    202      -5.1796      2.00000
    203      -5.1429      2.00000
    204      -5.0449      2.00000
    205      -5.0136      2.00000
    206      -5.0036      2.00000
    207      -4.9501      2.00000
    208      -4.9211      2.00000
    209      -4.9057      2.00000
    210      -4.8203      2.00000
    211      -4.7951      2.00000
    212      -4.7888      2.00000
    213      -4.7080      2.00000
    214      -4.6901      2.00000
    215      -4.6642      2.00000
    216      -4.6147      2.00000
    217      -4.5476      2.00000
    218      -3.5292      2.00000
    219      -3.3803      2.00000
    220      -3.2977      2.00000
    221      -3.2613      2.00000
    222      -3.1796      2.00000
    223      -3.1494      2.00000
    224      -3.1146      2.00000
    225      -3.0931      2.00000
    226      -3.0667      2.00000
    227      -3.0385      2.00000
    228      -3.0167      2.00000
    229      -3.0014      2.00000
    230      -2.9815      2.00000
    231      -2.9774      2.00000
    232      -2.9485      2.00000
    233      -2.9281      2.00000
    234      -2.8777      2.00000
    235      -2.8595      2.00000
    236      -2.8169      2.00000
    237      -2.8074      2.00000
    238      -2.7718      2.00000
    239      -2.7606      2.00000
    240      -2.7552      2.00000
    241      -2.7410      2.00000
    242      -2.7330      2.00000
    243      -2.7229      2.00000
    244      -2.6954      2.00000
    245      -2.6853      2.00000
    246      -2.6779      2.00000
    247      -2.6507      2.00000
    248      -2.6403      2.00000
    249      -2.6230      2.00000
    250      -2.5939      2.00000
    251      -2.5895      2.00000
    252      -2.5809      2.00000
    253      -2.5502      2.00000
    254      -2.5299      2.00000
    255      -2.5275      2.00000
    256      -2.5121      2.00000
    257      -2.4878      2.00000
    258      -2.4499      2.00000
    259      -2.4291      2.00000
    260      -2.4244      2.00000
    261      -2.4052      2.00000
    262      -2.3846      2.00000
    263      -2.3637      2.00000
    264      -2.3401      2.00000
    265      -2.3281      2.00000
    266      -2.2870      2.00000
    267      -2.2746      2.00000
    268      -2.2438      2.00000
    269      -2.2205      2.00000
    270      -2.2165      2.00000
    271      -2.1787      2.00000
    272      -2.1459      2.00000
    273      -2.1267      2.00000
    274      -2.0962      2.00000
    275      -2.0616      2.00000
    276      -1.9493      2.00000
    277      -1.6342      2.00000
    278      -1.3609      2.00000
    279      -1.2048      2.00000
    280      -1.0951      2.00000
    281      -1.0465      2.00000
    282      -1.0108      2.00000
    283      -0.9845      2.00000
    284      -0.9387      2.00000
    285      -0.9151      2.00000
    286      -0.8564      2.00000
    287      -0.8327      2.00000
    288      -0.8184      2.00000
    289      -0.7934      2.00000
    290      -0.7731      2.00000
    291      -0.7538      2.00000
    292      -0.7378      2.00000
    293      -0.7267      2.00000
    294      -0.7023      2.00000
    295      -0.6843      2.00000
    296      -0.6728      2.00000
    297      -0.6473      2.00000
    298      -0.6419      2.00000
    299      -0.6215      2.00000
    300      -0.6032      2.00000
    301      -0.6009      2.00000
    302      -0.5806      2.00000
    303      -0.5551      2.00000
    304      -0.5359      2.00000
    305      -0.5081      2.00000
    306      -0.4942      2.00000
    307      -0.4700      2.00000
    308      -0.4575      2.00000
    309      -0.4452      2.00000
    310      -0.4397      2.00000
    311      -0.4034      2.00000
    312      -0.3901      2.00000
    313      -0.3650      2.00000
    314      -0.3500      2.00000
    315      -0.3459      2.00000
    316      -0.3296      2.00000
    317      -0.3184      2.00000
    318      -0.3126      2.00000
    319      -0.2985      2.00000
    320      -0.2840      2.00000
    321      -0.2641      2.00000
    322      -0.2471      2.00000
    323      -0.2337      2.00000
    324      -0.2221      2.00000
    325      -0.2186      2.00000
    326      -0.1948      2.00000
    327      -0.1779      2.00000
    328      -0.1622      2.00000
    329      -0.1393      2.00000
    330      -0.1335      2.00000
    331      -0.1204      2.00000
    332      -0.1021      2.00000
    333      -0.0864      2.00000
    334      -0.0695      2.00000
    335      -0.0401      2.00000
    336      -0.0209      2.00000
    337      -0.0117      2.00000
    338       0.0024      2.00000
    339       0.0402      2.00000
    340       0.0528      2.00000
    341       0.0613      2.00000
    342       0.0907      2.00000
    343       0.0980      2.00000
    344       0.1213      2.00000
    345       0.1472      2.00000
    346       0.1810      2.00000
    347       0.1903      2.00000
    348       0.2026      2.00000
    349       0.2161      2.00000
    350       0.2385      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2988      2.00000
    354       0.3248      2.00000
    355       0.3308      2.00000
    356       0.3715      2.00000
    357       0.3916      2.00000
    358       0.4185      2.00000
    359       0.4367      2.00000
    360       0.4662      2.00000
    361       0.4836      2.00000
    362       0.5107      2.00000
    363       0.5322      2.00000
    364       0.5646      2.00000
    365       0.6237      2.00000
    366       0.6702      2.00000
    367       0.6926      2.00000
    368       0.7032      2.00000
    369       0.7163      2.00000
    370       0.7946      2.00000
    371       0.8485      2.00000
    372       0.8870      2.00000
    373       0.9202      2.00000
    374       0.9312      2.00000
    375       0.9673      2.00000
    376       1.0040      2.00000
    377       1.0501      2.00000
    378       1.0731      2.00000
    379       1.0883      2.00000
    380       1.0916      2.00000
    381       1.0957      2.00000
    382       1.1127      2.00000
    383       1.1205      2.00000
    384       1.1463      2.00000
    385       1.1896      2.00000
    386       1.1955      2.00000
    387       1.2170      2.00000
    388       1.2284      2.00000
    389       1.2385      2.00000
    390       1.2659      2.00000
    391       1.2731      2.00000
    392       1.2879      2.00000
    393       1.3063      2.00000
    394       1.3209      2.00000
    395       1.3273      2.00000
    396       1.3293      2.00000
    397       1.3442      2.00000
    398       1.3635      2.00000
    399       1.3865      2.00000
    400       1.3982      2.00000
    401       1.4058      2.00000
    402       1.4096      2.00000
    403       1.4350      2.00000
    404       1.4429      2.00000
    405       1.4669      2.00000
    406       1.4751      2.00000
    407       1.4827      2.00000
    408       1.4876      2.00000
    409       1.5077      2.00000
    410       1.5151      2.00000
    411       1.5576      2.00000
    412       1.5639      2.00000
    413       1.5754      2.00000
    414       1.5867      2.00000
    415       1.5966      2.00000
    416       1.6188      2.00000
    417       1.6290      2.00000
    418       1.6472      2.00000
    419       1.6792      2.00000
    420       1.7091      2.00000
    421       1.7160      2.00000
    422       1.7302      2.00000
    423       1.7485      2.00000
    424       1.7629      2.00000
    425       1.7739      2.00000
    426       1.7980      2.00000
    427       1.8245      2.00000
    428       1.8877      2.00000
    429       1.9205      2.00000
    430       1.9364      2.00000
    431       1.9961      2.00000
    432       2.0271      2.00000
    433       7.5740      0.00000
    434       7.9519      0.00000
    435       8.0348      0.00000
    436       8.1122      0.00000
    437       8.1467      0.00000
    438       8.1719      0.00000
    439       8.3364      0.00000
    440       8.3571      0.00000
    441       8.4066      0.00000
    442       8.4267      0.00000
    443       8.4935      0.00000
    444       8.5104      0.00000
    445       8.5337      0.00000
    446       8.5770      0.00000
    447       8.6361      0.00000
    448       8.6487      0.00000
    449       8.6610      0.00000
    450       8.6752      0.00000
    451       8.7391      0.00000
    452       8.7503      0.00000
    453       8.7647      0.00000
    454       8.7999      0.00000
    455       8.8232      0.00000
    456       8.8281      0.00000
    457       8.8501      0.00000
    458       8.8734      0.00000
    459       8.9153      0.00000
    460       8.9259      0.00000
    461       8.9519      0.00000
    462       8.9775      0.00000
    463       8.9847      0.00000
    464       9.0051      0.00000
    465       9.0236      0.00000
    466       9.0450      0.00000
    467       9.0615      0.00000
    468       9.0956      0.00000
    469       9.0981      0.00000
    470       9.1227      0.00000
    471       9.1427      0.00000
    472       9.1606      0.00000
    473       9.1726      0.00000
    474       9.1848      0.00000
    475       9.1966      0.00000
    476       9.2192      0.00000
    477       9.2298      0.00000
    478       9.2419      0.00000
    479       9.2652      0.00000
    480       9.2810      0.00000
    481       9.2907      0.00000
    482       9.2960      0.00000
    483       9.3065      0.00000
    484       9.3223      0.00000
    485       9.3320      0.00000
    486       9.3563      0.00000
    487       9.3710      0.00000
    488       9.3769      0.00000
    489       9.4013      0.00000
    490       9.4245      0.00000
    491       9.4263      0.00000
    492       9.4353      0.00000
    493       9.4508      0.00000
    494       9.4675      0.00000
    495       9.4841      0.00000
    496       9.5024      0.00000
    497       9.5249      0.00000
    498       9.5343      0.00000
    499       9.5492      0.00000
    500       9.5637      0.00000
    501       9.5673      0.00000
    502       9.5737      0.00000
    503       9.5881      0.00000
    504       9.6082      0.00000
    505       9.6144      0.00000
    506       9.6348      0.00000
    507       9.6588      0.00000
    508       9.6660      0.00000
    509       9.6722      0.00000
    510       9.6819      0.00000
    511       9.7006      0.00000
    512       9.7218      0.00000
    513       9.7305      0.00000
    514       9.7426      0.00000
    515       9.7457      0.00000
    516       9.7623      0.00000
    517       9.7763      0.00000
    518       9.8004      0.00000
    519       9.8159      0.00000
    520       9.8372      0.00000
    521       9.8489      0.00000
    522       9.8534      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.030   0.084   0.055   0.037  -0.105  -0.069
  0.023  -0.030  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.084   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.149   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16963.60299-16738.94288-15831.54003    29.59388    21.32869     5.88312
  Hartree  5548.54470  5650.88820  6121.44039    10.56788    18.35380     6.57675
  E(xc)   -4053.93172 -4053.11321 -4048.90399     0.22218     0.12888     0.02770
  Local   -1861.89508 -2159.99062 -3503.36241   -29.16165   -42.55422   -13.50076
  n-local -2182.71062 -2181.23402 -2199.55117     1.02494     0.18955     0.32778
  augment  1164.27304  1162.46521  1166.35596    -0.87721     0.23764     0.03341
  Kinetic 15136.87185 15104.42176 15081.81822   -15.81333     2.37379     0.37915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.54735   -51.60208   -49.83955    -4.44330     0.05814    -0.27286
  in kB     -47.47315   -50.46029   -48.73675    -4.34499     0.05685    -0.26683
  external pressure =      -48.89 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.415E+01 0.100E+03   -.112E+03 0.532E+01 -.127E+03   0.175E+02 -.947E+01 0.268E+02   -.247E-04 -.449E-04 -.296E-03
   0.102E+03 0.304E+01 0.106E+03   -.121E+03 0.421E+01 -.133E+03   0.195E+02 -.725E+01 0.268E+02   0.160E-03 0.233E-03 -.362E-03
   0.105E+03 0.731E+01 0.902E+02   -.122E+03 0.239E+01 -.117E+03   0.170E+02 -.971E+01 0.263E+02   0.199E-03 0.956E-04 0.417E-03
   -.908E+02 0.156E+01 -.963E+02   0.107E+03 -.126E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.256E-04 -.153E-03 0.231E-03
   -.108E+03 -.695E+01 -.111E+03   0.126E+03 -.177E+01 0.139E+03   -.176E+02 0.873E+01 -.282E+02   -.797E-04 -.764E-04 0.333E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.915E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   0.381E-04 -.179E-04 -.437E-03
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.661E+00 0.199E+02 0.267E+02   -.724E-04 -.253E-04 -.334E-03
   -.649E+02 0.857E+02 0.103E+03   0.682E+02 -.107E+03 -.129E+03   -.331E+01 0.210E+02 0.267E+02   -.255E-03 -.173E-03 -.453E-03
   -.674E+02 0.899E+02 0.817E+02   0.674E+02 -.111E+03 -.107E+03   -.595E-02 0.207E+02 0.248E+02   -.199E-03 0.135E-03 0.380E-03
   0.456E+02 -.771E+02 -.894E+02   -.440E+02 0.967E+02 0.115E+03   -.162E+01 -.196E+02 -.260E+02   -.200E-03 -.423E-04 0.150E-03
   0.701E+02 -.912E+02 -.110E+03   -.729E+02 0.112E+03 0.137E+03   0.286E+01 -.207E+02 -.273E+02   0.109E-03 -.113E-03 0.421E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.811E+00 -.198E+02 -.274E+02   -.230E-04 -.483E-04 -.428E-03
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.266E-04 -.680E-04 -.333E-03
   -.438E+02 -.899E+02 0.102E+03   0.612E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.269E+02   -.795E-04 -.680E-04 -.196E-03
   -.507E+02 -.924E+02 0.974E+02   0.681E+02 0.103E+03 -.122E+03   -.175E+02 -.105E+02 0.251E+02   -.198E-04 -.406E-03 0.364E-03
   0.431E+02 0.752E+02 -.102E+03   -.604E+02 -.835E+02 0.129E+03   0.174E+02 0.830E+01 -.269E+02   -.130E-03 -.226E-03 0.227E-03
   0.567E+02 0.850E+02 -.118E+03   -.727E+02 -.976E+02 0.143E+03   0.160E+02 0.126E+02 -.250E+02   -.589E-04 0.372E-03 0.468E-03
   0.420E+02 0.774E+02 -.102E+03   -.593E+02 -.870E+02 0.129E+03   0.173E+02 0.960E+01 -.274E+02   -.396E-06 0.106E-03 -.356E-03
   -.929E+02 -.367E+01 0.101E+03   0.111E+03 -.567E+01 -.129E+03   -.176E+02 0.935E+01 0.272E+02   -.448E-04 -.128E-03 0.375E-03
   -.894E+02 0.630E+01 0.968E+02   0.107E+03 -.162E+02 -.125E+03   -.176E+02 0.989E+01 0.280E+02   0.374E-03 0.389E-03 -.182E-03
   -.917E+02 -.163E+01 0.101E+03   0.109E+03 -.800E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   -.320E-04 -.836E-04 -.150E-03
   0.874E+02 -.108E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.114E-04 -.482E-04 0.219E-03
   0.851E+02 -.374E+01 -.926E+02   -.100E+03 0.153E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   0.339E-04 0.122E-03 -.569E-03
   0.878E+02 0.795E+00 -.991E+02   -.105E+03 0.977E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   0.438E-04 -.782E-04 0.187E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.541E+00 -.200E+02 0.273E+02   -.183E-03 -.835E-04 0.516E-03
   0.520E+02 -.737E+02 0.929E+02   -.521E+02 0.929E+02 -.121E+03   0.125E+00 -.193E+02 0.283E+02   -.581E-03 0.418E-04 -.143E-03
   0.468E+02 -.767E+02 0.105E+03   -.470E+02 0.963E+02 -.131E+03   0.154E+00 -.196E+02 0.266E+02   0.197E-04 -.174E-04 -.101E-03
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   -.214E-04 -.799E-04 0.288E-03
   -.508E+02 0.761E+02 -.842E+02   0.487E+02 -.950E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   -.149E-04 -.116E-03 -.651E-03
   -.455E+02 0.701E+02 -.993E+02   0.449E+02 -.895E+02 0.128E+03   0.637E+00 0.193E+02 -.284E+02   0.625E-04 -.232E-04 0.162E-03
   0.399E+02 0.824E+02 0.102E+03   -.566E+02 -.933E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.263E-04 0.907E-04 0.413E-03
   0.511E+02 0.575E+02 0.917E+02   -.686E+02 -.621E+02 -.121E+03   0.174E+02 0.463E+01 0.288E+02   -.273E-03 -.574E-03 -.334E-03
   0.427E+02 0.786E+02 0.106E+03   -.596E+02 -.882E+02 -.133E+03   0.169E+02 0.961E+01 0.267E+02   -.798E-04 -.660E-04 -.943E-04
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.864E+01 -.271E+02   -.905E-04 -.361E-04 0.291E-03
   -.466E+02 -.617E+02 -.106E+03   0.632E+02 0.692E+02 0.133E+03   -.166E+02 -.751E+01 -.263E+02   -.169E-03 -.113E-02 -.477E-03
   -.404E+02 -.736E+02 -.983E+02   0.580E+02 0.814E+02 0.127E+03   -.176E+02 -.787E+01 -.283E+02   0.880E-06 0.232E-03 0.118E-03
   -.654E+02 -.238E+02 0.568E+00   0.912E+02 0.429E+02 -.487E+00   -.258E+02 -.191E+02 -.799E-01   0.585E-04 0.331E-04 -.495E-04
   -.672E+02 -.232E+02 0.261E+01   0.928E+02 0.435E+02 -.221E+01   -.256E+02 -.202E+02 -.399E+00   0.115E-03 -.349E-03 -.536E-03
   -.741E+02 -.197E+02 0.100E+02   0.100E+03 0.379E+02 -.106E+02   -.261E+02 -.182E+02 0.560E+00   -.612E-04 0.137E-03 0.511E-03
   0.668E+02 0.234E+02 0.247E+01   -.928E+02 -.421E+02 -.252E+01   0.260E+02 0.187E+02 0.492E-01   -.855E-04 -.956E-04 0.462E-03
   0.780E+02 0.173E+02 -.250E+01   -.102E+03 -.387E+02 0.218E+01   0.240E+02 0.214E+02 0.320E+00   0.135E-05 -.137E-03 -.602E-04
   0.616E+02 0.238E+02 -.636E+00   -.873E+02 -.430E+02 0.102E+01   0.257E+02 0.192E+02 -.381E+00   0.195E-04 -.709E-05 -.386E-03
   0.521E+02 -.411E+02 -.129E+01   -.816E+02 0.538E+02 0.143E+01   0.295E+02 -.127E+02 -.132E+00   -.519E-04 -.711E-04 -.538E-04
   0.534E+02 -.392E+02 0.251E+01   -.832E+02 0.518E+02 -.282E+01   0.298E+02 -.126E+02 0.313E+00   0.158E-04 -.321E-03 -.354E-03
   0.516E+02 -.415E+02 0.567E-01   -.807E+02 0.552E+02 0.779E+00   0.291E+02 -.137E+02 -.835E+00   -.902E-04 -.139E-03 0.357E-03
   -.512E+02 0.446E+02 0.123E+01   0.804E+02 -.574E+02 -.177E+01   -.292E+02 0.128E+02 0.547E+00   0.451E-04 -.306E-04 0.397E-03
   -.561E+02 0.228E+02 -.782E+01   0.864E+02 -.346E+02 0.776E+01   -.303E+02 0.117E+02 0.506E-01   0.287E-04 -.124E-03 -.106E-03
   -.517E+02 0.438E+02 0.141E+01   0.812E+02 -.564E+02 -.131E+01   -.295E+02 0.127E+02 -.104E+00   -.150E-04 -.157E-04 -.318E-03
   0.107E+02 0.666E+02 -.673E-02   -.695E+01 -.985E+02 0.113E+00   -.378E+01 0.319E+02 -.106E+00   -.296E-04 -.871E-04 -.420E-04
   -.524E+01 0.663E+02 -.538E+01   0.106E+02 -.985E+02 0.634E+01   -.532E+01 0.323E+02 -.958E+00   0.558E-04 0.193E-03 -.489E-03
   0.177E+02 0.701E+02 -.397E+01   -.145E+02 -.102E+03 0.497E+01   -.320E+01 0.317E+02 -.999E+00   0.130E-03 -.876E-04 0.382E-03
   -.938E+01 -.682E+02 -.156E+01   0.573E+01 0.100E+03 0.165E+01   0.365E+01 -.319E+02 -.801E-01   -.982E-04 0.733E-05 0.380E-03
   0.130E+02 -.572E+02 -.326E+01   -.199E+02 0.885E+02 0.292E+01   0.687E+01 -.313E+02 0.348E+00   0.370E-04 0.749E-04 -.118E-03
   -.955E+01 -.669E+02 0.326E+01   0.569E+01 0.988E+02 -.328E+01   0.386E+01 -.319E+02 0.261E-01   -.292E-05 -.309E-04 -.347E-03
   -.857E+02 0.131E+02 0.213E+01   0.114E+03 0.171E+01 -.279E+01   -.285E+02 -.148E+02 0.660E+00   -.280E-04 -.998E-04 -.298E-05
   -.787E+02 0.738E+01 0.187E+02   0.106E+03 0.828E+01 -.219E+02   -.276E+02 -.156E+02 0.317E+01   0.148E-03 -.878E-04 -.231E-03
   -.874E+02 0.128E+02 -.372E+01   0.116E+03 0.204E+01 0.383E+01   -.289E+02 -.148E+02 -.114E+00   0.816E-05 0.135E-05 0.426E-03
   0.841E+02 -.136E+02 0.275E+01   -.113E+03 -.127E+01 -.348E+01   0.285E+02 0.149E+02 0.737E+00   0.511E-04 -.805E-04 0.217E-03
   0.701E+02 0.712E+01 0.126E+01   -.968E+02 -.237E+02 -.162E+01   0.267E+02 0.166E+02 0.366E+00   0.306E-03 -.368E-04 -.523E-03
   0.854E+02 -.127E+02 0.671E+01   -.114E+03 -.216E+01 -.750E+01   0.283E+02 0.149E+02 0.783E+00   -.123E-04 -.637E-04 -.290E-03
   0.320E+02 -.810E+02 0.415E+01   -.590E+02 0.983E+02 -.505E+01   0.270E+02 -.172E+02 0.899E+00   -.129E-04 -.694E-04 -.266E-04
   0.413E+02 -.743E+02 0.880E+01   -.690E+02 0.908E+02 -.112E+02   0.277E+02 -.165E+02 0.243E+01   -.193E-03 -.998E-04 -.232E-03
   0.321E+02 -.847E+02 0.508E+01   -.593E+02 0.102E+03 -.590E+01   0.273E+02 -.177E+02 0.813E+00   -.363E-04 -.788E-04 0.533E-03
   -.351E+02 0.832E+02 0.206E+01   0.623E+02 -.101E+03 -.259E+01   -.272E+02 0.176E+02 0.524E+00   -.448E-04 -.756E-04 0.318E-03
   -.564E+02 0.570E+02 -.189E+02   0.846E+02 -.708E+02 0.207E+02   -.282E+02 0.138E+02 -.175E+01   -.473E-04 0.109E-03 -.458E-03
   -.316E+02 0.806E+02 0.261E+01   0.586E+02 -.979E+02 -.274E+01   -.270E+02 0.173E+02 0.133E+00   -.468E-05 -.201E-04 -.337E-03
   0.556E+02 0.674E+02 0.224E+01   -.570E+02 -.994E+02 -.306E+01   0.141E+01 0.321E+02 0.819E+00   -.284E-04 0.383E-04 -.257E-04
   0.575E+02 0.681E+02 0.104E+02   -.594E+02 -.100E+03 -.117E+02   0.192E+01 0.319E+02 0.131E+01   -.402E-04 -.542E-04 -.432E-03
   0.628E+02 0.684E+02 0.973E+01   -.650E+02 -.100E+03 -.112E+02   0.218E+01 0.321E+02 0.146E+01   0.153E-03 -.268E-04 0.674E-03
   -.547E+02 -.670E+02 0.447E+01   0.562E+02 0.990E+02 -.565E+01   -.147E+01 -.320E+02 0.118E+01   -.185E-05 -.143E-04 0.330E-03
   -.451E+02 -.629E+02 -.311E+02   0.459E+02 0.945E+02 0.374E+02   -.793E+00 -.316E+02 -.636E+01   0.123E-03 0.129E-03 -.449E-03
   -.532E+02 -.673E+02 0.109E+01   0.546E+02 0.993E+02 -.100E+01   -.136E+01 -.320E+02 -.944E-01   0.908E-05 0.147E-04 -.340E-03
   -.117E+00 0.175E+00 0.302E+02   0.881E-01 -.488E-01 -.631E+02   0.292E-01 -.126E+00 0.329E+02   -.470E-04 -.532E-04 -.140E-03
   -.201E+02 -.428E+02 0.314E+02   0.316E+02 0.688E+02 -.471E+02   -.114E+02 -.260E+02 0.157E+02   0.656E-03 0.150E-02 -.312E-02
   -.962E-01 0.175E+01 0.495E+02   -.361E+00 -.222E+01 -.819E+02   0.456E+00 0.476E+00 0.324E+02   0.958E-05 0.159E-05 0.313E-03
   0.367E-01 -.236E+01 0.227E+02   0.324E+00 0.337E+01 -.556E+02   -.359E+00 -.101E+01 0.329E+02   -.112E-03 -.770E-04 0.817E-03
   0.314E+02 0.702E+02 -.514E+02   -.431E+02 -.990E+02 0.664E+02   0.117E+02 0.288E+02 -.150E+02   0.774E-03 0.172E-02 0.189E-02
   0.120E-01 0.279E+00 0.300E+02   -.265E+00 -.543E+00 -.628E+02   0.253E+00 0.264E+00 0.328E+02   -.117E-04 -.120E-04 -.338E-03
   0.106E+03 0.453E+02 0.251E+01   -.104E+03 -.461E+02 -.252E+01   -.194E+01 0.816E+00 0.128E-01   -.309E-04 0.128E-04 -.388E-04
   0.114E+03 0.607E+02 0.140E+02   -.111E+03 -.600E+02 -.142E+02   -.268E+01 -.656E+00 0.221E+00   -.290E-03 -.621E-03 -.911E-03
   0.115E+03 0.349E+02 0.425E+02   -.113E+03 -.362E+02 -.409E+02   -.191E+01 0.131E+01 -.159E+01   0.640E-04 0.153E-03 0.977E-03
   -.105E+03 -.443E+02 -.306E+01   0.104E+03 0.451E+02 0.269E+01   0.189E+01 -.843E+00 0.368E+00   -.481E-04 -.105E-03 0.830E-03
   -.124E+03 -.611E+02 -.794E+01   0.121E+03 0.603E+02 0.894E+01   0.311E+01 0.815E+00 -.997E+00   -.366E-03 -.101E-02 -.103E-03
   -.107E+03 -.483E+02 0.107E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.442E+00   -.320E-04 -.156E-04 -.523E-03
   -.965E+02 0.704E+02 0.284E+01   0.962E+02 -.683E+02 -.285E+01   0.330E+00 -.211E+01 0.148E-01   -.993E-04 -.932E-04 -.134E-04
   -.100E+03 0.618E+02 0.510E+01   0.995E+02 -.598E+02 -.582E+01   0.102E+01 -.199E+01 0.729E+00   0.315E-03 0.241E-03 -.131E-02
   -.102E+03 0.714E+02 0.268E+02   0.102E+03 -.694E+02 -.259E+02   0.179E-01 -.201E+01 -.955E+00   -.822E-04 0.217E-04 0.747E-03
   0.933E+02 -.756E+02 -.332E+01   -.930E+02 0.734E+02 0.289E+01   -.266E+00 0.215E+01 0.428E+00   -.126E-03 0.423E-04 0.841E-03
   0.109E+03 -.467E+02 -.174E+02   -.107E+03 0.447E+02 0.175E+02   -.218E+01 0.203E+01 -.104E+00   0.577E-03 0.405E-03 -.173E-03
   0.928E+02 -.689E+02 0.114E+02   -.924E+02 0.668E+02 -.110E+02   -.346E+00 0.207E+01 -.425E+00   -.109E-04 -.938E-04 -.487E-03
   -.103E+02 -.118E+03 0.367E+01   0.868E+01 0.116E+03 -.366E+01   0.160E+01 0.132E+01 -.123E-02   -.314E-04 -.731E-04 -.429E-04
   0.186E+02 -.116E+03 -.228E+01   -.190E+02 0.114E+03 0.147E+01   0.378E+00 0.215E+01 0.807E+00   -.801E-03 0.130E-03 -.125E-02
   -.143E+02 -.124E+03 0.291E+02   0.124E+02 0.123E+03 -.284E+02   0.183E+01 0.120E+01 -.752E+00   0.195E-04 -.146E-03 0.848E-03
   0.106E+02 0.118E+03 -.645E+01   -.894E+01 -.116E+03 0.597E+01   -.167E+01 -.138E+01 0.475E+00   -.486E-04 -.103E-03 0.906E-03
   -.542E+02 0.105E+03 -.103E+02   0.532E+02 -.102E+03 0.108E+02   0.964E+00 -.258E+01 -.472E+00   -.433E-03 0.469E-03 -.232E-03
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.482E+00   0.788E-06 -.238E-05 -.548E-03
   -.757E+01 0.353E+01 -.558E+02   0.767E+01 -.354E+01 0.555E+02   -.959E-01 0.157E-01 0.305E+00   0.674E-04 -.151E-03 -.822E-04
   0.204E+01 0.198E+02 -.457E+02   -.176E+01 -.198E+02 0.462E+02   -.280E+00 -.101E-01 -.446E+00   0.139E-03 -.685E-04 0.889E-03
   0.132E+00 0.295E+01 -.492E+02   -.848E-01 -.288E+01 0.495E+02   -.462E-01 -.611E-01 -.289E+00   -.667E-05 -.158E-03 -.553E-03
   0.116E+02 0.641E+01 0.443E+02   -.115E+02 -.618E+01 -.449E+02   -.146E+00 -.229E+00 0.596E+00   -.332E-04 -.339E-03 0.131E-03
   0.933E+01 -.135E+02 0.526E+02   -.959E+01 0.135E+02 -.519E+02   0.257E+00 0.706E-01 -.725E+00   0.104E-03 0.183E-04 0.720E-03
   0.106E+01 -.473E+00 0.546E+02   -.102E+01 0.452E+00 -.546E+02   -.433E-01 0.225E-01 0.147E-01   0.549E-05 -.610E-04 -.596E-03
   0.343E+01 -.392E+00 -.623E+02   -.335E+01 0.360E+00 0.619E+02   -.824E-01 0.335E-01 0.324E+00   -.768E-04 -.119E-03 0.793E-03
   0.705E+01 -.188E+02 -.559E+02   -.751E+01 0.186E+02 0.557E+02   0.458E+00 0.190E+00 0.280E+00   -.104E-03 0.122E-03 -.112E-02
   0.200E+01 0.418E+01 -.312E+02   -.190E+01 -.406E+01 0.322E+02   -.108E+00 -.127E+00 -.106E+01   0.431E-04 -.865E-04 0.291E-04
   -.590E+01 0.220E+01 0.437E+02   0.584E+01 -.219E+01 -.442E+02   0.693E-01 -.598E-02 0.555E+00   0.865E-04 -.201E-03 0.609E-03
   -.132E+02 -.948E+01 0.256E+02   0.130E+02 0.892E+01 -.267E+02   0.229E+00 0.565E+00 0.114E+01   0.134E-03 -.236E-03 -.974E-03
   0.329E+01 0.340E+01 0.730E+02   -.317E+01 -.333E+01 -.723E+02   -.121E+00 -.705E-01 -.670E+00   -.125E-04 -.645E-05 0.267E-04
   0.103E+02 0.411E+02 0.945E+00   -.112E+02 -.404E+02 -.843E+00   0.997E+00 -.732E+00 -.928E-01   0.393E-04 0.548E-04 0.200E-04
   0.685E+01 0.357E+02 0.659E+01   -.804E+01 -.352E+02 -.647E+01   0.121E+01 -.450E+00 -.126E+00   0.482E-04 0.126E-03 -.384E-03
   0.112E+02 0.426E+02 -.157E+01   -.122E+02 -.417E+02 0.206E+01   0.103E+01 -.936E+00 -.482E+00   0.593E-04 0.295E-04 0.405E-03
   -.850E+01 -.417E+02 0.190E+01   0.954E+01 0.409E+02 -.198E+01   -.105E+01 0.825E+00 0.769E-01   0.501E-04 0.940E-04 0.366E-03
   -.142E+02 -.318E+02 -.219E+01   0.159E+02 0.307E+02 0.215E+01   -.173E+01 0.103E+01 0.169E-01   0.117E-04 0.850E-04 -.119E-03
   -.859E+01 -.416E+02 0.322E+01   0.965E+01 0.409E+02 -.293E+01   -.107E+01 0.771E+00 -.288E+00   0.531E-05 0.181E-04 -.225E-03
   -.412E+02 -.131E+02 0.157E+01   0.410E+02 0.118E+02 -.148E+01   0.139E+00 0.129E+01 -.955E-01   0.499E-04 0.331E-04 0.229E-04
   -.439E+02 -.676E+01 0.624E+01   0.438E+02 0.585E+01 -.639E+01   0.158E-01 0.937E+00 0.159E+00   -.173E-04 -.104E-03 -.360E-03
   -.461E+02 -.176E+02 0.522E+00   0.455E+02 0.161E+02 0.118E+00   0.540E+00 0.148E+01 -.629E+00   -.343E-04 0.469E-04 0.394E-03
   0.424E+02 0.143E+02 0.387E+01   -.421E+02 -.130E+02 -.405E+01   -.336E+00 -.127E+01 0.176E+00   0.133E-04 -.507E-06 0.321E-03
   0.463E+02 0.293E+00 -.695E+01   -.463E+02 0.172E+01 0.672E+01   0.175E-01 -.201E+01 0.205E+00   -.676E-04 -.149E-03 -.906E-04
   0.402E+02 0.121E+02 0.292E+01   -.401E+02 -.108E+02 -.263E+01   -.133E+00 -.128E+01 -.283E+00   0.228E-04 0.137E-04 -.225E-03
   0.316E+02 -.285E+02 0.283E+00   -.305E+02 0.290E+02 -.178E+00   -.113E+01 -.515E+00 -.989E-01   -.421E-05 0.571E-04 0.504E-04
   0.251E+02 -.235E+02 -.377E+00   -.246E+02 0.242E+02 -.472E+00   -.530E+00 -.742E+00 0.854E+00   0.446E-04 -.162E-03 -.338E-03
   0.326E+02 -.280E+02 0.403E+01   -.315E+02 0.284E+02 -.341E+01   -.112E+01 -.415E+00 -.619E+00   -.601E-05 -.192E-04 0.382E-03
   -.309E+02 0.278E+02 -.842E-01   0.297E+02 -.284E+02 -.611E-01   0.123E+01 0.555E+00 0.128E+00   0.382E-04 0.376E-04 0.374E-03
   -.171E+02 0.179E+02 -.164E+02   0.169E+02 -.181E+02 0.147E+02   0.273E+00 0.204E+00 0.173E+01   0.870E-04 -.267E-04 -.156E-03
   -.306E+02 0.295E+02 0.297E+01   0.295E+02 -.301E+02 -.257E+01   0.116E+01 0.523E+00 -.382E+00   -.612E-05 0.307E-04 -.244E-03
   0.815E+00 0.971E+00 -.778E+02   -.900E+00 -.120E+01 0.856E+02   0.860E-01 0.225E+00 -.783E+01   -.947E-05 0.302E-05 0.585E-04
   -.120E+02 -.204E+02 -.340E+02   0.141E+02 0.254E+02 0.373E+02   -.207E+01 -.504E+01 -.335E+01   0.222E-05 0.160E-05 0.153E-04
   -.319E+00 -.357E+00 -.755E+02   0.369E+00 0.415E+00 0.834E+02   -.495E-01 -.573E-01 -.785E+01   -.141E-05 -.200E-05 -.653E-04
   -.499E-02 0.346E+00 -.750E+02   0.601E-02 -.375E+00 0.829E+02   -.307E-03 0.301E-01 -.786E+01   -.637E-05 -.358E-05 0.627E-04
   -.152E+01 -.658E+01 0.522E+02   0.170E+01 0.725E+01 -.589E+02   -.188E+00 -.684E+00 0.672E+01   0.573E-04 0.152E-03 -.167E-03
   -.736E+00 -.370E+00 -.713E+02   0.821E+00 0.445E+00 0.792E+02   -.847E-01 -.741E-01 -.787E+01   -.973E-06 0.152E-06 0.391E-04
   0.199E+02 0.418E+02 -.334E+02   -.226E+02 -.481E+02 0.369E+02   0.271E+01 0.626E+01 -.355E+01   -.662E-05 -.115E-05 -.262E-03
 -----------------------------------------------------------------------------------------------
   -.379E+00 -.134E+01 -.980E+02   -.622E-12 0.306E-12 -.135E-12   0.383E+00 0.134E+01 0.980E+02   -.574E-03 -.236E-02 -.286E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84547      0.68166      0.43294        -0.001045      0.000868     -0.002945
      2.72061      0.59504      7.40848        -0.010163      0.004054     -0.006288
      2.89529      0.69400     14.24586        -0.003105     -0.001049     -0.001939
      1.87215      7.54251      6.39464         0.003792      0.002333      0.003439
      1.99852      7.58294     13.29084         0.000112      0.001569      0.001519
      1.86998      7.54902     20.22073        -0.002032      0.000821     -0.002733
      7.54907      2.10909      0.43769         0.001815      0.000688      0.000318
      7.62317      2.08321      7.38351         0.006365     -0.009712     -0.007566
      7.48923      2.11156     14.26787         0.001912     -0.005539     -0.004468
     -2.65671      6.11996      6.36965         0.000025      0.001028     -0.000104
     -2.85020      6.21918     13.26174        -0.001855      0.004497      0.006044
     -2.70340      6.13121     20.21420         0.000546      0.000876     -0.000664
      3.94382      5.47168      0.44090         0.001584      0.002974     -0.002783
      3.97292      5.55302      7.38353         0.006592      0.003588     -0.010249
      3.95489      5.47210     14.28644        -0.000628      0.004629      0.000357
      0.82580      2.87660      6.41786        -0.002855     -0.000588      0.008520
      0.77720      2.43363     13.07598         0.002204     -0.004444     -0.009214
      0.82382      2.83858     20.20072         0.001958      0.000771     -0.004774
      1.94189      7.59529      3.89552         0.000759      0.002404      0.001348
      1.98332      7.55872     10.79776        -0.018985     -0.000277      0.013781
      1.94625      7.58669     17.72233         0.003339     -0.000876     -0.004462
      2.90556      0.72378      2.93479         0.003774     -0.000937     -0.005083
      2.96484      0.74896      9.88792        -0.008723      0.005161      0.012452
      2.87803      0.72424     16.75126         0.002010     -0.000865     -0.003506
     -2.74464      6.14537      3.87377         0.001858     -0.000686      0.000887
     -2.74096      6.13185     10.77780         0.008706     -0.010714      0.012551
     -2.75048      6.13882     17.71181         0.000101      0.002135     -0.003062
      7.46730      2.14986      2.93802         0.000617      0.002344     -0.000755
      7.36727      2.22566      9.85947         0.002099     -0.005418      0.007887
      7.47925      2.18168     16.76547        -0.001123      0.002514     -0.002678
      0.82748      2.76801      3.91186         0.004078      0.003331      0.008079
      0.86034      3.00363     10.65955        -0.002495      0.000582     -0.010175
      0.82648      2.82814     17.69527        -0.002947     -0.000979     -0.006422
      3.95390      5.38409      2.94196        -0.000116      0.000690     -0.001332
      3.94368      5.44429      9.88474         0.001674      0.004769      0.002849
      3.94155      5.32258     16.78234        -0.000209     -0.001408      0.000661
     -0.84044      4.02021      1.68533         0.004803      0.004327      0.000147
     -0.89393      4.07580      8.60286        -0.003491     -0.004898      0.001939
     -0.82141      4.00373     15.45084         0.004399      0.001160     -0.000050
      5.62110      4.25840      5.13514        -0.002049     -0.001529     -0.000144
      5.69127      4.17942     12.04707         0.001967      0.000801      0.000180
      5.62547      4.24254     18.97116         0.001888      0.002316      0.000313
      1.70976      5.52008      1.69229        -0.001509      0.002524      0.000419
      1.72056      5.56190      8.60445        -0.001498      0.002722     -0.002125
      1.71257      5.55057     15.52147        -0.007179      0.005187      0.001317
      3.05967      2.72413      5.15595         0.002725      0.000102      0.001859
      3.06848      2.69531     11.99342         0.000432      0.000315     -0.001897
      3.06382      2.74444     18.94872        -0.002157      0.001362     -0.000984
     -0.85750      6.99170      1.68256         0.001591     -0.003457     -0.000566
     -0.84834      6.98318      8.63745        -0.004127      0.021946     -0.000867
     -0.86775      6.99466     15.51828        -0.000274     -0.007878      0.000603
      5.65122      1.28705      5.15106         0.001173      0.005848      0.002039
      5.65661      1.25474     12.03735        -0.002980      0.004929      0.000711
      5.63953      1.28061     18.95626         0.000630     -0.002611     -0.000153
      5.02871      1.03102      1.64342        -0.001261     -0.000330     -0.000203
      4.98990      1.04015      8.46662        -0.002958      0.003641     -0.000628
      5.03907      1.03003     15.50213        -0.005072     -0.003822     -0.001567
     -0.24842      7.25011      5.10233         0.005512      0.004709      0.002111
     -0.15747      7.19171     12.05655        -0.011905     -0.002101      0.008473
     -0.24666      7.23991     18.91396        -0.000671     -0.000476     -0.000953
      6.15082      3.83392      1.63393         0.004479     -0.000822     -0.000280
      6.12155      3.84204      8.44841         0.009977     -0.007928      0.000724
      6.15345      3.86783     15.45767         0.007016     -0.002956     -0.002770
     -1.36614      4.41272      5.08840        -0.000887      0.001032      0.000743
     -1.34926      4.53064     12.12775         0.005771     -0.005671      0.007699
     -1.36876      4.43219     18.94153         0.000509      0.000957      0.000208
      3.15260      3.39971      1.64148         0.000364      0.005091     -0.000052
      3.16514      3.44776      8.54522         0.000487      0.013407      0.001152
      3.09936      3.39379     15.41257        -0.001505      0.007515     -0.002754
      1.62396      4.85143      5.10186         0.001397      0.000190      0.000659
      1.60496      4.75188     12.28288        -0.001952     -0.000950      0.002916
      1.61519      4.86279     18.94518        -0.000473      0.000924     -0.000456
      4.77730      8.26749      1.91440         0.000213      0.000621     -0.003194
      4.72393      8.20404      9.12940         0.007513      0.015853     -0.011683
      4.76604      8.26512     15.85898        -0.000701     -0.000286     -0.003043
      4.77966      8.25696      5.36464         0.000903      0.000918      0.010871
      0.06891      0.21980     11.83542        -0.006014     -0.008080     -0.011828
      4.77657      8.26461     19.16363         0.000089      0.000015     -0.004357
      1.19365      2.06649      1.66282         0.000949      0.000728      0.001214
      1.18358      2.03888      8.56403         0.000292      0.004437     -0.001760
      1.16926      2.02061     15.51554         0.000540     -0.000117     -0.001092
      3.57650      6.19629      5.10156         0.000446      0.001343     -0.001168
      3.55921      6.13055     12.12417        -0.001772      0.001446     -0.002193
      3.57393      6.19070     18.96689         0.000482     -0.000167      0.000977
      2.38571      8.27002      1.66305         0.000456      0.001467      0.000830
      7.09838      0.02622      8.54049        -0.004733     -0.001604      0.002712
      7.18699      0.01021     15.54602        -0.000432      0.000101      0.001094
     -2.38673      8.26759      5.09160         0.001516      0.000363     -0.001283
     -2.17472      8.24435     12.05062        -0.005027     -0.000484     -0.000115
     -2.37747      8.26933     18.95978         0.000310      0.001216      0.000917
      5.96957      6.19634      1.65777         0.000276      0.000681      0.001063
     -3.43994      6.18361      8.51392         0.007701     -0.003203      0.001351
      5.94208      6.22423     15.53688        -0.000824     -0.000394      0.000623
      8.35714      2.05318      5.09684         0.000906      0.001279     -0.001343
      7.98232      2.26662     12.04969         0.001456     -0.004090      0.001390
      8.35375      2.07081     18.96237        -0.000519      0.000231      0.001478
      0.01502      5.51588      6.83646         0.000073      0.001698      0.000998
      0.00850      5.58083     13.85581         0.000157     -0.001467      0.002006
      0.00267      5.52216     20.69459         0.000820      0.000876      0.000775
      4.75595      2.78909      6.78604        -0.000412      0.003973      0.001421
      4.74223      2.73408     13.78616        -0.001188      0.000836      0.000356
      4.77193      2.74979     20.66563         0.000081      0.000711      0.001045
      4.78018      2.75449      3.38189         0.000540      0.000822     -0.001151
      4.75742      2.74647     10.25522         0.000409      0.001843     -0.001943
      4.77469      2.78367     17.25603         0.000089      0.000604     -0.000506
     -0.00325      5.51558      3.37057         0.000374      0.001555      0.001834
      0.05013      5.44647     10.30732        -0.000228      0.004177     -0.000717
     -0.00294      5.49268     17.24445        -0.000468     -0.000287      0.002508
      3.67605      0.24937      1.67256         0.000306      0.009243      0.009925
      3.65688      0.23530      8.59321         0.019025     -0.031716     -0.004353
      3.68343      0.25592     15.51680         0.002381      0.014566      0.008571
      1.10694      8.02649      5.13017        -0.005916     -0.004809     -0.002278
      1.17799      8.00263     12.04494         0.017085     -0.007269     -0.019448
      1.10583      8.02190     18.95611        -0.000838      0.005876      0.009753
      7.50236      3.05030      1.67276        -0.008612     -0.002062      0.002199
      7.47870      3.07825      8.56232        -0.004905      0.027169      0.005032
      7.49153      3.06748     15.49802        -0.011734      0.003443      0.011199
     -2.70779      5.20988      5.11002         0.007354      0.003556     -0.002119
     -2.73844      5.25582     12.05389        -0.006743      0.002831     -0.022312
     -2.72077      5.21541     18.96300        -0.002063     -0.003770      0.004685
      3.15514      4.96194      1.67846         0.002101     -0.005856      0.005838
      3.16879      5.01157      8.59344        -0.004125     -0.022578      0.004857
      3.14098      4.95230     15.50917         0.008013     -0.011935      0.000131
      1.61460      3.28925      5.14266        -0.001894      0.003239     -0.016771
      1.61047      3.21916     11.99665         0.001212     -0.003224      0.012143
      1.61669      3.29979     18.95081         0.004351     -0.000698      0.010798
      4.76900      8.22892      6.34226         0.001017      0.000025     -0.012846
      0.40169      1.04812     12.33484        -0.004137     -0.010698     -0.012267
     -4.76910      8.27192     20.14233         0.000265      0.000646      0.004223
      4.77747      8.26367      2.89257         0.000688      0.000929      0.004756
      0.10873      0.34902     10.82555        -0.007720     -0.016883     -0.008721
     -4.77508      8.27484     16.83839         0.000337      0.000809      0.005944
      4.37854      7.40053      9.57970        -0.012533     -0.033157      0.005720
 -----------------------------------------------------------------------------------
    total drift:                                0.002877     -0.000210     -0.008561


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70325554 eV

  energy  without entropy=     -941.70325554  energy(sigma->0) =     -941.70325554
 
 d Force = 0.1332681E-02[ 0.110E-02, 0.156E-02]  d Energy = 0.1355205E-02-0.225E-04
 d Force = 0.2676897E+00[ 0.263E+00, 0.273E+00]  d Ewald  = 0.2677514E+00-0.617E-04


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.54735     -4.44330     -0.27286
     -4.44330    -51.60208      0.05814
     -0.27286      0.05814    -49.83955
  FORCES: max atom, RMS     0.037240    0.010239
  FORCE total and by dimension    0.118078    0.033157
  Stress total and by dimension   86.851841   51.602084
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.673E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8122
 eigenvalue spectrum of G is  2.5703  1.0541


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


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

 real space projection operators:
  total allocation   :      61456.71 KBytes
  max/ min on nodes  :       5759.69       4792.01

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.85: real time   12.92


----------------------------------------- Iteration   31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.57: real time    1.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.68: real time    1.69

 eigenvalue-minimisations  :  4374
 total energy-change (2. order) :-0.1494276E-03  (-0.3000245E-02)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8842524 magnetization 

 Broyden mixing:
  rms(total) = 0.67132E-02    rms(broyden)= 0.67020E-02
  rms(prec ) = 0.67646E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.70069095
  -Hartree energ DENC   =    -17320.82008274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94621801
  PAW double counting   =    101780.23420367  -101776.78880987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64264385
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70340525 eV

  energy without entropy =     -941.70340525  energy(sigma->0) =     -941.70340525


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




----------------------------------------- Iteration   31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) :-0.7337946E-04  (-0.8353678E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8842202 magnetization 

 Broyden mixing:
  rms(total) = 0.21314E-02    rms(broyden)= 0.21260E-02
  rms(prec ) = 0.22355E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0897
  1.0897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.70069095
  -Hartree energ DENC   =    -17320.80697333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94559229
  PAW double counting   =    101779.73139816  -101776.28591351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65529177
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70347863 eV

  energy without entropy =     -941.70347863  energy(sigma->0) =     -941.70347863


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




----------------------------------------- Iteration   31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  4572
 total energy-change (2. order) : 0.9434094E-05  (-0.2898471E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8842311 magnetization 

 Broyden mixing:
  rms(total) = 0.11546E-02    rms(broyden)= 0.11537E-02
  rms(prec ) = 0.12217E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5490
  1.0160  2.0820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.70069095
  -Hartree energ DENC   =    -17320.79835034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94529039
  PAW double counting   =    101779.52846658  -101776.08282996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66375539
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70346919 eV

  energy without entropy =     -941.70346919  energy(sigma->0) =     -941.70346919


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




----------------------------------------- Iteration   31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.67: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    1.09

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) : 0.2455476E-05  (-0.1414974E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8842347 magnetization 

 Broyden mixing:
  rms(total) = 0.26884E-03    rms(broyden)= 0.26828E-03
  rms(prec ) = 0.29212E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4127
  2.2031  1.0175  1.0175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.70069095
  -Hartree energ DENC   =    -17320.79265848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94525719
  PAW double counting   =    101779.29742857  -101775.85170276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66950077
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70346674 eV

  energy without entropy =     -941.70346674  energy(sigma->0) =     -941.70346674


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




----------------------------------------- Iteration   31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.46: real time    0.46
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.82: real time    0.83

 eigenvalue-minimisations  :  2515
 total energy-change (2. order) : 0.2044981E-06  (-0.1168505E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8842347 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.70069095
  -Hartree energ DENC   =    -17320.79190154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94526547
  PAW double counting   =    101779.26187031  -101775.81612392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67028637
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70346653 eV

  energy without entropy =     -941.70346653  energy(sigma->0) =     -941.70346653


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2504       2 -71.6389       3 -71.5788       4 -71.3775       5 -71.7981
       6 -71.2410       7 -71.2391       8 -71.6257       9 -71.6106      10 -71.4163
      11 -71.7480      12 -71.2557      13 -71.2528      14 -71.5246      15 -71.5887
      16 -71.3816      17 -72.0763      18 -71.2395      19 -71.3372      20 -71.8022
      21 -71.3053      22 -71.2371      23 -71.6521      24 -71.4488      25 -71.3502
      26 -71.7189      27 -71.3153      28 -71.2280      29 -71.7128      30 -71.4319
      31 -71.3382      32 -71.7494      33 -71.3180      34 -71.2394      35 -71.7260
      36 -71.4489      37 -71.4662      38 -71.8184      39 -71.7822      40 -71.6148
      41 -72.0400      42 -71.5174      43 -71.4720      44 -71.7561      45 -71.7435
      46 -71.6213      47 -71.9660      48 -71.5136      49 -71.4706      50 -71.8221
      51 -71.7730      52 -71.5913      53 -72.1138      54 -71.5009      55 -71.4469
      56 -71.8736      57 -71.7098      58 -71.5656      59 -72.1255      60 -71.4862
      61 -71.4420      62 -71.8289      63 -71.6981      64 -71.5624      65 -72.0487
      66 -71.4968      67 -71.4523      68 -71.7799      69 -71.7347      70 -71.5786
      71 -72.0431      72 -71.4912      73 -70.9228      74 -71.5007      75 -71.0881
      76 -71.0875      77 -73.4095      78 -70.9731      79 -44.3494      80 -44.9427
      81 -44.6939      82 -44.4523      83 -45.2562      84 -44.3766      85 -44.3185
      86 -44.7492      87 -44.5231      88 -44.4655      89 -44.9459      90 -44.3792
      91 -44.3204      92 -44.8294      93 -44.5343      94 -44.4519      95 -45.0764
      96 -44.3680      97 -44.8668      98 -44.8974      99 -44.6450     100 -44.7201
     101 -45.0312     102 -44.5669     103 -44.7136     104 -45.0862     105 -44.8090
     106 -44.6198     107 -45.0468     108 -44.7255     109 -86.2858     110 -86.6757
     111 -86.5536     112 -86.4014     113 -86.8791     114 -86.3198     115 -86.2810
     116 -86.6707     117 -86.5624     118 -86.4194     119 -86.8134     120 -86.3307
     121 -86.2891     122 -86.6408     123 -86.5617     124 -86.4178     125 -86.8986
     126 -86.3276     127 -35.8439     128 -36.6793     129 -35.6911     130 -35.6508
     131 -36.2975     132 -35.7158     133 -36.2357
 
 
 
 E-fermi :   2.2562     XC(G=0): -10.0015     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3700      2.00000
      2     -36.2208      2.00000
      3     -36.1968      2.00000
      4     -36.1604      2.00000
      5     -36.1467      2.00000
      6     -36.0857      2.00000
      7     -36.0554      2.00000
      8     -36.0309      2.00000
      9     -35.9753      2.00000
     10     -35.9532      2.00000
     11     -35.9184      2.00000
     12     -35.8767      2.00000
     13     -35.8532      2.00000
     14     -35.8438      2.00000
     15     -35.8211      2.00000
     16     -35.8127      2.00000
     17     -35.7593      2.00000
     18     -35.7359      2.00000
     19     -35.6862      2.00000
     20     -35.6603      2.00000
     21     -35.6496      2.00000
     22     -35.5894      2.00000
     23     -35.5772      2.00000
     24     -35.5753      2.00000
     25     -35.5039      2.00000
     26     -35.5008      2.00000
     27     -35.4926      2.00000
     28     -35.4719      2.00000
     29     -35.4458      2.00000
     30     -35.4429      2.00000
     31     -18.6252      2.00000
     32     -18.5568      2.00000
     33     -18.5374      2.00000
     34     -18.4076      2.00000
     35     -18.3689      2.00000
     36     -18.2978      2.00000
     37     -18.2738      2.00000
     38     -18.2362      2.00000
     39     -18.2334      2.00000
     40     -18.1607      2.00000
     41     -18.1348      2.00000
     42     -18.0870      2.00000
     43     -18.0750      2.00000
     44     -18.0673      2.00000
     45     -18.0115      2.00000
     46     -18.0048      2.00000
     47     -17.9803      2.00000
     48     -17.8985      2.00000
     49     -17.8956      2.00000
     50     -17.6703      2.00000
     51     -17.5620      2.00000
     52     -17.5164      2.00000
     53     -17.5072      2.00000
     54     -17.4724      2.00000
     55     -17.4304      2.00000
     56     -17.4114      2.00000
     57     -17.3942      2.00000
     58     -17.3577      2.00000
     59     -17.3414      2.00000
     60     -17.3191      2.00000
     61     -17.2987      2.00000
     62     -17.2935      2.00000
     63     -17.2823      2.00000
     64     -17.2617      2.00000
     65     -17.2425      2.00000
     66     -17.2349      2.00000
     67     -17.1963      2.00000
     68     -17.1775      2.00000
     69     -17.1748      2.00000
     70     -17.1614      2.00000
     71     -17.1553      2.00000
     72     -17.1489      2.00000
     73     -17.1395      2.00000
     74     -17.1343      2.00000
     75     -17.1176      2.00000
     76     -17.1032      2.00000
     77     -17.0875      2.00000
     78     -17.0792      2.00000
     79     -17.0604      2.00000
     80     -17.0554      2.00000
     81     -17.0513      2.00000
     82     -17.0293      2.00000
     83     -17.0129      2.00000
     84     -17.0102      2.00000
     85     -17.0071      2.00000
     86     -16.9879      2.00000
     87     -16.9809      2.00000
     88     -16.9765      2.00000
     89     -16.9654      2.00000
     90     -16.9626      2.00000
     91     -16.9554      2.00000
     92     -16.9457      2.00000
     93     -16.9411      2.00000
     94     -16.9287      2.00000
     95     -16.9113      2.00000
     96     -16.9024      2.00000
     97     -16.8846      2.00000
     98     -16.8773      2.00000
     99     -16.8708      2.00000
    100     -16.8586      2.00000
    101     -16.8451      2.00000
    102     -16.8420      2.00000
    103     -16.8305      2.00000
    104     -16.8272      2.00000
    105     -16.8176      2.00000
    106     -16.8097      2.00000
    107     -16.8015      2.00000
    108     -16.7885      2.00000
    109     -16.7805      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7384      2.00000
    113     -16.7168      2.00000
    114     -16.7150      2.00000
    115     -16.7127      2.00000
    116     -16.7073      2.00000
    117     -16.6932      2.00000
    118     -16.6904      2.00000
    119     -16.6736      2.00000
    120     -16.6613      2.00000
    121     -16.6462      2.00000
    122     -16.6330      2.00000
    123     -16.6126      2.00000
    124     -16.6077      2.00000
    125     -16.6020      2.00000
    126     -16.5893      2.00000
    127     -16.5791      2.00000
    128     -16.5757      2.00000
    129     -16.5556      2.00000
    130     -16.5539      2.00000
    131     -16.5400      2.00000
    132     -16.5013      2.00000
    133     -16.4996      2.00000
    134     -16.4683      2.00000
    135     -16.4309      2.00000
    136     -16.4304      2.00000
    137     -16.4129      2.00000
    138     -16.3654      2.00000
    139     -16.3570      2.00000
    140     -15.7489      2.00000
    141     -15.6824      2.00000
    142     -15.6714      2.00000
    143     -15.6395      2.00000
    144     -15.5594      2.00000
    145     -15.5051      2.00000
    146     -15.4697      2.00000
    147     -15.4626      2.00000
    148     -15.4402      2.00000
    149     -15.4386      2.00000
    150     -15.4113      2.00000
    151     -15.3822      2.00000
    152     -15.3511      2.00000
    153     -15.3474      2.00000
    154     -15.3450      2.00000
    155     -15.3339      2.00000
    156     -15.3280      2.00000
    157     -15.2936      2.00000
    158     -15.2722      2.00000
    159     -15.2670      2.00000
    160     -15.2373      2.00000
    161     -15.2068      2.00000
    162     -15.1932      2.00000
    163     -15.1898      2.00000
    164     -15.1849      2.00000
    165     -15.1827      2.00000
    166     -15.1627      2.00000
    167     -15.1462      2.00000
    168     -15.1343      2.00000
    169     -15.1279      2.00000
    170     -15.1195      2.00000
    171     -15.1023      2.00000
    172     -15.0995      2.00000
    173     -15.0778      2.00000
    174     -15.0704      2.00000
    175     -15.0697      2.00000
    176     -15.0210      2.00000
    177     -15.0062      2.00000
    178     -15.0044      2.00000
    179     -14.9850      2.00000
    180     -14.9759      2.00000
    181     -14.9722      2.00000
    182     -14.9430      2.00000
    183     -14.9387      2.00000
    184     -14.9332      2.00000
    185     -14.9294      2.00000
    186     -14.9038      2.00000
    187     -14.8787      2.00000
    188     -14.8725      2.00000
    189     -14.8417      2.00000
    190     -14.8391      2.00000
    191     -14.8372      2.00000
    192     -14.7760      2.00000
    193     -14.7716      2.00000
    194     -14.7565      2.00000
    195     -14.6571      2.00000
    196     -14.6406      2.00000
    197     -14.5370      2.00000
    198     -14.4706      2.00000
    199      -6.1966      2.00000
    200      -5.4873      2.00000
    201      -5.2169      2.00000
    202      -5.1765      2.00000
    203      -5.1649      2.00000
    204      -5.1043      2.00000
    205      -5.0161      2.00000
    206      -4.9966      2.00000
    207      -4.9571      2.00000
    208      -4.9086      2.00000
    209      -4.8978      2.00000
    210      -4.8265      2.00000
    211      -4.7760      2.00000
    212      -4.7618      2.00000
    213      -4.6780      2.00000
    214      -4.6714      2.00000
    215      -4.6571      2.00000
    216      -4.6038      2.00000
    217      -4.6023      2.00000
    218      -3.3608      2.00000
    219      -3.3204      2.00000
    220      -3.2861      2.00000
    221      -3.2333      2.00000
    222      -3.1517      2.00000
    223      -3.1006      2.00000
    224      -3.0836      2.00000
    225      -3.0544      2.00000
    226      -3.0516      2.00000
    227      -2.9792      2.00000
    228      -2.9670      2.00000
    229      -2.9578      2.00000
    230      -2.9292      2.00000
    231      -2.9170      2.00000
    232      -2.8997      2.00000
    233      -2.8748      2.00000
    234      -2.8576      2.00000
    235      -2.8525      2.00000
    236      -2.8340      2.00000
    237      -2.8131      2.00000
    238      -2.7976      2.00000
    239      -2.7845      2.00000
    240      -2.7753      2.00000
    241      -2.7655      2.00000
    242      -2.7509      2.00000
    243      -2.7287      2.00000
    244      -2.7113      2.00000
    245      -2.6759      2.00000
    246      -2.6602      2.00000
    247      -2.6435      2.00000
    248      -2.6382      2.00000
    249      -2.6264      2.00000
    250      -2.6167      2.00000
    251      -2.5997      2.00000
    252      -2.5931      2.00000
    253      -2.5501      2.00000
    254      -2.5270      2.00000
    255      -2.5162      2.00000
    256      -2.5114      2.00000
    257      -2.4942      2.00000
    258      -2.4762      2.00000
    259      -2.4625      2.00000
    260      -2.4537      2.00000
    261      -2.3975      2.00000
    262      -2.3830      2.00000
    263      -2.3740      2.00000
    264      -2.3583      2.00000
    265      -2.3530      2.00000
    266      -2.3285      2.00000
    267      -2.3077      2.00000
    268      -2.2948      2.00000
    269      -2.2879      2.00000
    270      -2.2085      2.00000
    271      -2.2040      2.00000
    272      -2.1984      2.00000
    273      -2.1786      2.00000
    274      -2.1747      2.00000
    275      -2.1721      2.00000
    276      -1.9477      2.00000
    277      -1.6407      2.00000
    278      -1.3338      2.00000
    279      -1.2631      2.00000
    280      -1.2435      2.00000
    281      -1.0762      2.00000
    282      -1.0650      2.00000
    283      -1.0106      2.00000
    284      -0.9589      2.00000
    285      -0.9194      2.00000
    286      -0.9150      2.00000
    287      -0.8830      2.00000
    288      -0.8660      2.00000
    289      -0.8502      2.00000
    290      -0.8259      2.00000
    291      -0.7601      2.00000
    292      -0.7509      2.00000
    293      -0.7173      2.00000
    294      -0.7123      2.00000
    295      -0.6780      2.00000
    296      -0.6507      2.00000
    297      -0.6419      2.00000
    298      -0.6260      2.00000
    299      -0.6085      2.00000
    300      -0.5889      2.00000
    301      -0.5740      2.00000
    302      -0.5641      2.00000
    303      -0.5541      2.00000
    304      -0.5366      2.00000
    305      -0.5183      2.00000
    306      -0.4955      2.00000
    307      -0.4542      2.00000
    308      -0.4362      2.00000
    309      -0.4128      2.00000
    310      -0.4067      2.00000
    311      -0.4019      2.00000
    312      -0.3901      2.00000
    313      -0.3855      2.00000
    314      -0.3765      2.00000
    315      -0.3705      2.00000
    316      -0.3519      2.00000
    317      -0.3200      2.00000
    318      -0.3101      2.00000
    319      -0.2945      2.00000
    320      -0.2840      2.00000
    321      -0.2678      2.00000
    322      -0.2594      2.00000
    323      -0.2314      2.00000
    324      -0.2271      2.00000
    325      -0.1929      2.00000
    326      -0.1844      2.00000
    327      -0.1357      2.00000
    328      -0.1294      2.00000
    329      -0.1202      2.00000
    330      -0.1131      2.00000
    331      -0.1022      2.00000
    332      -0.0967      2.00000
    333      -0.0759      2.00000
    334      -0.0641      2.00000
    335      -0.0363      2.00000
    336      -0.0071      2.00000
    337       0.0006      2.00000
    338       0.0209      2.00000
    339       0.0601      2.00000
    340       0.0717      2.00000
    341       0.0920      2.00000
    342       0.1461      2.00000
    343       0.1541      2.00000
    344       0.1616      2.00000
    345       0.1743      2.00000
    346       0.2077      2.00000
    347       0.2206      2.00000
    348       0.2272      2.00000
    349       0.2611      2.00000
    350       0.2661      2.00000
    351       0.2710      2.00000
    352       0.2737      2.00000
    353       0.2827      2.00000
    354       0.3081      2.00000
    355       0.3606      2.00000
    356       0.3667      2.00000
    357       0.3744      2.00000
    358       0.3897      2.00000
    359       0.3998      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4442      2.00000
    363       0.5066      2.00000
    364       0.5103      2.00000
    365       0.5560      2.00000
    366       0.6336      2.00000
    367       0.6365      2.00000
    368       0.7348      2.00000
    369       0.7667      2.00000
    370       0.7904      2.00000
    371       0.8833      2.00000
    372       0.9064      2.00000
    373       0.9256      2.00000
    374       0.9807      2.00000
    375       0.9969      2.00000
    376       1.0056      2.00000
    377       1.0253      2.00000
    378       1.0326      2.00000
    379       1.0624      2.00000
    380       1.0632      2.00000
    381       1.0898      2.00000
    382       1.1079      2.00000
    383       1.1323      2.00000
    384       1.1544      2.00000
    385       1.1656      2.00000
    386       1.1725      2.00000
    387       1.1891      2.00000
    388       1.1974      2.00000
    389       1.2072      2.00000
    390       1.2293      2.00000
    391       1.2500      2.00000
    392       1.2772      2.00000
    393       1.2819      2.00000
    394       1.3001      2.00000
    395       1.3067      2.00000
    396       1.3099      2.00000
    397       1.3319      2.00000
    398       1.3596      2.00000
    399       1.3972      2.00000
    400       1.4126      2.00000
    401       1.4255      2.00000
    402       1.4388      2.00000
    403       1.4475      2.00000
    404       1.4674      2.00000
    405       1.4704      2.00000
    406       1.4755      2.00000
    407       1.4968      2.00000
    408       1.5108      2.00000
    409       1.5202      2.00000
    410       1.5577      2.00000
    411       1.5654      2.00000
    412       1.5744      2.00000
    413       1.6014      2.00000
    414       1.6107      2.00000
    415       1.6218      2.00000
    416       1.6389      2.00000
    417       1.6583      2.00000
    418       1.6863      2.00000
    419       1.7051      2.00000
    420       1.7232      2.00000
    421       1.7269      2.00000
    422       1.7569      2.00000
    423       1.7627      2.00000
    424       1.8228      2.00000
    425       1.8293      2.00000
    426       1.8440      2.00000
    427       1.8984      2.00000
    428       1.8994      2.00000
    429       1.9247      2.00000
    430       1.9749      2.00000
    431       1.9811      2.00000
    432       1.9945      2.00000
    433       7.0291      0.00000
    434       7.6765      0.00000
    435       7.7358      0.00000
    436       8.1210      0.00000
    437       8.1598      0.00000
    438       8.2577      0.00000
    439       8.3541      0.00000
    440       8.4165      0.00000
    441       8.4319      0.00000
    442       8.4877      0.00000
    443       8.5138      0.00000
    444       8.5486      0.00000
    445       8.5685      0.00000
    446       8.5919      0.00000
    447       8.6105      0.00000
    448       8.6421      0.00000
    449       8.7008      0.00000
    450       8.7076      0.00000
    451       8.7350      0.00000
    452       8.7503      0.00000
    453       8.7714      0.00000
    454       8.8044      0.00000
    455       8.8392      0.00000
    456       8.8539      0.00000
    457       8.8813      0.00000
    458       8.8910      0.00000
    459       8.9204      0.00000
    460       8.9288      0.00000
    461       8.9330      0.00000
    462       8.9378      0.00000
    463       8.9636      0.00000
    464       8.9714      0.00000
    465       8.9878      0.00000
    466       8.9963      0.00000
    467       9.0314      0.00000
    468       9.0485      0.00000
    469       9.0734      0.00000
    470       9.1044      0.00000
    471       9.1335      0.00000
    472       9.1789      0.00000
    473       9.1909      0.00000
    474       9.2104      0.00000
    475       9.2156      0.00000
    476       9.2280      0.00000
    477       9.2325      0.00000
    478       9.2609      0.00000
    479       9.2712      0.00000
    480       9.2905      0.00000
    481       9.2973      0.00000
    482       9.3032      0.00000
    483       9.3128      0.00000
    484       9.3265      0.00000
    485       9.3554      0.00000
    486       9.3817      0.00000
    487       9.3893      0.00000
    488       9.4172      0.00000
    489       9.4312      0.00000
    490       9.4425      0.00000
    491       9.4625      0.00000
    492       9.4670      0.00000
    493       9.4792      0.00000
    494       9.4824      0.00000
    495       9.5045      0.00000
    496       9.5162      0.00000
    497       9.5257      0.00000
    498       9.5534      0.00000
    499       9.5613      0.00000
    500       9.5857      0.00000
    501       9.6114      0.00000
    502       9.6164      0.00000
    503       9.6251      0.00000
    504       9.6385      0.00000
    505       9.6527      0.00000
    506       9.6631      0.00000
    507       9.6771      0.00000
    508       9.6784      0.00000
    509       9.6884      0.00000
    510       9.7164      0.00000
    511       9.7215      0.00000
    512       9.7323      0.00000
    513       9.7600      0.00000
    514       9.7628      0.00000
    515       9.7794      0.00000
    516       9.7965      0.00000
    517       9.8039      0.00000
    518       9.8078      0.00000
    519       9.8277      0.00000
    520       9.8442      0.00000
    521       9.8494      0.00000
    522       9.8675      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3700      2.00000
      2     -36.2208      2.00000
      3     -36.1968      2.00000
      4     -36.1604      2.00000
      5     -36.1467      2.00000
      6     -36.0857      2.00000
      7     -36.0554      2.00000
      8     -36.0309      2.00000
      9     -35.9753      2.00000
     10     -35.9532      2.00000
     11     -35.9184      2.00000
     12     -35.8767      2.00000
     13     -35.8532      2.00000
     14     -35.8438      2.00000
     15     -35.8211      2.00000
     16     -35.8127      2.00000
     17     -35.7593      2.00000
     18     -35.7359      2.00000
     19     -35.6862      2.00000
     20     -35.6603      2.00000
     21     -35.6496      2.00000
     22     -35.5894      2.00000
     23     -35.5772      2.00000
     24     -35.5753      2.00000
     25     -35.5040      2.00000
     26     -35.5008      2.00000
     27     -35.4926      2.00000
     28     -35.4719      2.00000
     29     -35.4458      2.00000
     30     -35.4429      2.00000
     31     -18.6553      2.00000
     32     -18.5782      2.00000
     33     -18.4980      2.00000
     34     -18.4355      2.00000
     35     -18.3548      2.00000
     36     -18.3243      2.00000
     37     -18.2684      2.00000
     38     -18.2413      2.00000
     39     -18.2010      2.00000
     40     -18.1607      2.00000
     41     -18.1044      2.00000
     42     -18.0831      2.00000
     43     -18.0703      2.00000
     44     -18.0519      2.00000
     45     -18.0282      2.00000
     46     -18.0075      2.00000
     47     -17.9755      2.00000
     48     -17.9199      2.00000
     49     -17.8663      2.00000
     50     -17.6260      2.00000
     51     -17.5958      2.00000
     52     -17.5045      2.00000
     53     -17.4869      2.00000
     54     -17.4653      2.00000
     55     -17.4484      2.00000
     56     -17.4298      2.00000
     57     -17.3840      2.00000
     58     -17.3614      2.00000
     59     -17.3309      2.00000
     60     -17.3175      2.00000
     61     -17.3091      2.00000
     62     -17.2783      2.00000
     63     -17.2693      2.00000
     64     -17.2553      2.00000
     65     -17.2349      2.00000
     66     -17.2251      2.00000
     67     -17.2091      2.00000
     68     -17.2046      2.00000
     69     -17.1795      2.00000
     70     -17.1638      2.00000
     71     -17.1567      2.00000
     72     -17.1497      2.00000
     73     -17.1411      2.00000
     74     -17.1330      2.00000
     75     -17.1194      2.00000
     76     -17.1142      2.00000
     77     -17.1063      2.00000
     78     -17.0788      2.00000
     79     -17.0679      2.00000
     80     -17.0586      2.00000
     81     -17.0563      2.00000
     82     -17.0329      2.00000
     83     -17.0290      2.00000
     84     -17.0172      2.00000
     85     -17.0039      2.00000
     86     -16.9900      2.00000
     87     -16.9840      2.00000
     88     -16.9798      2.00000
     89     -16.9706      2.00000
     90     -16.9628      2.00000
     91     -16.9520      2.00000
     92     -16.9432      2.00000
     93     -16.9371      2.00000
     94     -16.9288      2.00000
     95     -16.9173      2.00000
     96     -16.9018      2.00000
     97     -16.8907      2.00000
     98     -16.8804      2.00000
     99     -16.8597      2.00000
    100     -16.8469      2.00000
    101     -16.8437      2.00000
    102     -16.8382      2.00000
    103     -16.8367      2.00000
    104     -16.8241      2.00000
    105     -16.8205      2.00000
    106     -16.8099      2.00000
    107     -16.8004      2.00000
    108     -16.7748      2.00000
    109     -16.7694      2.00000
    110     -16.7658      2.00000
    111     -16.7513      2.00000
    112     -16.7418      2.00000
    113     -16.7337      2.00000
    114     -16.7252      2.00000
    115     -16.7181      2.00000
    116     -16.7145      2.00000
    117     -16.7051      2.00000
    118     -16.6825      2.00000
    119     -16.6664      2.00000
    120     -16.6554      2.00000
    121     -16.6312      2.00000
    122     -16.6281      2.00000
    123     -16.6107      2.00000
    124     -16.6061      2.00000
    125     -16.6014      2.00000
    126     -16.5877      2.00000
    127     -16.5850      2.00000
    128     -16.5731      2.00000
    129     -16.5597      2.00000
    130     -16.5510      2.00000
    131     -16.5386      2.00000
    132     -16.5142      2.00000
    133     -16.4873      2.00000
    134     -16.4740      2.00000
    135     -16.4445      2.00000
    136     -16.4160      2.00000
    137     -16.3974      2.00000
    138     -16.3786      2.00000
    139     -16.3601      2.00000
    140     -15.7450      2.00000
    141     -15.6926      2.00000
    142     -15.6747      2.00000
    143     -15.6010      2.00000
    144     -15.5510      2.00000
    145     -15.5135      2.00000
    146     -15.4942      2.00000
    147     -15.4773      2.00000
    148     -15.4382      2.00000
    149     -15.4169      2.00000
    150     -15.4091      2.00000
    151     -15.3896      2.00000
    152     -15.3772      2.00000
    153     -15.3569      2.00000
    154     -15.3381      2.00000
    155     -15.3245      2.00000
    156     -15.3130      2.00000
    157     -15.2884      2.00000
    158     -15.2736      2.00000
    159     -15.2600      2.00000
    160     -15.2363      2.00000
    161     -15.2207      2.00000
    162     -15.2147      2.00000
    163     -15.2003      2.00000
    164     -15.1893      2.00000
    165     -15.1795      2.00000
    166     -15.1556      2.00000
    167     -15.1518      2.00000
    168     -15.1448      2.00000
    169     -15.1285      2.00000
    170     -15.1210      2.00000
    171     -15.0970      2.00000
    172     -15.0813      2.00000
    173     -15.0708      2.00000
    174     -15.0638      2.00000
    175     -15.0597      2.00000
    176     -15.0515      2.00000
    177     -15.0257      2.00000
    178     -15.0137      2.00000
    179     -15.0072      2.00000
    180     -14.9800      2.00000
    181     -14.9647      2.00000
    182     -14.9561      2.00000
    183     -14.9405      2.00000
    184     -14.9270      2.00000
    185     -14.9010      2.00000
    186     -14.8979      2.00000
    187     -14.8774      2.00000
    188     -14.8654      2.00000
    189     -14.8432      2.00000
    190     -14.8386      2.00000
    191     -14.8046      2.00000
    192     -14.7851      2.00000
    193     -14.7689      2.00000
    194     -14.7474      2.00000
    195     -14.6426      2.00000
    196     -14.6305      2.00000
    197     -14.5258      2.00000
    198     -14.4750      2.00000
    199      -6.2070      2.00000
    200      -5.3768      2.00000
    201      -5.2782      2.00000
    202      -5.1922      2.00000
    203      -5.1263      2.00000
    204      -5.0490      2.00000
    205      -5.0288      2.00000
    206      -4.9986      2.00000
    207      -4.9504      2.00000
    208      -4.9152      2.00000
    209      -4.9066      2.00000
    210      -4.8241      2.00000
    211      -4.8024      2.00000
    212      -4.7796      2.00000
    213      -4.7147      2.00000
    214      -4.6853      2.00000
    215      -4.6670      2.00000
    216      -4.6147      2.00000
    217      -4.5473      2.00000
    218      -3.5745      2.00000
    219      -3.4353      2.00000
    220      -3.3361      2.00000
    221      -3.2531      2.00000
    222      -3.1595      2.00000
    223      -3.1481      2.00000
    224      -3.1208      2.00000
    225      -3.1055      2.00000
    226      -3.0736      2.00000
    227      -3.0301      2.00000
    228      -3.0036      2.00000
    229      -2.9777      2.00000
    230      -2.9750      2.00000
    231      -2.9501      2.00000
    232      -2.9220      2.00000
    233      -2.9077      2.00000
    234      -2.8725      2.00000
    235      -2.8443      2.00000
    236      -2.8287      2.00000
    237      -2.8131      2.00000
    238      -2.7982      2.00000
    239      -2.7667      2.00000
    240      -2.7602      2.00000
    241      -2.7503      2.00000
    242      -2.7409      2.00000
    243      -2.7180      2.00000
    244      -2.7046      2.00000
    245      -2.6826      2.00000
    246      -2.6698      2.00000
    247      -2.6482      2.00000
    248      -2.6219      2.00000
    249      -2.6097      2.00000
    250      -2.6029      2.00000
    251      -2.5841      2.00000
    252      -2.5603      2.00000
    253      -2.5431      2.00000
    254      -2.5310      2.00000
    255      -2.5186      2.00000
    256      -2.5147      2.00000
    257      -2.4951      2.00000
    258      -2.4497      2.00000
    259      -2.4334      2.00000
    260      -2.4011      2.00000
    261      -2.3893      2.00000
    262      -2.3831      2.00000
    263      -2.3658      2.00000
    264      -2.3324      2.00000
    265      -2.3149      2.00000
    266      -2.2885      2.00000
    267      -2.2652      2.00000
    268      -2.2426      2.00000
    269      -2.2276      2.00000
    270      -2.2216      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1261      2.00000
    274      -2.0989      2.00000
    275      -2.0661      2.00000
    276      -1.9477      2.00000
    277      -1.6345      2.00000
    278      -1.3149      2.00000
    279      -1.1964      2.00000
    280      -1.0783      2.00000
    281      -1.0701      2.00000
    282      -1.0140      2.00000
    283      -0.9723      2.00000
    284      -0.9469      2.00000
    285      -0.9179      2.00000
    286      -0.8675      2.00000
    287      -0.8254      2.00000
    288      -0.8105      2.00000
    289      -0.8092      2.00000
    290      -0.7737      2.00000
    291      -0.7692      2.00000
    292      -0.7421      2.00000
    293      -0.7170      2.00000
    294      -0.7118      2.00000
    295      -0.6754      2.00000
    296      -0.6647      2.00000
    297      -0.6582      2.00000
    298      -0.6321      2.00000
    299      -0.6156      2.00000
    300      -0.6029      2.00000
    301      -0.5902      2.00000
    302      -0.5736      2.00000
    303      -0.5535      2.00000
    304      -0.5291      2.00000
    305      -0.5133      2.00000
    306      -0.4887      2.00000
    307      -0.4826      2.00000
    308      -0.4538      2.00000
    309      -0.4457      2.00000
    310      -0.4235      2.00000
    311      -0.3950      2.00000
    312      -0.3943      2.00000
    313      -0.3688      2.00000
    314      -0.3658      2.00000
    315      -0.3553      2.00000
    316      -0.3286      2.00000
    317      -0.3202      2.00000
    318      -0.3142      2.00000
    319      -0.3044      2.00000
    320      -0.2948      2.00000
    321      -0.2628      2.00000
    322      -0.2432      2.00000
    323      -0.2362      2.00000
    324      -0.2273      2.00000
    325      -0.2178      2.00000
    326      -0.2053      2.00000
    327      -0.1796      2.00000
    328      -0.1591      2.00000
    329      -0.1527      2.00000
    330      -0.1331      2.00000
    331      -0.1267      2.00000
    332      -0.1074      2.00000
    333      -0.0752      2.00000
    334      -0.0613      2.00000
    335      -0.0516      2.00000
    336      -0.0166      2.00000
    337       0.0027      2.00000
    338       0.0106      2.00000
    339       0.0334      2.00000
    340       0.0412      2.00000
    341       0.0532      2.00000
    342       0.0805      2.00000
    343       0.0919      2.00000
    344       0.1126      2.00000
    345       0.1515      2.00000
    346       0.1572      2.00000
    347       0.1954      2.00000
    348       0.2060      2.00000
    349       0.2170      2.00000
    350       0.2311      2.00000
    351       0.2475      2.00000
    352       0.2764      2.00000
    353       0.2920      2.00000
    354       0.3221      2.00000
    355       0.3276      2.00000
    356       0.3700      2.00000
    357       0.4048      2.00000
    358       0.4134      2.00000
    359       0.4464      2.00000
    360       0.4610      2.00000
    361       0.4762      2.00000
    362       0.5143      2.00000
    363       0.5355      2.00000
    364       0.5706      2.00000
    365       0.6218      2.00000
    366       0.6712      2.00000
    367       0.6903      2.00000
    368       0.7060      2.00000
    369       0.7116      2.00000
    370       0.7406      2.00000
    371       0.8228      2.00000
    372       0.8943      2.00000
    373       0.9173      2.00000
    374       0.9531      2.00000
    375       0.9809      2.00000
    376       0.9851      2.00000
    377       1.0444      2.00000
    378       1.0656      2.00000
    379       1.0676      2.00000
    380       1.0871      2.00000
    381       1.1106      2.00000
    382       1.1210      2.00000
    383       1.1332      2.00000
    384       1.1677      2.00000
    385       1.1954      2.00000
    386       1.2107      2.00000
    387       1.2177      2.00000
    388       1.2366      2.00000
    389       1.2470      2.00000
    390       1.2619      2.00000
    391       1.2699      2.00000
    392       1.2811      2.00000
    393       1.2951      2.00000
    394       1.3163      2.00000
    395       1.3207      2.00000
    396       1.3273      2.00000
    397       1.3480      2.00000
    398       1.3682      2.00000
    399       1.3923      2.00000
    400       1.4023      2.00000
    401       1.4070      2.00000
    402       1.4231      2.00000
    403       1.4414      2.00000
    404       1.4519      2.00000
    405       1.4595      2.00000
    406       1.4598      2.00000
    407       1.4843      2.00000
    408       1.4986      2.00000
    409       1.5072      2.00000
    410       1.5145      2.00000
    411       1.5563      2.00000
    412       1.5595      2.00000
    413       1.5822      2.00000
    414       1.5853      2.00000
    415       1.6001      2.00000
    416       1.6145      2.00000
    417       1.6242      2.00000
    418       1.6449      2.00000
    419       1.6767      2.00000
    420       1.7077      2.00000
    421       1.7219      2.00000
    422       1.7416      2.00000
    423       1.7468      2.00000
    424       1.7602      2.00000
    425       1.7677      2.00000
    426       1.7979      2.00000
    427       1.8282      2.00000
    428       1.8817      2.00000
    429       1.9219      2.00000
    430       1.9332      2.00000
    431       1.9936      2.00000
    432       2.0286      2.00000
    433       7.6107      0.00000
    434       7.9571      0.00000
    435       8.0497      0.00000
    436       8.1069      0.00000
    437       8.1902      0.00000
    438       8.2168      0.00000
    439       8.2917      0.00000
    440       8.3915      0.00000
    441       8.4090      0.00000
    442       8.4512      0.00000
    443       8.4767      0.00000
    444       8.5108      0.00000
    445       8.5451      0.00000
    446       8.6001      0.00000
    447       8.6064      0.00000
    448       8.6454      0.00000
    449       8.6527      0.00000
    450       8.6725      0.00000
    451       8.7005      0.00000
    452       8.7509      0.00000
    453       8.7709      0.00000
    454       8.8015      0.00000
    455       8.8067      0.00000
    456       8.8200      0.00000
    457       8.8475      0.00000
    458       8.8663      0.00000
    459       8.8881      0.00000
    460       8.9156      0.00000
    461       8.9212      0.00000
    462       8.9687      0.00000
    463       8.9875      0.00000
    464       8.9996      0.00000
    465       9.0179      0.00000
    466       9.0538      0.00000
    467       9.0790      0.00000
    468       9.0882      0.00000
    469       9.1095      0.00000
    470       9.1221      0.00000
    471       9.1500      0.00000
    472       9.1517      0.00000
    473       9.1611      0.00000
    474       9.1722      0.00000
    475       9.2027      0.00000
    476       9.2124      0.00000
    477       9.2422      0.00000
    478       9.2523      0.00000
    479       9.2616      0.00000
    480       9.2801      0.00000
    481       9.2890      0.00000
    482       9.2915      0.00000
    483       9.3059      0.00000
    484       9.3278      0.00000
    485       9.3456      0.00000
    486       9.3586      0.00000
    487       9.3639      0.00000
    488       9.3818      0.00000
    489       9.3919      0.00000
    490       9.4089      0.00000
    491       9.4300      0.00000
    492       9.4384      0.00000
    493       9.4479      0.00000
    494       9.4662      0.00000
    495       9.4978      0.00000
    496       9.5023      0.00000
    497       9.5198      0.00000
    498       9.5380      0.00000
    499       9.5420      0.00000
    500       9.5665      0.00000
    501       9.5761      0.00000
    502       9.5842      0.00000
    503       9.5942      0.00000
    504       9.5970      0.00000
    505       9.6172      0.00000
    506       9.6317      0.00000
    507       9.6476      0.00000
    508       9.6592      0.00000
    509       9.6707      0.00000
    510       9.6768      0.00000
    511       9.6908      0.00000
    512       9.7032      0.00000
    513       9.7104      0.00000
    514       9.7352      0.00000
    515       9.7513      0.00000
    516       9.7603      0.00000
    517       9.7925      0.00000
    518       9.8092      0.00000
    519       9.8203      0.00000
    520       9.8320      0.00000
    521       9.8511      0.00000
    522       9.8693      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3700      2.00000
      2     -36.2208      2.00000
      3     -36.1968      2.00000
      4     -36.1604      2.00000
      5     -36.1467      2.00000
      6     -36.0857      2.00000
      7     -36.0554      2.00000
      8     -36.0309      2.00000
      9     -35.9753      2.00000
     10     -35.9532      2.00000
     11     -35.9184      2.00000
     12     -35.8767      2.00000
     13     -35.8532      2.00000
     14     -35.8437      2.00000
     15     -35.8211      2.00000
     16     -35.8127      2.00000
     17     -35.7593      2.00000
     18     -35.7359      2.00000
     19     -35.6862      2.00000
     20     -35.6603      2.00000
     21     -35.6496      2.00000
     22     -35.5894      2.00000
     23     -35.5772      2.00000
     24     -35.5753      2.00000
     25     -35.5040      2.00000
     26     -35.5008      2.00000
     27     -35.4926      2.00000
     28     -35.4719      2.00000
     29     -35.4458      2.00000
     30     -35.4429      2.00000
     31     -18.6548      2.00000
     32     -18.5433      2.00000
     33     -18.5342      2.00000
     34     -18.4240      2.00000
     35     -18.3776      2.00000
     36     -18.3202      2.00000
     37     -18.2564      2.00000
     38     -18.2516      2.00000
     39     -18.1984      2.00000
     40     -18.1660      2.00000
     41     -18.1000      2.00000
     42     -18.0845      2.00000
     43     -18.0690      2.00000
     44     -18.0550      2.00000
     45     -18.0283      2.00000
     46     -18.0034      2.00000
     47     -17.9762      2.00000
     48     -17.9272      2.00000
     49     -17.8652      2.00000
     50     -17.6064      2.00000
     51     -17.5758      2.00000
     52     -17.5181      2.00000
     53     -17.4996      2.00000
     54     -17.4447      2.00000
     55     -17.4241      2.00000
     56     -17.4132      2.00000
     57     -17.4080      2.00000
     58     -17.3611      2.00000
     59     -17.3571      2.00000
     60     -17.3275      2.00000
     61     -17.3172      2.00000
     62     -17.2944      2.00000
     63     -17.2639      2.00000
     64     -17.2522      2.00000
     65     -17.2360      2.00000
     66     -17.2203      2.00000
     67     -17.2120      2.00000
     68     -17.2060      2.00000
     69     -17.1980      2.00000
     70     -17.1630      2.00000
     71     -17.1494      2.00000
     72     -17.1421      2.00000
     73     -17.1358      2.00000
     74     -17.1211      2.00000
     75     -17.1184      2.00000
     76     -17.1092      2.00000
     77     -17.0950      2.00000
     78     -17.0888      2.00000
     79     -17.0754      2.00000
     80     -17.0670      2.00000
     81     -17.0438      2.00000
     82     -17.0389      2.00000
     83     -17.0308      2.00000
     84     -17.0184      2.00000
     85     -17.0050      2.00000
     86     -17.0002      2.00000
     87     -16.9911      2.00000
     88     -16.9802      2.00000
     89     -16.9678      2.00000
     90     -16.9638      2.00000
     91     -16.9479      2.00000
     92     -16.9461      2.00000
     93     -16.9339      2.00000
     94     -16.9254      2.00000
     95     -16.9128      2.00000
     96     -16.8953      2.00000
     97     -16.8913      2.00000
     98     -16.8848      2.00000
     99     -16.8732      2.00000
    100     -16.8531      2.00000
    101     -16.8421      2.00000
    102     -16.8414      2.00000
    103     -16.8362      2.00000
    104     -16.8263      2.00000
    105     -16.8160      2.00000
    106     -16.8102      2.00000
    107     -16.7971      2.00000
    108     -16.7727      2.00000
    109     -16.7665      2.00000
    110     -16.7533      2.00000
    111     -16.7484      2.00000
    112     -16.7427      2.00000
    113     -16.7324      2.00000
    114     -16.7206      2.00000
    115     -16.7144      2.00000
    116     -16.7092      2.00000
    117     -16.7036      2.00000
    118     -16.6937      2.00000
    119     -16.6762      2.00000
    120     -16.6522      2.00000
    121     -16.6389      2.00000
    122     -16.6273      2.00000
    123     -16.6158      2.00000
    124     -16.6048      2.00000
    125     -16.5957      2.00000
    126     -16.5914      2.00000
    127     -16.5848      2.00000
    128     -16.5678      2.00000
    129     -16.5550      2.00000
    130     -16.5527      2.00000
    131     -16.5366      2.00000
    132     -16.5134      2.00000
    133     -16.4925      2.00000
    134     -16.4701      2.00000
    135     -16.4428      2.00000
    136     -16.4103      2.00000
    137     -16.3993      2.00000
    138     -16.3848      2.00000
    139     -16.3554      2.00000
    140     -15.7283      2.00000
    141     -15.6816      2.00000
    142     -15.6684      2.00000
    143     -15.6131      2.00000
    144     -15.5550      2.00000
    145     -15.5066      2.00000
    146     -15.4919      2.00000
    147     -15.4892      2.00000
    148     -15.4474      2.00000
    149     -15.4323      2.00000
    150     -15.4273      2.00000
    151     -15.3862      2.00000
    152     -15.3603      2.00000
    153     -15.3587      2.00000
    154     -15.3442      2.00000
    155     -15.3341      2.00000
    156     -15.3134      2.00000
    157     -15.2848      2.00000
    158     -15.2771      2.00000
    159     -15.2620      2.00000
    160     -15.2284      2.00000
    161     -15.2141      2.00000
    162     -15.2117      2.00000
    163     -15.1939      2.00000
    164     -15.1873      2.00000
    165     -15.1843      2.00000
    166     -15.1614      2.00000
    167     -15.1532      2.00000
    168     -15.1436      2.00000
    169     -15.1227      2.00000
    170     -15.1163      2.00000
    171     -15.1061      2.00000
    172     -15.0847      2.00000
    173     -15.0659      2.00000
    174     -15.0635      2.00000
    175     -15.0571      2.00000
    176     -15.0556      2.00000
    177     -15.0167      2.00000
    178     -15.0148      2.00000
    179     -15.0068      2.00000
    180     -14.9769      2.00000
    181     -14.9662      2.00000
    182     -14.9531      2.00000
    183     -14.9431      2.00000
    184     -14.9217      2.00000
    185     -14.9032      2.00000
    186     -14.9020      2.00000
    187     -14.8801      2.00000
    188     -14.8611      2.00000
    189     -14.8473      2.00000
    190     -14.8402      2.00000
    191     -14.8032      2.00000
    192     -14.7818      2.00000
    193     -14.7723      2.00000
    194     -14.7454      2.00000
    195     -14.6429      2.00000
    196     -14.6310      2.00000
    197     -14.5260      2.00000
    198     -14.4750      2.00000
    199      -6.2044      2.00000
    200      -5.3670      2.00000
    201      -5.2767      2.00000
    202      -5.2130      2.00000
    203      -5.1301      2.00000
    204      -5.0461      2.00000
    205      -5.0189      2.00000
    206      -4.9966      2.00000
    207      -4.9463      2.00000
    208      -4.9201      2.00000
    209      -4.9095      2.00000
    210      -4.8179      2.00000
    211      -4.8024      2.00000
    212      -4.7794      2.00000
    213      -4.7086      2.00000
    214      -4.6877      2.00000
    215      -4.6690      2.00000
    216      -4.6176      2.00000
    217      -4.5488      2.00000
    218      -3.5595      2.00000
    219      -3.4022      2.00000
    220      -3.2910      2.00000
    221      -3.2610      2.00000
    222      -3.1851      2.00000
    223      -3.1511      2.00000
    224      -3.1363      2.00000
    225      -3.1132      2.00000
    226      -3.0736      2.00000
    227      -3.0372      2.00000
    228      -3.0108      2.00000
    229      -2.9774      2.00000
    230      -2.9680      2.00000
    231      -2.9648      2.00000
    232      -2.9569      2.00000
    233      -2.9180      2.00000
    234      -2.8860      2.00000
    235      -2.8786      2.00000
    236      -2.8311      2.00000
    237      -2.8070      2.00000
    238      -2.7943      2.00000
    239      -2.7684      2.00000
    240      -2.7577      2.00000
    241      -2.7413      2.00000
    242      -2.7228      2.00000
    243      -2.7151      2.00000
    244      -2.7056      2.00000
    245      -2.6884      2.00000
    246      -2.6835      2.00000
    247      -2.6614      2.00000
    248      -2.6401      2.00000
    249      -2.6277      2.00000
    250      -2.5987      2.00000
    251      -2.5824      2.00000
    252      -2.5518      2.00000
    253      -2.5373      2.00000
    254      -2.5308      2.00000
    255      -2.5067      2.00000
    256      -2.4964      2.00000
    257      -2.4856      2.00000
    258      -2.4521      2.00000
    259      -2.4187      2.00000
    260      -2.4026      2.00000
    261      -2.3876      2.00000
    262      -2.3714      2.00000
    263      -2.3677      2.00000
    264      -2.3338      2.00000
    265      -2.2951      2.00000
    266      -2.2855      2.00000
    267      -2.2801      2.00000
    268      -2.2357      2.00000
    269      -2.2259      2.00000
    270      -2.2169      2.00000
    271      -2.1743      2.00000
    272      -2.1460      2.00000
    273      -2.1237      2.00000
    274      -2.1011      2.00000
    275      -2.0664      2.00000
    276      -1.9480      2.00000
    277      -1.6345      2.00000
    278      -1.2457      2.00000
    279      -1.1906      2.00000
    280      -1.1078      2.00000
    281      -1.0836      2.00000
    282      -1.0223      2.00000
    283      -0.9635      2.00000
    284      -0.9459      2.00000
    285      -0.9251      2.00000
    286      -0.8672      2.00000
    287      -0.8474      2.00000
    288      -0.8154      2.00000
    289      -0.8105      2.00000
    290      -0.7870      2.00000
    291      -0.7642      2.00000
    292      -0.7357      2.00000
    293      -0.7225      2.00000
    294      -0.7092      2.00000
    295      -0.6931      2.00000
    296      -0.6817      2.00000
    297      -0.6454      2.00000
    298      -0.6206      2.00000
    299      -0.6182      2.00000
    300      -0.6047      2.00000
    301      -0.5761      2.00000
    302      -0.5676      2.00000
    303      -0.5555      2.00000
    304      -0.5299      2.00000
    305      -0.5256      2.00000
    306      -0.4882      2.00000
    307      -0.4698      2.00000
    308      -0.4648      2.00000
    309      -0.4572      2.00000
    310      -0.4298      2.00000
    311      -0.4096      2.00000
    312      -0.4020      2.00000
    313      -0.3678      2.00000
    314      -0.3635      2.00000
    315      -0.3505      2.00000
    316      -0.3335      2.00000
    317      -0.3221      2.00000
    318      -0.3139      2.00000
    319      -0.2974      2.00000
    320      -0.2786      2.00000
    321      -0.2756      2.00000
    322      -0.2440      2.00000
    323      -0.2406      2.00000
    324      -0.2378      2.00000
    325      -0.2173      2.00000
    326      -0.2056      2.00000
    327      -0.1729      2.00000
    328      -0.1556      2.00000
    329      -0.1375      2.00000
    330      -0.1365      2.00000
    331      -0.1314      2.00000
    332      -0.1173      2.00000
    333      -0.0734      2.00000
    334      -0.0595      2.00000
    335      -0.0360      2.00000
    336      -0.0207      2.00000
    337      -0.0039      2.00000
    338       0.0010      2.00000
    339       0.0270      2.00000
    340       0.0418      2.00000
    341       0.0606      2.00000
    342       0.0755      2.00000
    343       0.0875      2.00000
    344       0.1277      2.00000
    345       0.1574      2.00000
    346       0.1758      2.00000
    347       0.1778      2.00000
    348       0.2062      2.00000
    349       0.2229      2.00000
    350       0.2383      2.00000
    351       0.2541      2.00000
    352       0.2724      2.00000
    353       0.3022      2.00000
    354       0.3212      2.00000
    355       0.3305      2.00000
    356       0.3661      2.00000
    357       0.3920      2.00000
    358       0.4159      2.00000
    359       0.4394      2.00000
    360       0.4625      2.00000
    361       0.4834      2.00000
    362       0.5079      2.00000
    363       0.5322      2.00000
    364       0.5666      2.00000
    365       0.6245      2.00000
    366       0.6749      2.00000
    367       0.6855      2.00000
    368       0.7064      2.00000
    369       0.7087      2.00000
    370       0.7698      2.00000
    371       0.8247      2.00000
    372       0.8739      2.00000
    373       0.9243      2.00000
    374       0.9635      2.00000
    375       0.9896      2.00000
    376       1.0119      2.00000
    377       1.0407      2.00000
    378       1.0575      2.00000
    379       1.0780      2.00000
    380       1.0857      2.00000
    381       1.1153      2.00000
    382       1.1196      2.00000
    383       1.1372      2.00000
    384       1.1627      2.00000
    385       1.1864      2.00000
    386       1.1981      2.00000
    387       1.2153      2.00000
    388       1.2340      2.00000
    389       1.2564      2.00000
    390       1.2628      2.00000
    391       1.2740      2.00000
    392       1.2851      2.00000
    393       1.2918      2.00000
    394       1.3152      2.00000
    395       1.3277      2.00000
    396       1.3386      2.00000
    397       1.3572      2.00000
    398       1.3739      2.00000
    399       1.3972      2.00000
    400       1.4003      2.00000
    401       1.4086      2.00000
    402       1.4193      2.00000
    403       1.4306      2.00000
    404       1.4429      2.00000
    405       1.4629      2.00000
    406       1.4732      2.00000
    407       1.4779      2.00000
    408       1.4865      2.00000
    409       1.4956      2.00000
    410       1.5038      2.00000
    411       1.5449      2.00000
    412       1.5552      2.00000
    413       1.5732      2.00000
    414       1.5844      2.00000
    415       1.5981      2.00000
    416       1.6166      2.00000
    417       1.6271      2.00000
    418       1.6691      2.00000
    419       1.6779      2.00000
    420       1.7127      2.00000
    421       1.7269      2.00000
    422       1.7317      2.00000
    423       1.7440      2.00000
    424       1.7577      2.00000
    425       1.7735      2.00000
    426       1.7992      2.00000
    427       1.8283      2.00000
    428       1.8834      2.00000
    429       1.9164      2.00000
    430       1.9356      2.00000
    431       1.9960      2.00000
    432       2.0291      2.00000
    433       7.6351      0.00000
    434       7.9536      0.00000
    435       8.0703      0.00000
    436       8.1181      0.00000
    437       8.1554      0.00000
    438       8.1937      0.00000
    439       8.3080      0.00000
    440       8.3932      0.00000
    441       8.4023      0.00000
    442       8.4371      0.00000
    443       8.4663      0.00000
    444       8.4879      0.00000
    445       8.5235      0.00000
    446       8.5726      0.00000
    447       8.6107      0.00000
    448       8.6157      0.00000
    449       8.6477      0.00000
    450       8.7066      0.00000
    451       8.7376      0.00000
    452       8.7716      0.00000
    453       8.7883      0.00000
    454       8.7991      0.00000
    455       8.8150      0.00000
    456       8.8306      0.00000
    457       8.8536      0.00000
    458       8.9017      0.00000
    459       8.9161      0.00000
    460       8.9175      0.00000
    461       8.9470      0.00000
    462       8.9540      0.00000
    463       8.9748      0.00000
    464       8.9905      0.00000
    465       9.0290      0.00000
    466       9.0446      0.00000
    467       9.0700      0.00000
    468       9.0792      0.00000
    469       9.1035      0.00000
    470       9.1178      0.00000
    471       9.1255      0.00000
    472       9.1401      0.00000
    473       9.1611      0.00000
    474       9.1810      0.00000
    475       9.1944      0.00000
    476       9.2048      0.00000
    477       9.2409      0.00000
    478       9.2432      0.00000
    479       9.2566      0.00000
    480       9.2825      0.00000
    481       9.2858      0.00000
    482       9.2978      0.00000
    483       9.3149      0.00000
    484       9.3296      0.00000
    485       9.3394      0.00000
    486       9.3467      0.00000
    487       9.3598      0.00000
    488       9.3767      0.00000
    489       9.3838      0.00000
    490       9.4065      0.00000
    491       9.4267      0.00000
    492       9.4518      0.00000
    493       9.4594      0.00000
    494       9.4687      0.00000
    495       9.4851      0.00000
    496       9.5018      0.00000
    497       9.5152      0.00000
    498       9.5277      0.00000
    499       9.5443      0.00000
    500       9.5509      0.00000
    501       9.5716      0.00000
    502       9.5810      0.00000
    503       9.5859      0.00000
    504       9.5961      0.00000
    505       9.6142      0.00000
    506       9.6228      0.00000
    507       9.6409      0.00000
    508       9.6531      0.00000
    509       9.6550      0.00000
    510       9.6717      0.00000
    511       9.6843      0.00000
    512       9.6930      0.00000
    513       9.7136      0.00000
    514       9.7338      0.00000
    515       9.7553      0.00000
    516       9.7746      0.00000
    517       9.7913      0.00000
    518       9.7961      0.00000
    519       9.8023      0.00000
    520       9.8387      0.00000
    521       9.8530      0.00000
    522       9.8567      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3700      2.00000
      2     -36.2208      2.00000
      3     -36.1968      2.00000
      4     -36.1604      2.00000
      5     -36.1467      2.00000
      6     -36.0857      2.00000
      7     -36.0554      2.00000
      8     -36.0309      2.00000
      9     -35.9753      2.00000
     10     -35.9532      2.00000
     11     -35.9184      2.00000
     12     -35.8767      2.00000
     13     -35.8532      2.00000
     14     -35.8438      2.00000
     15     -35.8211      2.00000
     16     -35.8127      2.00000
     17     -35.7593      2.00000
     18     -35.7359      2.00000
     19     -35.6862      2.00000
     20     -35.6603      2.00000
     21     -35.6496      2.00000
     22     -35.5894      2.00000
     23     -35.5772      2.00000
     24     -35.5753      2.00000
     25     -35.5040      2.00000
     26     -35.5008      2.00000
     27     -35.4926      2.00000
     28     -35.4719      2.00000
     29     -35.4458      2.00000
     30     -35.4429      2.00000
     31     -18.6418      2.00000
     32     -18.5476      2.00000
     33     -18.5323      2.00000
     34     -18.4394      2.00000
     35     -18.3471      2.00000
     36     -18.3212      2.00000
     37     -18.2690      2.00000
     38     -18.2404      2.00000
     39     -18.2023      2.00000
     40     -18.1681      2.00000
     41     -18.1237      2.00000
     42     -18.0845      2.00000
     43     -18.0816      2.00000
     44     -18.0597      2.00000
     45     -18.0292      2.00000
     46     -18.0014      2.00000
     47     -17.9808      2.00000
     48     -17.9270      2.00000
     49     -17.8630      2.00000
     50     -17.6238      2.00000
     51     -17.5414      2.00000
     52     -17.5065      2.00000
     53     -17.4944      2.00000
     54     -17.4853      2.00000
     55     -17.4516      2.00000
     56     -17.3907      2.00000
     57     -17.3712      2.00000
     58     -17.3449      2.00000
     59     -17.3322      2.00000
     60     -17.3219      2.00000
     61     -17.3027      2.00000
     62     -17.2934      2.00000
     63     -17.2786      2.00000
     64     -17.2696      2.00000
     65     -17.2442      2.00000
     66     -17.2339      2.00000
     67     -17.2117      2.00000
     68     -17.2071      2.00000
     69     -17.1931      2.00000
     70     -17.1715      2.00000
     71     -17.1622      2.00000
     72     -17.1433      2.00000
     73     -17.1334      2.00000
     74     -17.1251      2.00000
     75     -17.1113      2.00000
     76     -17.1096      2.00000
     77     -17.0969      2.00000
     78     -17.0756      2.00000
     79     -17.0736      2.00000
     80     -17.0599      2.00000
     81     -17.0524      2.00000
     82     -17.0387      2.00000
     83     -17.0359      2.00000
     84     -17.0183      2.00000
     85     -17.0093      2.00000
     86     -16.9919      2.00000
     87     -16.9848      2.00000
     88     -16.9768      2.00000
     89     -16.9679      2.00000
     90     -16.9621      2.00000
     91     -16.9588      2.00000
     92     -16.9442      2.00000
     93     -16.9402      2.00000
     94     -16.9236      2.00000
     95     -16.9077      2.00000
     96     -16.8990      2.00000
     97     -16.8873      2.00000
     98     -16.8834      2.00000
     99     -16.8714      2.00000
    100     -16.8621      2.00000
    101     -16.8497      2.00000
    102     -16.8434      2.00000
    103     -16.8320      2.00000
    104     -16.8255      2.00000
    105     -16.8197      2.00000
    106     -16.8136      2.00000
    107     -16.7876      2.00000
    108     -16.7740      2.00000
    109     -16.7650      2.00000
    110     -16.7567      2.00000
    111     -16.7453      2.00000
    112     -16.7432      2.00000
    113     -16.7295      2.00000
    114     -16.7215      2.00000
    115     -16.7161      2.00000
    116     -16.7134      2.00000
    117     -16.7079      2.00000
    118     -16.6885      2.00000
    119     -16.6698      2.00000
    120     -16.6412      2.00000
    121     -16.6394      2.00000
    122     -16.6305      2.00000
    123     -16.6170      2.00000
    124     -16.6075      2.00000
    125     -16.5987      2.00000
    126     -16.5875      2.00000
    127     -16.5857      2.00000
    128     -16.5747      2.00000
    129     -16.5530      2.00000
    130     -16.5489      2.00000
    131     -16.5399      2.00000
    132     -16.5164      2.00000
    133     -16.4867      2.00000
    134     -16.4684      2.00000
    135     -16.4483      2.00000
    136     -16.4126      2.00000
    137     -16.3988      2.00000
    138     -16.3807      2.00000
    139     -16.3571      2.00000
    140     -15.7570      2.00000
    141     -15.6787      2.00000
    142     -15.6449      2.00000
    143     -15.6046      2.00000
    144     -15.5574      2.00000
    145     -15.5098      2.00000
    146     -15.4941      2.00000
    147     -15.4850      2.00000
    148     -15.4553      2.00000
    149     -15.4390      2.00000
    150     -15.4047      2.00000
    151     -15.3777      2.00000
    152     -15.3594      2.00000
    153     -15.3462      2.00000
    154     -15.3423      2.00000
    155     -15.3360      2.00000
    156     -15.3161      2.00000
    157     -15.2888      2.00000
    158     -15.2693      2.00000
    159     -15.2598      2.00000
    160     -15.2412      2.00000
    161     -15.2258      2.00000
    162     -15.2128      2.00000
    163     -15.1929      2.00000
    164     -15.1915      2.00000
    165     -15.1862      2.00000
    166     -15.1587      2.00000
    167     -15.1476      2.00000
    168     -15.1453      2.00000
    169     -15.1341      2.00000
    170     -15.1229      2.00000
    171     -15.0962      2.00000
    172     -15.0850      2.00000
    173     -15.0719      2.00000
    174     -15.0616      2.00000
    175     -15.0555      2.00000
    176     -15.0537      2.00000
    177     -15.0206      2.00000
    178     -15.0156      2.00000
    179     -15.0106      2.00000
    180     -14.9770      2.00000
    181     -14.9707      2.00000
    182     -14.9517      2.00000
    183     -14.9371      2.00000
    184     -14.9272      2.00000
    185     -14.9003      2.00000
    186     -14.8969      2.00000
    187     -14.8840      2.00000
    188     -14.8647      2.00000
    189     -14.8424      2.00000
    190     -14.8396      2.00000
    191     -14.8053      2.00000
    192     -14.7802      2.00000
    193     -14.7730      2.00000
    194     -14.7466      2.00000
    195     -14.6421      2.00000
    196     -14.6306      2.00000
    197     -14.5258      2.00000
    198     -14.4750      2.00000
    199      -6.1979      2.00000
    200      -5.3951      2.00000
    201      -5.2728      2.00000
    202      -5.1787      2.00000
    203      -5.1433      2.00000
    204      -5.0439      2.00000
    205      -5.0140      2.00000
    206      -5.0040      2.00000
    207      -4.9496      2.00000
    208      -4.9204      2.00000
    209      -4.9062      2.00000
    210      -4.8209      2.00000
    211      -4.7952      2.00000
    212      -4.7896      2.00000
    213      -4.7083      2.00000
    214      -4.6906      2.00000
    215      -4.6645      2.00000
    216      -4.6154      2.00000
    217      -4.5482      2.00000
    218      -3.5280      2.00000
    219      -3.3801      2.00000
    220      -3.2975      2.00000
    221      -3.2604      2.00000
    222      -3.1794      2.00000
    223      -3.1496      2.00000
    224      -3.1141      2.00000
    225      -3.0925      2.00000
    226      -3.0664      2.00000
    227      -3.0380      2.00000
    228      -3.0160      2.00000
    229      -3.0011      2.00000
    230      -2.9812      2.00000
    231      -2.9780      2.00000
    232      -2.9489      2.00000
    233      -2.9274      2.00000
    234      -2.8773      2.00000
    235      -2.8598      2.00000
    236      -2.8170      2.00000
    237      -2.8073      2.00000
    238      -2.7721      2.00000
    239      -2.7606      2.00000
    240      -2.7552      2.00000
    241      -2.7412      2.00000
    242      -2.7324      2.00000
    243      -2.7225      2.00000
    244      -2.6951      2.00000
    245      -2.6850      2.00000
    246      -2.6780      2.00000
    247      -2.6507      2.00000
    248      -2.6404      2.00000
    249      -2.6233      2.00000
    250      -2.5938      2.00000
    251      -2.5895      2.00000
    252      -2.5812      2.00000
    253      -2.5502      2.00000
    254      -2.5300      2.00000
    255      -2.5277      2.00000
    256      -2.5121      2.00000
    257      -2.4878      2.00000
    258      -2.4499      2.00000
    259      -2.4296      2.00000
    260      -2.4245      2.00000
    261      -2.4055      2.00000
    262      -2.3840      2.00000
    263      -2.3641      2.00000
    264      -2.3398      2.00000
    265      -2.3281      2.00000
    266      -2.2871      2.00000
    267      -2.2746      2.00000
    268      -2.2444      2.00000
    269      -2.2210      2.00000
    270      -2.2171      2.00000
    271      -2.1790      2.00000
    272      -2.1462      2.00000
    273      -2.1269      2.00000
    274      -2.0969      2.00000
    275      -2.0620      2.00000
    276      -1.9495      2.00000
    277      -1.6341      2.00000
    278      -1.3597      2.00000
    279      -1.2041      2.00000
    280      -1.0944      2.00000
    281      -1.0461      2.00000
    282      -1.0113      2.00000
    283      -0.9839      2.00000
    284      -0.9382      2.00000
    285      -0.9146      2.00000
    286      -0.8559      2.00000
    287      -0.8320      2.00000
    288      -0.8190      2.00000
    289      -0.7932      2.00000
    290      -0.7733      2.00000
    291      -0.7537      2.00000
    292      -0.7376      2.00000
    293      -0.7268      2.00000
    294      -0.7019      2.00000
    295      -0.6838      2.00000
    296      -0.6722      2.00000
    297      -0.6471      2.00000
    298      -0.6417      2.00000
    299      -0.6213      2.00000
    300      -0.6027      2.00000
    301      -0.6007      2.00000
    302      -0.5808      2.00000
    303      -0.5551      2.00000
    304      -0.5359      2.00000
    305      -0.5076      2.00000
    306      -0.4940      2.00000
    307      -0.4705      2.00000
    308      -0.4575      2.00000
    309      -0.4450      2.00000
    310      -0.4397      2.00000
    311      -0.4034      2.00000
    312      -0.3904      2.00000
    313      -0.3651      2.00000
    314      -0.3503      2.00000
    315      -0.3460      2.00000
    316      -0.3297      2.00000
    317      -0.3184      2.00000
    318      -0.3130      2.00000
    319      -0.2990      2.00000
    320      -0.2841      2.00000
    321      -0.2643      2.00000
    322      -0.2470      2.00000
    323      -0.2337      2.00000
    324      -0.2224      2.00000
    325      -0.2186      2.00000
    326      -0.1950      2.00000
    327      -0.1781      2.00000
    328      -0.1622      2.00000
    329      -0.1393      2.00000
    330      -0.1340      2.00000
    331      -0.1204      2.00000
    332      -0.1020      2.00000
    333      -0.0868      2.00000
    334      -0.0696      2.00000
    335      -0.0396      2.00000
    336      -0.0206      2.00000
    337      -0.0118      2.00000
    338       0.0023      2.00000
    339       0.0403      2.00000
    340       0.0528      2.00000
    341       0.0612      2.00000
    342       0.0908      2.00000
    343       0.0979      2.00000
    344       0.1213      2.00000
    345       0.1474      2.00000
    346       0.1807      2.00000
    347       0.1903      2.00000
    348       0.2024      2.00000
    349       0.2159      2.00000
    350       0.2386      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2985      2.00000
    354       0.3245      2.00000
    355       0.3304      2.00000
    356       0.3713      2.00000
    357       0.3910      2.00000
    358       0.4185      2.00000
    359       0.4364      2.00000
    360       0.4659      2.00000
    361       0.4832      2.00000
    362       0.5103      2.00000
    363       0.5319      2.00000
    364       0.5646      2.00000
    365       0.6231      2.00000
    366       0.6699      2.00000
    367       0.6920      2.00000
    368       0.7032      2.00000
    369       0.7164      2.00000
    370       0.7948      2.00000
    371       0.8489      2.00000
    372       0.8875      2.00000
    373       0.9209      2.00000
    374       0.9322      2.00000
    375       0.9683      2.00000
    376       1.0038      2.00000
    377       1.0507      2.00000
    378       1.0739      2.00000
    379       1.0887      2.00000
    380       1.0925      2.00000
    381       1.0958      2.00000
    382       1.1126      2.00000
    383       1.1204      2.00000
    384       1.1458      2.00000
    385       1.1897      2.00000
    386       1.1952      2.00000
    387       1.2176      2.00000
    388       1.2286      2.00000
    389       1.2388      2.00000
    390       1.2668      2.00000
    391       1.2734      2.00000
    392       1.2880      2.00000
    393       1.3063      2.00000
    394       1.3213      2.00000
    395       1.3272      2.00000
    396       1.3292      2.00000
    397       1.3445      2.00000
    398       1.3633      2.00000
    399       1.3862      2.00000
    400       1.3977      2.00000
    401       1.4057      2.00000
    402       1.4095      2.00000
    403       1.4353      2.00000
    404       1.4427      2.00000
    405       1.4669      2.00000
    406       1.4748      2.00000
    407       1.4826      2.00000
    408       1.4874      2.00000
    409       1.5076      2.00000
    410       1.5150      2.00000
    411       1.5574      2.00000
    412       1.5640      2.00000
    413       1.5751      2.00000
    414       1.5863      2.00000
    415       1.5962      2.00000
    416       1.6186      2.00000
    417       1.6288      2.00000
    418       1.6471      2.00000
    419       1.6789      2.00000
    420       1.7089      2.00000
    421       1.7161      2.00000
    422       1.7301      2.00000
    423       1.7480      2.00000
    424       1.7624      2.00000
    425       1.7733      2.00000
    426       1.7975      2.00000
    427       1.8238      2.00000
    428       1.8875      2.00000
    429       1.9197      2.00000
    430       1.9355      2.00000
    431       1.9959      2.00000
    432       2.0262      2.00000
    433       7.5748      0.00000
    434       7.9525      0.00000
    435       8.0351      0.00000
    436       8.1123      0.00000
    437       8.1471      0.00000
    438       8.1727      0.00000
    439       8.3367      0.00000
    440       8.3579      0.00000
    441       8.4070      0.00000
    442       8.4269      0.00000
    443       8.4938      0.00000
    444       8.5107      0.00000
    445       8.5334      0.00000
    446       8.5772      0.00000
    447       8.6364      0.00000
    448       8.6488      0.00000
    449       8.6617      0.00000
    450       8.6753      0.00000
    451       8.7396      0.00000
    452       8.7505      0.00000
    453       8.7651      0.00000
    454       8.8001      0.00000
    455       8.8236      0.00000
    456       8.8280      0.00000
    457       8.8502      0.00000
    458       8.8733      0.00000
    459       8.9158      0.00000
    460       8.9256      0.00000
    461       8.9519      0.00000
    462       8.9775      0.00000
    463       8.9850      0.00000
    464       9.0052      0.00000
    465       9.0237      0.00000
    466       9.0449      0.00000
    467       9.0621      0.00000
    468       9.0959      0.00000
    469       9.0982      0.00000
    470       9.1229      0.00000
    471       9.1423      0.00000
    472       9.1608      0.00000
    473       9.1727      0.00000
    474       9.1849      0.00000
    475       9.1963      0.00000
    476       9.2190      0.00000
    477       9.2301      0.00000
    478       9.2423      0.00000
    479       9.2652      0.00000
    480       9.2811      0.00000
    481       9.2906      0.00000
    482       9.2963      0.00000
    483       9.3064      0.00000
    484       9.3223      0.00000
    485       9.3319      0.00000
    486       9.3560      0.00000
    487       9.3709      0.00000
    488       9.3770      0.00000
    489       9.4015      0.00000
    490       9.4247      0.00000
    491       9.4264      0.00000
    492       9.4352      0.00000
    493       9.4505      0.00000
    494       9.4673      0.00000
    495       9.4841      0.00000
    496       9.5024      0.00000
    497       9.5247      0.00000
    498       9.5341      0.00000
    499       9.5489      0.00000
    500       9.5637      0.00000
    501       9.5669      0.00000
    502       9.5735      0.00000
    503       9.5880      0.00000
    504       9.6083      0.00000
    505       9.6142      0.00000
    506       9.6347      0.00000
    507       9.6584      0.00000
    508       9.6655      0.00000
    509       9.6720      0.00000
    510       9.6816      0.00000
    511       9.7008      0.00000
    512       9.7216      0.00000
    513       9.7306      0.00000
    514       9.7427      0.00000
    515       9.7453      0.00000
    516       9.7625      0.00000
    517       9.7761      0.00000
    518       9.8005      0.00000
    519       9.8159      0.00000
    520       9.8369      0.00000
    521       9.8492      0.00000
    522       9.8515      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16963.72862-16738.53612-15831.90314    29.61319    21.33529     5.86951
  Hartree  5548.43129  5650.90894  6121.44771    10.59712    18.36461     6.58492
  E(xc)   -4053.92969 -4053.11106 -4048.90090     0.22235     0.12962     0.02816
  Local   -1861.64558 -2160.34986 -3503.09526   -29.20350   -42.53831   -13.48175
  n-local -2182.70400 -2181.19762 -2199.57689     1.02526     0.17651     0.31965
  augment  1164.27131  1162.46041  1166.36047    -0.87853     0.23525     0.03236
  Kinetic 15136.85159 15104.33457 15081.88587   -15.83150     2.34121     0.36454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.55021   -51.58726   -49.87866    -4.45561     0.04418    -0.28261
  in kB     -47.47594   -50.44579   -48.77499    -4.35702     0.04320    -0.27636
  external pressure =      -48.90 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.416E+01 0.100E+03   -.112E+03 0.530E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.282E-04 0.306E-03 0.395E-03
   0.102E+03 0.301E+01 0.106E+03   -.121E+03 0.424E+01 -.133E+03   0.195E+02 -.725E+01 0.268E+02   -.290E-03 -.299E-03 -.771E-03
   0.105E+03 0.732E+01 0.902E+02   -.122E+03 0.238E+01 -.117E+03   0.170E+02 -.970E+01 0.263E+02   0.472E-04 0.320E-03 0.261E-03
   -.908E+02 0.154E+01 -.963E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   -.124E-03 -.130E-03 0.140E-03
   -.108E+03 -.697E+01 -.111E+03   0.126E+03 -.175E+01 0.139E+03   -.175E+02 0.872E+01 -.282E+02   -.123E-03 -.753E-04 -.550E-03
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.916E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.727E-04 0.214E-03 0.619E-03
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.667E+00 0.199E+02 0.267E+02   -.725E-04 0.677E-04 0.470E-03
   -.649E+02 0.857E+02 0.103E+03   0.682E+02 -.107E+03 -.129E+03   -.331E+01 0.210E+02 0.267E+02   0.178E-03 -.387E-04 -.558E-03
   -.674E+02 0.898E+02 0.817E+02   0.674E+02 -.111E+03 -.107E+03   -.117E-01 0.207E+02 0.248E+02   -.263E-03 -.146E-03 0.160E-03
   0.456E+02 -.771E+02 -.893E+02   -.440E+02 0.967E+02 0.115E+03   -.161E+01 -.196E+02 -.260E+02   0.269E-03 -.165E-04 0.155E-03
   0.701E+02 -.911E+02 -.110E+03   -.729E+02 0.112E+03 0.137E+03   0.285E+01 -.207E+02 -.273E+02   -.144E-03 -.178E-03 -.416E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.814E+00 -.198E+02 -.274E+02   -.962E-04 0.197E-04 0.717E-03
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.112E-03 -.578E-04 0.319E-03
   -.438E+02 -.899E+02 0.102E+03   0.612E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.269E+02   0.345E-03 0.179E-03 -.745E-03
   -.507E+02 -.924E+02 0.973E+02   0.681E+02 0.103E+03 -.122E+03   -.175E+02 -.105E+02 0.251E+02   -.321E-04 -.175E-04 0.185E-03
   0.430E+02 0.752E+02 -.102E+03   -.604E+02 -.835E+02 0.129E+03   0.173E+02 0.829E+01 -.269E+02   0.899E-05 0.415E-03 0.196E-03
   0.567E+02 0.851E+02 -.118E+03   -.727E+02 -.977E+02 0.143E+03   0.160E+02 0.126E+02 -.250E+02   0.623E-03 0.365E-03 -.760E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.961E+01 -.274E+02   0.254E-03 -.114E-03 0.470E-03
   -.929E+02 -.368E+01 0.101E+03   0.111E+03 -.566E+01 -.129E+03   -.176E+02 0.935E+01 0.272E+02   -.105E-03 0.111E-03 0.631E-04
   -.894E+02 0.633E+01 0.969E+02   0.107E+03 -.162E+02 -.125E+03   -.176E+02 0.990E+01 0.281E+02   -.936E-03 -.343E-03 -.849E-03
   -.917E+02 -.163E+01 0.101E+03   0.109E+03 -.799E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   0.190E-03 0.964E-04 0.887E-03
   0.874E+02 -.109E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.144E-03 0.712E-04 -.174E-03
   0.850E+02 -.377E+01 -.925E+02   -.100E+03 0.154E+02 0.120E+03   0.150E+02 -.116E+02 -.272E+02   -.293E-04 0.936E-04 -.508E-03
   0.878E+02 0.781E+00 -.991E+02   -.105E+03 0.978E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   0.553E-04 0.342E-03 0.101E-02
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.543E+00 -.200E+02 0.273E+02   0.216E-03 0.295E-04 -.554E-05
   0.520E+02 -.737E+02 0.930E+02   -.521E+02 0.930E+02 -.121E+03   0.114E+00 -.193E+02 0.283E+02   0.392E-03 -.752E-03 -.114E-02
   0.468E+02 -.767E+02 0.105E+03   -.470E+02 0.963E+02 -.131E+03   0.153E+00 -.195E+02 0.266E+02   -.185E-03 -.309E-04 0.894E-03
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   -.593E-04 0.150E-03 -.162E-03
   -.508E+02 0.761E+02 -.841E+02   0.487E+02 -.950E+02 0.110E+03   0.212E+01 0.189E+02 -.262E+02   -.345E-03 0.585E-04 -.733E-03
   -.455E+02 0.701E+02 -.993E+02   0.449E+02 -.895E+02 0.128E+03   0.632E+00 0.193E+02 -.284E+02   -.209E-03 0.162E-03 0.104E-02
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.303E-03 0.186E-03 0.168E-03
   0.511E+02 0.575E+02 0.916E+02   -.685E+02 -.621E+02 -.120E+03   0.174E+02 0.462E+01 0.288E+02   0.293E-03 0.763E-03 -.193E-02
   0.427E+02 0.786E+02 0.106E+03   -.596E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.266E+02   0.833E-04 -.489E-04 0.848E-03
   -.429E+02 -.754E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.864E+01 -.271E+02   0.102E-03 -.506E-04 -.176E-04
   -.466E+02 -.617E+02 -.106E+03   0.632E+02 0.692E+02 0.133E+03   -.166E+02 -.751E+01 -.263E+02   0.211E-03 0.759E-03 -.672E-03
   -.404E+02 -.736E+02 -.984E+02   0.580E+02 0.814E+02 0.127E+03   -.176E+02 -.787E+01 -.283E+02   0.102E-03 -.402E-03 0.102E-02
   -.654E+02 -.238E+02 0.569E+00   0.911E+02 0.429E+02 -.491E+00   -.258E+02 -.191E+02 -.782E-01   0.173E-03 0.106E-03 0.255E-03
   -.672E+02 -.233E+02 0.263E+01   0.929E+02 0.435E+02 -.222E+01   -.256E+02 -.202E+02 -.400E+00   -.361E-03 0.466E-03 -.737E-03
   -.741E+02 -.196E+02 0.100E+02   0.100E+03 0.378E+02 -.106E+02   -.261E+02 -.182E+02 0.565E+00   0.200E-03 -.402E-04 0.716E-03
   0.668E+02 0.234E+02 0.248E+01   -.927E+02 -.420E+02 -.252E+01   0.260E+02 0.187E+02 0.478E-01   -.100E-04 0.544E-04 0.360E-04
   0.780E+02 0.173E+02 -.252E+01   -.102E+03 -.387E+02 0.221E+01   0.240E+02 0.214E+02 0.311E+00   -.302E-03 0.178E-03 -.109E-02
   0.616E+02 0.239E+02 -.634E+00   -.873E+02 -.430E+02 0.101E+01   0.257E+02 0.192E+02 -.378E+00   -.747E-04 -.107E-03 0.856E-03
   0.521E+02 -.411E+02 -.129E+01   -.816E+02 0.538E+02 0.142E+01   0.295E+02 -.127E+02 -.129E+00   -.207E-04 -.259E-04 0.269E-03
   0.534E+02 -.392E+02 0.252E+01   -.832E+02 0.518E+02 -.284E+01   0.298E+02 -.126E+02 0.315E+00   -.111E-03 0.360E-03 -.819E-03
   0.516E+02 -.415E+02 0.407E-01   -.806E+02 0.551E+02 0.796E+00   0.291E+02 -.137E+02 -.837E+00   -.747E-04 0.123E-03 0.724E-03
   -.512E+02 0.446E+02 0.122E+01   0.803E+02 -.574E+02 -.176E+01   -.292E+02 0.128E+02 0.538E+00   0.196E-03 0.707E-04 -.437E-04
   -.561E+02 0.228E+02 -.781E+01   0.864E+02 -.346E+02 0.775E+01   -.303E+02 0.117E+02 0.574E-01   0.438E-03 0.363E-03 -.967E-03
   -.517E+02 0.438E+02 0.142E+01   0.812E+02 -.564E+02 -.132E+01   -.295E+02 0.127E+02 -.984E-01   0.153E-04 0.608E-04 0.845E-03
   0.107E+02 0.666E+02 0.326E-02   -.696E+01 -.985E+02 0.973E-01   -.378E+01 0.319E+02 -.101E+00   0.554E-04 0.857E-04 0.324E-03
   -.528E+01 0.664E+02 -.537E+01   0.106E+02 -.987E+02 0.633E+01   -.532E+01 0.323E+02 -.962E+00   -.200E-04 0.701E-03 -.877E-03
   0.177E+02 0.700E+02 -.398E+01   -.145E+02 -.102E+03 0.498E+01   -.319E+01 0.317E+02 -.996E+00   -.289E-04 -.202E-03 0.780E-03
   -.938E+01 -.682E+02 -.157E+01   0.574E+01 0.100E+03 0.166E+01   0.364E+01 -.319E+02 -.842E-01   -.899E-04 0.293E-03 -.183E-04
   0.130E+02 -.571E+02 -.328E+01   -.199E+02 0.885E+02 0.294E+01   0.687E+01 -.313E+02 0.340E+00   -.190E-03 0.316E-03 -.947E-03
   -.954E+01 -.669E+02 0.327E+01   0.568E+01 0.988E+02 -.330E+01   0.386E+01 -.319E+02 0.316E-01   -.645E-04 0.153E-03 0.924E-03
   -.858E+02 0.131E+02 0.214E+01   0.114E+03 0.171E+01 -.280E+01   -.285E+02 -.148E+02 0.664E+00   -.786E-04 0.183E-03 0.105E-03
   -.786E+02 0.731E+01 0.188E+02   0.106E+03 0.836E+01 -.219E+02   -.276E+02 -.157E+02 0.317E+01   0.269E-04 -.534E-04 -.671E-03
   -.874E+02 0.128E+02 -.372E+01   0.116E+03 0.206E+01 0.382E+01   -.289E+02 -.148E+02 -.107E+00   -.220E-03 0.151E-03 0.677E-03
   0.841E+02 -.136E+02 0.275E+01   -.113E+03 -.128E+01 -.348E+01   0.285E+02 0.149E+02 0.734E+00   0.158E-03 0.153E-03 0.228E-03
   0.701E+02 0.707E+01 0.120E+01   -.968E+02 -.236E+02 -.154E+01   0.267E+02 0.166E+02 0.348E+00   -.419E-03 -.223E-03 -.730E-03
   0.854E+02 -.127E+02 0.672E+01   -.114E+03 -.216E+01 -.751E+01   0.283E+02 0.149E+02 0.789E+00   -.129E-04 0.200E-03 0.876E-03
   0.320E+02 -.810E+02 0.416E+01   -.590E+02 0.983E+02 -.506E+01   0.270E+02 -.172E+02 0.901E+00   0.115E-03 -.140E-03 0.123E-03
   0.414E+02 -.743E+02 0.883E+01   -.691E+02 0.908E+02 -.113E+02   0.277E+02 -.165E+02 0.244E+01   0.354E-03 0.166E-03 -.577E-03
   0.321E+02 -.847E+02 0.509E+01   -.594E+02 0.102E+03 -.592E+01   0.273E+02 -.177E+02 0.822E+00   0.347E-04 -.122E-03 0.558E-03
   -.351E+02 0.833E+02 0.206E+01   0.623E+02 -.101E+03 -.258E+01   -.272E+02 0.176E+02 0.521E+00   0.315E-04 0.238E-03 0.559E-04
   -.564E+02 0.570E+02 -.190E+02   0.846E+02 -.708E+02 0.207E+02   -.282E+02 0.138E+02 -.177E+01   0.108E-03 -.392E-04 -.601E-03
   -.316E+02 0.806E+02 0.260E+01   0.586E+02 -.979E+02 -.274E+01   -.270E+02 0.173E+02 0.136E+00   -.405E-04 -.164E-03 0.843E-03
   0.556E+02 0.674E+02 0.225E+01   -.571E+02 -.995E+02 -.307E+01   0.141E+01 0.321E+02 0.823E+00   0.174E-04 0.501E-04 0.121E-03
   0.574E+02 0.682E+02 0.104E+02   -.594E+02 -.100E+03 -.117E+02   0.192E+01 0.320E+02 0.131E+01   0.161E-03 0.102E-02 -.539E-03
   0.628E+02 0.684E+02 0.974E+01   -.650E+02 -.101E+03 -.112E+02   0.219E+01 0.321E+02 0.146E+01   0.365E-05 0.360E-03 0.387E-03
   -.547E+02 -.670E+02 0.446E+01   0.562E+02 0.990E+02 -.564E+01   -.147E+01 -.320E+02 0.118E+01   -.960E-05 0.769E-04 0.696E-04
   -.451E+02 -.629E+02 -.311E+02   0.459E+02 0.945E+02 0.374E+02   -.791E+00 -.316E+02 -.637E+01   0.292E-03 0.593E-04 -.512E-03
   -.532E+02 -.673E+02 0.109E+01   0.546E+02 0.993E+02 -.100E+01   -.136E+01 -.320E+02 -.888E-01   0.140E-03 -.167E-03 0.846E-03
   -.119E+00 0.173E+00 0.302E+02   0.892E-01 -.475E-01 -.631E+02   0.300E-01 -.125E+00 0.329E+02   0.986E-04 0.108E-03 0.508E-04
   -.202E+02 -.428E+02 0.314E+02   0.316E+02 0.689E+02 -.471E+02   -.114E+02 -.260E+02 0.157E+02   -.580E-03 -.143E-02 0.910E-03
   -.990E-01 0.174E+01 0.495E+02   -.360E+00 -.222E+01 -.819E+02   0.458E+00 0.478E+00 0.324E+02   -.375E-04 -.588E-04 0.894E-03
   0.357E-01 -.237E+01 0.227E+02   0.324E+00 0.338E+01 -.557E+02   -.359E+00 -.101E+01 0.330E+02   0.174E-03 -.105E-03 0.100E-03
   0.313E+02 0.700E+02 -.515E+02   -.430E+02 -.988E+02 0.664E+02   0.117E+02 0.288E+02 -.150E+02   -.889E-03 -.190E-02 -.315E-02
   0.118E-01 0.277E+00 0.300E+02   -.265E+00 -.542E+00 -.628E+02   0.254E+00 0.265E+00 0.328E+02   0.217E-04 0.838E-04 0.549E-03
   0.106E+03 0.453E+02 0.250E+01   -.105E+03 -.461E+02 -.251E+01   -.194E+01 0.817E+00 0.150E-01   0.191E-03 -.950E-04 0.316E-03
   0.114E+03 0.608E+02 0.140E+02   -.111E+03 -.601E+02 -.142E+02   -.268E+01 -.657E+00 0.221E+00   0.409E-03 0.702E-03 -.133E-02
   0.115E+03 0.349E+02 0.425E+02   -.113E+03 -.362E+02 -.409E+02   -.190E+01 0.131E+01 -.159E+01   0.378E-03 0.340E-03 0.151E-02
   -.105E+03 -.443E+02 -.304E+01   0.104E+03 0.451E+02 0.267E+01   0.189E+01 -.843E+00 0.365E+00   -.949E-04 -.339E-03 0.269E-04
   -.124E+03 -.610E+02 -.797E+01   0.121E+03 0.602E+02 0.897E+01   0.310E+01 0.814E+00 -.100E+01   0.790E-04 -.441E-03 -.216E-02
   -.107E+03 -.483E+02 0.107E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.441E+00   0.130E-03 -.247E-03 0.140E-02
   -.965E+02 0.704E+02 0.284E+01   0.962E+02 -.683E+02 -.285E+01   0.330E+00 -.210E+01 0.152E-01   -.387E-04 0.182E-03 0.271E-03
   -.100E+03 0.618E+02 0.513E+01   0.995E+02 -.598E+02 -.586E+01   0.102E+01 -.199E+01 0.732E+00   -.628E-03 -.759E-03 -.100E-02
   -.102E+03 0.714E+02 0.268E+02   0.102E+03 -.694E+02 -.258E+02   0.172E-01 -.201E+01 -.954E+00   -.119E-03 0.332E-04 0.122E-02
   0.932E+02 -.756E+02 -.329E+01   -.930E+02 0.734E+02 0.287E+01   -.265E+00 0.215E+01 0.425E+00   0.268E-03 -.299E-03 -.301E-03
   0.109E+03 -.468E+02 -.174E+02   -.107E+03 0.447E+02 0.175E+02   -.219E+01 0.203E+01 -.105E+00   0.560E-03 -.276E-03 -.184E-02
   0.928E+02 -.689E+02 0.114E+02   -.924E+02 0.668E+02 -.110E+02   -.346E+00 0.207E+01 -.425E+00   0.182E-05 0.347E-03 0.151E-02
   -.103E+02 -.118E+03 0.366E+01   0.867E+01 0.116E+03 -.366E+01   0.160E+01 0.132E+01 0.321E-03   -.821E-04 -.436E-04 0.513E-03
   0.187E+02 -.116E+03 -.224E+01   -.191E+02 0.113E+03 0.144E+01   0.380E+00 0.215E+01 0.808E+00   0.163E-03 -.512E-03 -.113E-02
   -.143E+02 -.124E+03 0.291E+02   0.124E+02 0.123E+03 -.283E+02   0.183E+01 0.120E+01 -.750E+00   -.303E-03 -.417E-03 0.125E-02
   0.106E+02 0.118E+03 -.643E+01   -.894E+01 -.116E+03 0.596E+01   -.167E+01 -.137E+01 0.471E+00   -.365E-04 0.343E-03 -.489E-03
   -.542E+02 0.105E+03 -.104E+02   0.532E+02 -.102E+03 0.108E+02   0.964E+00 -.258E+01 -.474E+00   -.725E-03 0.326E-03 -.166E-02
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.481E+00   -.889E-04 0.660E-05 0.150E-02
   -.757E+01 0.354E+01 -.558E+02   0.767E+01 -.355E+01 0.555E+02   -.988E-01 0.181E-01 0.306E+00   -.197E-03 0.296E-03 -.114E-03
   0.203E+01 0.198E+02 -.457E+02   -.175E+01 -.198E+02 0.462E+02   -.278E+00 -.112E-01 -.446E+00   0.258E-03 -.115E-03 -.272E-03
   0.130E+00 0.296E+01 -.492E+02   -.840E-01 -.290E+01 0.495E+02   -.457E-01 -.616E-01 -.289E+00   0.487E-04 -.169E-03 0.108E-02
   0.116E+02 0.644E+01 0.443E+02   -.115E+02 -.621E+01 -.449E+02   -.147E+00 -.228E+00 0.599E+00   -.545E-04 0.159E-03 -.306E-03
   0.932E+01 -.136E+02 0.526E+02   -.958E+01 0.135E+02 -.519E+02   0.257E+00 0.722E-01 -.722E+00   -.136E-03 0.375E-03 -.390E-04
   0.107E+01 -.476E+00 0.546E+02   -.102E+01 0.454E+00 -.546E+02   -.432E-01 0.226E-01 0.160E-01   -.700E-04 -.102E-03 0.969E-03
   0.344E+01 -.390E+00 -.623E+02   -.335E+01 0.358E+00 0.619E+02   -.833E-01 0.333E-01 0.322E+00   -.124E-03 -.905E-04 -.301E-03
   0.707E+01 -.188E+02 -.559E+02   -.753E+01 0.186E+02 0.556E+02   0.458E+00 0.193E+00 0.275E+00   -.468E-04 0.520E-03 -.209E-02
   0.201E+01 0.419E+01 -.312E+02   -.190E+01 -.407E+01 0.323E+02   -.108E+00 -.128E+00 -.107E+01   -.131E-03 0.502E-04 0.175E-02
   -.591E+01 0.220E+01 0.436E+02   0.584E+01 -.219E+01 -.442E+02   0.695E-01 -.598E-02 0.558E+00   -.110E-03 -.129E-03 0.112E-03
   -.132E+02 -.945E+01 0.256E+02   0.130E+02 0.888E+01 -.267E+02   0.227E+00 0.568E+00 0.113E+01   0.468E-04 0.440E-03 -.266E-02
   0.329E+01 0.341E+01 0.730E+02   -.317E+01 -.334E+01 -.723E+02   -.121E+00 -.710E-01 -.667E+00   0.107E-03 -.225E-03 0.179E-02
   0.103E+02 0.412E+02 0.981E+00   -.113E+02 -.404E+02 -.877E+00   0.997E+00 -.741E+00 -.104E+00   0.273E-04 0.313E-03 0.333E-03
   0.693E+01 0.354E+02 0.659E+01   -.812E+01 -.350E+02 -.646E+01   0.118E+01 -.404E+00 -.123E+00   0.448E-03 -.792E-03 -.723E-03
   0.112E+02 0.427E+02 -.156E+01   -.123E+02 -.417E+02 0.205E+01   0.103E+01 -.953E+00 -.491E+00   0.534E-04 0.488E-03 0.751E-03
   -.852E+01 -.417E+02 0.189E+01   0.956E+01 0.409E+02 -.197E+01   -.105E+01 0.834E+00 0.815E-01   -.208E-03 -.136E-03 -.325E-04
   -.141E+02 -.318E+02 -.227E+01   0.158E+02 0.308E+02 0.223E+01   -.175E+01 0.104E+01 0.421E-01   0.223E-03 -.180E-03 -.111E-02
   -.859E+01 -.416E+02 0.326E+01   0.966E+01 0.409E+02 -.296E+01   -.107E+01 0.766E+00 -.299E+00   -.586E-05 0.336E-03 0.912E-03
   -.412E+02 -.131E+02 0.158E+01   0.411E+02 0.118E+02 -.149E+01   0.151E+00 0.130E+01 -.977E-01   -.181E-03 -.151E-04 0.153E-03
   -.439E+02 -.662E+01 0.627E+01   0.439E+02 0.572E+01 -.642E+01   0.215E-01 0.901E+00 0.153E+00   -.185E-03 0.797E-03 -.523E-03
   -.461E+02 -.176E+02 0.555E+00   0.456E+02 0.161E+02 0.870E-01   0.554E+00 0.147E+01 -.642E+00   -.371E-03 0.483E-04 0.786E-03
   0.424E+02 0.143E+02 0.386E+01   -.421E+02 -.130E+02 -.404E+01   -.344E+00 -.127E+01 0.180E+00   0.212E-03 0.159E-03 0.328E-04
   0.463E+02 0.340E+00 -.704E+01   -.463E+02 0.167E+01 0.681E+01   0.248E-01 -.201E+01 0.232E+00   -.270E-03 0.346E-05 -.123E-02
   0.402E+02 0.121E+02 0.293E+01   -.401E+02 -.108E+02 -.264E+01   -.131E+00 -.128E+01 -.288E+00   -.195E-03 -.191E-03 0.782E-03
   0.316E+02 -.285E+02 0.304E+00   -.305E+02 0.290E+02 -.199E+00   -.113E+01 -.507E+00 -.105E+00   0.674E-04 -.229E-03 0.221E-03
   0.250E+02 -.236E+02 -.343E+00   -.245E+02 0.243E+02 -.506E+00   -.522E+00 -.710E+00 0.848E+00   -.911E-04 -.279E-05 -.397E-03
   0.326E+02 -.280E+02 0.402E+01   -.315E+02 0.284E+02 -.340E+01   -.113E+01 -.400E+00 -.618E+00   0.272E-03 -.338E-03 0.502E-03
   -.309E+02 0.278E+02 -.145E+00   0.297E+02 -.284E+02 -.405E-02   0.123E+01 0.553E+00 0.150E+00   0.366E-04 0.167E-03 -.325E-03
   -.171E+02 0.179E+02 -.164E+02   0.168E+02 -.181E+02 0.147E+02   0.270E+00 0.208E+00 0.171E+01   0.421E-03 0.306E-03 -.671E-03
   -.306E+02 0.295E+02 0.301E+01   0.294E+02 -.301E+02 -.261E+01   0.116E+01 0.524E+00 -.395E+00   0.216E-03 -.148E-03 0.868E-03
   0.816E+00 0.975E+00 -.779E+02   -.902E+00 -.120E+01 0.857E+02   0.862E-01 0.225E+00 -.783E+01   0.162E-04 -.597E-04 -.912E-04
   -.120E+02 -.205E+02 -.340E+02   0.141E+02 0.255E+02 0.373E+02   -.207E+01 -.505E+01 -.335E+01   0.120E-04 0.578E-05 -.155E-03
   -.320E+00 -.359E+00 -.755E+02   0.370E+00 0.417E+00 0.834E+02   -.495E-01 -.575E-01 -.785E+01   0.119E-05 0.201E-04 0.142E-03
   -.596E-02 0.345E+00 -.750E+02   0.688E-02 -.374E+00 0.829E+02   -.342E-03 0.300E-01 -.786E+01   0.263E-04 0.890E-05 -.320E-04
   -.152E+01 -.657E+01 0.521E+02   0.170E+01 0.723E+01 -.588E+02   -.186E+00 -.678E+00 0.671E+01   -.728E-04 -.180E-03 -.204E-03
   -.739E+00 -.374E+00 -.713E+02   0.824E+00 0.449E+00 0.792E+02   -.850E-01 -.745E-01 -.787E+01   0.289E-05 0.681E-06 0.201E-03
   0.199E+02 0.418E+02 -.332E+02   -.226E+02 -.481E+02 0.368E+02   0.271E+01 0.626E+01 -.354E+01   -.314E-04 -.131E-03 -.347E-04
 -----------------------------------------------------------------------------------------------
   -.335E+00 -.140E+01 -.980E+02   -.174E-12 -.234E-12 0.924E-13   0.339E+00 0.140E+01 0.980E+02   0.126E-03 0.352E-02 0.560E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84547      0.68170      0.43292         0.000635      0.000811      0.000454
      2.72029      0.59504      7.40849        -0.002687      0.000122      0.000901
      2.89521      0.69398     14.24586        -0.001809     -0.000277      0.001030
      1.87228      7.54264      6.39472         0.001464      0.002345      0.000688
      1.99848      7.58301     13.29084         0.000813      0.001425     -0.001094
      1.86993      7.54905     20.22073        -0.000312      0.000366      0.001032
      7.54913      2.10911      0.43772         0.001221      0.000553      0.000665
      7.62345      2.08306      7.38354         0.004291     -0.000080      0.002472
      7.48929      2.11143     14.26785         0.001057     -0.001592      0.001701
     -2.65667      6.12003      6.36963         0.001049      0.000709     -0.000418
     -2.85026      6.21922     13.26175        -0.002148      0.000218     -0.001251
     -2.70337      6.13125     20.21422         0.000237      0.000917      0.000353
      3.94384      5.47177      0.44089         0.000124      0.001273      0.000474
      3.97310      5.55317      7.38338         0.001425     -0.001533     -0.001454
      3.95488      5.47232     14.28652        -0.000487      0.003379      0.000842
      0.82582      2.87665      6.41804         0.000885      0.002510      0.000369
      0.77726      2.43327     13.07555         0.000106     -0.006694     -0.004976
      0.82385      2.83856     20.20065         0.000209     -0.000774     -0.000285
      1.94191      7.59538      3.89558         0.000744      0.001800      0.000232
      1.98269      7.55855     10.79788        -0.009052     -0.005195     -0.001865
      1.94632      7.58671     17.72231         0.000426      0.001007      0.000978
      2.90563      0.72381      2.93475         0.000914      0.001127      0.000080
      2.96474      0.74907      9.88810        -0.001358     -0.000671     -0.000015
      2.87804      0.72430     16.75125         0.000016      0.001523      0.000823
     -2.74451      6.14538      3.87377         0.002132      0.000880     -0.000972
     -2.74050      6.13154     10.77789         0.007863     -0.003627     -0.001006
     -2.75048      6.13886     17.71180        -0.000064     -0.000204      0.000409
      7.46732      2.14994      2.93804         0.000245      0.001297      0.000517
      7.36728      2.22568      9.85963         0.001665     -0.000399      0.001643
      7.47921      2.18174     16.76547        -0.002099      0.000828      0.001255
      0.82754      2.76806      3.91203        -0.000026      0.000415     -0.000123
      0.86047      3.00395     10.65926         0.001119      0.002102     -0.002747
      0.82646      2.82816     17.69516         0.000380      0.000662     -0.000465
      3.95393      5.38412      2.94197         0.000769      0.000679      0.000138
      3.94373      5.44468      9.88471         0.000110      0.002793      0.000191
      3.94155      5.32243     16.78240         0.000392     -0.002506      0.000751
     -0.84035      4.02029      1.68536         0.000575      0.000716      0.000455
     -0.89399      4.07586      8.60294         0.001382      0.002658      0.002121
     -0.82131      4.00369     15.45083         0.000441     -0.001497      0.000891
      5.62111      4.25844      5.13512         0.001786      0.001369     -0.000636
      5.69126      4.17946     12.04702         0.000217      0.000275     -0.001423
      5.62550      4.24258     18.97120        -0.000232      0.000098      0.000690
      1.70976      5.52014      1.69234         0.000691      0.001326      0.000892
      1.72059      5.56206      8.60437        -0.000719      0.001268     -0.001567
      1.71250      5.55072     15.52156         0.000413      0.001482      0.001357
      3.05972      2.72414      5.15601         0.000102      0.001150      0.000368
      3.06855      2.69539     11.99334         0.000775      0.000639     -0.001030
      3.06380      2.74448     18.94871         0.000620      0.000435     -0.000288
     -0.85745      6.99170      1.68257         0.000835      0.001344      0.000278
     -0.84837      6.98350      8.63745         0.000899     -0.000654     -0.000559
     -0.86780      6.99459     15.51836        -0.001386      0.000674      0.001279
      5.65128      1.28720      5.15114         0.001150      0.001543      0.001270
      5.65654      1.25482     12.03735        -0.000691     -0.000957     -0.000690
      5.63954      1.28061     18.95628        -0.000046      0.000987      0.000540
      5.02872      1.03106      1.64342         0.000541      0.001228      0.000224
      4.98977      1.04028      8.46652        -0.001925      0.001876     -0.000728
      5.03898      1.02999     15.50211        -0.000345      0.000009     -0.000741
     -0.24831      7.25024      5.10245         0.000722      0.001718      0.001746
     -0.15780      7.19174     12.05690        -0.003967      0.000932      0.006500
     -0.24666      7.23993     18.91394         0.000282      0.000678     -0.000077
      6.15090      3.83394      1.63392         0.000843      0.000781     -0.000295
      6.12170      3.84193      8.44835         0.001165     -0.001032      0.000319
      6.15356      3.86781     15.45758         0.000447      0.000404     -0.001996
     -1.36611      4.41276      5.08845         0.001428      0.000498      0.000420
     -1.34917      4.53042     12.12805         0.000779     -0.003005      0.005409
     -1.36875      4.43222     18.94156         0.000092      0.000427      0.000773
      3.15261      3.39981      1.64150         0.000323      0.001039      0.000232
      3.16521      3.44808      8.54531         0.000388      0.001286      0.001010
      3.09928      3.39392     15.41239        -0.001040      0.000306     -0.002994
      1.62402      4.85146      5.10189         0.000876      0.001652     -0.000460
      1.60494      4.75183     12.28314        -0.001585     -0.001205      0.003015
      1.61517      4.86281     18.94521        -0.000045      0.000201      0.000554
      4.77732      8.26753      1.91441         0.000367      0.000813      0.001253
      4.72375      8.20372      9.13010         0.002157      0.003201     -0.005305
      4.76602      8.26512     15.85901        -0.000507     -0.000113      0.001191
      4.77971      8.25702      5.36471         0.001190      0.001149     -0.002102
      0.06859      0.21919     11.83481        -0.006379     -0.008543     -0.010877
      4.77657      8.26461     19.16358         0.000018      0.000199      0.000673
      1.19367      2.06653      1.66284         0.000245      0.000735      0.000128
      1.18357      2.03897      8.56407         0.000337      0.002262     -0.001246
      1.16922      2.02060     15.51541        -0.000652     -0.000235     -0.001029
      3.57653      6.19638      5.10154         0.000808      0.001418      0.000090
      3.55918      6.13071     12.12422        -0.001322      0.000709     -0.000292
      3.57393      6.19070     18.96691         0.000121      0.000151     -0.000056
      2.38573      8.27007      1.66308         0.000503      0.000834      0.000538
      7.09820      0.02627      8.54067        -0.002553      0.000163      0.001608
      7.18697      0.01021     15.54605        -0.000300     -0.000608      0.000340
     -2.38668      8.26764      5.09158         0.000805      0.001088      0.000402
     -2.17499      8.24434     12.05066        -0.003679     -0.000170      0.001072
     -2.37746      8.26937     18.95979         0.000214      0.000509      0.000296
      5.96959      6.19639      1.65778         0.000489      0.000862      0.000229
     -3.43949      6.18353      8.51400         0.004728     -0.001669      0.000776
      5.94207      6.22424     15.53689        -0.000017      0.000414     -0.000196
      8.35717      2.05323      5.09684         0.000254      0.000563      0.000918
      7.98247      2.26639     12.04977         0.001031     -0.003145      0.001871
      8.35375      2.07083     18.96238         0.000034      0.000283      0.000315
      0.01509      5.51593      6.83650         0.001282      0.000274      0.000205
      0.00847      5.58085     13.85591        -0.000799     -0.000551      0.002288
      0.00270      5.52222     20.69461         0.000508      0.001073      0.000440
      4.75594      2.78929      6.78605        -0.000227      0.003199      0.000133
      4.74221      2.73410     13.78612        -0.000405     -0.000109     -0.001320
      4.77194      2.74983     20.66564        -0.000052      0.000712      0.000176
      4.78022      2.75454      3.38187         0.000987      0.000945      0.000474
      4.75746      2.74649     10.25524         0.000274     -0.000192      0.000320
      4.77468      2.78372     17.25601         0.000120      0.000681     -0.000232
     -0.00323      5.51566      3.37061         0.000269      0.001656      0.000496
      0.05016      5.44661     10.30743         0.000249      0.002217      0.002423
     -0.00295      5.49267     17.24451        -0.000177     -0.000007      0.000840
      3.67608      0.24951      1.67269         0.000292      0.001040      0.000387
      3.65705      0.23497      8.59318        -0.002729      0.003891      0.000071
      3.68344      0.25610     15.51691        -0.000623     -0.000517      0.000468
      1.10692      8.02650      5.13019         0.000957      0.003209      0.002430
      1.17803      8.00253     12.04478        -0.004448      0.001117      0.001176
      1.10583      8.02199     18.95625         0.000058      0.000041     -0.000253
      7.50228      3.05031      1.67280         0.000689      0.001000      0.000428
      7.47870      3.07861      8.56243         0.000966     -0.002145      0.000887
      7.49140      3.06752     15.49814         0.000465     -0.000056      0.000389
     -2.70764      5.20996      5.10997         0.000464     -0.000139      0.000790
     -2.73844      5.25578     12.05367         0.000904     -0.002521      0.000746
     -2.72078      5.21538     18.96308         0.000661      0.000922     -0.000044
      3.15517      4.96191      1.67855         0.000698      0.001230      0.000617
      3.16877      5.01143      8.59345         0.002363     -0.000092     -0.001680
      3.14105      4.95219     15.50917        -0.000903      0.001369     -0.000108
      1.61459      3.28932      5.14250         0.001701      0.001233      0.001516
      1.61051      3.21912     11.99676        -0.000380     -0.001331     -0.001075
      1.61674      3.29979     18.95094        -0.000079      0.000593     -0.000680
      4.76905      8.22894      6.34206         0.000859     -0.000187     -0.000662
      0.40151      1.04752     12.33384        -0.004266     -0.011066     -0.012520
     -4.76908      8.27196     20.14239         0.000272      0.000523     -0.000438
      4.77750      8.26372      2.89266         0.000580      0.000859      0.000735
      0.10817      0.34766     10.82462        -0.007232     -0.015736     -0.009445
     -4.77506      8.27488     16.83851         0.000240      0.000729      0.001953
      4.37805      7.39910      9.57901        -0.007471     -0.021568     -0.000712
 -----------------------------------------------------------------------------------
    total drift:                                0.003905      0.001138     -0.008345


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70346653 eV

  energy  without entropy=     -941.70346653  energy(sigma->0) =     -941.70346653
 
 d Force = 0.2086211E-03[ 0.140E-03, 0.277E-03]  d Energy = 0.2109889E-03-0.237E-05
 d Force = 0.8194561E-01[ 0.816E-01, 0.823E-01]  d Ewald  = 0.8194708E-01-0.147E-05


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


    POTLOK:  cpu time    0.06: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.55021     -4.45561     -0.28261
     -4.45561    -51.58726      0.04418
     -0.28261      0.04418    -49.87866
  FORCES: max atom, RMS     0.022836    0.004222
  FORCE total and by dimension    0.048690    0.021568
  Stress total and by dimension   86.868389   51.587256
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.114E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7873
 eigenvalue spectrum of G is  0.6814  2.8932


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


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

 real space projection operators:
  total allocation   :      61457.98 KBytes
  max/ min on nodes  :       5759.22       4792.54

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time    8.33: real time    8.37


----------------------------------------- Iteration   32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.60: real time    1.61
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.72: real time    1.72

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) : 0.6929745E-03  (-0.7331247E-01)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841730 magnetization 

 Broyden mixing:
  rms(total) = 0.16698E-01    rms(broyden)= 0.16586E-01
  rms(prec ) = 0.17056E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.95171333
  -Hartree energ DENC   =    -17320.59660793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94321182
  PAW double counting   =    101779.24041446  -101775.79461039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61186887
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70277376 eV

  energy without entropy =     -941.70277376  energy(sigma->0) =     -941.70277376


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




----------------------------------------- Iteration   32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1572430E-02  (-0.1758306E-02)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841023 magnetization 

 Broyden mixing:
  rms(total) = 0.86365E-02    rms(broyden)= 0.86072E-02
  rms(prec ) = 0.90048E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9529
  0.9529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.95171333
  -Hartree energ DENC   =    -17320.57877139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94230615
  PAW double counting   =    101778.46663308  -101775.02206138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62913980
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70434619 eV

  energy without entropy =     -941.70434619  energy(sigma->0) =     -941.70434619


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




----------------------------------------- Iteration   32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  5058
 total energy-change (2. order) : 0.1283223E-03  (-0.5155136E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841383 magnetization 

 Broyden mixing:
  rms(total) = 0.54356E-02    rms(broyden)= 0.54318E-02
  rms(prec ) = 0.56800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6404
  1.0312  2.2496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.95171333
  -Hartree energ DENC   =    -17320.56308594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94167966
  PAW double counting   =    101777.99739717  -101774.55354514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64335077
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70421787 eV

  energy without entropy =     -941.70421787  energy(sigma->0) =     -941.70421787


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




----------------------------------------- Iteration   32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4236
 total energy-change (2. order) : 0.2314325E-04  (-0.3848174E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841977 magnetization 

 Broyden mixing:
  rms(total) = 0.16587E-02    rms(broyden)= 0.16563E-02
  rms(prec ) = 0.17602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3885
  2.2598  0.9529  0.9529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.95171333
  -Hartree energ DENC   =    -17320.54928040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94155532
  PAW double counting   =    101777.20473509  -101773.76190002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65599186
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70419473 eV

  energy without entropy =     -941.70419473  energy(sigma->0) =     -941.70419473


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




----------------------------------------- Iteration   32(   5)  ---------------------------------------


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

 eigenvalue-minimisations  :  5774
 total energy-change (2. order) : 0.9994998E-05  (-0.2218628E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841880 magnetization 

 Broyden mixing:
  rms(total) = 0.73376E-03    rms(broyden)= 0.73350E-03
  rms(prec ) = 0.77737E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4009
  2.3183  1.1929  1.1929  0.8993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.95171333
  -Hartree energ DENC   =    -17320.55015337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94166865
  PAW double counting   =    101777.18294654  -101773.74003936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65529433
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70418473 eV

  energy without entropy =     -941.70418473  energy(sigma->0) =     -941.70418473


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




----------------------------------------- Iteration   32(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.92: real time    0.93
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  5202
 total energy-change (2. order) :-0.2495653E-07  (-0.1263909E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841276 magnetization 

 Broyden mixing:
  rms(total) = 0.33610E-03    rms(broyden)= 0.33565E-03
  rms(prec ) = 0.35850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4577
  2.4913  1.0313  1.0313  1.3673  1.3673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.95171333
  -Hartree energ DENC   =    -17320.55129746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94179452
  PAW double counting   =    101777.15706542  -101773.71396062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65447377
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70418476 eV

  energy without entropy =     -941.70418476  energy(sigma->0) =     -941.70418476


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




----------------------------------------- Iteration   32(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.12

 eigenvalue-minimisations  :  4069
 total energy-change (2. order) :-0.1611043E-06  (-0.4864557E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841276 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.95171333
  -Hartree energ DENC   =    -17320.54959691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94171826
  PAW double counting   =    101777.13794516  -101773.69462226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65631631
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70418492 eV

  energy without entropy =     -941.70418492  energy(sigma->0) =     -941.70418492


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2504       2 -71.6408       3 -71.5779       4 -71.3775       5 -71.7981
       6 -71.2408       7 -71.2390       8 -71.6275       9 -71.6100      10 -71.4166
      11 -71.7475      12 -71.2556      13 -71.2529      14 -71.5248      15 -71.5878
      16 -71.3825      17 -72.0751      18 -71.2391      19 -71.3374      20 -71.8013
      21 -71.3055      22 -71.2375      23 -71.6536      24 -71.4473      25 -71.3507
      26 -71.7172      27 -71.3155      28 -71.2280      29 -71.7143      30 -71.4310
      31 -71.3387      32 -71.7467      33 -71.3174      34 -71.2398      35 -71.7277
      36 -71.4481      37 -71.4661      38 -71.8175      39 -71.7833      40 -71.6165
      41 -72.0390      42 -71.5166      43 -71.4723      44 -71.7548      45 -71.7441
      46 -71.6227      47 -71.9637      48 -71.5126      49 -71.4713      50 -71.8220
      51 -71.7737      52 -71.5921      53 -72.1142      54 -71.4998      55 -71.4468
      56 -71.8763      57 -71.7095      58 -71.5662      59 -72.1235      60 -71.4864
      61 -71.4423      62 -71.8311      63 -71.6983      64 -71.5630      65 -72.0461
      66 -71.4970      67 -71.4526      68 -71.7840      69 -71.7343      70 -71.5792
      71 -72.0406      72 -71.4916      73 -70.9228      74 -71.5010      75 -71.0875
      76 -71.0885      77 -73.3992      78 -70.9729      79 -44.3500      80 -44.9471
      81 -44.6946      82 -44.4525      83 -45.2548      84 -44.3766      85 -44.3187
      86 -44.7500      87 -44.5228      88 -44.4659      89 -44.9455      90 -44.3791
      91 -44.3207      92 -44.8312      93 -44.5344      94 -44.4527      95 -45.0756
      96 -44.3677      97 -44.8664      98 -44.8954      99 -44.6454     100 -44.7214
     101 -45.0310     102 -44.5664     103 -44.7145     104 -45.0869     105 -44.8089
     106 -44.6206     107 -45.0461     108 -44.7260     109 -86.2859     110 -86.6773
     111 -86.5531     112 -86.4018     113 -86.8782     114 -86.3196     115 -86.2811
     116 -86.6719     117 -86.5623     118 -86.4202     119 -86.8120     120 -86.3306
     121 -86.2894     122 -86.6422     123 -86.5614     124 -86.4187     125 -86.8966
     126 -86.3273     127 -35.8439     128 -36.6870     129 -35.6916     130 -35.6511
     131 -36.2625     132 -35.7150     133 -36.2224
 
 
 
 E-fermi :   2.2566     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2200      2.00000
      3     -36.1975      2.00000
      4     -36.1596      2.00000
      5     -36.1464      2.00000
      6     -36.0852      2.00000
      7     -36.0596      2.00000
      8     -36.0290      2.00000
      9     -35.9749      2.00000
     10     -35.9549      2.00000
     11     -35.9182      2.00000
     12     -35.8776      2.00000
     13     -35.8545      2.00000
     14     -35.8442      2.00000
     15     -35.8220      2.00000
     16     -35.8133      2.00000
     17     -35.7598      2.00000
     18     -35.7366      2.00000
     19     -35.6858      2.00000
     20     -35.6603      2.00000
     21     -35.6492      2.00000
     22     -35.5899      2.00000
     23     -35.5777      2.00000
     24     -35.5759      2.00000
     25     -35.5038      2.00000
     26     -35.5008      2.00000
     27     -35.4923      2.00000
     28     -35.4724      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6247      2.00000
     32     -18.5536      2.00000
     33     -18.5357      2.00000
     34     -18.4084      2.00000
     35     -18.3703      2.00000
     36     -18.2974      2.00000
     37     -18.2739      2.00000
     38     -18.2352      2.00000
     39     -18.2331      2.00000
     40     -18.1570      2.00000
     41     -18.1345      2.00000
     42     -18.0875      2.00000
     43     -18.0754      2.00000
     44     -18.0672      2.00000
     45     -18.0113      2.00000
     46     -18.0047      2.00000
     47     -17.9804      2.00000
     48     -17.8987      2.00000
     49     -17.8958      2.00000
     50     -17.6699      2.00000
     51     -17.5607      2.00000
     52     -17.5159      2.00000
     53     -17.5056      2.00000
     54     -17.4720      2.00000
     55     -17.4301      2.00000
     56     -17.4111      2.00000
     57     -17.3944      2.00000
     58     -17.3577      2.00000
     59     -17.3414      2.00000
     60     -17.3191      2.00000
     61     -17.2986      2.00000
     62     -17.2939      2.00000
     63     -17.2821      2.00000
     64     -17.2617      2.00000
     65     -17.2427      2.00000
     66     -17.2355      2.00000
     67     -17.1961      2.00000
     68     -17.1785      2.00000
     69     -17.1744      2.00000
     70     -17.1621      2.00000
     71     -17.1558      2.00000
     72     -17.1497      2.00000
     73     -17.1404      2.00000
     74     -17.1344      2.00000
     75     -17.1183      2.00000
     76     -17.1036      2.00000
     77     -17.0873      2.00000
     78     -17.0794      2.00000
     79     -17.0605      2.00000
     80     -17.0555      2.00000
     81     -17.0514      2.00000
     82     -17.0290      2.00000
     83     -17.0118      2.00000
     84     -17.0112      2.00000
     85     -17.0071      2.00000
     86     -16.9882      2.00000
     87     -16.9804      2.00000
     88     -16.9772      2.00000
     89     -16.9655      2.00000
     90     -16.9630      2.00000
     91     -16.9560      2.00000
     92     -16.9458      2.00000
     93     -16.9411      2.00000
     94     -16.9291      2.00000
     95     -16.9118      2.00000
     96     -16.9027      2.00000
     97     -16.8850      2.00000
     98     -16.8776      2.00000
     99     -16.8709      2.00000
    100     -16.8588      2.00000
    101     -16.8457      2.00000
    102     -16.8422      2.00000
    103     -16.8310      2.00000
    104     -16.8276      2.00000
    105     -16.8179      2.00000
    106     -16.8098      2.00000
    107     -16.8019      2.00000
    108     -16.7889      2.00000
    109     -16.7806      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7384      2.00000
    113     -16.7172      2.00000
    114     -16.7154      2.00000
    115     -16.7131      2.00000
    116     -16.7075      2.00000
    117     -16.6934      2.00000
    118     -16.6907      2.00000
    119     -16.6737      2.00000
    120     -16.6613      2.00000
    121     -16.6462      2.00000
    122     -16.6330      2.00000
    123     -16.6131      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5895      2.00000
    127     -16.5794      2.00000
    128     -16.5759      2.00000
    129     -16.5557      2.00000
    130     -16.5540      2.00000
    131     -16.5400      2.00000
    132     -16.5018      2.00000
    133     -16.5001      2.00000
    134     -16.4687      2.00000
    135     -16.4308      2.00000
    136     -16.4304      2.00000
    137     -16.4131      2.00000
    138     -16.3656      2.00000
    139     -16.3572      2.00000
    140     -15.7487      2.00000
    141     -15.6817      2.00000
    142     -15.6702      2.00000
    143     -15.6379      2.00000
    144     -15.5584      2.00000
    145     -15.5037      2.00000
    146     -15.4698      2.00000
    147     -15.4625      2.00000
    148     -15.4392      2.00000
    149     -15.4377      2.00000
    150     -15.4119      2.00000
    151     -15.3827      2.00000
    152     -15.3513      2.00000
    153     -15.3479      2.00000
    154     -15.3457      2.00000
    155     -15.3346      2.00000
    156     -15.3285      2.00000
    157     -15.2938      2.00000
    158     -15.2731      2.00000
    159     -15.2676      2.00000
    160     -15.2380      2.00000
    161     -15.2065      2.00000
    162     -15.1935      2.00000
    163     -15.1903      2.00000
    164     -15.1851      2.00000
    165     -15.1829      2.00000
    166     -15.1623      2.00000
    167     -15.1453      2.00000
    168     -15.1339      2.00000
    169     -15.1277      2.00000
    170     -15.1187      2.00000
    171     -15.1020      2.00000
    172     -15.0995      2.00000
    173     -15.0779      2.00000
    174     -15.0701      2.00000
    175     -15.0695      2.00000
    176     -15.0215      2.00000
    177     -15.0066      2.00000
    178     -15.0046      2.00000
    179     -14.9852      2.00000
    180     -14.9761      2.00000
    181     -14.9723      2.00000
    182     -14.9430      2.00000
    183     -14.9389      2.00000
    184     -14.9334      2.00000
    185     -14.9296      2.00000
    186     -14.9040      2.00000
    187     -14.8789      2.00000
    188     -14.8726      2.00000
    189     -14.8418      2.00000
    190     -14.8392      2.00000
    191     -14.8373      2.00000
    192     -14.7761      2.00000
    193     -14.7717      2.00000
    194     -14.7565      2.00000
    195     -14.6568      2.00000
    196     -14.6408      2.00000
    197     -14.5371      2.00000
    198     -14.4709      2.00000
    199      -6.1914      2.00000
    200      -5.4866      2.00000
    201      -5.2166      2.00000
    202      -5.1764      2.00000
    203      -5.1635      2.00000
    204      -5.1040      2.00000
    205      -5.0171      2.00000
    206      -4.9979      2.00000
    207      -4.9575      2.00000
    208      -4.9085      2.00000
    209      -4.8974      2.00000
    210      -4.8267      2.00000
    211      -4.7768      2.00000
    212      -4.7622      2.00000
    213      -4.6780      2.00000
    214      -4.6714      2.00000
    215      -4.6572      2.00000
    216      -4.6039      2.00000
    217      -4.6024      2.00000
    218      -3.3595      2.00000
    219      -3.3203      2.00000
    220      -3.2840      2.00000
    221      -3.2355      2.00000
    222      -3.1514      2.00000
    223      -3.1008      2.00000
    224      -3.0836      2.00000
    225      -3.0535      2.00000
    226      -3.0513      2.00000
    227      -2.9798      2.00000
    228      -2.9669      2.00000
    229      -2.9571      2.00000
    230      -2.9288      2.00000
    231      -2.9170      2.00000
    232      -2.8988      2.00000
    233      -2.8751      2.00000
    234      -2.8576      2.00000
    235      -2.8523      2.00000
    236      -2.8342      2.00000
    237      -2.8124      2.00000
    238      -2.7975      2.00000
    239      -2.7844      2.00000
    240      -2.7755      2.00000
    241      -2.7657      2.00000
    242      -2.7514      2.00000
    243      -2.7286      2.00000
    244      -2.7114      2.00000
    245      -2.6760      2.00000
    246      -2.6601      2.00000
    247      -2.6439      2.00000
    248      -2.6382      2.00000
    249      -2.6262      2.00000
    250      -2.6171      2.00000
    251      -2.5994      2.00000
    252      -2.5935      2.00000
    253      -2.5502      2.00000
    254      -2.5265      2.00000
    255      -2.5158      2.00000
    256      -2.5115      2.00000
    257      -2.4939      2.00000
    258      -2.4753      2.00000
    259      -2.4625      2.00000
    260      -2.4535      2.00000
    261      -2.3979      2.00000
    262      -2.3835      2.00000
    263      -2.3724      2.00000
    264      -2.3583      2.00000
    265      -2.3529      2.00000
    266      -2.3263      2.00000
    267      -2.3077      2.00000
    268      -2.2946      2.00000
    269      -2.2878      2.00000
    270      -2.2087      2.00000
    271      -2.2041      2.00000
    272      -2.1984      2.00000
    273      -2.1786      2.00000
    274      -2.1747      2.00000
    275      -2.1724      2.00000
    276      -1.9475      2.00000
    277      -1.6405      2.00000
    278      -1.3336      2.00000
    279      -1.2603      2.00000
    280      -1.2424      2.00000
    281      -1.0770      2.00000
    282      -1.0641      2.00000
    283      -1.0102      2.00000
    284      -0.9575      2.00000
    285      -0.9195      2.00000
    286      -0.9151      2.00000
    287      -0.8832      2.00000
    288      -0.8658      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7605      2.00000
    292      -0.7506      2.00000
    293      -0.7173      2.00000
    294      -0.7123      2.00000
    295      -0.6773      2.00000
    296      -0.6505      2.00000
    297      -0.6421      2.00000
    298      -0.6261      2.00000
    299      -0.6085      2.00000
    300      -0.5888      2.00000
    301      -0.5740      2.00000
    302      -0.5641      2.00000
    303      -0.5541      2.00000
    304      -0.5366      2.00000
    305      -0.5183      2.00000
    306      -0.4951      2.00000
    307      -0.4546      2.00000
    308      -0.4364      2.00000
    309      -0.4127      2.00000
    310      -0.4062      2.00000
    311      -0.4017      2.00000
    312      -0.3900      2.00000
    313      -0.3855      2.00000
    314      -0.3763      2.00000
    315      -0.3705      2.00000
    316      -0.3513      2.00000
    317      -0.3203      2.00000
    318      -0.3100      2.00000
    319      -0.2946      2.00000
    320      -0.2839      2.00000
    321      -0.2681      2.00000
    322      -0.2594      2.00000
    323      -0.2313      2.00000
    324      -0.2268      2.00000
    325      -0.1931      2.00000
    326      -0.1846      2.00000
    327      -0.1357      2.00000
    328      -0.1297      2.00000
    329      -0.1203      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0966      2.00000
    333      -0.0758      2.00000
    334      -0.0636      2.00000
    335      -0.0361      2.00000
    336      -0.0069      2.00000
    337       0.0007      2.00000
    338       0.0212      2.00000
    339       0.0597      2.00000
    340       0.0712      2.00000
    341       0.0914      2.00000
    342       0.1460      2.00000
    343       0.1546      2.00000
    344       0.1622      2.00000
    345       0.1743      2.00000
    346       0.2076      2.00000
    347       0.2205      2.00000
    348       0.2272      2.00000
    349       0.2612      2.00000
    350       0.2660      2.00000
    351       0.2711      2.00000
    352       0.2735      2.00000
    353       0.2828      2.00000
    354       0.3083      2.00000
    355       0.3605      2.00000
    356       0.3667      2.00000
    357       0.3740      2.00000
    358       0.3897      2.00000
    359       0.3996      2.00000
    360       0.4308      2.00000
    361       0.4378      2.00000
    362       0.4442      2.00000
    363       0.5065      2.00000
    364       0.5102      2.00000
    365       0.5558      2.00000
    366       0.6335      2.00000
    367       0.6363      2.00000
    368       0.7346      2.00000
    369       0.7666      2.00000
    370       0.7901      2.00000
    371       0.8843      2.00000
    372       0.9075      2.00000
    373       0.9264      2.00000
    374       0.9808      2.00000
    375       0.9974      2.00000
    376       1.0058      2.00000
    377       1.0259      2.00000
    378       1.0328      2.00000
    379       1.0627      2.00000
    380       1.0635      2.00000
    381       1.0901      2.00000
    382       1.1085      2.00000
    383       1.1327      2.00000
    384       1.1545      2.00000
    385       1.1657      2.00000
    386       1.1726      2.00000
    387       1.1887      2.00000
    388       1.1973      2.00000
    389       1.2068      2.00000
    390       1.2294      2.00000
    391       1.2497      2.00000
    392       1.2776      2.00000
    393       1.2817      2.00000
    394       1.3006      2.00000
    395       1.3064      2.00000
    396       1.3093      2.00000
    397       1.3312      2.00000
    398       1.3599      2.00000
    399       1.3971      2.00000
    400       1.4120      2.00000
    401       1.4254      2.00000
    402       1.4383      2.00000
    403       1.4473      2.00000
    404       1.4674      2.00000
    405       1.4701      2.00000
    406       1.4756      2.00000
    407       1.4967      2.00000
    408       1.5107      2.00000
    409       1.5201      2.00000
    410       1.5576      2.00000
    411       1.5652      2.00000
    412       1.5744      2.00000
    413       1.6015      2.00000
    414       1.6108      2.00000
    415       1.6206      2.00000
    416       1.6387      2.00000
    417       1.6584      2.00000
    418       1.6862      2.00000
    419       1.7053      2.00000
    420       1.7230      2.00000
    421       1.7265      2.00000
    422       1.7565      2.00000
    423       1.7624      2.00000
    424       1.8230      2.00000
    425       1.8295      2.00000
    426       1.8436      2.00000
    427       1.8982      2.00000
    428       1.8993      2.00000
    429       1.9248      2.00000
    430       1.9748      2.00000
    431       1.9810      2.00000
    432       1.9944      2.00000
    433       7.0302      0.00000
    434       7.6761      0.00000
    435       7.7364      0.00000
    436       8.1219      0.00000
    437       8.1596      0.00000
    438       8.2573      0.00000
    439       8.3526      0.00000
    440       8.4161      0.00000
    441       8.4311      0.00000
    442       8.4875      0.00000
    443       8.5136      0.00000
    444       8.5507      0.00000
    445       8.5682      0.00000
    446       8.5923      0.00000
    447       8.6107      0.00000
    448       8.6430      0.00000
    449       8.7008      0.00000
    450       8.7081      0.00000
    451       8.7349      0.00000
    452       8.7501      0.00000
    453       8.7718      0.00000
    454       8.8051      0.00000
    455       8.8397      0.00000
    456       8.8545      0.00000
    457       8.8816      0.00000
    458       8.8909      0.00000
    459       8.9211      0.00000
    460       8.9289      0.00000
    461       8.9330      0.00000
    462       8.9380      0.00000
    463       8.9637      0.00000
    464       8.9713      0.00000
    465       8.9878      0.00000
    466       8.9964      0.00000
    467       9.0314      0.00000
    468       9.0481      0.00000
    469       9.0733      0.00000
    470       9.1041      0.00000
    471       9.1334      0.00000
    472       9.1786      0.00000
    473       9.1908      0.00000
    474       9.2102      0.00000
    475       9.2154      0.00000
    476       9.2274      0.00000
    477       9.2324      0.00000
    478       9.2609      0.00000
    479       9.2715      0.00000
    480       9.2904      0.00000
    481       9.2972      0.00000
    482       9.3035      0.00000
    483       9.3128      0.00000
    484       9.3266      0.00000
    485       9.3555      0.00000
    486       9.3813      0.00000
    487       9.3888      0.00000
    488       9.4177      0.00000
    489       9.4308      0.00000
    490       9.4424      0.00000
    491       9.4625      0.00000
    492       9.4669      0.00000
    493       9.4789      0.00000
    494       9.4821      0.00000
    495       9.5045      0.00000
    496       9.5159      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5614      0.00000
    500       9.5849      0.00000
    501       9.6117      0.00000
    502       9.6162      0.00000
    503       9.6249      0.00000
    504       9.6381      0.00000
    505       9.6527      0.00000
    506       9.6625      0.00000
    507       9.6768      0.00000
    508       9.6783      0.00000
    509       9.6887      0.00000
    510       9.7168      0.00000
    511       9.7210      0.00000
    512       9.7321      0.00000
    513       9.7600      0.00000
    514       9.7627      0.00000
    515       9.7792      0.00000
    516       9.7964      0.00000
    517       9.8034      0.00000
    518       9.8075      0.00000
    519       9.8279      0.00000
    520       9.8441      0.00000
    521       9.8489      0.00000
    522       9.8671      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2200      2.00000
      3     -36.1975      2.00000
      4     -36.1596      2.00000
      5     -36.1464      2.00000
      6     -36.0852      2.00000
      7     -36.0596      2.00000
      8     -36.0290      2.00000
      9     -35.9749      2.00000
     10     -35.9549      2.00000
     11     -35.9182      2.00000
     12     -35.8776      2.00000
     13     -35.8545      2.00000
     14     -35.8442      2.00000
     15     -35.8220      2.00000
     16     -35.8133      2.00000
     17     -35.7598      2.00000
     18     -35.7366      2.00000
     19     -35.6858      2.00000
     20     -35.6603      2.00000
     21     -35.6492      2.00000
     22     -35.5899      2.00000
     23     -35.5777      2.00000
     24     -35.5759      2.00000
     25     -35.5038      2.00000
     26     -35.5008      2.00000
     27     -35.4923      2.00000
     28     -35.4724      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6545      2.00000
     32     -18.5745      2.00000
     33     -18.4969      2.00000
     34     -18.4366      2.00000
     35     -18.3558      2.00000
     36     -18.3237      2.00000
     37     -18.2687      2.00000
     38     -18.2409      2.00000
     39     -18.2005      2.00000
     40     -18.1611      2.00000
     41     -18.1041      2.00000
     42     -18.0827      2.00000
     43     -18.0672      2.00000
     44     -18.0514      2.00000
     45     -18.0285      2.00000
     46     -18.0073      2.00000
     47     -17.9755      2.00000
     48     -17.9200      2.00000
     49     -17.8665      2.00000
     50     -17.6250      2.00000
     51     -17.5948      2.00000
     52     -17.5041      2.00000
     53     -17.4857      2.00000
     54     -17.4648      2.00000
     55     -17.4483      2.00000
     56     -17.4293      2.00000
     57     -17.3841      2.00000
     58     -17.3614      2.00000
     59     -17.3307      2.00000
     60     -17.3174      2.00000
     61     -17.3097      2.00000
     62     -17.2781      2.00000
     63     -17.2696      2.00000
     64     -17.2552      2.00000
     65     -17.2354      2.00000
     66     -17.2256      2.00000
     67     -17.2098      2.00000
     68     -17.2047      2.00000
     69     -17.1795      2.00000
     70     -17.1639      2.00000
     71     -17.1573      2.00000
     72     -17.1505      2.00000
     73     -17.1419      2.00000
     74     -17.1334      2.00000
     75     -17.1198      2.00000
     76     -17.1151      2.00000
     77     -17.1066      2.00000
     78     -17.0793      2.00000
     79     -17.0677      2.00000
     80     -17.0588      2.00000
     81     -17.0559      2.00000
     82     -17.0331      2.00000
     83     -17.0294      2.00000
     84     -17.0167      2.00000
     85     -17.0039      2.00000
     86     -16.9900      2.00000
     87     -16.9842      2.00000
     88     -16.9802      2.00000
     89     -16.9711      2.00000
     90     -16.9629      2.00000
     91     -16.9520      2.00000
     92     -16.9434      2.00000
     93     -16.9371      2.00000
     94     -16.9291      2.00000
     95     -16.9182      2.00000
     96     -16.9022      2.00000
     97     -16.8910      2.00000
     98     -16.8809      2.00000
     99     -16.8599      2.00000
    100     -16.8472      2.00000
    101     -16.8440      2.00000
    102     -16.8386      2.00000
    103     -16.8371      2.00000
    104     -16.8243      2.00000
    105     -16.8206      2.00000
    106     -16.8102      2.00000
    107     -16.8008      2.00000
    108     -16.7747      2.00000
    109     -16.7695      2.00000
    110     -16.7661      2.00000
    111     -16.7515      2.00000
    112     -16.7420      2.00000
    113     -16.7339      2.00000
    114     -16.7254      2.00000
    115     -16.7183      2.00000
    116     -16.7148      2.00000
    117     -16.7054      2.00000
    118     -16.6828      2.00000
    119     -16.6664      2.00000
    120     -16.6557      2.00000
    121     -16.6312      2.00000
    122     -16.6284      2.00000
    123     -16.6109      2.00000
    124     -16.6064      2.00000
    125     -16.6016      2.00000
    126     -16.5879      2.00000
    127     -16.5851      2.00000
    128     -16.5734      2.00000
    129     -16.5598      2.00000
    130     -16.5510      2.00000
    131     -16.5387      2.00000
    132     -16.5146      2.00000
    133     -16.4875      2.00000
    134     -16.4745      2.00000
    135     -16.4446      2.00000
    136     -16.4161      2.00000
    137     -16.3973      2.00000
    138     -16.3787      2.00000
    139     -16.3604      2.00000
    140     -15.7451      2.00000
    141     -15.6915      2.00000
    142     -15.6733      2.00000
    143     -15.5999      2.00000
    144     -15.5505      2.00000
    145     -15.5131      2.00000
    146     -15.4937      2.00000
    147     -15.4765      2.00000
    148     -15.4367      2.00000
    149     -15.4167      2.00000
    150     -15.4091      2.00000
    151     -15.3898      2.00000
    152     -15.3785      2.00000
    153     -15.3571      2.00000
    154     -15.3385      2.00000
    155     -15.3245      2.00000
    156     -15.3135      2.00000
    157     -15.2884      2.00000
    158     -15.2745      2.00000
    159     -15.2606      2.00000
    160     -15.2371      2.00000
    161     -15.2206      2.00000
    162     -15.2150      2.00000
    163     -15.2007      2.00000
    164     -15.1890      2.00000
    165     -15.1796      2.00000
    166     -15.1559      2.00000
    167     -15.1516      2.00000
    168     -15.1445      2.00000
    169     -15.1280      2.00000
    170     -15.1207      2.00000
    171     -15.0974      2.00000
    172     -15.0813      2.00000
    173     -15.0707      2.00000
    174     -15.0639      2.00000
    175     -15.0591      2.00000
    176     -15.0513      2.00000
    177     -15.0259      2.00000
    178     -15.0138      2.00000
    179     -15.0072      2.00000
    180     -14.9801      2.00000
    181     -14.9648      2.00000
    182     -14.9565      2.00000
    183     -14.9407      2.00000
    184     -14.9273      2.00000
    185     -14.9011      2.00000
    186     -14.8982      2.00000
    187     -14.8775      2.00000
    188     -14.8655      2.00000
    189     -14.8432      2.00000
    190     -14.8388      2.00000
    191     -14.8048      2.00000
    192     -14.7852      2.00000
    193     -14.7690      2.00000
    194     -14.7475      2.00000
    195     -14.6423      2.00000
    196     -14.6307      2.00000
    197     -14.5259      2.00000
    198     -14.4753      2.00000
    199      -6.2019      2.00000
    200      -5.3760      2.00000
    201      -5.2774      2.00000
    202      -5.1910      2.00000
    203      -5.1268      2.00000
    204      -5.0489      2.00000
    205      -5.0294      2.00000
    206      -4.9995      2.00000
    207      -4.9504      2.00000
    208      -4.9149      2.00000
    209      -4.9071      2.00000
    210      -4.8247      2.00000
    211      -4.8025      2.00000
    212      -4.7800      2.00000
    213      -4.7150      2.00000
    214      -4.6853      2.00000
    215      -4.6670      2.00000
    216      -4.6148      2.00000
    217      -4.5473      2.00000
    218      -3.5735      2.00000
    219      -3.4366      2.00000
    220      -3.3349      2.00000
    221      -3.2514      2.00000
    222      -3.1602      2.00000
    223      -3.1490      2.00000
    224      -3.1208      2.00000
    225      -3.1050      2.00000
    226      -3.0732      2.00000
    227      -3.0299      2.00000
    228      -3.0030      2.00000
    229      -2.9778      2.00000
    230      -2.9753      2.00000
    231      -2.9500      2.00000
    232      -2.9217      2.00000
    233      -2.9076      2.00000
    234      -2.8720      2.00000
    235      -2.8445      2.00000
    236      -2.8275      2.00000
    237      -2.8133      2.00000
    238      -2.7984      2.00000
    239      -2.7668      2.00000
    240      -2.7604      2.00000
    241      -2.7507      2.00000
    242      -2.7409      2.00000
    243      -2.7178      2.00000
    244      -2.7044      2.00000
    245      -2.6828      2.00000
    246      -2.6695      2.00000
    247      -2.6479      2.00000
    248      -2.6219      2.00000
    249      -2.6099      2.00000
    250      -2.6029      2.00000
    251      -2.5844      2.00000
    252      -2.5600      2.00000
    253      -2.5432      2.00000
    254      -2.5313      2.00000
    255      -2.5192      2.00000
    256      -2.5150      2.00000
    257      -2.4950      2.00000
    258      -2.4497      2.00000
    259      -2.4315      2.00000
    260      -2.4011      2.00000
    261      -2.3888      2.00000
    262      -2.3831      2.00000
    263      -2.3662      2.00000
    264      -2.3320      2.00000
    265      -2.3121      2.00000
    266      -2.2880      2.00000
    267      -2.2648      2.00000
    268      -2.2430      2.00000
    269      -2.2279      2.00000
    270      -2.2216      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1260      2.00000
    274      -2.0991      2.00000
    275      -2.0662      2.00000
    276      -1.9476      2.00000
    277      -1.6344      2.00000
    278      -1.3121      2.00000
    279      -1.1958      2.00000
    280      -1.0784      2.00000
    281      -1.0688      2.00000
    282      -1.0143      2.00000
    283      -0.9717      2.00000
    284      -0.9459      2.00000
    285      -0.9172      2.00000
    286      -0.8674      2.00000
    287      -0.8255      2.00000
    288      -0.8104      2.00000
    289      -0.8087      2.00000
    290      -0.7737      2.00000
    291      -0.7691      2.00000
    292      -0.7421      2.00000
    293      -0.7168      2.00000
    294      -0.7116      2.00000
    295      -0.6754      2.00000
    296      -0.6644      2.00000
    297      -0.6582      2.00000
    298      -0.6316      2.00000
    299      -0.6154      2.00000
    300      -0.6028      2.00000
    301      -0.5899      2.00000
    302      -0.5738      2.00000
    303      -0.5537      2.00000
    304      -0.5285      2.00000
    305      -0.5131      2.00000
    306      -0.4889      2.00000
    307      -0.4829      2.00000
    308      -0.4537      2.00000
    309      -0.4457      2.00000
    310      -0.4234      2.00000
    311      -0.3952      2.00000
    312      -0.3944      2.00000
    313      -0.3686      2.00000
    314      -0.3657      2.00000
    315      -0.3553      2.00000
    316      -0.3288      2.00000
    317      -0.3205      2.00000
    318      -0.3144      2.00000
    319      -0.3047      2.00000
    320      -0.2951      2.00000
    321      -0.2627      2.00000
    322      -0.2435      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2178      2.00000
    326      -0.2052      2.00000
    327      -0.1796      2.00000
    328      -0.1591      2.00000
    329      -0.1524      2.00000
    330      -0.1332      2.00000
    331      -0.1267      2.00000
    332      -0.1071      2.00000
    333      -0.0750      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0030      2.00000
    338       0.0111      2.00000
    339       0.0332      2.00000
    340       0.0414      2.00000
    341       0.0531      2.00000
    342       0.0803      2.00000
    343       0.0922      2.00000
    344       0.1124      2.00000
    345       0.1516      2.00000
    346       0.1571      2.00000
    347       0.1956      2.00000
    348       0.2057      2.00000
    349       0.2171      2.00000
    350       0.2309      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2918      2.00000
    354       0.3220      2.00000
    355       0.3275      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4134      2.00000
    359       0.4463      2.00000
    360       0.4608      2.00000
    361       0.4761      2.00000
    362       0.5142      2.00000
    363       0.5352      2.00000
    364       0.5709      2.00000
    365       0.6215      2.00000
    366       0.6712      2.00000
    367       0.6902      2.00000
    368       0.7060      2.00000
    369       0.7120      2.00000
    370       0.7405      2.00000
    371       0.8229      2.00000
    372       0.8960      2.00000
    373       0.9173      2.00000
    374       0.9533      2.00000
    375       0.9809      2.00000
    376       0.9853      2.00000
    377       1.0444      2.00000
    378       1.0660      2.00000
    379       1.0672      2.00000
    380       1.0873      2.00000
    381       1.1111      2.00000
    382       1.1211      2.00000
    383       1.1333      2.00000
    384       1.1681      2.00000
    385       1.1954      2.00000
    386       1.2108      2.00000
    387       1.2176      2.00000
    388       1.2366      2.00000
    389       1.2473      2.00000
    390       1.2621      2.00000
    391       1.2702      2.00000
    392       1.2813      2.00000
    393       1.2951      2.00000
    394       1.3165      2.00000
    395       1.3205      2.00000
    396       1.3271      2.00000
    397       1.3479      2.00000
    398       1.3682      2.00000
    399       1.3921      2.00000
    400       1.4021      2.00000
    401       1.4071      2.00000
    402       1.4230      2.00000
    403       1.4410      2.00000
    404       1.4519      2.00000
    405       1.4593      2.00000
    406       1.4596      2.00000
    407       1.4841      2.00000
    408       1.4985      2.00000
    409       1.5069      2.00000
    410       1.5146      2.00000
    411       1.5559      2.00000
    412       1.5594      2.00000
    413       1.5819      2.00000
    414       1.5850      2.00000
    415       1.6001      2.00000
    416       1.6145      2.00000
    417       1.6239      2.00000
    418       1.6447      2.00000
    419       1.6766      2.00000
    420       1.7074      2.00000
    421       1.7218      2.00000
    422       1.7419      2.00000
    423       1.7468      2.00000
    424       1.7599      2.00000
    425       1.7673      2.00000
    426       1.7978      2.00000
    427       1.8281      2.00000
    428       1.8819      2.00000
    429       1.9218      2.00000
    430       1.9328      2.00000
    431       1.9936      2.00000
    432       2.0284      2.00000
    433       7.6117      0.00000
    434       7.9575      0.00000
    435       8.0494      0.00000
    436       8.1073      0.00000
    437       8.1913      0.00000
    438       8.2179      0.00000
    439       8.2924      0.00000
    440       8.3914      0.00000
    441       8.4105      0.00000
    442       8.4512      0.00000
    443       8.4768      0.00000
    444       8.5124      0.00000
    445       8.5444      0.00000
    446       8.5989      0.00000
    447       8.6069      0.00000
    448       8.6458      0.00000
    449       8.6527      0.00000
    450       8.6724      0.00000
    451       8.7013      0.00000
    452       8.7512      0.00000
    453       8.7705      0.00000
    454       8.8011      0.00000
    455       8.8064      0.00000
    456       8.8202      0.00000
    457       8.8476      0.00000
    458       8.8658      0.00000
    459       8.8878      0.00000
    460       8.9159      0.00000
    461       8.9211      0.00000
    462       8.9685      0.00000
    463       8.9875      0.00000
    464       9.0000      0.00000
    465       9.0178      0.00000
    466       9.0540      0.00000
    467       9.0789      0.00000
    468       9.0880      0.00000
    469       9.1094      0.00000
    470       9.1219      0.00000
    471       9.1496      0.00000
    472       9.1516      0.00000
    473       9.1607      0.00000
    474       9.1722      0.00000
    475       9.2026      0.00000
    476       9.2123      0.00000
    477       9.2423      0.00000
    478       9.2526      0.00000
    479       9.2618      0.00000
    480       9.2795      0.00000
    481       9.2888      0.00000
    482       9.2909      0.00000
    483       9.3059      0.00000
    484       9.3276      0.00000
    485       9.3452      0.00000
    486       9.3586      0.00000
    487       9.3633      0.00000
    488       9.3815      0.00000
    489       9.3915      0.00000
    490       9.4088      0.00000
    491       9.4302      0.00000
    492       9.4383      0.00000
    493       9.4474      0.00000
    494       9.4657      0.00000
    495       9.4978      0.00000
    496       9.5020      0.00000
    497       9.5196      0.00000
    498       9.5380      0.00000
    499       9.5423      0.00000
    500       9.5664      0.00000
    501       9.5759      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5969      0.00000
    505       9.6167      0.00000
    506       9.6316      0.00000
    507       9.6475      0.00000
    508       9.6593      0.00000
    509       9.6704      0.00000
    510       9.6768      0.00000
    511       9.6913      0.00000
    512       9.7032      0.00000
    513       9.7106      0.00000
    514       9.7359      0.00000
    515       9.7507      0.00000
    516       9.7602      0.00000
    517       9.7924      0.00000
    518       9.8092      0.00000
    519       9.8197      0.00000
    520       9.8319      0.00000
    521       9.8510      0.00000
    522       9.8694      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2200      2.00000
      3     -36.1975      2.00000
      4     -36.1596      2.00000
      5     -36.1464      2.00000
      6     -36.0852      2.00000
      7     -36.0596      2.00000
      8     -36.0290      2.00000
      9     -35.9749      2.00000
     10     -35.9549      2.00000
     11     -35.9182      2.00000
     12     -35.8776      2.00000
     13     -35.8545      2.00000
     14     -35.8442      2.00000
     15     -35.8220      2.00000
     16     -35.8133      2.00000
     17     -35.7598      2.00000
     18     -35.7366      2.00000
     19     -35.6858      2.00000
     20     -35.6603      2.00000
     21     -35.6492      2.00000
     22     -35.5899      2.00000
     23     -35.5777      2.00000
     24     -35.5759      2.00000
     25     -35.5038      2.00000
     26     -35.5008      2.00000
     27     -35.4923      2.00000
     28     -35.4724      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6533      2.00000
     32     -18.5407      2.00000
     33     -18.5324      2.00000
     34     -18.4251      2.00000
     35     -18.3788      2.00000
     36     -18.3197      2.00000
     37     -18.2567      2.00000
     38     -18.2511      2.00000
     39     -18.1979      2.00000
     40     -18.1666      2.00000
     41     -18.0979      2.00000
     42     -18.0843      2.00000
     43     -18.0664      2.00000
     44     -18.0554      2.00000
     45     -18.0287      2.00000
     46     -18.0033      2.00000
     47     -17.9762      2.00000
     48     -17.9274      2.00000
     49     -17.8654      2.00000
     50     -17.6056      2.00000
     51     -17.5748      2.00000
     52     -17.5169      2.00000
     53     -17.4988      2.00000
     54     -17.4443      2.00000
     55     -17.4237      2.00000
     56     -17.4133      2.00000
     57     -17.4076      2.00000
     58     -17.3615      2.00000
     59     -17.3566      2.00000
     60     -17.3271      2.00000
     61     -17.3170      2.00000
     62     -17.2946      2.00000
     63     -17.2638      2.00000
     64     -17.2528      2.00000
     65     -17.2365      2.00000
     66     -17.2210      2.00000
     67     -17.2126      2.00000
     68     -17.2063      2.00000
     69     -17.1983      2.00000
     70     -17.1628      2.00000
     71     -17.1511      2.00000
     72     -17.1424      2.00000
     73     -17.1353      2.00000
     74     -17.1215      2.00000
     75     -17.1188      2.00000
     76     -17.1095      2.00000
     77     -17.0954      2.00000
     78     -17.0896      2.00000
     79     -17.0756      2.00000
     80     -17.0671      2.00000
     81     -17.0444      2.00000
     82     -17.0388      2.00000
     83     -17.0309      2.00000
     84     -17.0184      2.00000
     85     -17.0055      2.00000
     86     -17.0001      2.00000
     87     -16.9913      2.00000
     88     -16.9803      2.00000
     89     -16.9681      2.00000
     90     -16.9642      2.00000
     91     -16.9481      2.00000
     92     -16.9463      2.00000
     93     -16.9338      2.00000
     94     -16.9254      2.00000
     95     -16.9130      2.00000
     96     -16.8957      2.00000
     97     -16.8913      2.00000
     98     -16.8850      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8431      2.00000
    102     -16.8416      2.00000
    103     -16.8365      2.00000
    104     -16.8267      2.00000
    105     -16.8163      2.00000
    106     -16.8107      2.00000
    107     -16.7971      2.00000
    108     -16.7730      2.00000
    109     -16.7665      2.00000
    110     -16.7533      2.00000
    111     -16.7486      2.00000
    112     -16.7429      2.00000
    113     -16.7327      2.00000
    114     -16.7208      2.00000
    115     -16.7147      2.00000
    116     -16.7095      2.00000
    117     -16.7036      2.00000
    118     -16.6937      2.00000
    119     -16.6765      2.00000
    120     -16.6524      2.00000
    121     -16.6391      2.00000
    122     -16.6275      2.00000
    123     -16.6160      2.00000
    124     -16.6051      2.00000
    125     -16.5958      2.00000
    126     -16.5916      2.00000
    127     -16.5850      2.00000
    128     -16.5679      2.00000
    129     -16.5551      2.00000
    130     -16.5528      2.00000
    131     -16.5366      2.00000
    132     -16.5137      2.00000
    133     -16.4930      2.00000
    134     -16.4705      2.00000
    135     -16.4430      2.00000
    136     -16.4103      2.00000
    137     -16.3994      2.00000
    138     -16.3850      2.00000
    139     -16.3556      2.00000
    140     -15.7278      2.00000
    141     -15.6804      2.00000
    142     -15.6676      2.00000
    143     -15.6116      2.00000
    144     -15.5539      2.00000
    145     -15.5064      2.00000
    146     -15.4914      2.00000
    147     -15.4882      2.00000
    148     -15.4479      2.00000
    149     -15.4324      2.00000
    150     -15.4266      2.00000
    151     -15.3864      2.00000
    152     -15.3605      2.00000
    153     -15.3589      2.00000
    154     -15.3447      2.00000
    155     -15.3347      2.00000
    156     -15.3141      2.00000
    157     -15.2847      2.00000
    158     -15.2776      2.00000
    159     -15.2624      2.00000
    160     -15.2292      2.00000
    161     -15.2143      2.00000
    162     -15.2123      2.00000
    163     -15.1938      2.00000
    164     -15.1871      2.00000
    165     -15.1841      2.00000
    166     -15.1611      2.00000
    167     -15.1531      2.00000
    168     -15.1433      2.00000
    169     -15.1227      2.00000
    170     -15.1159      2.00000
    171     -15.1068      2.00000
    172     -15.0847      2.00000
    173     -15.0663      2.00000
    174     -15.0629      2.00000
    175     -15.0570      2.00000
    176     -15.0553      2.00000
    177     -15.0166      2.00000
    178     -15.0149      2.00000
    179     -15.0069      2.00000
    180     -14.9767      2.00000
    181     -14.9664      2.00000
    182     -14.9532      2.00000
    183     -14.9435      2.00000
    184     -14.9218      2.00000
    185     -14.9034      2.00000
    186     -14.9022      2.00000
    187     -14.8801      2.00000
    188     -14.8612      2.00000
    189     -14.8474      2.00000
    190     -14.8404      2.00000
    191     -14.8033      2.00000
    192     -14.7819      2.00000
    193     -14.7724      2.00000
    194     -14.7455      2.00000
    195     -14.6426      2.00000
    196     -14.6312      2.00000
    197     -14.5261      2.00000
    198     -14.4753      2.00000
    199      -6.1993      2.00000
    200      -5.3660      2.00000
    201      -5.2763      2.00000
    202      -5.2116      2.00000
    203      -5.1307      2.00000
    204      -5.0461      2.00000
    205      -5.0198      2.00000
    206      -4.9974      2.00000
    207      -4.9460      2.00000
    208      -4.9200      2.00000
    209      -4.9099      2.00000
    210      -4.8183      2.00000
    211      -4.8025      2.00000
    212      -4.7800      2.00000
    213      -4.7088      2.00000
    214      -4.6877      2.00000
    215      -4.6691      2.00000
    216      -4.6177      2.00000
    217      -4.5489      2.00000
    218      -3.5584      2.00000
    219      -3.4031      2.00000
    220      -3.2913      2.00000
    221      -3.2587      2.00000
    222      -3.1871      2.00000
    223      -3.1514      2.00000
    224      -3.1353      2.00000
    225      -3.1121      2.00000
    226      -3.0731      2.00000
    227      -3.0371      2.00000
    228      -3.0106      2.00000
    229      -2.9776      2.00000
    230      -2.9681      2.00000
    231      -2.9648      2.00000
    232      -2.9560      2.00000
    233      -2.9177      2.00000
    234      -2.8856      2.00000
    235      -2.8782      2.00000
    236      -2.8315      2.00000
    237      -2.8071      2.00000
    238      -2.7939      2.00000
    239      -2.7684      2.00000
    240      -2.7580      2.00000
    241      -2.7412      2.00000
    242      -2.7228      2.00000
    243      -2.7151      2.00000
    244      -2.7054      2.00000
    245      -2.6885      2.00000
    246      -2.6834      2.00000
    247      -2.6614      2.00000
    248      -2.6401      2.00000
    249      -2.6280      2.00000
    250      -2.5988      2.00000
    251      -2.5825      2.00000
    252      -2.5517      2.00000
    253      -2.5376      2.00000
    254      -2.5307      2.00000
    255      -2.5068      2.00000
    256      -2.4965      2.00000
    257      -2.4857      2.00000
    258      -2.4521      2.00000
    259      -2.4191      2.00000
    260      -2.4021      2.00000
    261      -2.3879      2.00000
    262      -2.3697      2.00000
    263      -2.3667      2.00000
    264      -2.3337      2.00000
    265      -2.2950      2.00000
    266      -2.2842      2.00000
    267      -2.2789      2.00000
    268      -2.2359      2.00000
    269      -2.2261      2.00000
    270      -2.2169      2.00000
    271      -2.1742      2.00000
    272      -2.1460      2.00000
    273      -2.1236      2.00000
    274      -2.1014      2.00000
    275      -2.0665      2.00000
    276      -1.9479      2.00000
    277      -1.6344      2.00000
    278      -1.2424      2.00000
    279      -1.1898      2.00000
    280      -1.1070      2.00000
    281      -1.0835      2.00000
    282      -1.0217      2.00000
    283      -0.9638      2.00000
    284      -0.9455      2.00000
    285      -0.9244      2.00000
    286      -0.8668      2.00000
    287      -0.8473      2.00000
    288      -0.8157      2.00000
    289      -0.8101      2.00000
    290      -0.7870      2.00000
    291      -0.7649      2.00000
    292      -0.7356      2.00000
    293      -0.7221      2.00000
    294      -0.7090      2.00000
    295      -0.6931      2.00000
    296      -0.6815      2.00000
    297      -0.6450      2.00000
    298      -0.6204      2.00000
    299      -0.6183      2.00000
    300      -0.6045      2.00000
    301      -0.5763      2.00000
    302      -0.5669      2.00000
    303      -0.5557      2.00000
    304      -0.5296      2.00000
    305      -0.5252      2.00000
    306      -0.4883      2.00000
    307      -0.4697      2.00000
    308      -0.4648      2.00000
    309      -0.4573      2.00000
    310      -0.4300      2.00000
    311      -0.4100      2.00000
    312      -0.4021      2.00000
    313      -0.3676      2.00000
    314      -0.3634      2.00000
    315      -0.3505      2.00000
    316      -0.3336      2.00000
    317      -0.3225      2.00000
    318      -0.3141      2.00000
    319      -0.2975      2.00000
    320      -0.2787      2.00000
    321      -0.2755      2.00000
    322      -0.2440      2.00000
    323      -0.2408      2.00000
    324      -0.2380      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1730      2.00000
    328      -0.1556      2.00000
    329      -0.1375      2.00000
    330      -0.1366      2.00000
    331      -0.1314      2.00000
    332      -0.1168      2.00000
    333      -0.0731      2.00000
    334      -0.0594      2.00000
    335      -0.0358      2.00000
    336      -0.0210      2.00000
    337      -0.0039      2.00000
    338       0.0009      2.00000
    339       0.0269      2.00000
    340       0.0416      2.00000
    341       0.0611      2.00000
    342       0.0757      2.00000
    343       0.0878      2.00000
    344       0.1275      2.00000
    345       0.1575      2.00000
    346       0.1754      2.00000
    347       0.1777      2.00000
    348       0.2063      2.00000
    349       0.2231      2.00000
    350       0.2383      2.00000
    351       0.2541      2.00000
    352       0.2724      2.00000
    353       0.3021      2.00000
    354       0.3209      2.00000
    355       0.3305      2.00000
    356       0.3659      2.00000
    357       0.3919      2.00000
    358       0.4159      2.00000
    359       0.4393      2.00000
    360       0.4623      2.00000
    361       0.4833      2.00000
    362       0.5078      2.00000
    363       0.5320      2.00000
    364       0.5668      2.00000
    365       0.6242      2.00000
    366       0.6748      2.00000
    367       0.6853      2.00000
    368       0.7061      2.00000
    369       0.7085      2.00000
    370       0.7700      2.00000
    371       0.8247      2.00000
    372       0.8750      2.00000
    373       0.9248      2.00000
    374       0.9636      2.00000
    375       0.9903      2.00000
    376       1.0117      2.00000
    377       1.0417      2.00000
    378       1.0579      2.00000
    379       1.0786      2.00000
    380       1.0862      2.00000
    381       1.1159      2.00000
    382       1.1199      2.00000
    383       1.1371      2.00000
    384       1.1627      2.00000
    385       1.1865      2.00000
    386       1.1978      2.00000
    387       1.2151      2.00000
    388       1.2344      2.00000
    389       1.2567      2.00000
    390       1.2628      2.00000
    391       1.2740      2.00000
    392       1.2851      2.00000
    393       1.2917      2.00000
    394       1.3150      2.00000
    395       1.3275      2.00000
    396       1.3385      2.00000
    397       1.3574      2.00000
    398       1.3732      2.00000
    399       1.3972      2.00000
    400       1.4000      2.00000
    401       1.4084      2.00000
    402       1.4194      2.00000
    403       1.4309      2.00000
    404       1.4426      2.00000
    405       1.4627      2.00000
    406       1.4731      2.00000
    407       1.4776      2.00000
    408       1.4863      2.00000
    409       1.4955      2.00000
    410       1.5035      2.00000
    411       1.5444      2.00000
    412       1.5549      2.00000
    413       1.5728      2.00000
    414       1.5841      2.00000
    415       1.5982      2.00000
    416       1.6163      2.00000
    417       1.6270      2.00000
    418       1.6692      2.00000
    419       1.6778      2.00000
    420       1.7124      2.00000
    421       1.7272      2.00000
    422       1.7319      2.00000
    423       1.7439      2.00000
    424       1.7574      2.00000
    425       1.7731      2.00000
    426       1.7990      2.00000
    427       1.8282      2.00000
    428       1.8835      2.00000
    429       1.9162      2.00000
    430       1.9353      2.00000
    431       1.9960      2.00000
    432       2.0290      2.00000
    433       7.6359      0.00000
    434       7.9540      0.00000
    435       8.0699      0.00000
    436       8.1179      0.00000
    437       8.1584      0.00000
    438       8.1946      0.00000
    439       8.3079      0.00000
    440       8.3935      0.00000
    441       8.4021      0.00000
    442       8.4377      0.00000
    443       8.4667      0.00000
    444       8.4889      0.00000
    445       8.5235      0.00000
    446       8.5720      0.00000
    447       8.6104      0.00000
    448       8.6156      0.00000
    449       8.6478      0.00000
    450       8.7064      0.00000
    451       8.7376      0.00000
    452       8.7719      0.00000
    453       8.7881      0.00000
    454       8.7995      0.00000
    455       8.8147      0.00000
    456       8.8307      0.00000
    457       8.8540      0.00000
    458       8.9015      0.00000
    459       8.9161      0.00000
    460       8.9178      0.00000
    461       8.9469      0.00000
    462       8.9540      0.00000
    463       8.9754      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0448      0.00000
    467       9.0700      0.00000
    468       9.0791      0.00000
    469       9.1034      0.00000
    470       9.1174      0.00000
    471       9.1252      0.00000
    472       9.1402      0.00000
    473       9.1610      0.00000
    474       9.1809      0.00000
    475       9.1943      0.00000
    476       9.2047      0.00000
    477       9.2405      0.00000
    478       9.2433      0.00000
    479       9.2562      0.00000
    480       9.2826      0.00000
    481       9.2857      0.00000
    482       9.2975      0.00000
    483       9.3151      0.00000
    484       9.3299      0.00000
    485       9.3393      0.00000
    486       9.3461      0.00000
    487       9.3598      0.00000
    488       9.3764      0.00000
    489       9.3840      0.00000
    490       9.4064      0.00000
    491       9.4266      0.00000
    492       9.4516      0.00000
    493       9.4594      0.00000
    494       9.4685      0.00000
    495       9.4846      0.00000
    496       9.5017      0.00000
    497       9.5150      0.00000
    498       9.5273      0.00000
    499       9.5441      0.00000
    500       9.5507      0.00000
    501       9.5715      0.00000
    502       9.5808      0.00000
    503       9.5860      0.00000
    504       9.5961      0.00000
    505       9.6139      0.00000
    506       9.6227      0.00000
    507       9.6409      0.00000
    508       9.6530      0.00000
    509       9.6546      0.00000
    510       9.6724      0.00000
    511       9.6842      0.00000
    512       9.6929      0.00000
    513       9.7136      0.00000
    514       9.7336      0.00000
    515       9.7556      0.00000
    516       9.7746      0.00000
    517       9.7911      0.00000
    518       9.7955      0.00000
    519       9.8021      0.00000
    520       9.8380      0.00000
    521       9.8529      0.00000
    522       9.8563      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2200      2.00000
      3     -36.1975      2.00000
      4     -36.1596      2.00000
      5     -36.1464      2.00000
      6     -36.0852      2.00000
      7     -36.0596      2.00000
      8     -36.0290      2.00000
      9     -35.9749      2.00000
     10     -35.9549      2.00000
     11     -35.9182      2.00000
     12     -35.8776      2.00000
     13     -35.8545      2.00000
     14     -35.8442      2.00000
     15     -35.8220      2.00000
     16     -35.8133      2.00000
     17     -35.7598      2.00000
     18     -35.7366      2.00000
     19     -35.6858      2.00000
     20     -35.6603      2.00000
     21     -35.6492      2.00000
     22     -35.5899      2.00000
     23     -35.5777      2.00000
     24     -35.5759      2.00000
     25     -35.5038      2.00000
     26     -35.5008      2.00000
     27     -35.4923      2.00000
     28     -35.4724      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6408      2.00000
     32     -18.5462      2.00000
     33     -18.5288      2.00000
     34     -18.4406      2.00000
     35     -18.3482      2.00000
     36     -18.3208      2.00000
     37     -18.2691      2.00000
     38     -18.2401      2.00000
     39     -18.2018      2.00000
     40     -18.1687      2.00000
     41     -18.1188      2.00000
     42     -18.0845      2.00000
     43     -18.0821      2.00000
     44     -18.0601      2.00000
     45     -18.0295      2.00000
     46     -18.0012      2.00000
     47     -17.9809      2.00000
     48     -17.9272      2.00000
     49     -17.8631      2.00000
     50     -17.6226      2.00000
     51     -17.5414      2.00000
     52     -17.5057      2.00000
     53     -17.4937      2.00000
     54     -17.4839      2.00000
     55     -17.4513      2.00000
     56     -17.3912      2.00000
     57     -17.3709      2.00000
     58     -17.3448      2.00000
     59     -17.3321      2.00000
     60     -17.3217      2.00000
     61     -17.3027      2.00000
     62     -17.2927      2.00000
     63     -17.2786      2.00000
     64     -17.2693      2.00000
     65     -17.2446      2.00000
     66     -17.2347      2.00000
     67     -17.2124      2.00000
     68     -17.2075      2.00000
     69     -17.1932      2.00000
     70     -17.1713      2.00000
     71     -17.1634      2.00000
     72     -17.1434      2.00000
     73     -17.1338      2.00000
     74     -17.1255      2.00000
     75     -17.1117      2.00000
     76     -17.1104      2.00000
     77     -17.0969      2.00000
     78     -17.0765      2.00000
     79     -17.0736      2.00000
     80     -17.0602      2.00000
     81     -17.0522      2.00000
     82     -17.0388      2.00000
     83     -17.0360      2.00000
     84     -17.0183      2.00000
     85     -17.0098      2.00000
     86     -16.9922      2.00000
     87     -16.9850      2.00000
     88     -16.9771      2.00000
     89     -16.9682      2.00000
     90     -16.9622      2.00000
     91     -16.9589      2.00000
     92     -16.9446      2.00000
     93     -16.9402      2.00000
     94     -16.9234      2.00000
     95     -16.9084      2.00000
     96     -16.8995      2.00000
     97     -16.8876      2.00000
     98     -16.8834      2.00000
     99     -16.8717      2.00000
    100     -16.8622      2.00000
    101     -16.8503      2.00000
    102     -16.8436      2.00000
    103     -16.8322      2.00000
    104     -16.8257      2.00000
    105     -16.8201      2.00000
    106     -16.8141      2.00000
    107     -16.7877      2.00000
    108     -16.7741      2.00000
    109     -16.7651      2.00000
    110     -16.7568      2.00000
    111     -16.7456      2.00000
    112     -16.7431      2.00000
    113     -16.7298      2.00000
    114     -16.7217      2.00000
    115     -16.7163      2.00000
    116     -16.7136      2.00000
    117     -16.7082      2.00000
    118     -16.6888      2.00000
    119     -16.6699      2.00000
    120     -16.6413      2.00000
    121     -16.6395      2.00000
    122     -16.6308      2.00000
    123     -16.6173      2.00000
    124     -16.6077      2.00000
    125     -16.5990      2.00000
    126     -16.5875      2.00000
    127     -16.5859      2.00000
    128     -16.5750      2.00000
    129     -16.5531      2.00000
    130     -16.5489      2.00000
    131     -16.5400      2.00000
    132     -16.5169      2.00000
    133     -16.4871      2.00000
    134     -16.4688      2.00000
    135     -16.4485      2.00000
    136     -16.4126      2.00000
    137     -16.3989      2.00000
    138     -16.3809      2.00000
    139     -16.3574      2.00000
    140     -15.7567      2.00000
    141     -15.6780      2.00000
    142     -15.6436      2.00000
    143     -15.6029      2.00000
    144     -15.5563      2.00000
    145     -15.5090      2.00000
    146     -15.4935      2.00000
    147     -15.4847      2.00000
    148     -15.4549      2.00000
    149     -15.4383      2.00000
    150     -15.4046      2.00000
    151     -15.3778      2.00000
    152     -15.3601      2.00000
    153     -15.3465      2.00000
    154     -15.3437      2.00000
    155     -15.3362      2.00000
    156     -15.3163      2.00000
    157     -15.2890      2.00000
    158     -15.2702      2.00000
    159     -15.2602      2.00000
    160     -15.2420      2.00000
    161     -15.2262      2.00000
    162     -15.2134      2.00000
    163     -15.1928      2.00000
    164     -15.1913      2.00000
    165     -15.1861      2.00000
    166     -15.1584      2.00000
    167     -15.1477      2.00000
    168     -15.1450      2.00000
    169     -15.1337      2.00000
    170     -15.1229      2.00000
    171     -15.0964      2.00000
    172     -15.0850      2.00000
    173     -15.0723      2.00000
    174     -15.0609      2.00000
    175     -15.0553      2.00000
    176     -15.0534      2.00000
    177     -15.0208      2.00000
    178     -15.0157      2.00000
    179     -15.0108      2.00000
    180     -14.9769      2.00000
    181     -14.9710      2.00000
    182     -14.9520      2.00000
    183     -14.9373      2.00000
    184     -14.9274      2.00000
    185     -14.9004      2.00000
    186     -14.8971      2.00000
    187     -14.8841      2.00000
    188     -14.8647      2.00000
    189     -14.8426      2.00000
    190     -14.8396      2.00000
    191     -14.8055      2.00000
    192     -14.7802      2.00000
    193     -14.7731      2.00000
    194     -14.7467      2.00000
    195     -14.6418      2.00000
    196     -14.6307      2.00000
    197     -14.5259      2.00000
    198     -14.4753      2.00000
    199      -6.1926      2.00000
    200      -5.3944      2.00000
    201      -5.2717      2.00000
    202      -5.1775      2.00000
    203      -5.1441      2.00000
    204      -5.0436      2.00000
    205      -5.0150      2.00000
    206      -5.0049      2.00000
    207      -4.9494      2.00000
    208      -4.9203      2.00000
    209      -4.9066      2.00000
    210      -4.8214      2.00000
    211      -4.7952      2.00000
    212      -4.7903      2.00000
    213      -4.7083      2.00000
    214      -4.6907      2.00000
    215      -4.6645      2.00000
    216      -4.6155      2.00000
    217      -4.5483      2.00000
    218      -3.5263      2.00000
    219      -3.3804      2.00000
    220      -3.2985      2.00000
    221      -3.2592      2.00000
    222      -3.1803      2.00000
    223      -3.1501      2.00000
    224      -3.1136      2.00000
    225      -3.0921      2.00000
    226      -3.0665      2.00000
    227      -3.0374      2.00000
    228      -3.0147      2.00000
    229      -3.0003      2.00000
    230      -2.9817      2.00000
    231      -2.9782      2.00000
    232      -2.9497      2.00000
    233      -2.9270      2.00000
    234      -2.8771      2.00000
    235      -2.8601      2.00000
    236      -2.8168      2.00000
    237      -2.8072      2.00000
    238      -2.7726      2.00000
    239      -2.7604      2.00000
    240      -2.7550      2.00000
    241      -2.7411      2.00000
    242      -2.7314      2.00000
    243      -2.7224      2.00000
    244      -2.6948      2.00000
    245      -2.6849      2.00000
    246      -2.6783      2.00000
    247      -2.6509      2.00000
    248      -2.6404      2.00000
    249      -2.6234      2.00000
    250      -2.5934      2.00000
    251      -2.5894      2.00000
    252      -2.5812      2.00000
    253      -2.5502      2.00000
    254      -2.5302      2.00000
    255      -2.5272      2.00000
    256      -2.5122      2.00000
    257      -2.4878      2.00000
    258      -2.4497      2.00000
    259      -2.4295      2.00000
    260      -2.4238      2.00000
    261      -2.4054      2.00000
    262      -2.3841      2.00000
    263      -2.3644      2.00000
    264      -2.3380      2.00000
    265      -2.3270      2.00000
    266      -2.2866      2.00000
    267      -2.2745      2.00000
    268      -2.2448      2.00000
    269      -2.2210      2.00000
    270      -2.2171      2.00000
    271      -2.1790      2.00000
    272      -2.1462      2.00000
    273      -2.1269      2.00000
    274      -2.0971      2.00000
    275      -2.0622      2.00000
    276      -1.9493      2.00000
    277      -1.6340      2.00000
    278      -1.3572      2.00000
    279      -1.2038      2.00000
    280      -1.0939      2.00000
    281      -1.0455      2.00000
    282      -1.0121      2.00000
    283      -0.9834      2.00000
    284      -0.9376      2.00000
    285      -0.9143      2.00000
    286      -0.8557      2.00000
    287      -0.8302      2.00000
    288      -0.8192      2.00000
    289      -0.7928      2.00000
    290      -0.7734      2.00000
    291      -0.7538      2.00000
    292      -0.7379      2.00000
    293      -0.7263      2.00000
    294      -0.7019      2.00000
    295      -0.6834      2.00000
    296      -0.6713      2.00000
    297      -0.6469      2.00000
    298      -0.6414      2.00000
    299      -0.6212      2.00000
    300      -0.6025      2.00000
    301      -0.6003      2.00000
    302      -0.5812      2.00000
    303      -0.5548      2.00000
    304      -0.5358      2.00000
    305      -0.5072      2.00000
    306      -0.4942      2.00000
    307      -0.4708      2.00000
    308      -0.4575      2.00000
    309      -0.4449      2.00000
    310      -0.4397      2.00000
    311      -0.4036      2.00000
    312      -0.3903      2.00000
    313      -0.3649      2.00000
    314      -0.3505      2.00000
    315      -0.3463      2.00000
    316      -0.3298      2.00000
    317      -0.3185      2.00000
    318      -0.3132      2.00000
    319      -0.2993      2.00000
    320      -0.2843      2.00000
    321      -0.2640      2.00000
    322      -0.2470      2.00000
    323      -0.2338      2.00000
    324      -0.2224      2.00000
    325      -0.2184      2.00000
    326      -0.1949      2.00000
    327      -0.1781      2.00000
    328      -0.1620      2.00000
    329      -0.1392      2.00000
    330      -0.1340      2.00000
    331      -0.1204      2.00000
    332      -0.1020      2.00000
    333      -0.0871      2.00000
    334      -0.0693      2.00000
    335      -0.0395      2.00000
    336      -0.0209      2.00000
    337      -0.0119      2.00000
    338       0.0023      2.00000
    339       0.0404      2.00000
    340       0.0528      2.00000
    341       0.0613      2.00000
    342       0.0909      2.00000
    343       0.0982      2.00000
    344       0.1217      2.00000
    345       0.1473      2.00000
    346       0.1804      2.00000
    347       0.1906      2.00000
    348       0.2021      2.00000
    349       0.2158      2.00000
    350       0.2387      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2984      2.00000
    354       0.3243      2.00000
    355       0.3304      2.00000
    356       0.3712      2.00000
    357       0.3906      2.00000
    358       0.4186      2.00000
    359       0.4362      2.00000
    360       0.4658      2.00000
    361       0.4831      2.00000
    362       0.5101      2.00000
    363       0.5317      2.00000
    364       0.5649      2.00000
    365       0.6228      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7034      2.00000
    369       0.7166      2.00000
    370       0.7944      2.00000
    371       0.8494      2.00000
    372       0.8878      2.00000
    373       0.9209      2.00000
    374       0.9330      2.00000
    375       0.9690      2.00000
    376       1.0034      2.00000
    377       1.0512      2.00000
    378       1.0743      2.00000
    379       1.0892      2.00000
    380       1.0932      2.00000
    381       1.0961      2.00000
    382       1.1129      2.00000
    383       1.1206      2.00000
    384       1.1457      2.00000
    385       1.1894      2.00000
    386       1.1947      2.00000
    387       1.2175      2.00000
    388       1.2286      2.00000
    389       1.2389      2.00000
    390       1.2672      2.00000
    391       1.2738      2.00000
    392       1.2881      2.00000
    393       1.3064      2.00000
    394       1.3216      2.00000
    395       1.3269      2.00000
    396       1.3291      2.00000
    397       1.3447      2.00000
    398       1.3629      2.00000
    399       1.3863      2.00000
    400       1.3972      2.00000
    401       1.4058      2.00000
    402       1.4095      2.00000
    403       1.4354      2.00000
    404       1.4425      2.00000
    405       1.4668      2.00000
    406       1.4746      2.00000
    407       1.4826      2.00000
    408       1.4870      2.00000
    409       1.5075      2.00000
    410       1.5149      2.00000
    411       1.5570      2.00000
    412       1.5640      2.00000
    413       1.5746      2.00000
    414       1.5861      2.00000
    415       1.5961      2.00000
    416       1.6185      2.00000
    417       1.6285      2.00000
    418       1.6469      2.00000
    419       1.6788      2.00000
    420       1.7085      2.00000
    421       1.7163      2.00000
    422       1.7302      2.00000
    423       1.7480      2.00000
    424       1.7624      2.00000
    425       1.7727      2.00000
    426       1.7974      2.00000
    427       1.8237      2.00000
    428       1.8877      2.00000
    429       1.9196      2.00000
    430       1.9352      2.00000
    431       1.9959      2.00000
    432       2.0260      2.00000
    433       7.5761      0.00000
    434       7.9529      0.00000
    435       8.0345      0.00000
    436       8.1131      0.00000
    437       8.1483      0.00000
    438       8.1733      0.00000
    439       8.3373      0.00000
    440       8.3586      0.00000
    441       8.4075      0.00000
    442       8.4265      0.00000
    443       8.4935      0.00000
    444       8.5108      0.00000
    445       8.5328      0.00000
    446       8.5775      0.00000
    447       8.6365      0.00000
    448       8.6487      0.00000
    449       8.6627      0.00000
    450       8.6741      0.00000
    451       8.7394      0.00000
    452       8.7507      0.00000
    453       8.7651      0.00000
    454       8.8003      0.00000
    455       8.8237      0.00000
    456       8.8277      0.00000
    457       8.8499      0.00000
    458       8.8730      0.00000
    459       8.9165      0.00000
    460       8.9253      0.00000
    461       8.9521      0.00000
    462       8.9767      0.00000
    463       8.9854      0.00000
    464       9.0053      0.00000
    465       9.0239      0.00000
    466       9.0449      0.00000
    467       9.0621      0.00000
    468       9.0958      0.00000
    469       9.0979      0.00000
    470       9.1230      0.00000
    471       9.1420      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1853      0.00000
    475       9.1962      0.00000
    476       9.2187      0.00000
    477       9.2303      0.00000
    478       9.2427      0.00000
    479       9.2652      0.00000
    480       9.2810      0.00000
    481       9.2900      0.00000
    482       9.2962      0.00000
    483       9.3062      0.00000
    484       9.3219      0.00000
    485       9.3317      0.00000
    486       9.3560      0.00000
    487       9.3707      0.00000
    488       9.3766      0.00000
    489       9.4018      0.00000
    490       9.4248      0.00000
    491       9.4267      0.00000
    492       9.4350      0.00000
    493       9.4501      0.00000
    494       9.4669      0.00000
    495       9.4841      0.00000
    496       9.5019      0.00000
    497       9.5242      0.00000
    498       9.5340      0.00000
    499       9.5489      0.00000
    500       9.5636      0.00000
    501       9.5666      0.00000
    502       9.5733      0.00000
    503       9.5879      0.00000
    504       9.6087      0.00000
    505       9.6141      0.00000
    506       9.6345      0.00000
    507       9.6582      0.00000
    508       9.6651      0.00000
    509       9.6723      0.00000
    510       9.6813      0.00000
    511       9.7007      0.00000
    512       9.7212      0.00000
    513       9.7307      0.00000
    514       9.7427      0.00000
    515       9.7455      0.00000
    516       9.7628      0.00000
    517       9.7757      0.00000
    518       9.8014      0.00000
    519       9.8161      0.00000
    520       9.8365      0.00000
    521       9.8495      0.00000
    522       9.8511      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.15003-16737.74272-15832.52618    29.87458    22.17256     6.25616
  Hartree  5548.07003  5650.99594  6121.48602    10.69283    18.58861     6.71315
  E(xc)   -4053.92577 -4053.10492 -4048.89614     0.22287     0.13278     0.03048
  Local   -1860.82632 -2161.00973 -3502.80283   -29.48812   -43.36874   -13.90048
  n-local -2182.69198 -2181.15237 -2199.58392     1.03681     0.17316     0.31006
  augment  1164.27049  1162.44728  1166.38225    -0.88558     0.22122     0.02773
  Kinetic 15136.78673 15104.04929 15082.13547   -15.93820     2.11786     0.26434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.56336   -51.61374   -49.90185    -4.48480     0.03745    -0.29856
  in kB     -47.48880   -50.47169   -48.79767    -4.38556     0.03662    -0.29195
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.416E+01 0.100E+03   -.112E+03 0.530E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.158E-03 0.188E-03 -.715E-04
   0.102E+03 0.296E+01 0.106E+03   -.121E+03 0.427E+01 -.133E+03   0.195E+02 -.723E+01 0.268E+02   -.833E-03 -.283E-03 -.609E-04
   0.105E+03 0.725E+01 0.901E+02   -.122E+03 0.244E+01 -.116E+03   0.170E+02 -.969E+01 0.263E+02   0.114E-04 0.135E-04 0.749E-03
   -.909E+02 0.149E+01 -.962E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.436E-03 0.389E-03 0.352E-03
   -.108E+03 -.701E+01 -.111E+03   0.126E+03 -.170E+01 0.139E+03   -.176E+02 0.871E+01 -.282E+02   -.413E-03 0.127E-03 -.167E-03
   -.874E+02 -.140E+01 -.101E+03   0.104E+03 -.916E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.150E-03 0.487E-04 -.549E-04
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.671E+00 0.199E+02 0.267E+02   0.241E-03 0.160E-03 0.113E-03
   -.650E+02 0.858E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.334E+01 0.210E+02 0.267E+02   0.934E-03 0.110E-03 0.441E-03
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.129E-01 0.207E+02 0.248E+02   -.124E-03 -.219E-03 0.811E-03
   0.457E+02 -.771E+02 -.892E+02   -.441E+02 0.967E+02 0.115E+03   -.161E+01 -.196E+02 -.260E+02   0.257E-03 0.246E-03 0.315E-03
   0.702E+02 -.911E+02 -.110E+03   -.731E+02 0.112E+03 0.137E+03   0.287E+01 -.207E+02 -.273E+02   -.375E-04 -.339E-03 -.230E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.814E+00 -.198E+02 -.273E+02   0.114E-03 0.163E-03 -.930E-04
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.124E-04 0.297E-03 -.299E-04
   -.439E+02 -.900E+02 0.102E+03   0.613E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.268E+02   0.315E-03 0.359E-03 -.637E-03
   -.507E+02 -.923E+02 0.973E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.105E+02 0.251E+02   -.121E-03 0.693E-03 0.789E-03
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.835E+02 0.129E+03   0.173E+02 0.829E+01 -.268E+02   0.249E-03 0.603E-03 0.383E-03
   0.567E+02 0.854E+02 -.118E+03   -.727E+02 -.981E+02 0.143E+03   0.160E+02 0.127E+02 -.249E+02   0.649E-03 -.497E-03 -.149E-02
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.961E+01 -.274E+02   0.552E-04 -.165E-03 -.366E-03
   -.928E+02 -.366E+01 0.101E+03   0.110E+03 -.568E+01 -.129E+03   -.176E+02 0.935E+01 0.272E+02   0.138E-03 0.436E-03 0.753E-03
   -.891E+02 0.637E+01 0.969E+02   0.107E+03 -.163E+02 -.125E+03   -.176E+02 0.993E+01 0.281E+02   -.187E-02 -.103E-02 -.100E-02
   -.917E+02 -.165E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   0.152E-03 0.183E-03 0.232E-03
   0.874E+02 -.112E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.204E-03 0.280E-03 0.467E-03
   0.850E+02 -.387E+01 -.925E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   -.273E-04 0.148E-03 -.411E-03
   0.878E+02 0.699E+00 -.991E+02   -.105E+03 0.987E+01 0.127E+03   0.174E+02 -.106E+02 -.278E+02   -.106E-03 0.355E-03 0.609E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.535E+00 -.200E+02 0.273E+02   0.507E-03 0.145E-03 0.216E-03
   0.518E+02 -.735E+02 0.929E+02   -.519E+02 0.928E+02 -.121E+03   0.653E-01 -.193E+02 0.283E+02   0.166E-02 -.931E-03 -.108E-02
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.963E+02 -.131E+03   0.158E+00 -.195E+02 0.267E+02   -.630E-04 -.386E-04 0.143E-03
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   0.450E-05 0.251E-03 0.466E-03
   -.508E+02 0.760E+02 -.841E+02   0.487E+02 -.949E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   -.151E-03 0.167E-03 -.414E-03
   -.455E+02 0.701E+02 -.993E+02   0.448E+02 -.894E+02 0.128E+03   0.643E+00 0.193E+02 -.284E+02   -.292E-03 0.170E-03 0.591E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.157E-03 0.122E-03 0.849E-03
   0.510E+02 0.574E+02 0.915E+02   -.684E+02 -.619E+02 -.120E+03   0.174E+02 0.457E+01 0.288E+02   0.787E-03 0.155E-02 -.190E-02
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.267E+02   0.702E-04 0.242E-03 0.241E-04
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.864E+01 -.271E+02   0.147E-03 0.188E-03 0.514E-03
   -.466E+02 -.613E+02 -.106E+03   0.632E+02 0.688E+02 0.133E+03   -.166E+02 -.751E+01 -.263E+02   0.288E-03 0.228E-02 -.611E-03
   -.404E+02 -.735E+02 -.984E+02   0.580E+02 0.813E+02 0.127E+03   -.176E+02 -.784E+01 -.283E+02   0.632E-04 -.716E-03 0.629E-03
   -.654E+02 -.238E+02 0.576E+00   0.912E+02 0.429E+02 -.495E+00   -.258E+02 -.191E+02 -.804E-01   0.205E-03 0.869E-04 0.227E-03
   -.672E+02 -.232E+02 0.266E+01   0.928E+02 0.434E+02 -.225E+01   -.256E+02 -.202E+02 -.407E+00   0.675E-04 0.754E-03 -.266E-03
   -.741E+02 -.196E+02 0.996E+01   0.100E+03 0.377E+02 -.105E+02   -.262E+02 -.182E+02 0.562E+00   0.154E-03 -.145E-03 0.642E-03
   0.668E+02 0.234E+02 0.253E+01   -.928E+02 -.421E+02 -.258E+01   0.260E+02 0.187E+02 0.525E-01   0.225E-03 0.255E-03 0.414E-03
   0.781E+02 0.173E+02 -.254E+01   -.102E+03 -.387E+02 0.221E+01   0.240E+02 0.214E+02 0.323E+00   -.325E-03 0.121E-03 -.637E-03
   0.615E+02 0.238E+02 -.633E+00   -.872E+02 -.430E+02 0.101E+01   0.257E+02 0.192E+02 -.379E+00   -.421E-04 0.127E-04 -.363E-04
   0.521E+02 -.411E+02 -.129E+01   -.816E+02 0.537E+02 0.142E+01   0.295E+02 -.127E+02 -.132E+00   0.109E-03 0.241E-03 0.317E-03
   0.533E+02 -.390E+02 0.256E+01   -.831E+02 0.517E+02 -.287E+01   0.298E+02 -.126E+02 0.308E+00   0.162E-03 0.783E-03 -.946E-03
   0.516E+02 -.415E+02 -.262E-01   -.806E+02 0.551E+02 0.873E+00   0.291E+02 -.137E+02 -.846E+00   0.521E-04 0.454E-03 0.905E-03
   -.512E+02 0.446E+02 0.127E+01   0.803E+02 -.575E+02 -.182E+01   -.291E+02 0.128E+02 0.543E+00   0.107E-03 0.194E-03 0.639E-03
   -.560E+02 0.228E+02 -.785E+01   0.863E+02 -.345E+02 0.779E+01   -.303E+02 0.117E+02 0.610E-01   0.822E-03 0.423E-03 -.749E-03
   -.517E+02 0.438E+02 0.141E+01   0.812E+02 -.564E+02 -.131E+01   -.295E+02 0.127E+02 -.988E-01   0.884E-04 0.132E-03 -.230E-03
   0.107E+02 0.666E+02 0.151E-01   -.695E+01 -.985E+02 0.855E-01   -.378E+01 0.319E+02 -.100E+00   0.239E-03 0.345E-03 0.166E-03
   -.545E+01 0.662E+02 -.527E+01   0.108E+02 -.985E+02 0.623E+01   -.534E+01 0.323E+02 -.963E+00   0.350E-04 0.851E-04 -.529E-03
   0.178E+02 0.700E+02 -.409E+01   -.146E+02 -.102E+03 0.510E+01   -.319E+01 0.317E+02 -.100E+01   -.169E-03 0.737E-04 0.804E-03
   -.936E+01 -.682E+02 -.160E+01   0.572E+01 0.100E+03 0.168E+01   0.364E+01 -.319E+02 -.832E-01   0.306E-03 0.553E-03 0.600E-03
   0.129E+02 -.573E+02 -.328E+01   -.198E+02 0.886E+02 0.293E+01   0.685E+01 -.313E+02 0.350E+00   -.402E-03 0.462E-04 -.427E-03
   -.954E+01 -.669E+02 0.328E+01   0.568E+01 0.988E+02 -.332E+01   0.386E+01 -.319E+02 0.335E-01   0.190E-04 0.208E-03 -.807E-04
   -.858E+02 0.131E+02 0.214E+01   0.114E+03 0.172E+01 -.281E+01   -.285E+02 -.148E+02 0.666E+00   0.201E-03 0.283E-03 0.127E-03
   -.786E+02 0.717E+01 0.190E+02   0.106E+03 0.850E+01 -.222E+02   -.276E+02 -.157E+02 0.319E+01   -.246E-03 0.265E-03 -.709E-03
   -.874E+02 0.127E+02 -.376E+01   0.116E+03 0.215E+01 0.386E+01   -.289E+02 -.148E+02 -.103E+00   -.104E-03 0.120E-04 0.432E-03
   0.841E+02 -.136E+02 0.277E+01   -.113E+03 -.127E+01 -.350E+01   0.285E+02 0.149E+02 0.729E+00   0.416E-03 0.511E-03 0.866E-03
   0.701E+02 0.701E+01 0.987E+00   -.968E+02 -.236E+02 -.130E+01   0.267E+02 0.166E+02 0.318E+00   -.909E-03 -.118E-03 0.924E-03
   0.854E+02 -.127E+02 0.675E+01   -.114E+03 -.215E+01 -.754E+01   0.283E+02 0.149E+02 0.793E+00   0.967E-04 0.146E-03 -.174E-03
   0.320E+02 -.810E+02 0.420E+01   -.590E+02 0.983E+02 -.511E+01   0.270E+02 -.172E+02 0.907E+00   0.244E-03 0.708E-04 0.965E-04
   0.415E+02 -.741E+02 0.892E+01   -.692E+02 0.906E+02 -.114E+02   0.277E+02 -.165E+02 0.245E+01   0.376E-03 0.891E-04 -.667E-03
   0.322E+02 -.847E+02 0.511E+01   -.594E+02 0.102E+03 -.595E+01   0.273E+02 -.177E+02 0.833E+00   0.170E-03 0.694E-04 0.195E-03
   -.351E+02 0.833E+02 0.206E+01   0.623E+02 -.101E+03 -.258E+01   -.272E+02 0.176E+02 0.514E+00   0.324E-03 -.196E-04 0.563E-03
   -.564E+02 0.572E+02 -.191E+02   0.846E+02 -.710E+02 0.209E+02   -.282E+02 0.138E+02 -.179E+01   0.298E-03 -.298E-03 0.827E-03
   -.316E+02 0.806E+02 0.257E+01   0.586E+02 -.979E+02 -.270E+01   -.270E+02 0.173E+02 0.133E+00   0.549E-04 0.548E-04 -.888E-04
   0.557E+02 0.674E+02 0.226E+01   -.571E+02 -.995E+02 -.309E+01   0.141E+01 0.321E+02 0.825E+00   0.939E-05 0.263E-03 0.171E-03
   0.574E+02 0.684E+02 0.104E+02   -.594E+02 -.100E+03 -.117E+02   0.193E+01 0.320E+02 0.129E+01   0.267E-03 0.135E-02 -.202E-03
   0.629E+02 0.685E+02 0.980E+01   -.650E+02 -.101E+03 -.113E+02   0.219E+01 0.321E+02 0.148E+01   -.238E-03 0.390E-03 -.177E-03
   -.547E+02 -.670E+02 0.456E+01   0.562E+02 0.990E+02 -.574E+01   -.147E+01 -.320E+02 0.118E+01   0.207E-03 0.255E-03 0.590E-03
   -.451E+02 -.627E+02 -.313E+02   0.459E+02 0.943E+02 0.377E+02   -.795E+00 -.316E+02 -.640E+01   0.281E-04 0.125E-04 0.600E-03
   -.532E+02 -.673E+02 0.104E+01   0.546E+02 0.993E+02 -.940E+00   -.136E+01 -.320E+02 -.957E-01   -.292E-04 0.172E-04 -.550E-04
   -.128E+00 0.175E+00 0.302E+02   0.968E-01 -.507E-01 -.631E+02   0.314E-01 -.123E+00 0.329E+02   0.439E-04 0.158E-03 0.534E-03
   -.205E+02 -.434E+02 0.318E+02   0.319E+02 0.695E+02 -.472E+02   -.114E+02 -.261E+02 0.154E+02   -.162E-02 -.312E-02 0.368E-02
   -.113E+00 0.171E+01 0.494E+02   -.354E+00 -.220E+01 -.818E+02   0.467E+00 0.488E+00 0.324E+02   -.124E-03 -.101E-03 0.121E-02
   0.376E-01 -.237E+01 0.226E+02   0.324E+00 0.339E+01 -.556E+02   -.361E+00 -.102E+01 0.330E+02   0.140E-03 0.172E-03 -.458E-03
   0.310E+02 0.692E+02 -.517E+02   -.427E+02 -.979E+02 0.666E+02   0.117E+02 0.287E+02 -.149E+02   -.188E-02 -.367E-02 -.478E-02
   0.974E-02 0.278E+00 0.300E+02   -.266E+00 -.548E+00 -.628E+02   0.256E+00 0.270E+00 0.328E+02   -.126E-04 0.311E-04 -.134E-03
   0.106E+03 0.452E+02 0.248E+01   -.104E+03 -.461E+02 -.250E+01   -.194E+01 0.818E+00 0.167E-01   -.603E-04 0.662E-04 0.126E-03
   0.114E+03 0.612E+02 0.141E+02   -.111E+03 -.605E+02 -.143E+02   -.269E+01 -.675E+00 0.225E+00   0.112E-03 0.862E-03 -.692E-03
   0.115E+03 0.348E+02 0.426E+02   -.113E+03 -.361E+02 -.410E+02   -.191E+01 0.131E+01 -.159E+01   0.115E-03 0.154E-03 0.164E-02
   -.105E+03 -.443E+02 -.299E+01   0.104E+03 0.452E+02 0.262E+01   0.189E+01 -.843E+00 0.365E+00   -.627E-04 -.508E-04 0.966E-03
   -.124E+03 -.604E+02 -.814E+01   0.121E+03 0.596E+02 0.914E+01   0.309E+01 0.799E+00 -.101E+01   0.163E-03 0.490E-04 -.131E-02
   -.107E+03 -.484E+02 0.107E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.441E+00   -.413E-04 -.633E-04 -.291E-03
   -.965E+02 0.704E+02 0.285E+01   0.962E+02 -.683E+02 -.286E+01   0.330E+00 -.211E+01 0.161E-01   -.897E-04 0.807E-04 0.151E-03
   -.101E+03 0.615E+02 0.545E+01   0.995E+02 -.595E+02 -.617E+01   0.102E+01 -.198E+01 0.728E+00   -.637E-03 -.502E-03 -.617E-03
   -.102E+03 0.713E+02 0.267E+02   0.102E+03 -.693E+02 -.257E+02   0.157E-01 -.201E+01 -.955E+00   -.210E-03 -.769E-04 0.115E-02
   0.932E+02 -.756E+02 -.328E+01   -.930E+02 0.735E+02 0.285E+01   -.263E+00 0.215E+01 0.426E+00   -.128E-03 0.219E-03 0.650E-03
   0.109E+03 -.471E+02 -.174E+02   -.107E+03 0.450E+02 0.176E+02   -.219E+01 0.204E+01 -.111E+00   0.608E-03 -.389E-03 -.102E-02
   0.928E+02 -.689E+02 0.114E+02   -.925E+02 0.668E+02 -.110E+02   -.346E+00 0.207E+01 -.423E+00   -.298E-05 0.570E-04 -.341E-03
   -.103E+02 -.118E+03 0.367E+01   0.865E+01 0.116E+03 -.367E+01   0.160E+01 0.132E+01 0.152E-02   -.217E-04 0.347E-04 0.234E-03
   0.191E+02 -.116E+03 -.196E+01   -.195E+02 0.113E+03 0.116E+01   0.365E+00 0.215E+01 0.804E+00   0.361E-03 -.513E-03 -.597E-03
   -.143E+02 -.124E+03 0.289E+02   0.124E+02 0.123E+03 -.282E+02   0.184E+01 0.120E+01 -.749E+00   -.285E-04 -.230E-03 0.116E-02
   0.106E+02 0.118E+03 -.649E+01   -.893E+01 -.116E+03 0.602E+01   -.167E+01 -.137E+01 0.475E+00   -.774E-04 0.104E-03 0.460E-03
   -.542E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.958E+00 -.259E+01 -.481E+00   -.678E-03 0.781E-04 -.974E-03
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.481E+00   0.169E-04 0.535E-04 -.380E-03
   -.757E+01 0.357E+01 -.556E+02   0.767E+01 -.358E+01 0.553E+02   -.102E+00 0.183E-01 0.303E+00   0.360E-03 -.274E-03 0.244E-03
   0.194E+01 0.200E+02 -.459E+02   -.167E+01 -.200E+02 0.463E+02   -.276E+00 -.983E-02 -.438E+00   -.181E-03 0.274E-03 0.531E-03
   0.123E+00 0.303E+01 -.492E+02   -.766E-01 -.297E+01 0.495E+02   -.459E-01 -.629E-01 -.288E+00   0.679E-04 -.371E-04 -.289E-03
   0.116E+02 0.656E+01 0.443E+02   -.115E+02 -.632E+01 -.449E+02   -.149E+00 -.230E+00 0.599E+00   -.851E-05 0.220E-03 -.559E-03
   0.931E+01 -.136E+02 0.524E+02   -.957E+01 0.136E+02 -.517E+02   0.260E+00 0.728E-01 -.718E+00   -.715E-04 0.168E-04 0.137E-03
   0.108E+01 -.491E+00 0.545E+02   -.104E+01 0.468E+00 -.546E+02   -.437E-01 0.231E-01 0.192E-01   0.541E-04 -.841E-04 -.340E-03
   0.349E+01 -.371E+00 -.623E+02   -.341E+01 0.339E+00 0.619E+02   -.848E-01 0.334E-01 0.324E+00   0.124E-03 -.216E-03 0.799E-03
   0.711E+01 -.189E+02 -.557E+02   -.756E+01 0.187E+02 0.554E+02   0.458E+00 0.196E+00 0.264E+00   0.111E-03 0.353E-04 -.480E-03
   0.201E+01 0.424E+01 -.311E+02   -.190E+01 -.411E+01 0.322E+02   -.107E+00 -.129E+00 -.107E+01   -.580E-06 0.112E-03 0.371E-03
   -.597E+01 0.220E+01 0.436E+02   0.590E+01 -.220E+01 -.442E+02   0.697E-01 -.576E-02 0.560E+00   0.936E-04 -.228E-03 0.675E-03
   -.133E+02 -.927E+01 0.255E+02   0.131E+02 0.870E+01 -.266E+02   0.227E+00 0.570E+00 0.113E+01   -.310E-04 0.177E-03 -.711E-03
   0.332E+01 0.343E+01 0.729E+02   -.319E+01 -.336E+01 -.723E+02   -.123E+00 -.708E-01 -.670E+00   0.126E-03 -.114E-03 0.241E-03
   0.103E+02 0.412E+02 0.987E+00   -.113E+02 -.404E+02 -.883E+00   0.996E+00 -.739E+00 -.105E+00   0.173E-03 0.222E-03 0.152E-03
   0.692E+01 0.353E+02 0.668E+01   -.811E+01 -.349E+02 -.655E+01   0.119E+01 -.413E+00 -.128E+00   -.265E-03 0.114E-03 -.350E-03
   0.112E+02 0.426E+02 -.163E+01   -.123E+02 -.417E+02 0.212E+01   0.102E+01 -.946E+00 -.488E+00   -.580E-04 0.462E-04 0.551E-03
   -.850E+01 -.417E+02 0.192E+01   0.955E+01 0.409E+02 -.200E+01   -.105E+01 0.831E+00 0.768E-01   0.321E-03 0.542E-03 0.634E-03
   -.140E+02 -.319E+02 -.235E+01   0.158E+02 0.308E+02 0.230E+01   -.175E+01 0.104E+01 0.423E-01   -.924E-03 -.136E-03 -.147E-03
   -.859E+01 -.417E+02 0.325E+01   0.966E+01 0.409E+02 -.295E+01   -.107E+01 0.770E+00 -.297E+00   0.219E-04 0.918E-04 -.452E-04
   -.412E+02 -.131E+02 0.160E+01   0.411E+02 0.118E+02 -.150E+01   0.154E+00 0.130E+01 -.975E-01   0.153E-03 0.138E-03 0.202E-03
   -.439E+02 -.653E+01 0.631E+01   0.439E+02 0.562E+01 -.646E+01   0.276E-01 0.907E+00 0.156E+00   0.307E-03 0.319E-03 -.866E-04
   -.461E+02 -.176E+02 0.519E+00   0.455E+02 0.161E+02 0.124E+00   0.553E+00 0.147E+01 -.642E+00   0.994E-05 0.494E-04 0.495E-03
   0.424E+02 0.143E+02 0.390E+01   -.421E+02 -.130E+02 -.408E+01   -.343E+00 -.126E+01 0.180E+00   0.308E-03 0.138E-03 0.316E-03
   0.463E+02 0.462E+00 -.710E+01   -.463E+02 0.154E+01 0.687E+01   0.253E-01 -.201E+01 0.228E+00   0.427E-03 -.370E-03 -.278E-03
   0.402E+02 0.121E+02 0.291E+01   -.401E+02 -.108E+02 -.263E+01   -.135E+00 -.128E+01 -.283E+00   0.411E-04 0.545E-04 -.564E-04
   0.316E+02 -.285E+02 0.315E+00   -.305E+02 0.290E+02 -.210E+00   -.113E+01 -.508E+00 -.105E+00   0.531E-04 0.220E-03 0.217E-03
   0.250E+02 -.235E+02 -.311E+00   -.245E+02 0.242E+02 -.546E+00   -.520E+00 -.687E+00 0.860E+00   0.382E-03 0.104E-02 -.422E-03
   0.326E+02 -.279E+02 0.398E+01   -.315E+02 0.283E+02 -.337E+01   -.112E+01 -.400E+00 -.615E+00   -.120E-03 0.192E-03 0.469E-03
   -.309E+02 0.279E+02 -.103E+00   0.297E+02 -.284E+02 -.481E-01   0.123E+01 0.553E+00 0.152E+00   0.176E-03 0.271E-03 0.583E-03
   -.170E+02 0.179E+02 -.164E+02   0.168E+02 -.181E+02 0.147E+02   0.276E+00 0.212E+00 0.170E+01   0.885E-03 0.590E-03 -.134E-02
   -.306E+02 0.296E+02 0.301E+01   0.294E+02 -.301E+02 -.261E+01   0.116E+01 0.521E+00 -.395E+00   0.141E-04 0.616E-04 -.166E-03
   0.822E+00 0.986E+00 -.779E+02   -.907E+00 -.121E+01 0.857E+02   0.865E-01 0.227E+00 -.783E+01   -.439E-05 -.243E-04 -.785E-04
   -.122E+02 -.208E+02 -.339E+02   0.143E+02 0.258E+02 0.373E+02   -.209E+01 -.507E+01 -.335E+01   -.123E-03 -.342E-03 -.360E-03
   -.324E+00 -.367E+00 -.755E+02   0.374E+00 0.426E+00 0.834E+02   -.501E-01 -.586E-01 -.785E+01   -.143E-05 0.213E-05 -.471E-04
   -.948E-02 0.343E+00 -.750E+02   0.106E-01 -.372E+00 0.828E+02   -.539E-03 0.297E-01 -.786E+01   -.203E-05 0.355E-05 0.849E-04
   -.154E+01 -.653E+01 0.516E+02   0.171E+01 0.717E+01 -.583E+02   -.177E+00 -.648E+00 0.667E+01   -.147E-03 -.340E-03 0.257E-03
   -.755E+00 -.393E+00 -.713E+02   0.842E+00 0.470E+00 0.792E+02   -.867E-01 -.766E-01 -.787E+01   -.703E-05 -.580E-05 0.764E-04
   0.199E+02 0.418E+02 -.325E+02   -.226E+02 -.481E+02 0.360E+02   0.271E+01 0.627E+01 -.346E+01   -.191E-03 -.444E-03 0.293E-03
 -----------------------------------------------------------------------------------------------
   -.287E+00 -.138E+01 -.979E+02   -.178E-12 -.334E-12 0.128E-12   0.288E+00 0.137E+01 0.979E+02   0.418E-02 0.941E-02 0.690E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84559      0.68193      0.43301         0.000835      0.000612      0.001035
      2.71903      0.59482      7.40900        -0.001710      0.001051      0.000967
      2.89482      0.69390     14.24605        -0.001054     -0.000742      0.001675
      1.87284      7.54336      6.39501         0.001581      0.002304      0.000745
      1.99833      7.58341     13.29063         0.002050      0.001470      0.000515
      1.86977      7.54915     20.22097        -0.000358      0.000039      0.000801
      7.54945      2.10926      0.43791         0.001033      0.000652      0.000910
      7.62489      2.08286      7.38435         0.003477     -0.000550      0.001928
      7.48956      2.11101     14.26812         0.001183     -0.000419      0.002810
     -2.65634      6.12039      6.36954         0.000717     -0.000855     -0.002291
     -2.85061      6.21918     13.26139        -0.002887      0.001485      0.001098
     -2.70322      6.13144     20.21436         0.000457      0.000816     -0.000087
      3.94389      5.47213      0.44106         0.000053      0.001124      0.000749
      3.97372      5.55359      7.38306         0.000252     -0.004615      0.000887
      3.95484      5.47343     14.28698        -0.001416      0.002560      0.001705
      0.82611      2.87717      6.41848         0.001496      0.002887     -0.000775
      0.77742      2.43116     13.07346        -0.002408     -0.008856      0.000422
      0.82390      2.83834     20.20053         0.000276     -0.000238     -0.000358
      1.94201      7.59588      3.89581        -0.000446      0.002477      0.001840
      1.97986      7.55728     10.79757        -0.009538     -0.003888     -0.000242
      1.94653      7.58694     17.72257         0.000904      0.000238      0.000090
      2.90589      0.72414      2.93484         0.000600      0.001203      0.000682
      2.96459      0.74924      9.88834        -0.001730      0.000386      0.000563
      2.87793      0.72475     16.75141         0.002260      0.000071     -0.002174
     -2.74380      6.14556      3.87364         0.002099     -0.000391      0.000286
     -2.73802      6.13032     10.77757         0.006681     -0.004546      0.000830
     -2.75054      6.13889     17.71194         0.000315      0.000657     -0.001058
      7.46738      2.15028      2.93823         0.000129      0.001349      0.000588
      7.36733      2.22604      9.86012         0.000902     -0.001041      0.001250
      7.47885      2.18196     16.76571        -0.002134      0.002663     -0.000592
      0.82766      2.76816      3.91241         0.000708      0.000786      0.000351
      0.86136      3.00576     10.65813         0.002896      0.001878      0.002045
      0.82656      2.82837     17.69498         0.000338      0.001273     -0.000050
      3.95413      5.38429      2.94211         0.001142      0.000730      0.000695
      3.94389      5.44665      9.88437        -0.002056     -0.001346     -0.005512
      3.94161      5.32155     16.78276        -0.001454     -0.002943     -0.001795
     -0.84011      4.02049      1.68554         0.000548      0.000895      0.000416
     -0.89400      4.07666      8.60341        -0.004108     -0.002142      0.001521
     -0.82106      4.00332     15.45087         0.003261      0.001153      0.000846
      5.62143      4.25886      5.13499        -0.000205     -0.000626     -0.000653
      5.69110      4.17968     12.04667        -0.001499     -0.001656     -0.001079
      5.62554      4.24267     18.97146         0.002499      0.002328      0.000567
      1.70990      5.52046      1.69265         0.000062      0.001396      0.000792
      1.72075      5.56282      8.60390         0.006649     -0.002853     -0.001826
      1.71258      5.55130     15.52205        -0.003492      0.002547      0.001208
      3.05986      2.72431      5.15625         0.001089      0.000921      0.000319
      3.06898      2.69585     11.99297        -0.001521      0.001054     -0.000394
      3.06390      2.74462     18.94869        -0.001683      0.001562     -0.000151
     -0.85719      6.99205      1.68268         0.001078     -0.000215      0.000354
     -0.84821      6.98386      8.63743        -0.000578      0.006633     -0.001057
     -0.86816      6.99474     15.51880        -0.000399     -0.003986      0.001128
      5.65162      1.28778      5.15150         0.000678      0.003858      0.001604
      5.65630      1.25486     12.03725        -0.001151      0.003259     -0.000922
      5.63956      1.28081     18.95641         0.000382     -0.002183      0.000530
      5.02887      1.03140      1.64346         0.000850      0.001216      0.000357
      4.98911      1.04094      8.46595        -0.001062      0.003610     -0.000780
      5.03882      1.03005     15.50203         0.000262     -0.000289     -0.001051
     -0.24800      7.25078      5.10306         0.001408      0.002410      0.001554
     -0.15915      7.19210     12.05868        -0.002422      0.002468      0.007061
     -0.24662      7.24010     18.91390        -0.000600     -0.000393     -0.000222
      6.15112      3.83418      1.63388        -0.000764      0.001704     -0.000270
      6.12201      3.84179      8.44802        -0.001173     -0.001044      0.000227
      6.15377      3.86791     15.45709        -0.000440      0.001596     -0.002069
     -1.36579      4.41291      5.08870         0.001423      0.000026      0.000179
     -1.34897      4.52936     12.12957        -0.000695     -0.002606      0.005781
     -1.36871      4.43234     18.94175         0.001022      0.000362      0.000626
      3.15269      3.40008      1.64159         0.000266      0.001220      0.000358
      3.16557      3.44905      8.54575         0.000834     -0.009968      0.000213
      3.09887      3.39422     15.41143        -0.001457      0.001094     -0.003009
      1.62427      4.85174      5.10200         0.000876      0.001128     -0.000789
      1.60481      4.75154     12.28459        -0.001912     -0.003452      0.003249
      1.61513      4.86286     18.94545        -0.000292      0.002215      0.000493
      4.77745      8.26777      1.91471         0.000522      0.000832     -0.000883
      4.72254      8.20139      9.13402        -0.005095     -0.014208      0.001333
      4.76589      8.26510     15.85946        -0.000424     -0.000074      0.000378
      4.78005      8.25735      5.36425         0.001128      0.000952      0.004217
      0.06674      0.21582     11.83148        -0.006818     -0.010429     -0.006340
      4.77658      8.26465     19.16367         0.000009      0.000131     -0.002363
      1.19373      2.06679      1.66292         0.000291      0.000674      0.000197
      1.18354      2.03936      8.56433        -0.001095      0.002504     -0.001104
      1.16897      2.02050     15.51477        -0.000113     -0.000943     -0.000441
      3.57668      6.19683      5.10150         0.000633      0.001739     -0.000161
      3.55903      6.13155     12.12457        -0.001986      0.000122     -0.000649
      3.57393      6.19075     18.96695         0.000595     -0.000013      0.000096
      2.38587      8.27032      1.66318         0.000518      0.001011      0.000640
      7.09733      0.02666      8.54154        -0.002027     -0.001457      0.001699
      7.18686      0.01013     15.54618         0.000085      0.000035      0.000280
     -2.38644      8.26795      5.09157         0.000681      0.000503      0.000048
     -2.17642      8.24429     12.05094        -0.003145     -0.000540      0.000693
     -2.37742      8.26956     18.95981         0.000178      0.001124      0.000353
      5.96972      6.19664      1.65781         0.000336      0.000935      0.000308
     -3.43725      6.18317      8.51435         0.004485     -0.001236      0.001000
      5.94209      6.22436     15.53689        -0.000840      0.000478     -0.000063
      8.35727      2.05342      5.09703         0.000641      0.000511      0.000416
      7.98326      2.26519     12.05022         0.000931     -0.002353      0.001349
      8.35378      2.07092     18.96240        -0.000303      0.000140      0.000379
      0.01553      5.51613      6.83668         0.000793      0.000449      0.001193
      0.00826      5.58095     13.85651        -0.000733     -0.000395      0.000950
      0.00281      5.52254     20.69471         0.000479      0.000984      0.000750
      4.75586      2.79032      6.78603         0.000240      0.003009     -0.000522
      4.74214      2.73413     13.78582        -0.000679     -0.000062     -0.001005
      4.77195      2.75002     20.66564        -0.000088      0.000549     -0.000174
      4.78048      2.75482      3.38188         0.000916      0.000748     -0.000072
      4.75768      2.74648     10.25546         0.000450      0.000061      0.001073
      4.77462      2.78403     17.25591         0.000082      0.000487      0.000163
     -0.00315      5.51613      3.37079         0.000258      0.001652      0.000691
      0.05036      5.44724     10.30822        -0.000029      0.002410      0.001562
     -0.00295      5.49261     17.24471        -0.000223     -0.000158      0.001360
      3.67627      0.24979      1.67277         0.000049      0.003207     -0.000601
      3.65664      0.23542      8.59325        -0.002175     -0.006912     -0.000817
      3.68329      0.25616     15.51705        -0.005661      0.006615      0.003251
      1.10722      8.02712      5.13062         0.001687     -0.000503      0.000218
      1.17690      8.00255     12.04517        -0.005637     -0.005863     -0.002430
      1.10585      8.02211     18.95636        -0.000052      0.005213      0.001416
      7.50245      3.05056      1.67291         0.002767     -0.000040      0.000292
      7.47904      3.07872      8.56278         0.009710      0.003421      0.002265
      7.49148      3.06751     15.49814        -0.001909     -0.007187      0.001438
     -2.70727      5.21016      5.10993         0.002904      0.004927      0.001259
     -2.73795      5.25518     12.05390         0.004966     -0.001361     -0.004129
     -2.72069      5.21554     18.96322        -0.003532     -0.002252      0.002342
      3.15528      4.96219      1.67872         0.001198      0.000922     -0.000291
      3.16909      5.01203      8.59312        -0.002341      0.019968      0.002073
      3.14088      4.95243     15.50921         0.006363      0.000362      0.001408
      1.61478      3.28959      5.14275        -0.000481      0.001603      0.000717
      1.61063      3.21905     11.99653         0.003370      0.001920     -0.010598
      1.61674      3.29989     18.95088         0.002438     -0.003458     -0.000560
      4.76934      8.22901      6.34172         0.000913     -0.000106     -0.006663
      0.40051      1.04420     12.32842        -0.003820     -0.009313     -0.010958
     -4.76901      8.27213     20.14240         0.000286      0.000487      0.002516
      4.77765      8.26399      2.89292         0.000563      0.000834      0.002779
      0.10514      0.34041     10.81957        -0.006012     -0.012306     -0.011608
     -4.77498      8.27513     16.83894         0.000236      0.000680      0.002781
      4.37570      7.39191      9.57502         0.000590     -0.002554     -0.009100
 -----------------------------------------------------------------------------------
    total drift:                                0.004508      0.003687     -0.006889


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70418492 eV

  energy  without entropy=     -941.70418492  energy(sigma->0) =     -941.70418492
 
 d Force = 0.7121528E-03[ 0.645E-03, 0.779E-03]  d Energy = 0.7183853E-03-0.623E-05
 d Force = 0.2510068E+00[ 0.249E+00, 0.253E+00]  d Ewald  = 0.2510224E+00-0.156E-04


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.56336     -4.48480     -0.29856
     -4.48480    -51.61374      0.03745
     -0.29856      0.03745    -49.90185
  FORCES: max atom, RMS     0.020212    0.005086
  FORCE total and by dimension    0.058659    0.019968
  Stress total and by dimension   86.907887   51.613743
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.166E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1279
 eigenvalue spectrum of G is  2.5962  2.5962  1.1915


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


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

 real space projection operators:
  total allocation   :      61459.40 KBytes
  max/ min on nodes  :       5759.27       4793.09

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.54: real time   11.60


----------------------------------------- Iteration   33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.59: real time    1.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.71

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.7759829E-04  (-0.2128691E-02)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8842243 magnetization 

 Broyden mixing:
  rms(total) = 0.35618E-02    rms(broyden)= 0.35463E-02
  rms(prec ) = 0.36210E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.93265963
  -Hartree energ DENC   =    -17320.55189330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94256540
  PAW double counting   =    101777.14663588  -101773.70312443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67418675
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70426235 eV

  energy without entropy =     -941.70426235  energy(sigma->0) =     -941.70426235


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




----------------------------------------- Iteration   33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4166
 total energy-change (2. order) :-0.4927391E-04  (-0.5580435E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841767 magnetization 

 Broyden mixing:
  rms(total) = 0.16067E-02    rms(broyden)= 0.16020E-02
  rms(prec ) = 0.16780E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9909
  0.9909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.93265963
  -Hartree energ DENC   =    -17320.56531181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94349668
  PAW double counting   =    101777.64871845  -101774.20530787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66164792
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70431163 eV

  energy without entropy =     -941.70431163  energy(sigma->0) =     -941.70431163


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




----------------------------------------- Iteration   33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.78: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.20

 eigenvalue-minimisations  :  4387
 total energy-change (2. order) : 0.5328984E-05  (-0.1713584E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841934 magnetization 

 Broyden mixing:
  rms(total) = 0.96597E-03    rms(broyden)= 0.96534E-03
  rms(prec ) = 0.10108E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6357
  1.0143  2.2571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.93265963
  -Hartree energ DENC   =    -17320.56351716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94338698
  PAW double counting   =    101777.77771677  -101774.33446001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66317372
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70430630 eV

  energy without entropy =     -941.70430630  energy(sigma->0) =     -941.70430630


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




----------------------------------------- Iteration   33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.10

 eigenvalue-minimisations  :  3673
 total energy-change (2. order) : 0.8442439E-06  (-0.1304180E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8842438 magnetization 

 Broyden mixing:
  rms(total) = 0.29851E-03    rms(broyden)= 0.29805E-03
  rms(prec ) = 0.31841E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4041
  2.1480  1.0322  1.0322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.93265963
  -Hartree energ DENC   =    -17320.56161560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94329150
  PAW double counting   =    101777.93577253  -101774.49273469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66476003
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70430545 eV

  energy without entropy =     -941.70430545  energy(sigma->0) =     -941.70430545


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




----------------------------------------- Iteration   33(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.47: real time    0.47
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.84

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) : 0.3810856E-06  (-0.9589605E-07)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8842438 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.93265963
  -Hartree energ DENC   =    -17320.56360113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94344556
  PAW double counting   =    101777.95718971  -101774.51419384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66288622
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70430507 eV

  energy without entropy =     -941.70430507  energy(sigma->0) =     -941.70430507


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




 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 -71.2507       2 -71.6411       3 -71.5777       4 -71.3780       5 -71.7976
       6 -71.2407       7 -71.2391       8 -71.6273       9 -71.6100      10 -71.4175
      11 -71.7467      12 -71.2556      13 -71.2531      14 -71.5255      15 -71.5876
      16 -71.3830      17 -72.0728      18 -71.2390      19 -71.3378      20 -71.8013
      21 -71.3051      22 -71.2377      23 -71.6535      24 -71.4479      25 -71.3513
      26 -71.7175      27 -71.3150      28 -71.2282      29 -71.7144      30 -71.4313
      31 -71.3387      32 -71.7474      33 -71.3173      34 -71.2400      35 -71.7287
      36 -71.4485      37 -71.4664      38 -71.8193      39 -71.7823      40 -71.6160
      41 -72.0383      42 -71.5171      43 -71.4723      44 -71.7563      45 -71.7430
      46 -71.6226      47 -71.9634      48 -71.5131      49 -71.4711      50 -71.8234
      51 -71.7724      52 -71.5921      53 -72.1135      54 -71.5004      55 -71.4472
      56 -71.8757      57 -71.7091      58 -71.5664      59 -72.1244      60 -71.4860
      61 -71.4421      62 -71.8305      63 -71.6978      64 -71.5634      65 -72.0464
      66 -71.4966      67 -71.4527      68 -71.7813      69 -71.7339      70 -71.5797
      71 -72.0403      72 -71.4910      73 -70.9230      74 -71.5011      75 -71.0874
      76 -71.0889      77 -73.3977      78 -70.9729      79 -44.3502      80 -44.9479
      81 -44.6944      82 -44.4528      83 -45.2547      84 -44.3767      85 -44.3189
      86 -44.7504      87 -44.5225      88 -44.4662      89 -44.9453      90 -44.3792
      91 -44.3208      92 -44.8319      93 -44.5340      94 -44.4529      95 -45.0752
      96 -44.3678      97 -44.8674      98 -44.8945      99 -44.6452     100 -44.7206
     101 -45.0307     102 -44.5668     103 -44.7144     104 -45.0861     105 -44.8093
     106 -44.6209     107 -45.0474     108 -44.7251     109 -86.2861     110 -86.6775
     111 -86.5528     112 -86.4021     113 -86.8781     114 -86.3195     115 -86.2812
     116 -86.6721     117 -86.5620     118 -86.4204     119 -86.8118     120 -86.3305
     121 -86.2895     122 -86.6422     123 -86.5611     124 -86.4189     125 -86.8960
     126 -86.3272     127 -35.8458     128 -36.6873     129 -35.6910     130 -35.6509
     131 -36.2564     132 -35.7147     133 -36.2255
 
 
 
 E-fermi :   2.2565     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2196      2.00000
      3     -36.1967      2.00000
      4     -36.1608      2.00000
      5     -36.1461      2.00000
      6     -36.0851      2.00000
      7     -36.0604      2.00000
      8     -36.0282      2.00000
      9     -35.9759      2.00000
     10     -35.9557      2.00000
     11     -35.9186      2.00000
     12     -35.8779      2.00000
     13     -35.8538      2.00000
     14     -35.8434      2.00000
     15     -35.8219      2.00000
     16     -35.8131      2.00000
     17     -35.7596      2.00000
     18     -35.7368      2.00000
     19     -35.6861      2.00000
     20     -35.6600      2.00000
     21     -35.6489      2.00000
     22     -35.5902      2.00000
     23     -35.5780      2.00000
     24     -35.5762      2.00000
     25     -35.5039      2.00000
     26     -35.5008      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4433      2.00000
     31     -18.6247      2.00000
     32     -18.5529      2.00000
     33     -18.5354      2.00000
     34     -18.4084      2.00000
     35     -18.3705      2.00000
     36     -18.2972      2.00000
     37     -18.2737      2.00000
     38     -18.2349      2.00000
     39     -18.2328      2.00000
     40     -18.1564      2.00000
     41     -18.1345      2.00000
     42     -18.0878      2.00000
     43     -18.0757      2.00000
     44     -18.0671      2.00000
     45     -18.0113      2.00000
     46     -18.0047      2.00000
     47     -17.9805      2.00000
     48     -17.8987      2.00000
     49     -17.8958      2.00000
     50     -17.6696      2.00000
     51     -17.5606      2.00000
     52     -17.5158      2.00000
     53     -17.5054      2.00000
     54     -17.4722      2.00000
     55     -17.4299      2.00000
     56     -17.4109      2.00000
     57     -17.3944      2.00000
     58     -17.3578      2.00000
     59     -17.3413      2.00000
     60     -17.3189      2.00000
     61     -17.2985      2.00000
     62     -17.2940      2.00000
     63     -17.2819      2.00000
     64     -17.2618      2.00000
     65     -17.2428      2.00000
     66     -17.2356      2.00000
     67     -17.1961      2.00000
     68     -17.1787      2.00000
     69     -17.1743      2.00000
     70     -17.1623      2.00000
     71     -17.1559      2.00000
     72     -17.1495      2.00000
     73     -17.1404      2.00000
     74     -17.1343      2.00000
     75     -17.1184      2.00000
     76     -17.1040      2.00000
     77     -17.0873      2.00000
     78     -17.0798      2.00000
     79     -17.0606      2.00000
     80     -17.0556      2.00000
     81     -17.0514      2.00000
     82     -17.0289      2.00000
     83     -17.0116      2.00000
     84     -17.0114      2.00000
     85     -17.0072      2.00000
     86     -16.9883      2.00000
     87     -16.9803      2.00000
     88     -16.9773      2.00000
     89     -16.9655      2.00000
     90     -16.9630      2.00000
     91     -16.9559      2.00000
     92     -16.9455      2.00000
     93     -16.9409      2.00000
     94     -16.9292      2.00000
     95     -16.9120      2.00000
     96     -16.9026      2.00000
     97     -16.8850      2.00000
     98     -16.8776      2.00000
     99     -16.8709      2.00000
    100     -16.8587      2.00000
    101     -16.8458      2.00000
    102     -16.8421      2.00000
    103     -16.8310      2.00000
    104     -16.8276      2.00000
    105     -16.8179      2.00000
    106     -16.8099      2.00000
    107     -16.8021      2.00000
    108     -16.7890      2.00000
    109     -16.7807      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7385      2.00000
    113     -16.7173      2.00000
    114     -16.7156      2.00000
    115     -16.7133      2.00000
    116     -16.7076      2.00000
    117     -16.6935      2.00000
    118     -16.6907      2.00000
    119     -16.6737      2.00000
    120     -16.6613      2.00000
    121     -16.6462      2.00000
    122     -16.6329      2.00000
    123     -16.6133      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5896      2.00000
    127     -16.5796      2.00000
    128     -16.5761      2.00000
    129     -16.5558      2.00000
    130     -16.5541      2.00000
    131     -16.5400      2.00000
    132     -16.5020      2.00000
    133     -16.5003      2.00000
    134     -16.4688      2.00000
    135     -16.4309      2.00000
    136     -16.4305      2.00000
    137     -16.4132      2.00000
    138     -16.3658      2.00000
    139     -16.3573      2.00000
    140     -15.7478      2.00000
    141     -15.6809      2.00000
    142     -15.6699      2.00000
    143     -15.6375      2.00000
    144     -15.5587      2.00000
    145     -15.5040      2.00000
    146     -15.4704      2.00000
    147     -15.4625      2.00000
    148     -15.4396      2.00000
    149     -15.4383      2.00000
    150     -15.4123      2.00000
    151     -15.3826      2.00000
    152     -15.3507      2.00000
    153     -15.3475      2.00000
    154     -15.3454      2.00000
    155     -15.3342      2.00000
    156     -15.3277      2.00000
    157     -15.2938      2.00000
    158     -15.2732      2.00000
    159     -15.2676      2.00000
    160     -15.2380      2.00000
    161     -15.2067      2.00000
    162     -15.1934      2.00000
    163     -15.1902      2.00000
    164     -15.1852      2.00000
    165     -15.1830      2.00000
    166     -15.1623      2.00000
    167     -15.1459      2.00000
    168     -15.1342      2.00000
    169     -15.1279      2.00000
    170     -15.1191      2.00000
    171     -15.1023      2.00000
    172     -15.0996      2.00000
    173     -15.0782      2.00000
    174     -15.0704      2.00000
    175     -15.0698      2.00000
    176     -15.0217      2.00000
    177     -15.0068      2.00000
    178     -15.0049      2.00000
    179     -14.9857      2.00000
    180     -14.9764      2.00000
    181     -14.9727      2.00000
    182     -14.9433      2.00000
    183     -14.9388      2.00000
    184     -14.9331      2.00000
    185     -14.9293      2.00000
    186     -14.9039      2.00000
    187     -14.8791      2.00000
    188     -14.8728      2.00000
    189     -14.8418      2.00000
    190     -14.8393      2.00000
    191     -14.8373      2.00000
    192     -14.7763      2.00000
    193     -14.7719      2.00000
    194     -14.7566      2.00000
    195     -14.6566      2.00000
    196     -14.6416      2.00000
    197     -14.5368      2.00000
    198     -14.4708      2.00000
    199      -6.1897      2.00000
    200      -5.4864      2.00000
    201      -5.2166      2.00000
    202      -5.1763      2.00000
    203      -5.1632      2.00000
    204      -5.1038      2.00000
    205      -5.0171      2.00000
    206      -4.9979      2.00000
    207      -4.9575      2.00000
    208      -4.9082      2.00000
    209      -4.8971      2.00000
    210      -4.8267      2.00000
    211      -4.7770      2.00000
    212      -4.7624      2.00000
    213      -4.6779      2.00000
    214      -4.6714      2.00000
    215      -4.6573      2.00000
    216      -4.6039      2.00000
    217      -4.6025      2.00000
    218      -3.3592      2.00000
    219      -3.3205      2.00000
    220      -3.2836      2.00000
    221      -3.2360      2.00000
    222      -3.1514      2.00000
    223      -3.1008      2.00000
    224      -3.0835      2.00000
    225      -3.0532      2.00000
    226      -3.0511      2.00000
    227      -2.9799      2.00000
    228      -2.9667      2.00000
    229      -2.9569      2.00000
    230      -2.9288      2.00000
    231      -2.9170      2.00000
    232      -2.8986      2.00000
    233      -2.8752      2.00000
    234      -2.8577      2.00000
    235      -2.8523      2.00000
    236      -2.8344      2.00000
    237      -2.8123      2.00000
    238      -2.7974      2.00000
    239      -2.7844      2.00000
    240      -2.7755      2.00000
    241      -2.7658      2.00000
    242      -2.7515      2.00000
    243      -2.7287      2.00000
    244      -2.7115      2.00000
    245      -2.6759      2.00000
    246      -2.6602      2.00000
    247      -2.6439      2.00000
    248      -2.6380      2.00000
    249      -2.6260      2.00000
    250      -2.6172      2.00000
    251      -2.5993      2.00000
    252      -2.5936      2.00000
    253      -2.5502      2.00000
    254      -2.5264      2.00000
    255      -2.5157      2.00000
    256      -2.5114      2.00000
    257      -2.4940      2.00000
    258      -2.4752      2.00000
    259      -2.4627      2.00000
    260      -2.4536      2.00000
    261      -2.3981      2.00000
    262      -2.3837      2.00000
    263      -2.3723      2.00000
    264      -2.3584      2.00000
    265      -2.3529      2.00000
    266      -2.3261      2.00000
    267      -2.3076      2.00000
    268      -2.2946      2.00000
    269      -2.2878      2.00000
    270      -2.2088      2.00000
    271      -2.2042      2.00000
    272      -2.1985      2.00000
    273      -2.1786      2.00000
    274      -2.1748      2.00000
    275      -2.1725      2.00000
    276      -1.9476      2.00000
    277      -1.6405      2.00000
    278      -1.3337      2.00000
    279      -1.2596      2.00000
    280      -1.2421      2.00000
    281      -1.0770      2.00000
    282      -1.0637      2.00000
    283      -1.0099      2.00000
    284      -0.9572      2.00000
    285      -0.9194      2.00000
    286      -0.9152      2.00000
    287      -0.8833      2.00000
    288      -0.8659      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7605      2.00000
    292      -0.7505      2.00000
    293      -0.7172      2.00000
    294      -0.7122      2.00000
    295      -0.6772      2.00000
    296      -0.6503      2.00000
    297      -0.6422      2.00000
    298      -0.6261      2.00000
    299      -0.6086      2.00000
    300      -0.5888      2.00000
    301      -0.5739      2.00000
    302      -0.5641      2.00000
    303      -0.5542      2.00000
    304      -0.5365      2.00000
    305      -0.5184      2.00000
    306      -0.4950      2.00000
    307      -0.4546      2.00000
    308      -0.4362      2.00000
    309      -0.4127      2.00000
    310      -0.4061      2.00000
    311      -0.4015      2.00000
    312      -0.3898      2.00000
    313      -0.3855      2.00000
    314      -0.3763      2.00000
    315      -0.3705      2.00000
    316      -0.3511      2.00000
    317      -0.3204      2.00000
    318      -0.3101      2.00000
    319      -0.2946      2.00000
    320      -0.2839      2.00000
    321      -0.2682      2.00000
    322      -0.2595      2.00000
    323      -0.2312      2.00000
    324      -0.2268      2.00000
    325      -0.1931      2.00000
    326      -0.1846      2.00000
    327      -0.1359      2.00000
    328      -0.1294      2.00000
    329      -0.1202      2.00000
    330      -0.1132      2.00000
    331      -0.1022      2.00000
    332      -0.0966      2.00000
    333      -0.0757      2.00000
    334      -0.0635      2.00000
    335      -0.0360      2.00000
    336      -0.0068      2.00000
    337       0.0009      2.00000
    338       0.0213      2.00000
    339       0.0595      2.00000
    340       0.0712      2.00000
    341       0.0912      2.00000
    342       0.1461      2.00000
    343       0.1547      2.00000
    344       0.1623      2.00000
    345       0.1743      2.00000
    346       0.2077      2.00000
    347       0.2205      2.00000
    348       0.2274      2.00000
    349       0.2612      2.00000
    350       0.2660      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2827      2.00000
    354       0.3081      2.00000
    355       0.3604      2.00000
    356       0.3666      2.00000
    357       0.3738      2.00000
    358       0.3898      2.00000
    359       0.3997      2.00000
    360       0.4308      2.00000
    361       0.4377      2.00000
    362       0.4442      2.00000
    363       0.5064      2.00000
    364       0.5101      2.00000
    365       0.5558      2.00000
    366       0.6334      2.00000
    367       0.6363      2.00000
    368       0.7344      2.00000
    369       0.7666      2.00000
    370       0.7897      2.00000
    371       0.8845      2.00000
    372       0.9078      2.00000
    373       0.9267      2.00000
    374       0.9811      2.00000
    375       0.9977      2.00000
    376       1.0058      2.00000
    377       1.0260      2.00000
    378       1.0329      2.00000
    379       1.0628      2.00000
    380       1.0634      2.00000
    381       1.0899      2.00000
    382       1.1085      2.00000
    383       1.1326      2.00000
    384       1.1545      2.00000
    385       1.1656      2.00000
    386       1.1726      2.00000
    387       1.1886      2.00000
    388       1.1972      2.00000
    389       1.2066      2.00000
    390       1.2293      2.00000
    391       1.2494      2.00000
    392       1.2777      2.00000
    393       1.2818      2.00000
    394       1.3008      2.00000
    395       1.3064      2.00000
    396       1.3091      2.00000
    397       1.3311      2.00000
    398       1.3598      2.00000
    399       1.3971      2.00000
    400       1.4119      2.00000
    401       1.4253      2.00000
    402       1.4381      2.00000
    403       1.4473      2.00000
    404       1.4674      2.00000
    405       1.4700      2.00000
    406       1.4756      2.00000
    407       1.4967      2.00000
    408       1.5107      2.00000
    409       1.5199      2.00000
    410       1.5575      2.00000
    411       1.5652      2.00000
    412       1.5743      2.00000
    413       1.6015      2.00000
    414       1.6108      2.00000
    415       1.6206      2.00000
    416       1.6387      2.00000
    417       1.6584      2.00000
    418       1.6861      2.00000
    419       1.7054      2.00000
    420       1.7228      2.00000
    421       1.7263      2.00000
    422       1.7563      2.00000
    423       1.7622      2.00000
    424       1.8230      2.00000
    425       1.8295      2.00000
    426       1.8433      2.00000
    427       1.8981      2.00000
    428       1.8992      2.00000
    429       1.9249      2.00000
    430       1.9747      2.00000
    431       1.9810      2.00000
    432       1.9943      2.00000
    433       7.0305      0.00000
    434       7.6762      0.00000
    435       7.7365      0.00000
    436       8.1221      0.00000
    437       8.1597      0.00000
    438       8.2575      0.00000
    439       8.3525      0.00000
    440       8.4157      0.00000
    441       8.4307      0.00000
    442       8.4876      0.00000
    443       8.5135      0.00000
    444       8.5513      0.00000
    445       8.5684      0.00000
    446       8.5923      0.00000
    447       8.6109      0.00000
    448       8.6432      0.00000
    449       8.7008      0.00000
    450       8.7081      0.00000
    451       8.7349      0.00000
    452       8.7500      0.00000
    453       8.7718      0.00000
    454       8.8051      0.00000
    455       8.8397      0.00000
    456       8.8546      0.00000
    457       8.8816      0.00000
    458       8.8910      0.00000
    459       8.9212      0.00000
    460       8.9288      0.00000
    461       8.9330      0.00000
    462       8.9380      0.00000
    463       8.9637      0.00000
    464       8.9713      0.00000
    465       8.9878      0.00000
    466       8.9965      0.00000
    467       9.0314      0.00000
    468       9.0480      0.00000
    469       9.0731      0.00000
    470       9.1041      0.00000
    471       9.1334      0.00000
    472       9.1787      0.00000
    473       9.1909      0.00000
    474       9.2102      0.00000
    475       9.2153      0.00000
    476       9.2273      0.00000
    477       9.2322      0.00000
    478       9.2609      0.00000
    479       9.2716      0.00000
    480       9.2903      0.00000
    481       9.2972      0.00000
    482       9.3036      0.00000
    483       9.3129      0.00000
    484       9.3266      0.00000
    485       9.3554      0.00000
    486       9.3813      0.00000
    487       9.3888      0.00000
    488       9.4178      0.00000
    489       9.4308      0.00000
    490       9.4423      0.00000
    491       9.4625      0.00000
    492       9.4669      0.00000
    493       9.4789      0.00000
    494       9.4820      0.00000
    495       9.5045      0.00000
    496       9.5160      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5613      0.00000
    500       9.5847      0.00000
    501       9.6118      0.00000
    502       9.6163      0.00000
    503       9.6249      0.00000
    504       9.6380      0.00000
    505       9.6527      0.00000
    506       9.6624      0.00000
    507       9.6767      0.00000
    508       9.6783      0.00000
    509       9.6888      0.00000
    510       9.7168      0.00000
    511       9.7210      0.00000
    512       9.7322      0.00000
    513       9.7600      0.00000
    514       9.7628      0.00000
    515       9.7791      0.00000
    516       9.7964      0.00000
    517       9.8033      0.00000
    518       9.8074      0.00000
    519       9.8280      0.00000
    520       9.8440      0.00000
    521       9.8487      0.00000
    522       9.8669      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2196      2.00000
      3     -36.1967      2.00000
      4     -36.1608      2.00000
      5     -36.1461      2.00000
      6     -36.0851      2.00000
      7     -36.0604      2.00000
      8     -36.0282      2.00000
      9     -35.9759      2.00000
     10     -35.9557      2.00000
     11     -35.9186      2.00000
     12     -35.8779      2.00000
     13     -35.8538      2.00000
     14     -35.8434      2.00000
     15     -35.8219      2.00000
     16     -35.8131      2.00000
     17     -35.7596      2.00000
     18     -35.7368      2.00000
     19     -35.6861      2.00000
     20     -35.6600      2.00000
     21     -35.6489      2.00000
     22     -35.5902      2.00000
     23     -35.5780      2.00000
     24     -35.5762      2.00000
     25     -35.5039      2.00000
     26     -35.5008      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4433      2.00000
     31     -18.6544      2.00000
     32     -18.5736      2.00000
     33     -18.4968      2.00000
     34     -18.4366      2.00000
     35     -18.3560      2.00000
     36     -18.3234      2.00000
     37     -18.2687      2.00000
     38     -18.2406      2.00000
     39     -18.2002      2.00000
     40     -18.1614      2.00000
     41     -18.1041      2.00000
     42     -18.0825      2.00000
     43     -18.0666      2.00000
     44     -18.0514      2.00000
     45     -18.0287      2.00000
     46     -18.0073      2.00000
     47     -17.9755      2.00000
     48     -17.9200      2.00000
     49     -17.8666      2.00000
     50     -17.6247      2.00000
     51     -17.5948      2.00000
     52     -17.5039      2.00000
     53     -17.4855      2.00000
     54     -17.4649      2.00000
     55     -17.4481      2.00000
     56     -17.4289      2.00000
     57     -17.3840      2.00000
     58     -17.3614      2.00000
     59     -17.3305      2.00000
     60     -17.3176      2.00000
     61     -17.3098      2.00000
     62     -17.2781      2.00000
     63     -17.2696      2.00000
     64     -17.2551      2.00000
     65     -17.2355      2.00000
     66     -17.2256      2.00000
     67     -17.2102      2.00000
     68     -17.2047      2.00000
     69     -17.1794      2.00000
     70     -17.1637      2.00000
     71     -17.1575      2.00000
     72     -17.1505      2.00000
     73     -17.1422      2.00000
     74     -17.1335      2.00000
     75     -17.1199      2.00000
     76     -17.1152      2.00000
     77     -17.1066      2.00000
     78     -17.0794      2.00000
     79     -17.0679      2.00000
     80     -17.0591      2.00000
     81     -17.0558      2.00000
     82     -17.0330      2.00000
     83     -17.0295      2.00000
     84     -17.0167      2.00000
     85     -17.0038      2.00000
     86     -16.9901      2.00000
     87     -16.9843      2.00000
     88     -16.9802      2.00000
     89     -16.9711      2.00000
     90     -16.9628      2.00000
     91     -16.9520      2.00000
     92     -16.9432      2.00000
     93     -16.9369      2.00000
     94     -16.9291      2.00000
     95     -16.9184      2.00000
     96     -16.9021      2.00000
     97     -16.8910      2.00000
     98     -16.8810      2.00000
     99     -16.8598      2.00000
    100     -16.8474      2.00000
    101     -16.8440      2.00000
    102     -16.8386      2.00000
    103     -16.8372      2.00000
    104     -16.8243      2.00000
    105     -16.8205      2.00000
    106     -16.8102      2.00000
    107     -16.8010      2.00000
    108     -16.7745      2.00000
    109     -16.7696      2.00000
    110     -16.7660      2.00000
    111     -16.7515      2.00000
    112     -16.7421      2.00000
    113     -16.7339      2.00000
    114     -16.7256      2.00000
    115     -16.7185      2.00000
    116     -16.7149      2.00000
    117     -16.7055      2.00000
    118     -16.6829      2.00000
    119     -16.6664      2.00000
    120     -16.6557      2.00000
    121     -16.6311      2.00000
    122     -16.6285      2.00000
    123     -16.6110      2.00000
    124     -16.6065      2.00000
    125     -16.6016      2.00000
    126     -16.5880      2.00000
    127     -16.5852      2.00000
    128     -16.5735      2.00000
    129     -16.5598      2.00000
    130     -16.5511      2.00000
    131     -16.5387      2.00000
    132     -16.5148      2.00000
    133     -16.4877      2.00000
    134     -16.4747      2.00000
    135     -16.4447      2.00000
    136     -16.4161      2.00000
    137     -16.3974      2.00000
    138     -16.3789      2.00000
    139     -16.3606      2.00000
    140     -15.7443      2.00000
    141     -15.6903      2.00000
    142     -15.6731      2.00000
    143     -15.5996      2.00000
    144     -15.5509      2.00000
    145     -15.5134      2.00000
    146     -15.4942      2.00000
    147     -15.4766      2.00000
    148     -15.4369      2.00000
    149     -15.4172      2.00000
    150     -15.4092      2.00000
    151     -15.3906      2.00000
    152     -15.3780      2.00000
    153     -15.3563      2.00000
    154     -15.3381      2.00000
    155     -15.3245      2.00000
    156     -15.3131      2.00000
    157     -15.2878      2.00000
    158     -15.2745      2.00000
    159     -15.2607      2.00000
    160     -15.2369      2.00000
    161     -15.2206      2.00000
    162     -15.2154      2.00000
    163     -15.2007      2.00000
    164     -15.1891      2.00000
    165     -15.1796      2.00000
    166     -15.1559      2.00000
    167     -15.1517      2.00000
    168     -15.1447      2.00000
    169     -15.1284      2.00000
    170     -15.1210      2.00000
    171     -15.0975      2.00000
    172     -15.0815      2.00000
    173     -15.0710      2.00000
    174     -15.0641      2.00000
    175     -15.0597      2.00000
    176     -15.0517      2.00000
    177     -15.0261      2.00000
    178     -15.0139      2.00000
    179     -15.0075      2.00000
    180     -14.9803      2.00000
    181     -14.9651      2.00000
    182     -14.9566      2.00000
    183     -14.9409      2.00000
    184     -14.9274      2.00000
    185     -14.9010      2.00000
    186     -14.8981      2.00000
    187     -14.8776      2.00000
    188     -14.8656      2.00000
    189     -14.8431      2.00000
    190     -14.8388      2.00000
    191     -14.8048      2.00000
    192     -14.7853      2.00000
    193     -14.7691      2.00000
    194     -14.7477      2.00000
    195     -14.6420      2.00000
    196     -14.6316      2.00000
    197     -14.5257      2.00000
    198     -14.4752      2.00000
    199      -6.2003      2.00000
    200      -5.3758      2.00000
    201      -5.2773      2.00000
    202      -5.1908      2.00000
    203      -5.1268      2.00000
    204      -5.0486      2.00000
    205      -5.0295      2.00000
    206      -4.9995      2.00000
    207      -4.9501      2.00000
    208      -4.9147      2.00000
    209      -4.9071      2.00000
    210      -4.8248      2.00000
    211      -4.8026      2.00000
    212      -4.7802      2.00000
    213      -4.7150      2.00000
    214      -4.6853      2.00000
    215      -4.6670      2.00000
    216      -4.6149      2.00000
    217      -4.5474      2.00000
    218      -3.5733      2.00000
    219      -3.4371      2.00000
    220      -3.3346      2.00000
    221      -3.2510      2.00000
    222      -3.1603      2.00000
    223      -3.1492      2.00000
    224      -3.1207      2.00000
    225      -3.1050      2.00000
    226      -3.0730      2.00000
    227      -3.0298      2.00000
    228      -3.0027      2.00000
    229      -2.9779      2.00000
    230      -2.9752      2.00000
    231      -2.9499      2.00000
    232      -2.9215      2.00000
    233      -2.9075      2.00000
    234      -2.8720      2.00000
    235      -2.8446      2.00000
    236      -2.8272      2.00000
    237      -2.8134      2.00000
    238      -2.7986      2.00000
    239      -2.7668      2.00000
    240      -2.7604      2.00000
    241      -2.7509      2.00000
    242      -2.7409      2.00000
    243      -2.7178      2.00000
    244      -2.7044      2.00000
    245      -2.6829      2.00000
    246      -2.6694      2.00000
    247      -2.6478      2.00000
    248      -2.6219      2.00000
    249      -2.6100      2.00000
    250      -2.6029      2.00000
    251      -2.5845      2.00000
    252      -2.5599      2.00000
    253      -2.5433      2.00000
    254      -2.5314      2.00000
    255      -2.5193      2.00000
    256      -2.5151      2.00000
    257      -2.4950      2.00000
    258      -2.4497      2.00000
    259      -2.4315      2.00000
    260      -2.4009      2.00000
    261      -2.3888      2.00000
    262      -2.3831      2.00000
    263      -2.3663      2.00000
    264      -2.3320      2.00000
    265      -2.3118      2.00000
    266      -2.2880      2.00000
    267      -2.2647      2.00000
    268      -2.2431      2.00000
    269      -2.2280      2.00000
    270      -2.2217      2.00000
    271      -2.1799      2.00000
    272      -2.1466      2.00000
    273      -2.1261      2.00000
    274      -2.0992      2.00000
    275      -2.0664      2.00000
    276      -1.9476      2.00000
    277      -1.6344      2.00000
    278      -1.3117      2.00000
    279      -1.1957      2.00000
    280      -1.0784      2.00000
    281      -1.0685      2.00000
    282      -1.0143      2.00000
    283      -0.9715      2.00000
    284      -0.9457      2.00000
    285      -0.9170      2.00000
    286      -0.8672      2.00000
    287      -0.8255      2.00000
    288      -0.8104      2.00000
    289      -0.8085      2.00000
    290      -0.7737      2.00000
    291      -0.7690      2.00000
    292      -0.7421      2.00000
    293      -0.7168      2.00000
    294      -0.7115      2.00000
    295      -0.6753      2.00000
    296      -0.6642      2.00000
    297      -0.6582      2.00000
    298      -0.6315      2.00000
    299      -0.6153      2.00000
    300      -0.6027      2.00000
    301      -0.5898      2.00000
    302      -0.5739      2.00000
    303      -0.5535      2.00000
    304      -0.5284      2.00000
    305      -0.5128      2.00000
    306      -0.4889      2.00000
    307      -0.4829      2.00000
    308      -0.4538      2.00000
    309      -0.4456      2.00000
    310      -0.4233      2.00000
    311      -0.3953      2.00000
    312      -0.3945      2.00000
    313      -0.3685      2.00000
    314      -0.3657      2.00000
    315      -0.3552      2.00000
    316      -0.3288      2.00000
    317      -0.3206      2.00000
    318      -0.3144      2.00000
    319      -0.3047      2.00000
    320      -0.2951      2.00000
    321      -0.2627      2.00000
    322      -0.2437      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2178      2.00000
    326      -0.2052      2.00000
    327      -0.1795      2.00000
    328      -0.1590      2.00000
    329      -0.1523      2.00000
    330      -0.1333      2.00000
    331      -0.1267      2.00000
    332      -0.1070      2.00000
    333      -0.0750      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0031      2.00000
    338       0.0111      2.00000
    339       0.0332      2.00000
    340       0.0415      2.00000
    341       0.0531      2.00000
    342       0.0803      2.00000
    343       0.0923      2.00000
    344       0.1123      2.00000
    345       0.1516      2.00000
    346       0.1570      2.00000
    347       0.1955      2.00000
    348       0.2056      2.00000
    349       0.2172      2.00000
    350       0.2310      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2918      2.00000
    354       0.3219      2.00000
    355       0.3274      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4134      2.00000
    359       0.4463      2.00000
    360       0.4607      2.00000
    361       0.4760      2.00000
    362       0.5141      2.00000
    363       0.5352      2.00000
    364       0.5709      2.00000
    365       0.6213      2.00000
    366       0.6711      2.00000
    367       0.6902      2.00000
    368       0.7059      2.00000
    369       0.7120      2.00000
    370       0.7403      2.00000
    371       0.8229      2.00000
    372       0.8965      2.00000
    373       0.9176      2.00000
    374       0.9535      2.00000
    375       0.9809      2.00000
    376       0.9853      2.00000
    377       1.0443      2.00000
    378       1.0657      2.00000
    379       1.0672      2.00000
    380       1.0872      2.00000
    381       1.1112      2.00000
    382       1.1211      2.00000
    383       1.1333      2.00000
    384       1.1680      2.00000
    385       1.1952      2.00000
    386       1.2108      2.00000
    387       1.2174      2.00000
    388       1.2364      2.00000
    389       1.2474      2.00000
    390       1.2621      2.00000
    391       1.2702      2.00000
    392       1.2813      2.00000
    393       1.2951      2.00000
    394       1.3166      2.00000
    395       1.3205      2.00000
    396       1.3271      2.00000
    397       1.3477      2.00000
    398       1.3681      2.00000
    399       1.3920      2.00000
    400       1.4021      2.00000
    401       1.4071      2.00000
    402       1.4230      2.00000
    403       1.4408      2.00000
    404       1.4517      2.00000
    405       1.4592      2.00000
    406       1.4595      2.00000
    407       1.4841      2.00000
    408       1.4985      2.00000
    409       1.5068      2.00000
    410       1.5146      2.00000
    411       1.5558      2.00000
    412       1.5595      2.00000
    413       1.5818      2.00000
    414       1.5849      2.00000
    415       1.5999      2.00000
    416       1.6145      2.00000
    417       1.6238      2.00000
    418       1.6446      2.00000
    419       1.6766      2.00000
    420       1.7071      2.00000
    421       1.7219      2.00000
    422       1.7419      2.00000
    423       1.7466      2.00000
    424       1.7598      2.00000
    425       1.7671      2.00000
    426       1.7977      2.00000
    427       1.8281      2.00000
    428       1.8819      2.00000
    429       1.9217      2.00000
    430       1.9326      2.00000
    431       1.9937      2.00000
    432       2.0283      2.00000
    433       7.6120      0.00000
    434       7.9576      0.00000
    435       8.0494      0.00000
    436       8.1073      0.00000
    437       8.1917      0.00000
    438       8.2182      0.00000
    439       8.2926      0.00000
    440       8.3913      0.00000
    441       8.4106      0.00000
    442       8.4512      0.00000
    443       8.4767      0.00000
    444       8.5128      0.00000
    445       8.5442      0.00000
    446       8.5987      0.00000
    447       8.6071      0.00000
    448       8.6459      0.00000
    449       8.6528      0.00000
    450       8.6724      0.00000
    451       8.7014      0.00000
    452       8.7512      0.00000
    453       8.7705      0.00000
    454       8.8010      0.00000
    455       8.8065      0.00000
    456       8.8203      0.00000
    457       8.8476      0.00000
    458       8.8657      0.00000
    459       8.8877      0.00000
    460       8.9160      0.00000
    461       8.9211      0.00000
    462       8.9686      0.00000
    463       8.9875      0.00000
    464       9.0001      0.00000
    465       9.0178      0.00000
    466       9.0540      0.00000
    467       9.0790      0.00000
    468       9.0879      0.00000
    469       9.1093      0.00000
    470       9.1220      0.00000
    471       9.1494      0.00000
    472       9.1517      0.00000
    473       9.1606      0.00000
    474       9.1723      0.00000
    475       9.2026      0.00000
    476       9.2123      0.00000
    477       9.2422      0.00000
    478       9.2525      0.00000
    479       9.2619      0.00000
    480       9.2795      0.00000
    481       9.2890      0.00000
    482       9.2910      0.00000
    483       9.3059      0.00000
    484       9.3277      0.00000
    485       9.3451      0.00000
    486       9.3587      0.00000
    487       9.3632      0.00000
    488       9.3814      0.00000
    489       9.3915      0.00000
    490       9.4087      0.00000
    491       9.4301      0.00000
    492       9.4384      0.00000
    493       9.4473      0.00000
    494       9.4656      0.00000
    495       9.4978      0.00000
    496       9.5020      0.00000
    497       9.5195      0.00000
    498       9.5380      0.00000
    499       9.5424      0.00000
    500       9.5665      0.00000
    501       9.5758      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5969      0.00000
    505       9.6167      0.00000
    506       9.6316      0.00000
    507       9.6474      0.00000
    508       9.6593      0.00000
    509       9.6703      0.00000
    510       9.6768      0.00000
    511       9.6913      0.00000
    512       9.7031      0.00000
    513       9.7107      0.00000
    514       9.7359      0.00000
    515       9.7506      0.00000
    516       9.7600      0.00000
    517       9.7924      0.00000
    518       9.8092      0.00000
    519       9.8197      0.00000
    520       9.8319      0.00000
    521       9.8510      0.00000
    522       9.8693      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2196      2.00000
      3     -36.1967      2.00000
      4     -36.1608      2.00000
      5     -36.1461      2.00000
      6     -36.0851      2.00000
      7     -36.0604      2.00000
      8     -36.0282      2.00000
      9     -35.9759      2.00000
     10     -35.9557      2.00000
     11     -35.9186      2.00000
     12     -35.8779      2.00000
     13     -35.8538      2.00000
     14     -35.8434      2.00000
     15     -35.8219      2.00000
     16     -35.8131      2.00000
     17     -35.7596      2.00000
     18     -35.7368      2.00000
     19     -35.6861      2.00000
     20     -35.6600      2.00000
     21     -35.6489      2.00000
     22     -35.5902      2.00000
     23     -35.5780      2.00000
     24     -35.5762      2.00000
     25     -35.5039      2.00000
     26     -35.5008      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4433      2.00000
     31     -18.6531      2.00000
     32     -18.5402      2.00000
     33     -18.5321      2.00000
     34     -18.4251      2.00000
     35     -18.3790      2.00000
     36     -18.3194      2.00000
     37     -18.2566      2.00000
     38     -18.2508      2.00000
     39     -18.1977      2.00000
     40     -18.1670      2.00000
     41     -18.0977      2.00000
     42     -18.0842      2.00000
     43     -18.0659      2.00000
     44     -18.0556      2.00000
     45     -18.0288      2.00000
     46     -18.0032      2.00000
     47     -17.9763      2.00000
     48     -17.9274      2.00000
     49     -17.8654      2.00000
     50     -17.6054      2.00000
     51     -17.5747      2.00000
     52     -17.5169      2.00000
     53     -17.4986      2.00000
     54     -17.4442      2.00000
     55     -17.4235      2.00000
     56     -17.4132      2.00000
     57     -17.4075      2.00000
     58     -17.3615      2.00000
     59     -17.3564      2.00000
     60     -17.3271      2.00000
     61     -17.3173      2.00000
     62     -17.2945      2.00000
     63     -17.2637      2.00000
     64     -17.2528      2.00000
     65     -17.2365      2.00000
     66     -17.2211      2.00000
     67     -17.2129      2.00000
     68     -17.2063      2.00000
     69     -17.1981      2.00000
     70     -17.1628      2.00000
     71     -17.1512      2.00000
     72     -17.1424      2.00000
     73     -17.1353      2.00000
     74     -17.1215      2.00000
     75     -17.1191      2.00000
     76     -17.1096      2.00000
     77     -17.0957      2.00000
     78     -17.0897      2.00000
     79     -17.0758      2.00000
     80     -17.0672      2.00000
     81     -17.0444      2.00000
     82     -17.0390      2.00000
     83     -17.0310      2.00000
     84     -17.0186      2.00000
     85     -17.0054      2.00000
     86     -17.0000      2.00000
     87     -16.9914      2.00000
     88     -16.9802      2.00000
     89     -16.9680      2.00000
     90     -16.9641      2.00000
     91     -16.9483      2.00000
     92     -16.9462      2.00000
     93     -16.9336      2.00000
     94     -16.9254      2.00000
     95     -16.9132      2.00000
     96     -16.8957      2.00000
     97     -16.8912      2.00000
     98     -16.8849      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8435      2.00000
    102     -16.8417      2.00000
    103     -16.8365      2.00000
    104     -16.8268      2.00000
    105     -16.8161      2.00000
    106     -16.8108      2.00000
    107     -16.7970      2.00000
    108     -16.7731      2.00000
    109     -16.7665      2.00000
    110     -16.7534      2.00000
    111     -16.7486      2.00000
    112     -16.7429      2.00000
    113     -16.7328      2.00000
    114     -16.7210      2.00000
    115     -16.7148      2.00000
    116     -16.7096      2.00000
    117     -16.7036      2.00000
    118     -16.6937      2.00000
    119     -16.6765      2.00000
    120     -16.6524      2.00000
    121     -16.6391      2.00000
    122     -16.6276      2.00000
    123     -16.6162      2.00000
    124     -16.6052      2.00000
    125     -16.5958      2.00000
    126     -16.5917      2.00000
    127     -16.5852      2.00000
    128     -16.5681      2.00000
    129     -16.5551      2.00000
    130     -16.5529      2.00000
    131     -16.5366      2.00000
    132     -16.5139      2.00000
    133     -16.4931      2.00000
    134     -16.4706      2.00000
    135     -16.4431      2.00000
    136     -16.4104      2.00000
    137     -16.3995      2.00000
    138     -16.3851      2.00000
    139     -16.3558      2.00000
    140     -15.7271      2.00000
    141     -15.6800      2.00000
    142     -15.6666      2.00000
    143     -15.6113      2.00000
    144     -15.5542      2.00000
    145     -15.5067      2.00000
    146     -15.4916      2.00000
    147     -15.4887      2.00000
    148     -15.4481      2.00000
    149     -15.4325      2.00000
    150     -15.4271      2.00000
    151     -15.3861      2.00000
    152     -15.3609      2.00000
    153     -15.3585      2.00000
    154     -15.3439      2.00000
    155     -15.3344      2.00000
    156     -15.3140      2.00000
    157     -15.2844      2.00000
    158     -15.2774      2.00000
    159     -15.2626      2.00000
    160     -15.2291      2.00000
    161     -15.2144      2.00000
    162     -15.2123      2.00000
    163     -15.1937      2.00000
    164     -15.1873      2.00000
    165     -15.1841      2.00000
    166     -15.1613      2.00000
    167     -15.1534      2.00000
    168     -15.1435      2.00000
    169     -15.1228      2.00000
    170     -15.1163      2.00000
    171     -15.1068      2.00000
    172     -15.0848      2.00000
    173     -15.0666      2.00000
    174     -15.0634      2.00000
    175     -15.0572      2.00000
    176     -15.0557      2.00000
    177     -15.0168      2.00000
    178     -15.0152      2.00000
    179     -15.0071      2.00000
    180     -14.9770      2.00000
    181     -14.9667      2.00000
    182     -14.9535      2.00000
    183     -14.9436      2.00000
    184     -14.9220      2.00000
    185     -14.9034      2.00000
    186     -14.9022      2.00000
    187     -14.8802      2.00000
    188     -14.8612      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8034      2.00000
    192     -14.7820      2.00000
    193     -14.7726      2.00000
    194     -14.7456      2.00000
    195     -14.6423      2.00000
    196     -14.6321      2.00000
    197     -14.5259      2.00000
    198     -14.4753      2.00000
    199      -6.1976      2.00000
    200      -5.3658      2.00000
    201      -5.2762      2.00000
    202      -5.2113      2.00000
    203      -5.1308      2.00000
    204      -5.0458      2.00000
    205      -5.0198      2.00000
    206      -4.9974      2.00000
    207      -4.9457      2.00000
    208      -4.9197      2.00000
    209      -4.9100      2.00000
    210      -4.8184      2.00000
    211      -4.8025      2.00000
    212      -4.7802      2.00000
    213      -4.7089      2.00000
    214      -4.6878      2.00000
    215      -4.6691      2.00000
    216      -4.6178      2.00000
    217      -4.5489      2.00000
    218      -3.5583      2.00000
    219      -3.4034      2.00000
    220      -3.2912      2.00000
    221      -3.2583      2.00000
    222      -3.1877      2.00000
    223      -3.1514      2.00000
    224      -3.1349      2.00000
    225      -3.1119      2.00000
    226      -3.0729      2.00000
    227      -3.0370      2.00000
    228      -3.0105      2.00000
    229      -2.9776      2.00000
    230      -2.9681      2.00000
    231      -2.9648      2.00000
    232      -2.9557      2.00000
    233      -2.9175      2.00000
    234      -2.8854      2.00000
    235      -2.8780      2.00000
    236      -2.8316      2.00000
    237      -2.8071      2.00000
    238      -2.7939      2.00000
    239      -2.7684      2.00000
    240      -2.7581      2.00000
    241      -2.7412      2.00000
    242      -2.7229      2.00000
    243      -2.7152      2.00000
    244      -2.7052      2.00000
    245      -2.6884      2.00000
    246      -2.6834      2.00000
    247      -2.6613      2.00000
    248      -2.6401      2.00000
    249      -2.6281      2.00000
    250      -2.5988      2.00000
    251      -2.5826      2.00000
    252      -2.5517      2.00000
    253      -2.5377      2.00000
    254      -2.5306      2.00000
    255      -2.5069      2.00000
    256      -2.4966      2.00000
    257      -2.4857      2.00000
    258      -2.4521      2.00000
    259      -2.4192      2.00000
    260      -2.4018      2.00000
    261      -2.3880      2.00000
    262      -2.3697      2.00000
    263      -2.3664      2.00000
    264      -2.3337      2.00000
    265      -2.2951      2.00000
    266      -2.2841      2.00000
    267      -2.2788      2.00000
    268      -2.2360      2.00000
    269      -2.2263      2.00000
    270      -2.2170      2.00000
    271      -2.1743      2.00000
    272      -2.1461      2.00000
    273      -2.1237      2.00000
    274      -2.1014      2.00000
    275      -2.0666      2.00000
    276      -1.9479      2.00000
    277      -1.6344      2.00000
    278      -1.2418      2.00000
    279      -1.1897      2.00000
    280      -1.1069      2.00000
    281      -1.0832      2.00000
    282      -1.0216      2.00000
    283      -0.9638      2.00000
    284      -0.9453      2.00000
    285      -0.9241      2.00000
    286      -0.8666      2.00000
    287      -0.8471      2.00000
    288      -0.8158      2.00000
    289      -0.8100      2.00000
    290      -0.7870      2.00000
    291      -0.7650      2.00000
    292      -0.7356      2.00000
    293      -0.7221      2.00000
    294      -0.7088      2.00000
    295      -0.6932      2.00000
    296      -0.6815      2.00000
    297      -0.6449      2.00000
    298      -0.6203      2.00000
    299      -0.6183      2.00000
    300      -0.6043      2.00000
    301      -0.5764      2.00000
    302      -0.5667      2.00000
    303      -0.5556      2.00000
    304      -0.5293      2.00000
    305      -0.5250      2.00000
    306      -0.4883      2.00000
    307      -0.4697      2.00000
    308      -0.4648      2.00000
    309      -0.4573      2.00000
    310      -0.4300      2.00000
    311      -0.4101      2.00000
    312      -0.4022      2.00000
    313      -0.3676      2.00000
    314      -0.3634      2.00000
    315      -0.3504      2.00000
    316      -0.3336      2.00000
    317      -0.3224      2.00000
    318      -0.3143      2.00000
    319      -0.2975      2.00000
    320      -0.2786      2.00000
    321      -0.2755      2.00000
    322      -0.2440      2.00000
    323      -0.2407      2.00000
    324      -0.2381      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1556      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1313      2.00000
    332      -0.1168      2.00000
    333      -0.0730      2.00000
    334      -0.0594      2.00000
    335      -0.0357      2.00000
    336      -0.0209      2.00000
    337      -0.0039      2.00000
    338       0.0008      2.00000
    339       0.0270      2.00000
    340       0.0417      2.00000
    341       0.0611      2.00000
    342       0.0757      2.00000
    343       0.0878      2.00000
    344       0.1276      2.00000
    345       0.1575      2.00000
    346       0.1753      2.00000
    347       0.1777      2.00000
    348       0.2063      2.00000
    349       0.2231      2.00000
    350       0.2383      2.00000
    351       0.2541      2.00000
    352       0.2725      2.00000
    353       0.3022      2.00000
    354       0.3207      2.00000
    355       0.3304      2.00000
    356       0.3658      2.00000
    357       0.3918      2.00000
    358       0.4159      2.00000
    359       0.4392      2.00000
    360       0.4622      2.00000
    361       0.4832      2.00000
    362       0.5077      2.00000
    363       0.5320      2.00000
    364       0.5669      2.00000
    365       0.6240      2.00000
    366       0.6748      2.00000
    367       0.6853      2.00000
    368       0.7059      2.00000
    369       0.7084      2.00000
    370       0.7700      2.00000
    371       0.8247      2.00000
    372       0.8755      2.00000
    373       0.9251      2.00000
    374       0.9636      2.00000
    375       0.9905      2.00000
    376       1.0114      2.00000
    377       1.0420      2.00000
    378       1.0580      2.00000
    379       1.0783      2.00000
    380       1.0864      2.00000
    381       1.1159      2.00000
    382       1.1199      2.00000
    383       1.1370      2.00000
    384       1.1627      2.00000
    385       1.1866      2.00000
    386       1.1976      2.00000
    387       1.2150      2.00000
    388       1.2345      2.00000
    389       1.2567      2.00000
    390       1.2628      2.00000
    391       1.2740      2.00000
    392       1.2850      2.00000
    393       1.2916      2.00000
    394       1.3149      2.00000
    395       1.3275      2.00000
    396       1.3384      2.00000
    397       1.3573      2.00000
    398       1.3729      2.00000
    399       1.3970      2.00000
    400       1.4000      2.00000
    401       1.4083      2.00000
    402       1.4195      2.00000
    403       1.4309      2.00000
    404       1.4426      2.00000
    405       1.4626      2.00000
    406       1.4732      2.00000
    407       1.4775      2.00000
    408       1.4863      2.00000
    409       1.4955      2.00000
    410       1.5034      2.00000
    411       1.5443      2.00000
    412       1.5549      2.00000
    413       1.5726      2.00000
    414       1.5841      2.00000
    415       1.5981      2.00000
    416       1.6162      2.00000
    417       1.6270      2.00000
    418       1.6692      2.00000
    419       1.6777      2.00000
    420       1.7122      2.00000
    421       1.7273      2.00000
    422       1.7319      2.00000
    423       1.7437      2.00000
    424       1.7572      2.00000
    425       1.7730      2.00000
    426       1.7990      2.00000
    427       1.8282      2.00000
    428       1.8835      2.00000
    429       1.9162      2.00000
    430       1.9350      2.00000
    431       1.9961      2.00000
    432       2.0289      2.00000
    433       7.6361      0.00000
    434       7.9542      0.00000
    435       8.0701      0.00000
    436       8.1179      0.00000
    437       8.1587      0.00000
    438       8.1948      0.00000
    439       8.3080      0.00000
    440       8.3934      0.00000
    441       8.4021      0.00000
    442       8.4380      0.00000
    443       8.4669      0.00000
    444       8.4890      0.00000
    445       8.5236      0.00000
    446       8.5717      0.00000
    447       8.6102      0.00000
    448       8.6155      0.00000
    449       8.6477      0.00000
    450       8.7064      0.00000
    451       8.7376      0.00000
    452       8.7719      0.00000
    453       8.7880      0.00000
    454       8.7997      0.00000
    455       8.8146      0.00000
    456       8.8308      0.00000
    457       8.8542      0.00000
    458       8.9015      0.00000
    459       8.9161      0.00000
    460       8.9180      0.00000
    461       8.9469      0.00000
    462       8.9540      0.00000
    463       8.9755      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0449      0.00000
    467       9.0700      0.00000
    468       9.0791      0.00000
    469       9.1034      0.00000
    470       9.1172      0.00000
    471       9.1251      0.00000
    472       9.1402      0.00000
    473       9.1610      0.00000
    474       9.1808      0.00000
    475       9.1943      0.00000
    476       9.2047      0.00000
    477       9.2405      0.00000
    478       9.2434      0.00000
    479       9.2562      0.00000
    480       9.2826      0.00000
    481       9.2858      0.00000
    482       9.2975      0.00000
    483       9.3153      0.00000
    484       9.3301      0.00000
    485       9.3393      0.00000
    486       9.3461      0.00000
    487       9.3597      0.00000
    488       9.3764      0.00000
    489       9.3840      0.00000
    490       9.4064      0.00000
    491       9.4266      0.00000
    492       9.4516      0.00000
    493       9.4593      0.00000
    494       9.4684      0.00000
    495       9.4845      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5273      0.00000
    499       9.5441      0.00000
    500       9.5507      0.00000
    501       9.5716      0.00000
    502       9.5807      0.00000
    503       9.5860      0.00000
    504       9.5959      0.00000
    505       9.6138      0.00000
    506       9.6227      0.00000
    507       9.6409      0.00000
    508       9.6530      0.00000
    509       9.6545      0.00000
    510       9.6725      0.00000
    511       9.6842      0.00000
    512       9.6929      0.00000
    513       9.7136      0.00000
    514       9.7335      0.00000
    515       9.7556      0.00000
    516       9.7746      0.00000
    517       9.7911      0.00000
    518       9.7954      0.00000
    519       9.8020      0.00000
    520       9.8379      0.00000
    521       9.8529      0.00000
    522       9.8562      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2196      2.00000
      3     -36.1967      2.00000
      4     -36.1608      2.00000
      5     -36.1461      2.00000
      6     -36.0851      2.00000
      7     -36.0604      2.00000
      8     -36.0282      2.00000
      9     -35.9759      2.00000
     10     -35.9557      2.00000
     11     -35.9186      2.00000
     12     -35.8779      2.00000
     13     -35.8538      2.00000
     14     -35.8434      2.00000
     15     -35.8219      2.00000
     16     -35.8131      2.00000
     17     -35.7596      2.00000
     18     -35.7368      2.00000
     19     -35.6861      2.00000
     20     -35.6600      2.00000
     21     -35.6489      2.00000
     22     -35.5902      2.00000
     23     -35.5780      2.00000
     24     -35.5762      2.00000
     25     -35.5039      2.00000
     26     -35.5008      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4433      2.00000
     31     -18.6407      2.00000
     32     -18.5459      2.00000
     33     -18.5280      2.00000
     34     -18.4407      2.00000
     35     -18.3484      2.00000
     36     -18.3205      2.00000
     37     -18.2689      2.00000
     38     -18.2399      2.00000
     39     -18.2015      2.00000
     40     -18.1691      2.00000
     41     -18.1179      2.00000
     42     -18.0845      2.00000
     43     -18.0822      2.00000
     44     -18.0604      2.00000
     45     -18.0296      2.00000
     46     -18.0011      2.00000
     47     -17.9809      2.00000
     48     -17.9272      2.00000
     49     -17.8631      2.00000
     50     -17.6226      2.00000
     51     -17.5413      2.00000
     52     -17.5056      2.00000
     53     -17.4934      2.00000
     54     -17.4836      2.00000
     55     -17.4511      2.00000
     56     -17.3911      2.00000
     57     -17.3710      2.00000
     58     -17.3447      2.00000
     59     -17.3324      2.00000
     60     -17.3218      2.00000
     61     -17.3029      2.00000
     62     -17.2925      2.00000
     63     -17.2786      2.00000
     64     -17.2689      2.00000
     65     -17.2444      2.00000
     66     -17.2348      2.00000
     67     -17.2124      2.00000
     68     -17.2076      2.00000
     69     -17.1933      2.00000
     70     -17.1712      2.00000
     71     -17.1637      2.00000
     72     -17.1433      2.00000
     73     -17.1338      2.00000
     74     -17.1256      2.00000
     75     -17.1117      2.00000
     76     -17.1106      2.00000
     77     -17.0969      2.00000
     78     -17.0767      2.00000
     79     -17.0737      2.00000
     80     -17.0603      2.00000
     81     -17.0523      2.00000
     82     -17.0390      2.00000
     83     -17.0361      2.00000
     84     -17.0183      2.00000
     85     -17.0099      2.00000
     86     -16.9921      2.00000
     87     -16.9851      2.00000
     88     -16.9770      2.00000
     89     -16.9684      2.00000
     90     -16.9622      2.00000
     91     -16.9588      2.00000
     92     -16.9446      2.00000
     93     -16.9400      2.00000
     94     -16.9234      2.00000
     95     -16.9087      2.00000
     96     -16.8998      2.00000
     97     -16.8877      2.00000
     98     -16.8834      2.00000
     99     -16.8716      2.00000
    100     -16.8622      2.00000
    101     -16.8503      2.00000
    102     -16.8436      2.00000
    103     -16.8320      2.00000
    104     -16.8257      2.00000
    105     -16.8204      2.00000
    106     -16.8143      2.00000
    107     -16.7875      2.00000
    108     -16.7742      2.00000
    109     -16.7650      2.00000
    110     -16.7569      2.00000
    111     -16.7456      2.00000
    112     -16.7429      2.00000
    113     -16.7299      2.00000
    114     -16.7219      2.00000
    115     -16.7164      2.00000
    116     -16.7138      2.00000
    117     -16.7084      2.00000
    118     -16.6889      2.00000
    119     -16.6699      2.00000
    120     -16.6413      2.00000
    121     -16.6394      2.00000
    122     -16.6309      2.00000
    123     -16.6174      2.00000
    124     -16.6078      2.00000
    125     -16.5990      2.00000
    126     -16.5876      2.00000
    127     -16.5860      2.00000
    128     -16.5752      2.00000
    129     -16.5531      2.00000
    130     -16.5489      2.00000
    131     -16.5401      2.00000
    132     -16.5171      2.00000
    133     -16.4872      2.00000
    134     -16.4690      2.00000
    135     -16.4486      2.00000
    136     -16.4127      2.00000
    137     -16.3990      2.00000
    138     -16.3810      2.00000
    139     -16.3576      2.00000
    140     -15.7558      2.00000
    141     -15.6775      2.00000
    142     -15.6428      2.00000
    143     -15.6028      2.00000
    144     -15.5568      2.00000
    145     -15.5096      2.00000
    146     -15.4937      2.00000
    147     -15.4846      2.00000
    148     -15.4556      2.00000
    149     -15.4386      2.00000
    150     -15.4043      2.00000
    151     -15.3781      2.00000
    152     -15.3599      2.00000
    153     -15.3467      2.00000
    154     -15.3428      2.00000
    155     -15.3361      2.00000
    156     -15.3158      2.00000
    157     -15.2885      2.00000
    158     -15.2701      2.00000
    159     -15.2602      2.00000
    160     -15.2422      2.00000
    161     -15.2264      2.00000
    162     -15.2132      2.00000
    163     -15.1930      2.00000
    164     -15.1913      2.00000
    165     -15.1861      2.00000
    166     -15.1586      2.00000
    167     -15.1480      2.00000
    168     -15.1451      2.00000
    169     -15.1341      2.00000
    170     -15.1231      2.00000
    171     -15.0965      2.00000
    172     -15.0852      2.00000
    173     -15.0725      2.00000
    174     -15.0616      2.00000
    175     -15.0556      2.00000
    176     -15.0537      2.00000
    177     -15.0209      2.00000
    178     -15.0160      2.00000
    179     -15.0110      2.00000
    180     -14.9770      2.00000
    181     -14.9713      2.00000
    182     -14.9522      2.00000
    183     -14.9375      2.00000
    184     -14.9274      2.00000
    185     -14.9005      2.00000
    186     -14.8970      2.00000
    187     -14.8843      2.00000
    188     -14.8648      2.00000
    189     -14.8425      2.00000
    190     -14.8396      2.00000
    191     -14.8055      2.00000
    192     -14.7804      2.00000
    193     -14.7733      2.00000
    194     -14.7469      2.00000
    195     -14.6415      2.00000
    196     -14.6316      2.00000
    197     -14.5256      2.00000
    198     -14.4753      2.00000
    199      -6.1910      2.00000
    200      -5.3943      2.00000
    201      -5.2715      2.00000
    202      -5.1773      2.00000
    203      -5.1442      2.00000
    204      -5.0433      2.00000
    205      -5.0150      2.00000
    206      -5.0049      2.00000
    207      -4.9491      2.00000
    208      -4.9200      2.00000
    209      -4.9067      2.00000
    210      -4.8215      2.00000
    211      -4.7952      2.00000
    212      -4.7905      2.00000
    213      -4.7083      2.00000
    214      -4.6908      2.00000
    215      -4.6645      2.00000
    216      -4.6155      2.00000
    217      -4.5484      2.00000
    218      -3.5260      2.00000
    219      -3.3806      2.00000
    220      -3.2988      2.00000
    221      -3.2589      2.00000
    222      -3.1806      2.00000
    223      -3.1501      2.00000
    224      -3.1134      2.00000
    225      -3.0919      2.00000
    226      -3.0665      2.00000
    227      -3.0373      2.00000
    228      -3.0144      2.00000
    229      -3.0000      2.00000
    230      -2.9818      2.00000
    231      -2.9782      2.00000
    232      -2.9497      2.00000
    233      -2.9268      2.00000
    234      -2.8770      2.00000
    235      -2.8601      2.00000
    236      -2.8169      2.00000
    237      -2.8072      2.00000
    238      -2.7727      2.00000
    239      -2.7604      2.00000
    240      -2.7550      2.00000
    241      -2.7412      2.00000
    242      -2.7312      2.00000
    243      -2.7223      2.00000
    244      -2.6947      2.00000
    245      -2.6849      2.00000
    246      -2.6784      2.00000
    247      -2.6509      2.00000
    248      -2.6404      2.00000
    249      -2.6234      2.00000
    250      -2.5934      2.00000
    251      -2.5894      2.00000
    252      -2.5812      2.00000
    253      -2.5503      2.00000
    254      -2.5302      2.00000
    255      -2.5272      2.00000
    256      -2.5122      2.00000
    257      -2.4878      2.00000
    258      -2.4497      2.00000
    259      -2.4296      2.00000
    260      -2.4238      2.00000
    261      -2.4054      2.00000
    262      -2.3838      2.00000
    263      -2.3645      2.00000
    264      -2.3379      2.00000
    265      -2.3269      2.00000
    266      -2.2866      2.00000
    267      -2.2744      2.00000
    268      -2.2449      2.00000
    269      -2.2211      2.00000
    270      -2.2172      2.00000
    271      -2.1790      2.00000
    272      -2.1463      2.00000
    273      -2.1270      2.00000
    274      -2.0972      2.00000
    275      -2.0623      2.00000
    276      -1.9494      2.00000
    277      -1.6340      2.00000
    278      -1.3569      2.00000
    279      -1.2037      2.00000
    280      -1.0935      2.00000
    281      -1.0454      2.00000
    282      -1.0121      2.00000
    283      -0.9834      2.00000
    284      -0.9373      2.00000
    285      -0.9140      2.00000
    286      -0.8555      2.00000
    287      -0.8301      2.00000
    288      -0.8193      2.00000
    289      -0.7927      2.00000
    290      -0.7733      2.00000
    291      -0.7538      2.00000
    292      -0.7380      2.00000
    293      -0.7263      2.00000
    294      -0.7019      2.00000
    295      -0.6834      2.00000
    296      -0.6711      2.00000
    297      -0.6469      2.00000
    298      -0.6414      2.00000
    299      -0.6210      2.00000
    300      -0.6025      2.00000
    301      -0.6001      2.00000
    302      -0.5811      2.00000
    303      -0.5548      2.00000
    304      -0.5356      2.00000
    305      -0.5070      2.00000
    306      -0.4941      2.00000
    307      -0.4708      2.00000
    308      -0.4576      2.00000
    309      -0.4449      2.00000
    310      -0.4396      2.00000
    311      -0.4036      2.00000
    312      -0.3903      2.00000
    313      -0.3649      2.00000
    314      -0.3505      2.00000
    315      -0.3463      2.00000
    316      -0.3297      2.00000
    317      -0.3185      2.00000
    318      -0.3131      2.00000
    319      -0.2993      2.00000
    320      -0.2843      2.00000
    321      -0.2641      2.00000
    322      -0.2469      2.00000
    323      -0.2339      2.00000
    324      -0.2225      2.00000
    325      -0.2185      2.00000
    326      -0.1948      2.00000
    327      -0.1781      2.00000
    328      -0.1618      2.00000
    329      -0.1392      2.00000
    330      -0.1341      2.00000
    331      -0.1203      2.00000
    332      -0.1019      2.00000
    333      -0.0872      2.00000
    334      -0.0692      2.00000
    335      -0.0393      2.00000
    336      -0.0209      2.00000
    337      -0.0119      2.00000
    338       0.0023      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0614      2.00000
    342       0.0909      2.00000
    343       0.0982      2.00000
    344       0.1218      2.00000
    345       0.1473      2.00000
    346       0.1805      2.00000
    347       0.1906      2.00000
    348       0.2021      2.00000
    349       0.2158      2.00000
    350       0.2387      2.00000
    351       0.2458      2.00000
    352       0.2741      2.00000
    353       0.2984      2.00000
    354       0.3242      2.00000
    355       0.3303      2.00000
    356       0.3712      2.00000
    357       0.3905      2.00000
    358       0.4186      2.00000
    359       0.4361      2.00000
    360       0.4656      2.00000
    361       0.4830      2.00000
    362       0.5100      2.00000
    363       0.5316      2.00000
    364       0.5649      2.00000
    365       0.6226      2.00000
    366       0.6697      2.00000
    367       0.6919      2.00000
    368       0.7034      2.00000
    369       0.7167      2.00000
    370       0.7942      2.00000
    371       0.8492      2.00000
    372       0.8879      2.00000
    373       0.9209      2.00000
    374       0.9332      2.00000
    375       0.9693      2.00000
    376       1.0032      2.00000
    377       1.0514      2.00000
    378       1.0745      2.00000
    379       1.0892      2.00000
    380       1.0934      2.00000
    381       1.0961      2.00000
    382       1.1126      2.00000
    383       1.1204      2.00000
    384       1.1455      2.00000
    385       1.1892      2.00000
    386       1.1945      2.00000
    387       1.2173      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2674      2.00000
    391       1.2738      2.00000
    392       1.2880      2.00000
    393       1.3062      2.00000
    394       1.3216      2.00000
    395       1.3268      2.00000
    396       1.3290      2.00000
    397       1.3446      2.00000
    398       1.3629      2.00000
    399       1.3862      2.00000
    400       1.3970      2.00000
    401       1.4058      2.00000
    402       1.4094      2.00000
    403       1.4354      2.00000
    404       1.4424      2.00000
    405       1.4668      2.00000
    406       1.4745      2.00000
    407       1.4826      2.00000
    408       1.4868      2.00000
    409       1.5075      2.00000
    410       1.5150      2.00000
    411       1.5569      2.00000
    412       1.5641      2.00000
    413       1.5745      2.00000
    414       1.5860      2.00000
    415       1.5960      2.00000
    416       1.6184      2.00000
    417       1.6284      2.00000
    418       1.6468      2.00000
    419       1.6787      2.00000
    420       1.7083      2.00000
    421       1.7164      2.00000
    422       1.7301      2.00000
    423       1.7478      2.00000
    424       1.7622      2.00000
    425       1.7726      2.00000
    426       1.7974      2.00000
    427       1.8236      2.00000
    428       1.8877      2.00000
    429       1.9195      2.00000
    430       1.9350      2.00000
    431       1.9960      2.00000
    432       2.0259      2.00000
    433       7.5765      0.00000
    434       7.9530      0.00000
    435       8.0345      0.00000
    436       8.1132      0.00000
    437       8.1486      0.00000
    438       8.1736      0.00000
    439       8.3373      0.00000
    440       8.3587      0.00000
    441       8.4075      0.00000
    442       8.4265      0.00000
    443       8.4935      0.00000
    444       8.5109      0.00000
    445       8.5328      0.00000
    446       8.5774      0.00000
    447       8.6366      0.00000
    448       8.6486      0.00000
    449       8.6629      0.00000
    450       8.6738      0.00000
    451       8.7394      0.00000
    452       8.7508      0.00000
    453       8.7651      0.00000
    454       8.8003      0.00000
    455       8.8238      0.00000
    456       8.8276      0.00000
    457       8.8499      0.00000
    458       8.8730      0.00000
    459       8.9167      0.00000
    460       8.9252      0.00000
    461       8.9520      0.00000
    462       8.9767      0.00000
    463       8.9855      0.00000
    464       9.0052      0.00000
    465       9.0239      0.00000
    466       9.0448      0.00000
    467       9.0622      0.00000
    468       9.0958      0.00000
    469       9.0979      0.00000
    470       9.1231      0.00000
    471       9.1418      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1853      0.00000
    475       9.1960      0.00000
    476       9.2187      0.00000
    477       9.2303      0.00000
    478       9.2428      0.00000
    479       9.2652      0.00000
    480       9.2811      0.00000
    481       9.2900      0.00000
    482       9.2963      0.00000
    483       9.3062      0.00000
    484       9.3219      0.00000
    485       9.3317      0.00000
    486       9.3559      0.00000
    487       9.3707      0.00000
    488       9.3766      0.00000
    489       9.4019      0.00000
    490       9.4248      0.00000
    491       9.4268      0.00000
    492       9.4349      0.00000
    493       9.4501      0.00000
    494       9.4668      0.00000
    495       9.4841      0.00000
    496       9.5019      0.00000
    497       9.5241      0.00000
    498       9.5340      0.00000
    499       9.5488      0.00000
    500       9.5636      0.00000
    501       9.5666      0.00000
    502       9.5733      0.00000
    503       9.5878      0.00000
    504       9.6087      0.00000
    505       9.6140      0.00000
    506       9.6345      0.00000
    507       9.6581      0.00000
    508       9.6649      0.00000
    509       9.6724      0.00000
    510       9.6812      0.00000
    511       9.7008      0.00000
    512       9.7212      0.00000
    513       9.7306      0.00000
    514       9.7426      0.00000
    515       9.7453      0.00000
    516       9.7629      0.00000
    517       9.7756      0.00000
    518       9.8015      0.00000
    519       9.8161      0.00000
    520       9.8364      0.00000
    521       9.8496      0.00000
    522       9.8509      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.12468-16737.80405-15832.47115    29.91775    22.34458     6.37548
  Hartree  5548.05302  5651.00385  6121.50703    10.69381    18.63995     6.74656
  E(xc)   -4053.92768 -4053.10632 -4048.89842     0.22286     0.13324     0.03083
  Local   -1860.82674 -2160.93716 -3502.90791   -29.51392   -43.56075   -14.03732
  n-local -2182.69010 -2181.17007 -2199.57192     1.03898     0.17762     0.31300
  augment  1164.27027  1162.44578  1166.38462    -0.88676     0.21903     0.02701
  Kinetic 15136.78441 15104.03875 15082.17141   -15.95426     2.08025     0.24493
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.55802   -51.62573   -49.88285    -4.48153     0.03392    -0.29950
  in kB     -47.48357   -50.48341   -48.77910    -4.38237     0.03317    -0.29287
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.416E+01 0.100E+03   -.112E+03 0.530E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.326E-04 0.948E-04 -.710E-04
   0.102E+03 0.294E+01 0.106E+03   -.121E+03 0.429E+01 -.133E+03   0.195E+02 -.723E+01 0.268E+02   -.140E-03 -.278E-03 0.941E-04
   0.105E+03 0.724E+01 0.901E+02   -.122E+03 0.245E+01 -.116E+03   0.170E+02 -.969E+01 0.264E+02   0.139E-03 0.341E-04 0.258E-03
   -.909E+02 0.148E+01 -.962E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.137E-03 -.339E-04 0.270E-03
   -.108E+03 -.702E+01 -.111E+03   0.126E+03 -.168E+01 0.139E+03   -.176E+02 0.870E+01 -.282E+02   -.146E-03 -.854E-04 -.267E-03
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.917E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   0.172E-05 0.101E-03 0.536E-04
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.671E+00 0.199E+02 0.267E+02   0.108E-04 0.216E-04 0.122E-04
   -.650E+02 0.858E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.334E+01 0.210E+02 0.267E+02   0.290E-03 0.146E-03 0.263E-03
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.145E-01 0.207E+02 0.248E+02   -.177E-03 -.342E-05 0.271E-03
   0.458E+02 -.772E+02 -.892E+02   -.442E+02 0.967E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   0.128E-03 0.617E-04 0.254E-03
   0.702E+02 -.910E+02 -.110E+03   -.731E+02 0.112E+03 0.137E+03   0.288E+01 -.207E+02 -.273E+02   0.435E-04 -.139E-03 -.259E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.817E+00 -.198E+02 -.273E+02   -.520E-04 0.550E-04 0.600E-04
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.225E-04 0.440E-04 -.507E-04
   -.439E+02 -.900E+02 0.102E+03   0.614E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.268E+02   -.756E-04 0.323E-03 0.281E-03
   -.507E+02 -.923E+02 0.973E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.105E+02 0.251E+02   -.841E-04 0.584E-04 0.198E-03
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.829E+01 -.268E+02   -.317E-04 0.262E-03 0.129E-03
   0.567E+02 0.854E+02 -.118E+03   -.727E+02 -.982E+02 0.143E+03   0.160E+02 0.127E+02 -.249E+02   0.285E-03 0.249E-03 -.527E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.961E+01 -.274E+02   0.772E-04 -.935E-04 -.457E-04
   -.928E+02 -.366E+01 0.101E+03   0.110E+03 -.568E+01 -.129E+03   -.176E+02 0.934E+01 0.272E+02   -.284E-05 0.119E-03 0.349E-03
   -.891E+02 0.637E+01 0.969E+02   0.107E+03 -.163E+02 -.125E+03   -.176E+02 0.994E+01 0.281E+02   -.335E-03 -.420E-03 -.757E-03
   -.917E+02 -.165E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   0.833E-04 0.133E-03 0.414E-03
   0.874E+02 -.112E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   -.275E-04 0.217E-04 0.772E-04
   0.850E+02 -.389E+01 -.925E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   0.298E-04 -.146E-03 -.418E-03
   0.878E+02 0.684E+00 -.992E+02   -.105E+03 0.989E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   0.183E-05 0.151E-03 0.452E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.535E+00 -.200E+02 0.273E+02   0.138E-03 0.857E-04 0.145E-03
   0.518E+02 -.735E+02 0.929E+02   -.518E+02 0.927E+02 -.121E+03   0.608E-01 -.193E+02 0.283E+02   0.353E-03 -.229E-03 -.758E-03
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.156E+00 -.195E+02 0.266E+02   -.122E-03 0.215E-04 0.368E-03
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   0.490E-04 0.115E-05 0.340E-04
   -.508E+02 0.760E+02 -.841E+02   0.487E+02 -.949E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   0.413E-04 0.689E-04 -.434E-03
   -.455E+02 0.701E+02 -.993E+02   0.448E+02 -.894E+02 0.128E+03   0.644E+00 0.193E+02 -.284E+02   -.123E-03 0.256E-04 0.468E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   -.398E-05 0.592E-04 0.290E-03
   0.511E+02 0.574E+02 0.915E+02   -.684E+02 -.619E+02 -.120E+03   0.174E+02 0.457E+01 0.288E+02   0.277E-03 0.628E-03 -.687E-03
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.267E+02   0.101E-03 -.460E-04 0.439E-03
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.864E+01 -.271E+02   0.579E-04 0.143E-03 0.972E-04
   -.466E+02 -.612E+02 -.106E+03   0.632E+02 0.687E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   -.435E-04 0.105E-02 -.686E-03
   -.404E+02 -.735E+02 -.984E+02   0.580E+02 0.813E+02 0.127E+03   -.176E+02 -.784E+01 -.283E+02   0.116E-04 -.221E-03 0.357E-03
   -.654E+02 -.238E+02 0.577E+00   0.912E+02 0.429E+02 -.496E+00   -.258E+02 -.191E+02 -.805E-01   0.670E-04 0.167E-04 0.207E-04
   -.672E+02 -.232E+02 0.267E+01   0.929E+02 0.434E+02 -.226E+01   -.256E+02 -.202E+02 -.408E+00   -.183E-03 0.138E-03 -.163E-03
   -.741E+02 -.195E+02 0.995E+01   0.100E+03 0.377E+02 -.105E+02   -.261E+02 -.182E+02 0.562E+00   0.109E-03 0.626E-05 0.312E-03
   0.668E+02 0.234E+02 0.254E+01   -.928E+02 -.420E+02 -.259E+01   0.260E+02 0.187E+02 0.537E-01   0.110E-03 0.147E-03 0.207E-03
   0.781E+02 0.173E+02 -.254E+01   -.102E+03 -.387E+02 0.222E+01   0.240E+02 0.214E+02 0.322E+00   -.183E-03 -.285E-04 -.517E-03
   0.615E+02 0.239E+02 -.631E+00   -.872E+02 -.431E+02 0.101E+01   0.257E+02 0.192E+02 -.378E+00   0.381E-04 0.204E-04 0.195E-03
   0.521E+02 -.410E+02 -.129E+01   -.816E+02 0.537E+02 0.142E+01   0.295E+02 -.127E+02 -.132E+00   0.130E-04 0.648E-04 0.344E-04
   0.534E+02 -.390E+02 0.257E+01   -.832E+02 0.516E+02 -.288E+01   0.298E+02 -.126E+02 0.308E+00   0.442E-03 0.252E-03 -.264E-03
   0.516E+02 -.415E+02 -.346E-01   -.806E+02 0.551E+02 0.882E+00   0.291E+02 -.137E+02 -.847E+00   -.725E-05 0.147E-03 0.341E-03
   -.512E+02 0.446E+02 0.128E+01   0.803E+02 -.575E+02 -.183E+01   -.291E+02 0.128E+02 0.544E+00   -.703E-04 0.450E-04 0.217E-03
   -.560E+02 0.228E+02 -.787E+01   0.863E+02 -.345E+02 0.781E+01   -.303E+02 0.117E+02 0.568E-01   0.104E-03 0.293E-03 -.527E-03
   -.517E+02 0.438E+02 0.141E+01   0.812E+02 -.564E+02 -.131E+01   -.295E+02 0.127E+02 -.991E-01   -.264E-04 0.717E-05 0.148E-03
   0.107E+02 0.666E+02 0.161E-01   -.696E+01 -.985E+02 0.847E-01   -.378E+01 0.319E+02 -.101E+00   0.464E-04 0.616E-04 0.184E-04
   -.549E+01 0.663E+02 -.525E+01   0.108E+02 -.986E+02 0.622E+01   -.535E+01 0.323E+02 -.964E+00   -.453E-04 0.175E-03 -.233E-03
   0.178E+02 0.700E+02 -.411E+01   -.146E+02 -.102E+03 0.511E+01   -.319E+01 0.317E+02 -.100E+01   -.556E-04 -.535E-04 0.349E-03
   -.936E+01 -.682E+02 -.160E+01   0.572E+01 0.100E+03 0.169E+01   0.364E+01 -.319E+02 -.843E-01   0.142E-03 0.899E-04 0.223E-03
   0.129E+02 -.573E+02 -.329E+01   -.197E+02 0.886E+02 0.294E+01   0.685E+01 -.313E+02 0.351E+00   -.173E-03 0.157E-03 -.455E-03
   -.953E+01 -.669E+02 0.329E+01   0.567E+01 0.988E+02 -.332E+01   0.386E+01 -.319E+02 0.344E-01   -.654E-05 0.320E-04 0.198E-03
   -.858E+02 0.131E+02 0.214E+01   0.114E+03 0.172E+01 -.281E+01   -.285E+02 -.148E+02 0.666E+00   0.116E-03 0.917E-04 -.100E-03
   -.786E+02 0.715E+01 0.190E+02   0.106E+03 0.853E+01 -.222E+02   -.276E+02 -.157E+02 0.320E+01   -.328E-04 -.101E-03 -.180E-03
   -.874E+02 0.127E+02 -.376E+01   0.116E+03 0.215E+01 0.386E+01   -.289E+02 -.148E+02 -.100E+00   -.251E-04 0.793E-04 0.327E-03
   0.841E+02 -.136E+02 0.277E+01   -.113E+03 -.127E+01 -.350E+01   0.285E+02 0.149E+02 0.728E+00   0.193E-03 0.811E-04 0.373E-03
   0.702E+02 0.700E+01 0.949E+00   -.969E+02 -.236E+02 -.125E+01   0.267E+02 0.166E+02 0.310E+00   -.220E-03 -.126E-03 -.212E-03
   0.854E+02 -.127E+02 0.675E+01   -.114E+03 -.215E+01 -.754E+01   0.283E+02 0.149E+02 0.795E+00   0.209E-04 0.145E-03 0.211E-03
   0.320E+02 -.810E+02 0.421E+01   -.590E+02 0.983E+02 -.512E+01   0.270E+02 -.172E+02 0.907E+00   0.198E-04 0.867E-05 -.992E-04
   0.415E+02 -.741E+02 0.893E+01   -.692E+02 0.906E+02 -.114E+02   0.277E+02 -.165E+02 0.245E+01   0.255E-03 0.188E-03 -.139E-03
   0.321E+02 -.847E+02 0.512E+01   -.594E+02 0.102E+03 -.595E+01   0.273E+02 -.177E+02 0.836E+00   -.827E-04 0.135E-04 0.240E-03
   -.351E+02 0.833E+02 0.207E+01   0.623E+02 -.101E+03 -.258E+01   -.272E+02 0.176E+02 0.514E+00   0.166E-03 0.535E-04 0.308E-03
   -.565E+02 0.572E+02 -.191E+02   0.847E+02 -.711E+02 0.209E+02   -.282E+02 0.138E+02 -.180E+01   0.131E-03 0.340E-05 -.255E-03
   -.316E+02 0.806E+02 0.257E+01   0.586E+02 -.979E+02 -.270E+01   -.270E+02 0.173E+02 0.133E+00   -.389E-04 -.688E-04 0.212E-03
   0.557E+02 0.674E+02 0.226E+01   -.571E+02 -.995E+02 -.309E+01   0.141E+01 0.321E+02 0.824E+00   0.420E-05 0.615E-04 -.114E-03
   0.574E+02 0.683E+02 0.104E+02   -.593E+02 -.100E+03 -.117E+02   0.192E+01 0.320E+02 0.129E+01   0.929E-05 0.272E-03 -.807E-04
   0.629E+02 0.685E+02 0.981E+01   -.651E+02 -.101E+03 -.113E+02   0.220E+01 0.321E+02 0.149E+01   0.190E-04 0.161E-03 0.165E-03
   -.547E+02 -.671E+02 0.458E+01   0.562E+02 0.990E+02 -.576E+01   -.147E+01 -.320E+02 0.118E+01   -.422E-04 0.126E-03 0.328E-03
   -.451E+02 -.627E+02 -.313E+02   0.459E+02 0.943E+02 0.377E+02   -.794E+00 -.316E+02 -.642E+01   0.330E-04 -.107E-03 -.352E-03
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.993E+02 -.928E+00   -.136E+01 -.320E+02 -.964E-01   0.656E-04 -.309E-04 0.201E-03
   -.129E+00 0.176E+00 0.302E+02   0.977E-01 -.519E-01 -.631E+02   0.315E-01 -.123E+00 0.329E+02   0.146E-04 0.456E-04 0.467E-04
   -.205E+02 -.436E+02 0.318E+02   0.320E+02 0.697E+02 -.472E+02   -.114E+02 -.261E+02 0.154E+02   -.106E-02 -.224E-02 0.144E-02
   -.114E+00 0.171E+01 0.494E+02   -.354E+00 -.220E+01 -.818E+02   0.468E+00 0.489E+00 0.324E+02   -.303E-04 -.491E-04 0.658E-03
   0.371E-01 -.238E+01 0.226E+02   0.325E+00 0.340E+01 -.556E+02   -.361E+00 -.102E+01 0.330E+02   0.105E-04 -.227E-04 0.134E-03
   0.309E+02 0.690E+02 -.517E+02   -.426E+02 -.977E+02 0.666E+02   0.117E+02 0.287E+02 -.148E+02   -.794E-03 -.162E-02 -.238E-02
   0.913E-02 0.278E+00 0.300E+02   -.266E+00 -.549E+00 -.628E+02   0.257E+00 0.271E+00 0.328E+02   0.152E-04 0.412E-04 0.643E-05
   0.106E+03 0.452E+02 0.248E+01   -.104E+03 -.461E+02 -.250E+01   -.194E+01 0.818E+00 0.170E-01   -.521E-04 -.121E-03 -.113E-03
   0.114E+03 0.612E+02 0.141E+02   -.111E+03 -.605E+02 -.143E+02   -.270E+01 -.679E+00 0.226E+00   -.143E-03 0.197E-03 -.313E-03
   0.115E+03 0.348E+02 0.425E+02   -.113E+03 -.361E+02 -.410E+02   -.190E+01 0.131E+01 -.159E+01   0.218E-03 -.166E-04 0.104E-02
   -.105E+03 -.443E+02 -.298E+01   0.104E+03 0.452E+02 0.261E+01   0.189E+01 -.843E+00 0.365E+00   -.107E-03 0.104E-03 0.510E-03
   -.124E+03 -.603E+02 -.816E+01   0.121E+03 0.595E+02 0.917E+01   0.309E+01 0.797E+00 -.101E+01   -.666E-05 -.208E-03 -.135E-02
   -.107E+03 -.484E+02 0.107E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.441E+00   0.110E-03 -.407E-04 0.284E-03
   -.965E+02 0.704E+02 0.285E+01   0.962E+02 -.683E+02 -.286E+01   0.330E+00 -.211E+01 0.167E-01   -.350E-04 0.105E-04 -.429E-04
   -.101E+03 0.614E+02 0.550E+01   0.995E+02 -.594E+02 -.622E+01   0.102E+01 -.198E+01 0.727E+00   0.280E-03 -.679E-03 -.282E-03
   -.102E+03 0.713E+02 0.266E+02   0.102E+03 -.693E+02 -.257E+02   0.160E-01 -.201E+01 -.954E+00   -.191E-06 0.716E-04 0.595E-03
   0.932E+02 -.756E+02 -.327E+01   -.929E+02 0.735E+02 0.285E+01   -.263E+00 0.215E+01 0.426E+00   -.197E-03 -.211E-03 0.334E-03
   0.109E+03 -.471E+02 -.174E+02   -.107E+03 0.451E+02 0.176E+02   -.219E+01 0.204E+01 -.112E+00   0.762E-03 -.327E-03 -.102E-02
   0.928E+02 -.689E+02 0.114E+02   -.924E+02 0.668E+02 -.109E+02   -.346E+00 0.207E+01 -.423E+00   -.634E-04 0.174E-03 0.263E-03
   -.103E+02 -.118E+03 0.367E+01   0.865E+01 0.116E+03 -.367E+01   0.160E+01 0.132E+01 0.197E-02   -.719E-04 0.184E-04 -.280E-05
   0.191E+02 -.116E+03 -.191E+01   -.195E+02 0.113E+03 0.111E+01   0.364E+00 0.216E+01 0.803E+00   -.543E-03 0.103E-03 -.155E-03
   -.143E+02 -.124E+03 0.289E+02   0.124E+02 0.123E+03 -.282E+02   0.183E+01 0.120E+01 -.748E+00   -.160E-03 -.977E-04 0.610E-03
   0.106E+02 0.118E+03 -.650E+01   -.893E+01 -.116E+03 0.603E+01   -.167E+01 -.137E+01 0.475E+00   0.396E-04 -.820E-04 0.250E-03
   -.542E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.957E+00 -.259E+01 -.482E+00   -.577E-03 0.501E-03 -.107E-02
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.481E+00   -.493E-04 -.112E-03 0.241E-03
   -.757E+01 0.357E+01 -.556E+02   0.767E+01 -.359E+01 0.553E+02   -.103E+00 0.185E-01 0.304E+00   -.426E-04 -.486E-04 0.352E-03
   0.193E+01 0.200E+02 -.459E+02   -.165E+01 -.200E+02 0.463E+02   -.276E+00 -.933E-02 -.439E+00   0.503E-04 0.851E-04 -.501E-03
   0.122E+00 0.304E+01 -.492E+02   -.751E-01 -.298E+01 0.495E+02   -.460E-01 -.633E-01 -.287E+00   -.134E-04 -.120E-03 0.478E-04
   0.116E+02 0.658E+01 0.443E+02   -.115E+02 -.634E+01 -.449E+02   -.148E+00 -.230E+00 0.598E+00   0.123E-03 -.160E-03 0.743E-04
   0.931E+01 -.136E+02 0.524E+02   -.957E+01 0.136E+02 -.517E+02   0.260E+00 0.729E-01 -.718E+00   -.158E-04 0.775E-04 -.150E-03
   0.108E+01 -.493E+00 0.545E+02   -.104E+01 0.471E+00 -.545E+02   -.439E-01 0.230E-01 0.187E-01   -.776E-05 -.138E-03 -.143E-03
   0.350E+01 -.367E+00 -.623E+02   -.341E+01 0.335E+00 0.619E+02   -.852E-01 0.332E-01 0.324E+00   0.515E-05 -.186E-03 0.138E-04
   0.711E+01 -.189E+02 -.557E+02   -.757E+01 0.188E+02 0.554E+02   0.459E+00 0.196E+00 0.264E+00   0.642E-04 0.881E-04 -.591E-03
   0.201E+01 0.424E+01 -.311E+02   -.190E+01 -.411E+01 0.322E+02   -.107E+00 -.129E+00 -.107E+01   -.293E-04 -.885E-04 0.784E-03
   -.598E+01 0.220E+01 0.436E+02   0.591E+01 -.220E+01 -.442E+02   0.697E-01 -.566E-02 0.561E+00   -.272E-04 -.164E-03 0.211E-03
   -.133E+02 -.923E+01 0.255E+02   0.131E+02 0.867E+01 -.267E+02   0.227E+00 0.571E+00 0.113E+01   0.495E-05 -.175E-05 -.990E-03
   0.332E+01 0.343E+01 0.729E+02   -.320E+01 -.336E+01 -.723E+02   -.123E+00 -.711E-01 -.669E+00   0.604E-04 -.557E-04 0.667E-03
   0.103E+02 0.412E+02 0.983E+00   -.113E+02 -.404E+02 -.879E+00   0.997E+00 -.741E+00 -.103E+00   0.330E-04 0.129E-03 -.473E-04
   0.692E+01 0.353E+02 0.669E+01   -.811E+01 -.349E+02 -.656E+01   0.119E+01 -.402E+00 -.128E+00   -.673E-04 -.344E-03 -.172E-03
   0.112E+02 0.426E+02 -.162E+01   -.122E+02 -.417E+02 0.212E+01   0.103E+01 -.955E+00 -.491E+00   -.104E-03 0.233E-03 0.383E-03
   -.849E+01 -.417E+02 0.192E+01   0.954E+01 0.409E+02 -.199E+01   -.105E+01 0.835E+00 0.787E-01   0.126E-03 -.501E-04 0.247E-03
   -.140E+02 -.319E+02 -.237E+01   0.158E+02 0.309E+02 0.232E+01   -.175E+01 0.104E+01 0.464E-01   -.231E-03 -.220E-03 -.471E-03
   -.859E+01 -.416E+02 0.325E+01   0.966E+01 0.409E+02 -.295E+01   -.107E+01 0.765E+00 -.298E+00   0.187E-04 0.240E-03 0.210E-03
   -.412E+02 -.131E+02 0.160E+01   0.411E+02 0.118E+02 -.151E+01   0.151E+00 0.130E+01 -.972E-01   0.843E-04 -.391E-05 -.193E-04
   -.439E+02 -.649E+01 0.631E+01   0.438E+02 0.558E+01 -.647E+01   0.171E-01 0.902E+00 0.156E+00   0.324E-03 0.225E-03 -.102E-03
   -.461E+02 -.176E+02 0.518E+00   0.455E+02 0.161E+02 0.125E+00   0.555E+00 0.147E+01 -.643E+00   -.125E-03 -.151E-03 0.333E-03
   0.425E+02 0.143E+02 0.391E+01   -.421E+02 -.130E+02 -.409E+01   -.345E+00 -.127E+01 0.179E+00   0.223E-03 0.206E-03 0.241E-03
   0.463E+02 0.485E+00 -.713E+01   -.464E+02 0.152E+01 0.690E+01   0.204E-01 -.201E+01 0.233E+00   0.159E-03 -.722E-04 -.518E-03
   0.402E+02 0.121E+02 0.291E+01   -.401E+02 -.108E+02 -.263E+01   -.130E+00 -.128E+01 -.285E+00   -.148E-03 -.700E-04 0.219E-03
   0.316E+02 -.285E+02 0.312E+00   -.305E+02 0.290E+02 -.208E+00   -.113E+01 -.508E+00 -.104E+00   0.423E-04 0.681E-04 -.280E-04
   0.250E+02 -.234E+02 -.293E+00   -.245E+02 0.241E+02 -.564E+00   -.514E+00 -.709E+00 0.858E+00   -.362E-04 0.853E-03 -.751E-04
   0.326E+02 -.279E+02 0.398E+01   -.315E+02 0.283E+02 -.337E+01   -.113E+01 -.399E+00 -.616E+00   0.177E-03 0.215E-05 0.272E-03
   -.309E+02 0.279E+02 -.932E-01   0.297E+02 -.284E+02 -.581E-01   0.123E+01 0.553E+00 0.151E+00   -.120E-03 0.145E-03 0.232E-03
   -.170E+02 0.179E+02 -.165E+02   0.168E+02 -.181E+02 0.148E+02   0.273E+00 0.209E+00 0.171E+01   0.268E-03 0.401E-03 -.739E-03
   -.306E+02 0.295E+02 0.300E+01   0.294E+02 -.301E+02 -.261E+01   0.116E+01 0.526E+00 -.394E+00   0.128E-03 -.138E-03 0.145E-03
   0.823E+00 0.988E+00 -.779E+02   -.908E+00 -.122E+01 0.857E+02   0.866E-01 0.228E+00 -.783E+01   -.886E-05 -.266E-04 -.119E-04
   -.122E+02 -.208E+02 -.339E+02   0.143E+02 0.259E+02 0.372E+02   -.209E+01 -.507E+01 -.335E+01   -.191E-04 -.555E-04 -.145E-03
   -.325E+00 -.368E+00 -.755E+02   0.375E+00 0.427E+00 0.834E+02   -.501E-01 -.587E-01 -.785E+01   0.262E-05 0.406E-05 0.109E-04
   -.990E-02 0.343E+00 -.750E+02   0.111E-01 -.372E+00 0.828E+02   -.559E-03 0.297E-01 -.786E+01   -.170E-05 -.165E-05 0.324E-04
   -.154E+01 -.653E+01 0.515E+02   0.171E+01 0.716E+01 -.582E+02   -.175E+00 -.643E+00 0.666E+01   -.665E-04 -.143E-03 -.114E-03
   -.757E+00 -.396E+00 -.713E+02   0.844E+00 0.474E+00 0.792E+02   -.870E-01 -.770E-01 -.787E+01   0.267E-05 0.229E-05 0.940E-04
   0.199E+02 0.418E+02 -.324E+02   -.226E+02 -.481E+02 0.359E+02   0.271E+01 0.628E+01 -.346E+01   -.350E-04 -.796E-04 -.290E-05
 -----------------------------------------------------------------------------------------------
   -.254E+00 -.134E+01 -.979E+02   -.142E-12 0.206E-12 -.284E-13   0.258E+00 0.134E+01 0.979E+02   0.221E-03 0.559E-03 0.104E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84562      0.68197      0.43304         0.000400      0.001005      0.000258
      2.71884      0.59479      7.40908        -0.001960      0.000187      0.000909
      2.89476      0.69388     14.24610        -0.001716     -0.000160      0.001121
      1.87293      7.54348      6.39506         0.001647      0.001922      0.000845
      1.99833      7.58348     13.29062         0.001279      0.001439     -0.001052
      1.86974      7.54917     20.22101        -0.000433      0.000475      0.000685
      7.54950      2.10929      0.43795         0.001118      0.000351      0.000525
      7.62512      2.08282      7.38448         0.004193     -0.000081      0.002380
      7.48961      2.11095     14.26819         0.001064     -0.001736      0.001689
     -2.65629      6.12043      6.36950         0.000988      0.000584     -0.000364
     -2.85068      6.21919     13.26135        -0.002408      0.000384     -0.000942
     -2.70319      6.13148     20.21437         0.000177      0.000701      0.000091
      3.94390      5.47219      0.44109         0.000362      0.001276      0.000280
      3.97381      5.55360      7.38304         0.000933     -0.002606     -0.000780
      3.95482      5.47360     14.28707        -0.000613      0.002871      0.000846
      0.82617      2.87727      6.41854         0.000748      0.002770      0.000115
      0.77742      2.43077     13.07319        -0.000292     -0.006691     -0.003124
      0.82391      2.83831     20.20051         0.000477     -0.000513     -0.000347
      1.94201      7.59597      3.89587         0.000482      0.001946      0.000647
      1.97937      7.55707     10.79753        -0.008726     -0.004926     -0.002134
      1.94657      7.58697     17.72261         0.000529      0.000921      0.001030
      2.90593      0.72419      2.93487         0.000731      0.001162      0.000349
      2.96455      0.74927      9.88838        -0.001548     -0.000882     -0.000280
      2.87794      0.72480     16.75141         0.000253      0.001439      0.001038
     -2.74368      6.14557      3.87363         0.002192      0.000537     -0.000420
     -2.73761      6.13010     10.77754         0.006817     -0.003339     -0.001424
     -2.75054      6.13891     17.71194        -0.000033     -0.000288      0.000352
      7.46739      2.15034      2.93827         0.000293      0.001231      0.000634
      7.36733      2.22609      9.86019         0.001862     -0.000504      0.000745
      7.47878      2.18202     16.76573        -0.002248      0.000850      0.001737
      0.82768      2.76819      3.91247         0.000395      0.000682      0.000086
      0.86153      3.00604     10.65801         0.000946      0.001592     -0.002117
      0.82658      2.82842     17.69496         0.000401      0.000789     -0.000186
      3.95417      5.38433      2.94214         0.000832      0.000695      0.000222
      3.94389      5.44691      9.88424        -0.000838      0.000565     -0.002283
      3.94160      5.32140     16.78279         0.000223     -0.002314      0.000680
     -0.84007      4.02052      1.68557         0.000872      0.000978      0.000475
     -0.89407      4.07673      8.60348         0.000880      0.002001      0.001881
     -0.82098      4.00329     15.45088         0.000488     -0.001368      0.001082
      5.62146      4.25890      5.13496         0.001621      0.001152     -0.000627
      5.69105      4.17969     12.04661         0.000099     -0.000129     -0.001360
      5.62557      4.24272     18.97150        -0.000047      0.000221      0.000695
      1.70992      5.52051      1.69270         0.000480      0.001303      0.000859
      1.72087      5.56289      8.60382        -0.000224      0.000498     -0.001556
      1.71255      5.55141     15.52213         0.000447      0.001140      0.001258
      3.05989      2.72434      5.15629        -0.000069      0.001298      0.000179
      3.06902      2.69593     11.99292        -0.000238      0.000848     -0.000867
      3.06389      2.74466     18.94869         0.000597      0.000567     -0.000200
     -0.85714      6.99209      1.68270         0.000854      0.000990      0.000385
     -0.84820      6.98399      8.63742         0.000479      0.000478     -0.000887
     -0.86821      6.99471     15.51888        -0.001376      0.000409      0.001276
      5.65167      1.28791      5.15157         0.001225      0.001394      0.001375
      5.65625      1.25491     12.03723        -0.000603     -0.000293     -0.001016
      5.63956      1.28081     18.95643        -0.000117      0.000873      0.000609
      5.02890      1.03146      1.64347         0.000754      0.001295      0.000238
      4.98901      1.04107      8.46586        -0.002582      0.001544     -0.000551
      5.03880      1.03005     15.50201        -0.000415     -0.000001     -0.000734
     -0.24794      7.25088      5.10316         0.000828      0.001796      0.001673
     -0.15936      7.19218     12.05900        -0.004048      0.001037      0.006660
     -0.24662      7.24012     18.91389         0.000277      0.000664      0.000008
      6.15114      3.83424      1.63388         0.000504      0.000939     -0.000322
      6.12203      3.84176      8.44797         0.001811     -0.001624      0.000584
      6.15380      3.86795     15.45701         0.000202      0.000548     -0.001831
     -1.36573      4.41293      5.08873         0.001364      0.000601      0.000403
     -1.34896      4.52919     12.12984         0.000406     -0.002774      0.005225
     -1.36869      4.43236     18.94178        -0.000080      0.000496      0.000879
      3.15270      3.40013      1.64161         0.000276      0.001071      0.000231
      3.16563      3.44905      8.54582         0.000308      0.000042      0.000577
      3.09879      3.39428     15.41127        -0.001021      0.000724     -0.002702
      1.62432      4.85179      5.10201         0.000714      0.001497     -0.000660
      1.60478      4.75146     12.28483        -0.001681     -0.001881      0.002428
      1.61512      4.86289     18.94549         0.000010      0.000074      0.000616
      4.77748      8.26781      1.91473         0.000514      0.000857      0.001137
      4.72227      8.20083      9.13467         0.000239     -0.001917     -0.005429
      4.76587      8.26509     15.85953        -0.000383      0.000028      0.001342
      4.78011      8.25741      5.36425         0.001226      0.001069     -0.001531
      0.06642      0.21524     11.83097        -0.006720     -0.009893     -0.009126
      4.77658      8.26466     19.16365         0.000058      0.000211      0.000386
      1.19374      2.06683      1.66294         0.000323      0.000820      0.000261
      1.18352      2.03943      8.56436         0.000185      0.002577     -0.001312
      1.16893      2.02047     15.51467        -0.000533     -0.000291     -0.001045
      3.57670      6.19691      5.10149         0.000805      0.001371     -0.000211
      3.55900      6.13167     12.12461        -0.001694      0.000084     -0.000226
      3.57394      6.19075     18.96696         0.000137      0.000176     -0.000034
      2.38589      8.27037      1.66321         0.000462      0.000907      0.000519
      7.09719      0.02670      8.54169        -0.002450     -0.000229      0.001583
      7.18685      0.01012     15.54620        -0.000292     -0.000564      0.000169
     -2.38640      8.26800      5.09157         0.000858      0.000982      0.000054
     -2.17665      8.24427     12.05098        -0.003269     -0.000145      0.001107
     -2.37742      8.26960     18.95982         0.000174      0.000504      0.000231
      5.96974      6.19669      1.65782         0.000458      0.000818      0.000264
     -3.43689      6.18311      8.51441         0.004030     -0.001813      0.000938
      5.94208      6.22439     15.53690        -0.000139      0.000380     -0.000190
      8.35729      2.05345      5.09706         0.000364      0.000621      0.000505
      7.98338      2.26500     12.05029         0.000687     -0.002578      0.001770
      8.35378      2.07094     18.96240        -0.000002      0.000342      0.000350
      0.01559      5.51617      6.83672         0.000891      0.000378      0.000311
      0.00823      5.58097     13.85659        -0.000685     -0.000642      0.002196
      0.00283      5.52259     20.69473         0.000540      0.001059      0.000339
      4.75585      2.79049      6.78602        -0.000103      0.003167      0.000507
      4.74212      2.73413     13.78577        -0.000541     -0.000096     -0.001102
      4.77196      2.75005     20.66563        -0.000033      0.000688      0.000278
      4.78053      2.75487      3.38188         0.000987      0.000934      0.000276
      4.75772      2.74648     10.25551         0.000166      0.000010      0.000044
      4.77461      2.78408     17.25590         0.000241      0.000542     -0.000422
     -0.00313      5.51621      3.37082         0.000257      0.001593      0.000467
      0.05038      5.44735     10.30835        -0.000038      0.002326      0.002065
     -0.00296      5.49260     17.24476        -0.000251     -0.000030      0.000859
      3.67630      0.24987      1.67277         0.000559      0.001370      0.000585
      3.65656      0.23538      8.59325        -0.001385      0.002605     -0.000223
      3.68320      0.25625     15.51711        -0.000952     -0.000153      0.000374
      1.10729      8.02718      5.13067         0.000676      0.002911      0.001330
      1.17668      8.00248     12.04519        -0.003636      0.000005      0.000922
      1.10586      8.02219     18.95640         0.000107      0.000090      0.000312
      7.50251      3.05059      1.67293         0.000787      0.000903      0.000542
      7.47921      3.07879      8.56285         0.000379     -0.001058      0.001542
      7.49147      3.06742     15.49815         0.000279     -0.000408      0.000114
     -2.70718      5.21025      5.10994         0.000638      0.000201      0.000076
     -2.73781      5.25509     12.05388         0.001077     -0.002154      0.000344
     -2.72073      5.21553     18.96328         0.000578      0.000744      0.000402
      3.15531      4.96224      1.67874         0.000633      0.000968      0.000586
      3.16909      5.01238      8.59311         0.002593      0.001008      0.000168
      3.14094      4.95246     15.50923        -0.000597      0.000919     -0.000335
      1.61479      3.28964      5.14280         0.001638      0.001127      0.000019
      1.61070      3.21907     11.99637         0.000934     -0.001497     -0.001581
      1.61677      3.29985     18.95086        -0.000291      0.000335     -0.000277
      4.76938      8.22902      6.34159         0.000847     -0.000237     -0.000973
      0.40034      1.04365     12.32754        -0.003673     -0.008732     -0.010031
     -4.76900      8.27216     20.14244         0.000262      0.000468     -0.000170
      4.77768      8.26404      2.89299         0.000582      0.000861      0.000832
      0.10465      0.33926     10.81871        -0.006075     -0.012468     -0.009378
     -4.77496      8.27517     16.83902         0.000201      0.000633      0.001881
      4.37540      7.39094      9.57430        -0.004150     -0.013422     -0.002483
 -----------------------------------------------------------------------------------
    total drift:                                0.003994      0.002882     -0.007738


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70430507 eV

  energy  without entropy=     -941.70430507  energy(sigma->0) =     -941.70430507
 
 d Force = 0.1189207E-03[ 0.105E-03, 0.133E-03]  d Energy = 0.1201568E-03-0.124E-05
 d Force =-0.1905369E-01[-0.192E-01,-0.189E-01]  d Ewald  =-0.1905369E-01-0.215E-08


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


    POTLOK:  cpu time    0.07: real time    0.08


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


 stress matrix after NEB project (eV)
    -48.55802     -4.48153     -0.29950
     -4.48153    -51.62573      0.03392
     -0.29950      0.03392    -49.88285
  FORCES: max atom, RMS     0.016742    0.003582
  FORCE total and by dimension    0.041306    0.013422
  Stress total and by dimension   86.900783   51.625734
 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=   0.1763
 eigenvalue spectrum of G is  0.1763


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


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

 real space projection operators:
  total allocation   :      61459.01 KBytes
  max/ min on nodes  :       5759.30       4792.86

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.35: real time    8.39


----------------------------------------- Iteration   34(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.4151896E-04  (-0.9542058E-03)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841128 magnetization 

 Broyden mixing:
  rms(total) = 0.22527E-02    rms(broyden)= 0.22405E-02
  rms(prec ) = 0.22891E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96060395
  -Hartree energ DENC   =    -17320.55387682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94287981
  PAW double counting   =    101777.98619711  -101774.54320966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64413395
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70434697 eV

  energy without entropy =     -941.70434697  energy(sigma->0) =     -941.70434697


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




----------------------------------------- Iteration   34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.2266675E-04  (-0.2558683E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8840946 magnetization 

 Broyden mixing:
  rms(total) = 0.10033E-02    rms(broyden)= 0.10001E-02
  rms(prec ) = 0.10479E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9754
  0.9754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96060395
  -Hartree energ DENC   =    -17320.54526729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94229850
  PAW double counting   =    101778.38060469  -101774.93749490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65230716
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70436964 eV

  energy without entropy =     -941.70436964  energy(sigma->0) =     -941.70436964


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




----------------------------------------- Iteration   34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.10

 eigenvalue-minimisations  :  3711
 total energy-change (2. order) : 0.1961729E-05  (-0.8015168E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841067 magnetization 

 Broyden mixing:
  rms(total) = 0.61167E-03    rms(broyden)= 0.61118E-03
  rms(prec ) = 0.63994E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5506
  1.0378  2.0635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96060395
  -Hartree energ DENC   =    -17320.54332413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94215740
  PAW double counting   =    101778.38129946  -101774.93809415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65420278
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70436768 eV

  energy without entropy =     -941.70436768  energy(sigma->0) =     -941.70436768


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




----------------------------------------- Iteration   34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.58: real time    0.58
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.94: real time    0.94

 eigenvalue-minimisations  :  3082
 total energy-change (2. order) : 0.4030007E-06  (-0.4068872E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841067 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96060395
  -Hartree energ DENC   =    -17320.54318030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94215767
  PAW double counting   =    101778.38543808  -101774.94214293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65443632
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70436728 eV

  energy without entropy =     -941.70436728  energy(sigma->0) =     -941.70436728


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




 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 -71.2507       2 -71.6410       3 -71.5779       4 -71.3778       5 -71.7977
       6 -71.2405       7 -71.2390       8 -71.6273       9 -71.6103      10 -71.4176
      11 -71.7466      12 -71.2555      13 -71.2530      14 -71.5258      15 -71.5878
      16 -71.3829      17 -72.0724      18 -71.2389      19 -71.3377      20 -71.8019
      21 -71.3051      22 -71.2377      23 -71.6535      24 -71.4479      25 -71.3510
      26 -71.7179      27 -71.3149      28 -71.2281      29 -71.7146      30 -71.4312
      31 -71.3384      32 -71.7474      33 -71.3173      34 -71.2399      35 -71.7305
      36 -71.4485      37 -71.4662      38 -71.8187      39 -71.7823      40 -71.6163
      41 -72.0387      42 -71.5169      43 -71.4721      44 -71.7560      45 -71.7430
      46 -71.6228      47 -71.9641      48 -71.5129      49 -71.4709      50 -71.8230
      51 -71.7724      52 -71.5922      53 -72.1139      54 -71.5002      55 -71.4470
      56 -71.8759      57 -71.7090      58 -71.5664      59 -72.1246      60 -71.4860
      61 -71.4419      62 -71.8310      63 -71.6977      64 -71.5630      65 -72.0464
      66 -71.4966      67 -71.4527      68 -71.7805      69 -71.7338      70 -71.5792
      71 -72.0406      72 -71.4908      73 -70.9229      74 -71.5008      75 -71.0874
      76 -71.0888      77 -73.3978      78 -70.9729      79 -44.3500      80 -44.9476
      81 -44.6943      82 -44.4528      83 -45.2551      84 -44.3766      85 -44.3187
      86 -44.7504      87 -44.5225      88 -44.4662      89 -44.9457      90 -44.3792
      91 -44.3207      92 -44.8322      93 -44.5340      94 -44.4528      95 -45.0753
      96 -44.3678      97 -44.8671      98 -44.8944      99 -44.6451     100 -44.7207
     101 -45.0309     102 -44.5666     103 -44.7145     104 -45.0863     105 -44.8092
     106 -44.6205     107 -45.0476     108 -44.7251     109 -86.2861     110 -86.6773
     111 -86.5528     112 -86.4020     113 -86.8786     114 -86.3194     115 -86.2811
     116 -86.6721     117 -86.5621     118 -86.4203     119 -86.8121     120 -86.3303
     121 -86.2894     122 -86.6423     123 -86.5610     124 -86.4187     125 -86.8961
     126 -86.3271     127 -35.8458     128 -36.6871     129 -35.6910     130 -35.6507
     131 -36.2561     132 -35.7143     133 -36.2205
 
 
 
 E-fermi :   2.2563     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3688      2.00000
      2     -36.2197      2.00000
      3     -36.1969      2.00000
      4     -36.1610      2.00000
      5     -36.1464      2.00000
      6     -36.0854      2.00000
      7     -36.0601      2.00000
      8     -36.0281      2.00000
      9     -35.9756      2.00000
     10     -35.9559      2.00000
     11     -35.9185      2.00000
     12     -35.8780      2.00000
     13     -35.8539      2.00000
     14     -35.8434      2.00000
     15     -35.8219      2.00000
     16     -35.8131      2.00000
     17     -35.7595      2.00000
     18     -35.7366      2.00000
     19     -35.6859      2.00000
     20     -35.6599      2.00000
     21     -35.6490      2.00000
     22     -35.5902      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5039      2.00000
     26     -35.5008      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6249      2.00000
     32     -18.5528      2.00000
     33     -18.5355      2.00000
     34     -18.4086      2.00000
     35     -18.3706      2.00000
     36     -18.2973      2.00000
     37     -18.2739      2.00000
     38     -18.2349      2.00000
     39     -18.2328      2.00000
     40     -18.1565      2.00000
     41     -18.1345      2.00000
     42     -18.0878      2.00000
     43     -18.0756      2.00000
     44     -18.0670      2.00000
     45     -18.0112      2.00000
     46     -18.0046      2.00000
     47     -17.9804      2.00000
     48     -17.8986      2.00000
     49     -17.8957      2.00000
     50     -17.6698      2.00000
     51     -17.5609      2.00000
     52     -17.5161      2.00000
     53     -17.5056      2.00000
     54     -17.4724      2.00000
     55     -17.4300      2.00000
     56     -17.4110      2.00000
     57     -17.3945      2.00000
     58     -17.3579      2.00000
     59     -17.3414      2.00000
     60     -17.3190      2.00000
     61     -17.2985      2.00000
     62     -17.2940      2.00000
     63     -17.2820      2.00000
     64     -17.2620      2.00000
     65     -17.2428      2.00000
     66     -17.2357      2.00000
     67     -17.1962      2.00000
     68     -17.1788      2.00000
     69     -17.1743      2.00000
     70     -17.1624      2.00000
     71     -17.1560      2.00000
     72     -17.1496      2.00000
     73     -17.1405      2.00000
     74     -17.1344      2.00000
     75     -17.1184      2.00000
     76     -17.1039      2.00000
     77     -17.0873      2.00000
     78     -17.0797      2.00000
     79     -17.0607      2.00000
     80     -17.0556      2.00000
     81     -17.0514      2.00000
     82     -17.0289      2.00000
     83     -17.0116      2.00000
     84     -17.0113      2.00000
     85     -17.0072      2.00000
     86     -16.9882      2.00000
     87     -16.9804      2.00000
     88     -16.9773      2.00000
     89     -16.9655      2.00000
     90     -16.9631      2.00000
     91     -16.9558      2.00000
     92     -16.9455      2.00000
     93     -16.9409      2.00000
     94     -16.9292      2.00000
     95     -16.9120      2.00000
     96     -16.9026      2.00000
     97     -16.8850      2.00000
     98     -16.8776      2.00000
     99     -16.8708      2.00000
    100     -16.8587      2.00000
    101     -16.8457      2.00000
    102     -16.8420      2.00000
    103     -16.8309      2.00000
    104     -16.8276      2.00000
    105     -16.8179      2.00000
    106     -16.8098      2.00000
    107     -16.8021      2.00000
    108     -16.7890      2.00000
    109     -16.7807      2.00000
    110     -16.7578      2.00000
    111     -16.7491      2.00000
    112     -16.7384      2.00000
    113     -16.7172      2.00000
    114     -16.7155      2.00000
    115     -16.7132      2.00000
    116     -16.7075      2.00000
    117     -16.6935      2.00000
    118     -16.6907      2.00000
    119     -16.6736      2.00000
    120     -16.6612      2.00000
    121     -16.6461      2.00000
    122     -16.6328      2.00000
    123     -16.6132      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5895      2.00000
    127     -16.5795      2.00000
    128     -16.5760      2.00000
    129     -16.5557      2.00000
    130     -16.5540      2.00000
    131     -16.5399      2.00000
    132     -16.5020      2.00000
    133     -16.5003      2.00000
    134     -16.4687      2.00000
    135     -16.4309      2.00000
    136     -16.4305      2.00000
    137     -16.4131      2.00000
    138     -16.3657      2.00000
    139     -16.3572      2.00000
    140     -15.7478      2.00000
    141     -15.6809      2.00000
    142     -15.6701      2.00000
    143     -15.6380      2.00000
    144     -15.5588      2.00000
    145     -15.5041      2.00000
    146     -15.4703      2.00000
    147     -15.4626      2.00000
    148     -15.4396      2.00000
    149     -15.4382      2.00000
    150     -15.4122      2.00000
    151     -15.3822      2.00000
    152     -15.3508      2.00000
    153     -15.3475      2.00000
    154     -15.3456      2.00000
    155     -15.3341      2.00000
    156     -15.3277      2.00000
    157     -15.2940      2.00000
    158     -15.2735      2.00000
    159     -15.2675      2.00000
    160     -15.2379      2.00000
    161     -15.2067      2.00000
    162     -15.1933      2.00000
    163     -15.1903      2.00000
    164     -15.1852      2.00000
    165     -15.1830      2.00000
    166     -15.1622      2.00000
    167     -15.1455      2.00000
    168     -15.1341      2.00000
    169     -15.1278      2.00000
    170     -15.1190      2.00000
    171     -15.1025      2.00000
    172     -15.0996      2.00000
    173     -15.0780      2.00000
    174     -15.0703      2.00000
    175     -15.0697      2.00000
    176     -15.0216      2.00000
    177     -15.0066      2.00000
    178     -15.0048      2.00000
    179     -14.9855      2.00000
    180     -14.9763      2.00000
    181     -14.9724      2.00000
    182     -14.9431      2.00000
    183     -14.9387      2.00000
    184     -14.9330      2.00000
    185     -14.9293      2.00000
    186     -14.9038      2.00000
    187     -14.8790      2.00000
    188     -14.8727      2.00000
    189     -14.8417      2.00000
    190     -14.8392      2.00000
    191     -14.8373      2.00000
    192     -14.7762      2.00000
    193     -14.7718      2.00000
    194     -14.7565      2.00000
    195     -14.6565      2.00000
    196     -14.6415      2.00000
    197     -14.5368      2.00000
    198     -14.4707      2.00000
    199      -6.1893      2.00000
    200      -5.4866      2.00000
    201      -5.2168      2.00000
    202      -5.1764      2.00000
    203      -5.1634      2.00000
    204      -5.1038      2.00000
    205      -5.0172      2.00000
    206      -4.9980      2.00000
    207      -4.9575      2.00000
    208      -4.9082      2.00000
    209      -4.8971      2.00000
    210      -4.8266      2.00000
    211      -4.7769      2.00000
    212      -4.7623      2.00000
    213      -4.6778      2.00000
    214      -4.6712      2.00000
    215      -4.6572      2.00000
    216      -4.6038      2.00000
    217      -4.6024      2.00000
    218      -3.3593      2.00000
    219      -3.3207      2.00000
    220      -3.2837      2.00000
    221      -3.2362      2.00000
    222      -3.1515      2.00000
    223      -3.1009      2.00000
    224      -3.0837      2.00000
    225      -3.0532      2.00000
    226      -3.0512      2.00000
    227      -2.9799      2.00000
    228      -2.9668      2.00000
    229      -2.9569      2.00000
    230      -2.9288      2.00000
    231      -2.9170      2.00000
    232      -2.8987      2.00000
    233      -2.8752      2.00000
    234      -2.8577      2.00000
    235      -2.8523      2.00000
    236      -2.8343      2.00000
    237      -2.8124      2.00000
    238      -2.7974      2.00000
    239      -2.7843      2.00000
    240      -2.7755      2.00000
    241      -2.7657      2.00000
    242      -2.7514      2.00000
    243      -2.7286      2.00000
    244      -2.7114      2.00000
    245      -2.6759      2.00000
    246      -2.6602      2.00000
    247      -2.6439      2.00000
    248      -2.6380      2.00000
    249      -2.6260      2.00000
    250      -2.6172      2.00000
    251      -2.5993      2.00000
    252      -2.5936      2.00000
    253      -2.5501      2.00000
    254      -2.5265      2.00000
    255      -2.5157      2.00000
    256      -2.5114      2.00000
    257      -2.4940      2.00000
    258      -2.4752      2.00000
    259      -2.4626      2.00000
    260      -2.4535      2.00000
    261      -2.3981      2.00000
    262      -2.3836      2.00000
    263      -2.3722      2.00000
    264      -2.3583      2.00000
    265      -2.3528      2.00000
    266      -2.3259      2.00000
    267      -2.3075      2.00000
    268      -2.2945      2.00000
    269      -2.2877      2.00000
    270      -2.2086      2.00000
    271      -2.2041      2.00000
    272      -2.1984      2.00000
    273      -2.1785      2.00000
    274      -2.1747      2.00000
    275      -2.1724      2.00000
    276      -1.9474      2.00000
    277      -1.6404      2.00000
    278      -1.3340      2.00000
    279      -1.2597      2.00000
    280      -1.2422      2.00000
    281      -1.0770      2.00000
    282      -1.0639      2.00000
    283      -1.0099      2.00000
    284      -0.9574      2.00000
    285      -0.9195      2.00000
    286      -0.9152      2.00000
    287      -0.8833      2.00000
    288      -0.8659      2.00000
    289      -0.8502      2.00000
    290      -0.8259      2.00000
    291      -0.7606      2.00000
    292      -0.7506      2.00000
    293      -0.7172      2.00000
    294      -0.7122      2.00000
    295      -0.6773      2.00000
    296      -0.6503      2.00000
    297      -0.6422      2.00000
    298      -0.6261      2.00000
    299      -0.6086      2.00000
    300      -0.5888      2.00000
    301      -0.5739      2.00000
    302      -0.5641      2.00000
    303      -0.5541      2.00000
    304      -0.5366      2.00000
    305      -0.5183      2.00000
    306      -0.4951      2.00000
    307      -0.4546      2.00000
    308      -0.4362      2.00000
    309      -0.4127      2.00000
    310      -0.4062      2.00000
    311      -0.4016      2.00000
    312      -0.3899      2.00000
    313      -0.3856      2.00000
    314      -0.3762      2.00000
    315      -0.3705      2.00000
    316      -0.3512      2.00000
    317      -0.3204      2.00000
    318      -0.3101      2.00000
    319      -0.2946      2.00000
    320      -0.2838      2.00000
    321      -0.2681      2.00000
    322      -0.2595      2.00000
    323      -0.2311      2.00000
    324      -0.2268      2.00000
    325      -0.1931      2.00000
    326      -0.1845      2.00000
    327      -0.1361      2.00000
    328      -0.1294      2.00000
    329      -0.1202      2.00000
    330      -0.1131      2.00000
    331      -0.1022      2.00000
    332      -0.0966      2.00000
    333      -0.0758      2.00000
    334      -0.0636      2.00000
    335      -0.0361      2.00000
    336      -0.0070      2.00000
    337       0.0009      2.00000
    338       0.0212      2.00000
    339       0.0594      2.00000
    340       0.0711      2.00000
    341       0.0911      2.00000
    342       0.1462      2.00000
    343       0.1547      2.00000
    344       0.1623      2.00000
    345       0.1743      2.00000
    346       0.2077      2.00000
    347       0.2205      2.00000
    348       0.2274      2.00000
    349       0.2612      2.00000
    350       0.2661      2.00000
    351       0.2712      2.00000
    352       0.2734      2.00000
    353       0.2827      2.00000
    354       0.3082      2.00000
    355       0.3606      2.00000
    356       0.3667      2.00000
    357       0.3739      2.00000
    358       0.3898      2.00000
    359       0.3997      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4443      2.00000
    363       0.5065      2.00000
    364       0.5102      2.00000
    365       0.5559      2.00000
    366       0.6335      2.00000
    367       0.6364      2.00000
    368       0.7344      2.00000
    369       0.7666      2.00000
    370       0.7898      2.00000
    371       0.8846      2.00000
    372       0.9077      2.00000
    373       0.9266      2.00000
    374       0.9809      2.00000
    375       0.9977      2.00000
    376       1.0058      2.00000
    377       1.0258      2.00000
    378       1.0329      2.00000
    379       1.0627      2.00000
    380       1.0634      2.00000
    381       1.0898      2.00000
    382       1.1085      2.00000
    383       1.1326      2.00000
    384       1.1545      2.00000
    385       1.1657      2.00000
    386       1.1726      2.00000
    387       1.1886      2.00000
    388       1.1972      2.00000
    389       1.2067      2.00000
    390       1.2293      2.00000
    391       1.2493      2.00000
    392       1.2777      2.00000
    393       1.2817      2.00000
    394       1.3007      2.00000
    395       1.3064      2.00000
    396       1.3091      2.00000
    397       1.3310      2.00000
    398       1.3598      2.00000
    399       1.3970      2.00000
    400       1.4119      2.00000
    401       1.4253      2.00000
    402       1.4381      2.00000
    403       1.4473      2.00000
    404       1.4674      2.00000
    405       1.4701      2.00000
    406       1.4756      2.00000
    407       1.4967      2.00000
    408       1.5107      2.00000
    409       1.5199      2.00000
    410       1.5575      2.00000
    411       1.5652      2.00000
    412       1.5744      2.00000
    413       1.6016      2.00000
    414       1.6108      2.00000
    415       1.6206      2.00000
    416       1.6387      2.00000
    417       1.6584      2.00000
    418       1.6862      2.00000
    419       1.7054      2.00000
    420       1.7229      2.00000
    421       1.7264      2.00000
    422       1.7564      2.00000
    423       1.7623      2.00000
    424       1.8231      2.00000
    425       1.8296      2.00000
    426       1.8435      2.00000
    427       1.8982      2.00000
    428       1.8993      2.00000
    429       1.9250      2.00000
    430       1.9748      2.00000
    431       1.9811      2.00000
    432       1.9944      2.00000
    433       7.0304      0.00000
    434       7.6763      0.00000
    435       7.7364      0.00000
    436       8.1218      0.00000
    437       8.1596      0.00000
    438       8.2572      0.00000
    439       8.3524      0.00000
    440       8.4156      0.00000
    441       8.4307      0.00000
    442       8.4876      0.00000
    443       8.5134      0.00000
    444       8.5509      0.00000
    445       8.5683      0.00000
    446       8.5923      0.00000
    447       8.6109      0.00000
    448       8.6431      0.00000
    449       8.7007      0.00000
    450       8.7080      0.00000
    451       8.7349      0.00000
    452       8.7500      0.00000
    453       8.7717      0.00000
    454       8.8051      0.00000
    455       8.8397      0.00000
    456       8.8546      0.00000
    457       8.8815      0.00000
    458       8.8909      0.00000
    459       8.9211      0.00000
    460       8.9288      0.00000
    461       8.9330      0.00000
    462       8.9381      0.00000
    463       8.9637      0.00000
    464       8.9711      0.00000
    465       8.9877      0.00000
    466       8.9964      0.00000
    467       9.0314      0.00000
    468       9.0480      0.00000
    469       9.0730      0.00000
    470       9.1040      0.00000
    471       9.1334      0.00000
    472       9.1787      0.00000
    473       9.1908      0.00000
    474       9.2102      0.00000
    475       9.2153      0.00000
    476       9.2274      0.00000
    477       9.2322      0.00000
    478       9.2609      0.00000
    479       9.2716      0.00000
    480       9.2903      0.00000
    481       9.2972      0.00000
    482       9.3036      0.00000
    483       9.3129      0.00000
    484       9.3266      0.00000
    485       9.3554      0.00000
    486       9.3812      0.00000
    487       9.3888      0.00000
    488       9.4178      0.00000
    489       9.4307      0.00000
    490       9.4424      0.00000
    491       9.4625      0.00000
    492       9.4669      0.00000
    493       9.4789      0.00000
    494       9.4820      0.00000
    495       9.5045      0.00000
    496       9.5160      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5613      0.00000
    500       9.5847      0.00000
    501       9.6118      0.00000
    502       9.6163      0.00000
    503       9.6248      0.00000
    504       9.6380      0.00000
    505       9.6527      0.00000
    506       9.6623      0.00000
    507       9.6766      0.00000
    508       9.6783      0.00000
    509       9.6887      0.00000
    510       9.7168      0.00000
    511       9.7210      0.00000
    512       9.7321      0.00000
    513       9.7601      0.00000
    514       9.7628      0.00000
    515       9.7792      0.00000
    516       9.7964      0.00000
    517       9.8033      0.00000
    518       9.8074      0.00000
    519       9.8280      0.00000
    520       9.8440      0.00000
    521       9.8487      0.00000
    522       9.8669      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3688      2.00000
      2     -36.2197      2.00000
      3     -36.1969      2.00000
      4     -36.1610      2.00000
      5     -36.1464      2.00000
      6     -36.0854      2.00000
      7     -36.0601      2.00000
      8     -36.0281      2.00000
      9     -35.9756      2.00000
     10     -35.9559      2.00000
     11     -35.9185      2.00000
     12     -35.8780      2.00000
     13     -35.8539      2.00000
     14     -35.8434      2.00000
     15     -35.8219      2.00000
     16     -35.8131      2.00000
     17     -35.7595      2.00000
     18     -35.7366      2.00000
     19     -35.6859      2.00000
     20     -35.6599      2.00000
     21     -35.6490      2.00000
     22     -35.5902      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5039      2.00000
     26     -35.5008      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6547      2.00000
     32     -18.5735      2.00000
     33     -18.4969      2.00000
     34     -18.4367      2.00000
     35     -18.3561      2.00000
     36     -18.3235      2.00000
     37     -18.2689      2.00000
     38     -18.2407      2.00000
     39     -18.2002      2.00000
     40     -18.1614      2.00000
     41     -18.1041      2.00000
     42     -18.0825      2.00000
     43     -18.0666      2.00000
     44     -18.0513      2.00000
     45     -18.0286      2.00000
     46     -18.0072      2.00000
     47     -17.9754      2.00000
     48     -17.9199      2.00000
     49     -17.8665      2.00000
     50     -17.6250      2.00000
     51     -17.5950      2.00000
     52     -17.5041      2.00000
     53     -17.4857      2.00000
     54     -17.4649      2.00000
     55     -17.4483      2.00000
     56     -17.4291      2.00000
     57     -17.3841      2.00000
     58     -17.3616      2.00000
     59     -17.3306      2.00000
     60     -17.3177      2.00000
     61     -17.3098      2.00000
     62     -17.2782      2.00000
     63     -17.2697      2.00000
     64     -17.2552      2.00000
     65     -17.2356      2.00000
     66     -17.2256      2.00000
     67     -17.2101      2.00000
     68     -17.2048      2.00000
     69     -17.1794      2.00000
     70     -17.1638      2.00000
     71     -17.1575      2.00000
     72     -17.1505      2.00000
     73     -17.1422      2.00000
     74     -17.1336      2.00000
     75     -17.1200      2.00000
     76     -17.1152      2.00000
     77     -17.1066      2.00000
     78     -17.0794      2.00000
     79     -17.0678      2.00000
     80     -17.0590      2.00000
     81     -17.0558      2.00000
     82     -17.0330      2.00000
     83     -17.0294      2.00000
     84     -17.0167      2.00000
     85     -17.0038      2.00000
     86     -16.9900      2.00000
     87     -16.9843      2.00000
     88     -16.9802      2.00000
     89     -16.9710      2.00000
     90     -16.9628      2.00000
     91     -16.9520      2.00000
     92     -16.9432      2.00000
     93     -16.9369      2.00000
     94     -16.9290      2.00000
     95     -16.9184      2.00000
     96     -16.9021      2.00000
     97     -16.8909      2.00000
     98     -16.8810      2.00000
     99     -16.8598      2.00000
    100     -16.8473      2.00000
    101     -16.8439      2.00000
    102     -16.8385      2.00000
    103     -16.8372      2.00000
    104     -16.8243      2.00000
    105     -16.8205      2.00000
    106     -16.8101      2.00000
    107     -16.8010      2.00000
    108     -16.7745      2.00000
    109     -16.7695      2.00000
    110     -16.7660      2.00000
    111     -16.7515      2.00000
    112     -16.7420      2.00000
    113     -16.7339      2.00000
    114     -16.7255      2.00000
    115     -16.7185      2.00000
    116     -16.7148      2.00000
    117     -16.7055      2.00000
    118     -16.6828      2.00000
    119     -16.6663      2.00000
    120     -16.6557      2.00000
    121     -16.6310      2.00000
    122     -16.6284      2.00000
    123     -16.6109      2.00000
    124     -16.6065      2.00000
    125     -16.6016      2.00000
    126     -16.5879      2.00000
    127     -16.5851      2.00000
    128     -16.5734      2.00000
    129     -16.5598      2.00000
    130     -16.5510      2.00000
    131     -16.5387      2.00000
    132     -16.5147      2.00000
    133     -16.4876      2.00000
    134     -16.4747      2.00000
    135     -16.4447      2.00000
    136     -16.4161      2.00000
    137     -16.3973      2.00000
    138     -16.3787      2.00000
    139     -16.3604      2.00000
    140     -15.7445      2.00000
    141     -15.6900      2.00000
    142     -15.6735      2.00000
    143     -15.6000      2.00000
    144     -15.5511      2.00000
    145     -15.5133      2.00000
    146     -15.4942      2.00000
    147     -15.4765      2.00000
    148     -15.4369      2.00000
    149     -15.4171      2.00000
    150     -15.4092      2.00000
    151     -15.3907      2.00000
    152     -15.3777      2.00000
    153     -15.3563      2.00000
    154     -15.3381      2.00000
    155     -15.3246      2.00000
    156     -15.3132      2.00000
    157     -15.2878      2.00000
    158     -15.2747      2.00000
    159     -15.2608      2.00000
    160     -15.2369      2.00000
    161     -15.2206      2.00000
    162     -15.2158      2.00000
    163     -15.2006      2.00000
    164     -15.1892      2.00000
    165     -15.1796      2.00000
    166     -15.1560      2.00000
    167     -15.1516      2.00000
    168     -15.1446      2.00000
    169     -15.1282      2.00000
    170     -15.1207      2.00000
    171     -15.0975      2.00000
    172     -15.0815      2.00000
    173     -15.0707      2.00000
    174     -15.0641      2.00000
    175     -15.0597      2.00000
    176     -15.0515      2.00000
    177     -15.0259      2.00000
    178     -15.0137      2.00000
    179     -15.0073      2.00000
    180     -14.9801      2.00000
    181     -14.9650      2.00000
    182     -14.9564      2.00000
    183     -14.9408      2.00000
    184     -14.9273      2.00000
    185     -14.9009      2.00000
    186     -14.8981      2.00000
    187     -14.8774      2.00000
    188     -14.8655      2.00000
    189     -14.8430      2.00000
    190     -14.8386      2.00000
    191     -14.8048      2.00000
    192     -14.7853      2.00000
    193     -14.7691      2.00000
    194     -14.7476      2.00000
    195     -14.6419      2.00000
    196     -14.6315      2.00000
    197     -14.5256      2.00000
    198     -14.4751      2.00000
    199      -6.1999      2.00000
    200      -5.3761      2.00000
    201      -5.2774      2.00000
    202      -5.1911      2.00000
    203      -5.1269      2.00000
    204      -5.0486      2.00000
    205      -5.0295      2.00000
    206      -4.9995      2.00000
    207      -4.9501      2.00000
    208      -4.9147      2.00000
    209      -4.9070      2.00000
    210      -4.8247      2.00000
    211      -4.8024      2.00000
    212      -4.7801      2.00000
    213      -4.7149      2.00000
    214      -4.6852      2.00000
    215      -4.6669      2.00000
    216      -4.6148      2.00000
    217      -4.5473      2.00000
    218      -3.5734      2.00000
    219      -3.4373      2.00000
    220      -3.3347      2.00000
    221      -3.2510      2.00000
    222      -3.1604      2.00000
    223      -3.1493      2.00000
    224      -3.1209      2.00000
    225      -3.1050      2.00000
    226      -3.0731      2.00000
    227      -3.0298      2.00000
    228      -3.0028      2.00000
    229      -2.9778      2.00000
    230      -2.9753      2.00000
    231      -2.9500      2.00000
    232      -2.9216      2.00000
    233      -2.9076      2.00000
    234      -2.8720      2.00000
    235      -2.8445      2.00000
    236      -2.8272      2.00000
    237      -2.8134      2.00000
    238      -2.7986      2.00000
    239      -2.7667      2.00000
    240      -2.7604      2.00000
    241      -2.7508      2.00000
    242      -2.7409      2.00000
    243      -2.7178      2.00000
    244      -2.7044      2.00000
    245      -2.6830      2.00000
    246      -2.6694      2.00000
    247      -2.6478      2.00000
    248      -2.6219      2.00000
    249      -2.6101      2.00000
    250      -2.6028      2.00000
    251      -2.5845      2.00000
    252      -2.5599      2.00000
    253      -2.5432      2.00000
    254      -2.5314      2.00000
    255      -2.5193      2.00000
    256      -2.5150      2.00000
    257      -2.4949      2.00000
    258      -2.4496      2.00000
    259      -2.4315      2.00000
    260      -2.4009      2.00000
    261      -2.3888      2.00000
    262      -2.3831      2.00000
    263      -2.3662      2.00000
    264      -2.3319      2.00000
    265      -2.3116      2.00000
    266      -2.2879      2.00000
    267      -2.2647      2.00000
    268      -2.2430      2.00000
    269      -2.2279      2.00000
    270      -2.2216      2.00000
    271      -2.1798      2.00000
    272      -2.1465      2.00000
    273      -2.1260      2.00000
    274      -2.0990      2.00000
    275      -2.0663      2.00000
    276      -1.9475      2.00000
    277      -1.6343      2.00000
    278      -1.3118      2.00000
    279      -1.1959      2.00000
    280      -1.0785      2.00000
    281      -1.0686      2.00000
    282      -1.0144      2.00000
    283      -0.9716      2.00000
    284      -0.9457      2.00000
    285      -0.9172      2.00000
    286      -0.8673      2.00000
    287      -0.8256      2.00000
    288      -0.8104      2.00000
    289      -0.8086      2.00000
    290      -0.7738      2.00000
    291      -0.7689      2.00000
    292      -0.7422      2.00000
    293      -0.7169      2.00000
    294      -0.7115      2.00000
    295      -0.6753      2.00000
    296      -0.6643      2.00000
    297      -0.6582      2.00000
    298      -0.6316      2.00000
    299      -0.6153      2.00000
    300      -0.6028      2.00000
    301      -0.5898      2.00000
    302      -0.5739      2.00000
    303      -0.5536      2.00000
    304      -0.5284      2.00000
    305      -0.5128      2.00000
    306      -0.4889      2.00000
    307      -0.4829      2.00000
    308      -0.4538      2.00000
    309      -0.4456      2.00000
    310      -0.4233      2.00000
    311      -0.3954      2.00000
    312      -0.3945      2.00000
    313      -0.3685      2.00000
    314      -0.3657      2.00000
    315      -0.3552      2.00000
    316      -0.3288      2.00000
    317      -0.3206      2.00000
    318      -0.3144      2.00000
    319      -0.3047      2.00000
    320      -0.2951      2.00000
    321      -0.2627      2.00000
    322      -0.2436      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2178      2.00000
    326      -0.2052      2.00000
    327      -0.1794      2.00000
    328      -0.1589      2.00000
    329      -0.1523      2.00000
    330      -0.1332      2.00000
    331      -0.1267      2.00000
    332      -0.1070      2.00000
    333      -0.0750      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0031      2.00000
    338       0.0110      2.00000
    339       0.0332      2.00000
    340       0.0415      2.00000
    341       0.0531      2.00000
    342       0.0803      2.00000
    343       0.0923      2.00000
    344       0.1122      2.00000
    345       0.1516      2.00000
    346       0.1570      2.00000
    347       0.1955      2.00000
    348       0.2056      2.00000
    349       0.2173      2.00000
    350       0.2310      2.00000
    351       0.2475      2.00000
    352       0.2764      2.00000
    353       0.2918      2.00000
    354       0.3220      2.00000
    355       0.3275      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4134      2.00000
    359       0.4464      2.00000
    360       0.4608      2.00000
    361       0.4761      2.00000
    362       0.5141      2.00000
    363       0.5353      2.00000
    364       0.5710      2.00000
    365       0.6214      2.00000
    366       0.6712      2.00000
    367       0.6903      2.00000
    368       0.7060      2.00000
    369       0.7120      2.00000
    370       0.7403      2.00000
    371       0.8228      2.00000
    372       0.8965      2.00000
    373       0.9175      2.00000
    374       0.9533      2.00000
    375       0.9809      2.00000
    376       0.9852      2.00000
    377       1.0443      2.00000
    378       1.0658      2.00000
    379       1.0671      2.00000
    380       1.0871      2.00000
    381       1.1112      2.00000
    382       1.1211      2.00000
    383       1.1333      2.00000
    384       1.1680      2.00000
    385       1.1952      2.00000
    386       1.2108      2.00000
    387       1.2174      2.00000
    388       1.2363      2.00000
    389       1.2473      2.00000
    390       1.2621      2.00000
    391       1.2701      2.00000
    392       1.2813      2.00000
    393       1.2951      2.00000
    394       1.3165      2.00000
    395       1.3204      2.00000
    396       1.3271      2.00000
    397       1.3476      2.00000
    398       1.3681      2.00000
    399       1.3921      2.00000
    400       1.4021      2.00000
    401       1.4072      2.00000
    402       1.4229      2.00000
    403       1.4408      2.00000
    404       1.4517      2.00000
    405       1.4593      2.00000
    406       1.4596      2.00000
    407       1.4841      2.00000
    408       1.4985      2.00000
    409       1.5069      2.00000
    410       1.5145      2.00000
    411       1.5558      2.00000
    412       1.5595      2.00000
    413       1.5819      2.00000
    414       1.5850      2.00000
    415       1.6000      2.00000
    416       1.6145      2.00000
    417       1.6239      2.00000
    418       1.6446      2.00000
    419       1.6766      2.00000
    420       1.7072      2.00000
    421       1.7220      2.00000
    422       1.7419      2.00000
    423       1.7467      2.00000
    424       1.7599      2.00000
    425       1.7672      2.00000
    426       1.7978      2.00000
    427       1.8282      2.00000
    428       1.8819      2.00000
    429       1.9218      2.00000
    430       1.9327      2.00000
    431       1.9938      2.00000
    432       2.0284      2.00000
    433       7.6120      0.00000
    434       7.9575      0.00000
    435       8.0494      0.00000
    436       8.1073      0.00000
    437       8.1915      0.00000
    438       8.2181      0.00000
    439       8.2923      0.00000
    440       8.3913      0.00000
    441       8.4103      0.00000
    442       8.4513      0.00000
    443       8.4767      0.00000
    444       8.5125      0.00000
    445       8.5441      0.00000
    446       8.5986      0.00000
    447       8.6070      0.00000
    448       8.6458      0.00000
    449       8.6527      0.00000
    450       8.6724      0.00000
    451       8.7013      0.00000
    452       8.7511      0.00000
    453       8.7705      0.00000
    454       8.8010      0.00000
    455       8.8064      0.00000
    456       8.8202      0.00000
    457       8.8476      0.00000
    458       8.8657      0.00000
    459       8.8876      0.00000
    460       8.9160      0.00000
    461       8.9211      0.00000
    462       8.9685      0.00000
    463       8.9874      0.00000
    464       9.0000      0.00000
    465       9.0179      0.00000
    466       9.0540      0.00000
    467       9.0789      0.00000
    468       9.0879      0.00000
    469       9.1093      0.00000
    470       9.1220      0.00000
    471       9.1494      0.00000
    472       9.1516      0.00000
    473       9.1606      0.00000
    474       9.1723      0.00000
    475       9.2026      0.00000
    476       9.2122      0.00000
    477       9.2422      0.00000
    478       9.2525      0.00000
    479       9.2618      0.00000
    480       9.2795      0.00000
    481       9.2889      0.00000
    482       9.2910      0.00000
    483       9.3059      0.00000
    484       9.3277      0.00000
    485       9.3451      0.00000
    486       9.3586      0.00000
    487       9.3632      0.00000
    488       9.3815      0.00000
    489       9.3914      0.00000
    490       9.4087      0.00000
    491       9.4301      0.00000
    492       9.4383      0.00000
    493       9.4473      0.00000
    494       9.4656      0.00000
    495       9.4978      0.00000
    496       9.5020      0.00000
    497       9.5196      0.00000
    498       9.5380      0.00000
    499       9.5425      0.00000
    500       9.5665      0.00000
    501       9.5759      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5969      0.00000
    505       9.6167      0.00000
    506       9.6316      0.00000
    507       9.6474      0.00000
    508       9.6594      0.00000
    509       9.6703      0.00000
    510       9.6768      0.00000
    511       9.6913      0.00000
    512       9.7031      0.00000
    513       9.7107      0.00000
    514       9.7360      0.00000
    515       9.7505      0.00000
    516       9.7601      0.00000
    517       9.7924      0.00000
    518       9.8092      0.00000
    519       9.8196      0.00000
    520       9.8319      0.00000
    521       9.8509      0.00000
    522       9.8692      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3688      2.00000
      2     -36.2197      2.00000
      3     -36.1969      2.00000
      4     -36.1610      2.00000
      5     -36.1464      2.00000
      6     -36.0854      2.00000
      7     -36.0601      2.00000
      8     -36.0281      2.00000
      9     -35.9756      2.00000
     10     -35.9559      2.00000
     11     -35.9185      2.00000
     12     -35.8780      2.00000
     13     -35.8539      2.00000
     14     -35.8434      2.00000
     15     -35.8219      2.00000
     16     -35.8131      2.00000
     17     -35.7595      2.00000
     18     -35.7366      2.00000
     19     -35.6859      2.00000
     20     -35.6599      2.00000
     21     -35.6490      2.00000
     22     -35.5902      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5039      2.00000
     26     -35.5008      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6532      2.00000
     32     -18.5403      2.00000
     33     -18.5321      2.00000
     34     -18.4253      2.00000
     35     -18.3791      2.00000
     36     -18.3194      2.00000
     37     -18.2569      2.00000
     38     -18.2508      2.00000
     39     -18.1977      2.00000
     40     -18.1669      2.00000
     41     -18.0977      2.00000
     42     -18.0841      2.00000
     43     -18.0660      2.00000
     44     -18.0555      2.00000
     45     -18.0287      2.00000
     46     -18.0031      2.00000
     47     -17.9761      2.00000
     48     -17.9273      2.00000
     49     -17.8653      2.00000
     50     -17.6056      2.00000
     51     -17.5749      2.00000
     52     -17.5173      2.00000
     53     -17.4989      2.00000
     54     -17.4444      2.00000
     55     -17.4236      2.00000
     56     -17.4134      2.00000
     57     -17.4077      2.00000
     58     -17.3616      2.00000
     59     -17.3565      2.00000
     60     -17.3272      2.00000
     61     -17.3173      2.00000
     62     -17.2946      2.00000
     63     -17.2638      2.00000
     64     -17.2528      2.00000
     65     -17.2365      2.00000
     66     -17.2211      2.00000
     67     -17.2129      2.00000
     68     -17.2064      2.00000
     69     -17.1982      2.00000
     70     -17.1629      2.00000
     71     -17.1512      2.00000
     72     -17.1424      2.00000
     73     -17.1353      2.00000
     74     -17.1215      2.00000
     75     -17.1191      2.00000
     76     -17.1096      2.00000
     77     -17.0956      2.00000
     78     -17.0898      2.00000
     79     -17.0758      2.00000
     80     -17.0672      2.00000
     81     -17.0444      2.00000
     82     -17.0390      2.00000
     83     -17.0310      2.00000
     84     -17.0185      2.00000
     85     -17.0054      2.00000
     86     -17.0000      2.00000
     87     -16.9913      2.00000
     88     -16.9802      2.00000
     89     -16.9679      2.00000
     90     -16.9641      2.00000
     91     -16.9483      2.00000
     92     -16.9462      2.00000
     93     -16.9335      2.00000
     94     -16.9255      2.00000
     95     -16.9131      2.00000
     96     -16.8957      2.00000
     97     -16.8912      2.00000
     98     -16.8848      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8435      2.00000
    102     -16.8416      2.00000
    103     -16.8365      2.00000
    104     -16.8267      2.00000
    105     -16.8161      2.00000
    106     -16.8108      2.00000
    107     -16.7970      2.00000
    108     -16.7730      2.00000
    109     -16.7664      2.00000
    110     -16.7533      2.00000
    111     -16.7486      2.00000
    112     -16.7428      2.00000
    113     -16.7328      2.00000
    114     -16.7209      2.00000
    115     -16.7147      2.00000
    116     -16.7096      2.00000
    117     -16.7035      2.00000
    118     -16.6936      2.00000
    119     -16.6764      2.00000
    120     -16.6523      2.00000
    121     -16.6390      2.00000
    122     -16.6276      2.00000
    123     -16.6161      2.00000
    124     -16.6052      2.00000
    125     -16.5957      2.00000
    126     -16.5916      2.00000
    127     -16.5851      2.00000
    128     -16.5680      2.00000
    129     -16.5551      2.00000
    130     -16.5528      2.00000
    131     -16.5366      2.00000
    132     -16.5139      2.00000
    133     -16.4931      2.00000
    134     -16.4706      2.00000
    135     -16.4430      2.00000
    136     -16.4103      2.00000
    137     -16.3994      2.00000
    138     -16.3850      2.00000
    139     -16.3556      2.00000
    140     -15.7273      2.00000
    141     -15.6802      2.00000
    142     -15.6665      2.00000
    143     -15.6117      2.00000
    144     -15.5544      2.00000
    145     -15.5066      2.00000
    146     -15.4916      2.00000
    147     -15.4885      2.00000
    148     -15.4480      2.00000
    149     -15.4326      2.00000
    150     -15.4270      2.00000
    151     -15.3862      2.00000
    152     -15.3610      2.00000
    153     -15.3586      2.00000
    154     -15.3439      2.00000
    155     -15.3344      2.00000
    156     -15.3143      2.00000
    157     -15.2844      2.00000
    158     -15.2775      2.00000
    159     -15.2626      2.00000
    160     -15.2290      2.00000
    161     -15.2145      2.00000
    162     -15.2125      2.00000
    163     -15.1938      2.00000
    164     -15.1874      2.00000
    165     -15.1840      2.00000
    166     -15.1612      2.00000
    167     -15.1534      2.00000
    168     -15.1434      2.00000
    169     -15.1227      2.00000
    170     -15.1160      2.00000
    171     -15.1068      2.00000
    172     -15.0848      2.00000
    173     -15.0664      2.00000
    174     -15.0632      2.00000
    175     -15.0572      2.00000
    176     -15.0556      2.00000
    177     -15.0166      2.00000
    178     -15.0150      2.00000
    179     -15.0070      2.00000
    180     -14.9768      2.00000
    181     -14.9666      2.00000
    182     -14.9533      2.00000
    183     -14.9434      2.00000
    184     -14.9218      2.00000
    185     -14.9033      2.00000
    186     -14.9022      2.00000
    187     -14.8801      2.00000
    188     -14.8611      2.00000
    189     -14.8473      2.00000
    190     -14.8402      2.00000
    191     -14.8033      2.00000
    192     -14.7819      2.00000
    193     -14.7726      2.00000
    194     -14.7456      2.00000
    195     -14.6422      2.00000
    196     -14.6320      2.00000
    197     -14.5259      2.00000
    198     -14.4751      2.00000
    199      -6.1973      2.00000
    200      -5.3661      2.00000
    201      -5.2764      2.00000
    202      -5.2114      2.00000
    203      -5.1309      2.00000
    204      -5.0458      2.00000
    205      -5.0198      2.00000
    206      -4.9975      2.00000
    207      -4.9457      2.00000
    208      -4.9197      2.00000
    209      -4.9099      2.00000
    210      -4.8183      2.00000
    211      -4.8024      2.00000
    212      -4.7801      2.00000
    213      -4.7088      2.00000
    214      -4.6877      2.00000
    215      -4.6689      2.00000
    216      -4.6177      2.00000
    217      -4.5488      2.00000
    218      -3.5585      2.00000
    219      -3.4035      2.00000
    220      -3.2913      2.00000
    221      -3.2584      2.00000
    222      -3.1877      2.00000
    223      -3.1514      2.00000
    224      -3.1350      2.00000
    225      -3.1120      2.00000
    226      -3.0730      2.00000
    227      -3.0371      2.00000
    228      -3.0105      2.00000
    229      -2.9775      2.00000
    230      -2.9682      2.00000
    231      -2.9650      2.00000
    232      -2.9558      2.00000
    233      -2.9177      2.00000
    234      -2.8855      2.00000
    235      -2.8781      2.00000
    236      -2.8316      2.00000
    237      -2.8071      2.00000
    238      -2.7940      2.00000
    239      -2.7684      2.00000
    240      -2.7581      2.00000
    241      -2.7412      2.00000
    242      -2.7228      2.00000
    243      -2.7151      2.00000
    244      -2.7052      2.00000
    245      -2.6885      2.00000
    246      -2.6835      2.00000
    247      -2.6613      2.00000
    248      -2.6401      2.00000
    249      -2.6281      2.00000
    250      -2.5988      2.00000
    251      -2.5826      2.00000
    252      -2.5517      2.00000
    253      -2.5377      2.00000
    254      -2.5306      2.00000
    255      -2.5069      2.00000
    256      -2.4966      2.00000
    257      -2.4857      2.00000
    258      -2.4521      2.00000
    259      -2.4192      2.00000
    260      -2.4018      2.00000
    261      -2.3879      2.00000
    262      -2.3696      2.00000
    263      -2.3666      2.00000
    264      -2.3336      2.00000
    265      -2.2950      2.00000
    266      -2.2840      2.00000
    267      -2.2785      2.00000
    268      -2.2359      2.00000
    269      -2.2262      2.00000
    270      -2.2168      2.00000
    271      -2.1742      2.00000
    272      -2.1460      2.00000
    273      -2.1236      2.00000
    274      -2.1013      2.00000
    275      -2.0665      2.00000
    276      -1.9478      2.00000
    277      -1.6343      2.00000
    278      -1.2418      2.00000
    279      -1.1899      2.00000
    280      -1.1071      2.00000
    281      -1.0833      2.00000
    282      -1.0218      2.00000
    283      -0.9638      2.00000
    284      -0.9455      2.00000
    285      -0.9241      2.00000
    286      -0.8666      2.00000
    287      -0.8472      2.00000
    288      -0.8158      2.00000
    289      -0.8100      2.00000
    290      -0.7870      2.00000
    291      -0.7651      2.00000
    292      -0.7357      2.00000
    293      -0.7221      2.00000
    294      -0.7089      2.00000
    295      -0.6932      2.00000
    296      -0.6816      2.00000
    297      -0.6451      2.00000
    298      -0.6203      2.00000
    299      -0.6184      2.00000
    300      -0.6043      2.00000
    301      -0.5764      2.00000
    302      -0.5667      2.00000
    303      -0.5556      2.00000
    304      -0.5293      2.00000
    305      -0.5251      2.00000
    306      -0.4884      2.00000
    307      -0.4698      2.00000
    308      -0.4649      2.00000
    309      -0.4572      2.00000
    310      -0.4300      2.00000
    311      -0.4101      2.00000
    312      -0.4022      2.00000
    313      -0.3676      2.00000
    314      -0.3633      2.00000
    315      -0.3504      2.00000
    316      -0.3336      2.00000
    317      -0.3224      2.00000
    318      -0.3143      2.00000
    319      -0.2975      2.00000
    320      -0.2786      2.00000
    321      -0.2755      2.00000
    322      -0.2440      2.00000
    323      -0.2408      2.00000
    324      -0.2380      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1555      2.00000
    329      -0.1375      2.00000
    330      -0.1365      2.00000
    331      -0.1313      2.00000
    332      -0.1169      2.00000
    333      -0.0730      2.00000
    334      -0.0594      2.00000
    335      -0.0357      2.00000
    336      -0.0210      2.00000
    337      -0.0040      2.00000
    338       0.0008      2.00000
    339       0.0270      2.00000
    340       0.0417      2.00000
    341       0.0611      2.00000
    342       0.0757      2.00000
    343       0.0879      2.00000
    344       0.1276      2.00000
    345       0.1575      2.00000
    346       0.1753      2.00000
    347       0.1777      2.00000
    348       0.2063      2.00000
    349       0.2231      2.00000
    350       0.2383      2.00000
    351       0.2541      2.00000
    352       0.2725      2.00000
    353       0.3021      2.00000
    354       0.3208      2.00000
    355       0.3305      2.00000
    356       0.3659      2.00000
    357       0.3918      2.00000
    358       0.4160      2.00000
    359       0.4393      2.00000
    360       0.4622      2.00000
    361       0.4833      2.00000
    362       0.5078      2.00000
    363       0.5321      2.00000
    364       0.5670      2.00000
    365       0.6241      2.00000
    366       0.6749      2.00000
    367       0.6854      2.00000
    368       0.7059      2.00000
    369       0.7085      2.00000
    370       0.7699      2.00000
    371       0.8247      2.00000
    372       0.8754      2.00000
    373       0.9250      2.00000
    374       0.9635      2.00000
    375       0.9904      2.00000
    376       1.0115      2.00000
    377       1.0419      2.00000
    378       1.0579      2.00000
    379       1.0783      2.00000
    380       1.0863      2.00000
    381       1.1158      2.00000
    382       1.1199      2.00000
    383       1.1370      2.00000
    384       1.1627      2.00000
    385       1.1865      2.00000
    386       1.1975      2.00000
    387       1.2150      2.00000
    388       1.2344      2.00000
    389       1.2566      2.00000
    390       1.2627      2.00000
    391       1.2739      2.00000
    392       1.2849      2.00000
    393       1.2916      2.00000
    394       1.3149      2.00000
    395       1.3275      2.00000
    396       1.3384      2.00000
    397       1.3572      2.00000
    398       1.3730      2.00000
    399       1.3970      2.00000
    400       1.4000      2.00000
    401       1.4083      2.00000
    402       1.4195      2.00000
    403       1.4309      2.00000
    404       1.4426      2.00000
    405       1.4626      2.00000
    406       1.4732      2.00000
    407       1.4775      2.00000
    408       1.4863      2.00000
    409       1.4955      2.00000
    410       1.5035      2.00000
    411       1.5444      2.00000
    412       1.5549      2.00000
    413       1.5726      2.00000
    414       1.5841      2.00000
    415       1.5982      2.00000
    416       1.6163      2.00000
    417       1.6271      2.00000
    418       1.6692      2.00000
    419       1.6777      2.00000
    420       1.7123      2.00000
    421       1.7273      2.00000
    422       1.7320      2.00000
    423       1.7439      2.00000
    424       1.7573      2.00000
    425       1.7730      2.00000
    426       1.7991      2.00000
    427       1.8282      2.00000
    428       1.8836      2.00000
    429       1.9163      2.00000
    430       1.9352      2.00000
    431       1.9962      2.00000
    432       2.0290      2.00000
    433       7.6362      0.00000
    434       7.9541      0.00000
    435       8.0700      0.00000
    436       8.1178      0.00000
    437       8.1585      0.00000
    438       8.1946      0.00000
    439       8.3078      0.00000
    440       8.3933      0.00000
    441       8.4020      0.00000
    442       8.4378      0.00000
    443       8.4669      0.00000
    444       8.4888      0.00000
    445       8.5235      0.00000
    446       8.5717      0.00000
    447       8.6102      0.00000
    448       8.6155      0.00000
    449       8.6477      0.00000
    450       8.7064      0.00000
    451       8.7376      0.00000
    452       8.7719      0.00000
    453       8.7879      0.00000
    454       8.7996      0.00000
    455       8.8146      0.00000
    456       8.8308      0.00000
    457       8.8540      0.00000
    458       8.9016      0.00000
    459       8.9160      0.00000
    460       8.9179      0.00000
    461       8.9468      0.00000
    462       8.9540      0.00000
    463       8.9755      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0449      0.00000
    467       9.0699      0.00000
    468       9.0791      0.00000
    469       9.1034      0.00000
    470       9.1172      0.00000
    471       9.1252      0.00000
    472       9.1401      0.00000
    473       9.1610      0.00000
    474       9.1809      0.00000
    475       9.1943      0.00000
    476       9.2047      0.00000
    477       9.2405      0.00000
    478       9.2433      0.00000
    479       9.2560      0.00000
    480       9.2826      0.00000
    481       9.2858      0.00000
    482       9.2974      0.00000
    483       9.3152      0.00000
    484       9.3300      0.00000
    485       9.3393      0.00000
    486       9.3461      0.00000
    487       9.3597      0.00000
    488       9.3764      0.00000
    489       9.3840      0.00000
    490       9.4063      0.00000
    491       9.4267      0.00000
    492       9.4516      0.00000
    493       9.4593      0.00000
    494       9.4684      0.00000
    495       9.4845      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5273      0.00000
    499       9.5440      0.00000
    500       9.5507      0.00000
    501       9.5716      0.00000
    502       9.5808      0.00000
    503       9.5860      0.00000
    504       9.5960      0.00000
    505       9.6139      0.00000
    506       9.6227      0.00000
    507       9.6410      0.00000
    508       9.6530      0.00000
    509       9.6544      0.00000
    510       9.6726      0.00000
    511       9.6843      0.00000
    512       9.6930      0.00000
    513       9.7137      0.00000
    514       9.7335      0.00000
    515       9.7556      0.00000
    516       9.7746      0.00000
    517       9.7911      0.00000
    518       9.7954      0.00000
    519       9.8020      0.00000
    520       9.8378      0.00000
    521       9.8529      0.00000
    522       9.8562      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3688      2.00000
      2     -36.2197      2.00000
      3     -36.1969      2.00000
      4     -36.1610      2.00000
      5     -36.1464      2.00000
      6     -36.0854      2.00000
      7     -36.0601      2.00000
      8     -36.0281      2.00000
      9     -35.9756      2.00000
     10     -35.9559      2.00000
     11     -35.9185      2.00000
     12     -35.8780      2.00000
     13     -35.8539      2.00000
     14     -35.8434      2.00000
     15     -35.8219      2.00000
     16     -35.8131      2.00000
     17     -35.7595      2.00000
     18     -35.7366      2.00000
     19     -35.6859      2.00000
     20     -35.6599      2.00000
     21     -35.6490      2.00000
     22     -35.5902      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5039      2.00000
     26     -35.5008      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6409      2.00000
     32     -18.5460      2.00000
     33     -18.5280      2.00000
     34     -18.4408      2.00000
     35     -18.3485      2.00000
     36     -18.3205      2.00000
     37     -18.2692      2.00000
     38     -18.2400      2.00000
     39     -18.2015      2.00000
     40     -18.1690      2.00000
     41     -18.1179      2.00000
     42     -18.0844      2.00000
     43     -18.0821      2.00000
     44     -18.0603      2.00000
     45     -18.0295      2.00000
     46     -18.0010      2.00000
     47     -17.9808      2.00000
     48     -17.9271      2.00000
     49     -17.8630      2.00000
     50     -17.6229      2.00000
     51     -17.5415      2.00000
     52     -17.5059      2.00000
     53     -17.4937      2.00000
     54     -17.4839      2.00000
     55     -17.4512      2.00000
     56     -17.3912      2.00000
     57     -17.3711      2.00000
     58     -17.3447      2.00000
     59     -17.3325      2.00000
     60     -17.3219      2.00000
     61     -17.3029      2.00000
     62     -17.2927      2.00000
     63     -17.2787      2.00000
     64     -17.2690      2.00000
     65     -17.2445      2.00000
     66     -17.2348      2.00000
     67     -17.2125      2.00000
     68     -17.2077      2.00000
     69     -17.1934      2.00000
     70     -17.1713      2.00000
     71     -17.1637      2.00000
     72     -17.1433      2.00000
     73     -17.1338      2.00000
     74     -17.1256      2.00000
     75     -17.1117      2.00000
     76     -17.1107      2.00000
     77     -17.0970      2.00000
     78     -17.0767      2.00000
     79     -17.0737      2.00000
     80     -17.0603      2.00000
     81     -17.0523      2.00000
     82     -17.0390      2.00000
     83     -17.0360      2.00000
     84     -17.0182      2.00000
     85     -17.0099      2.00000
     86     -16.9921      2.00000
     87     -16.9850      2.00000
     88     -16.9769      2.00000
     89     -16.9683      2.00000
     90     -16.9621      2.00000
     91     -16.9588      2.00000
     92     -16.9446      2.00000
     93     -16.9400      2.00000
     94     -16.9233      2.00000
     95     -16.9087      2.00000
     96     -16.8998      2.00000
     97     -16.8876      2.00000
     98     -16.8833      2.00000
     99     -16.8716      2.00000
    100     -16.8622      2.00000
    101     -16.8502      2.00000
    102     -16.8435      2.00000
    103     -16.8320      2.00000
    104     -16.8257      2.00000
    105     -16.8203      2.00000
    106     -16.8143      2.00000
    107     -16.7875      2.00000
    108     -16.7742      2.00000
    109     -16.7650      2.00000
    110     -16.7568      2.00000
    111     -16.7455      2.00000
    112     -16.7429      2.00000
    113     -16.7298      2.00000
    114     -16.7218      2.00000
    115     -16.7163      2.00000
    116     -16.7137      2.00000
    117     -16.7083      2.00000
    118     -16.6888      2.00000
    119     -16.6698      2.00000
    120     -16.6413      2.00000
    121     -16.6393      2.00000
    122     -16.6309      2.00000
    123     -16.6173      2.00000
    124     -16.6078      2.00000
    125     -16.5989      2.00000
    126     -16.5875      2.00000
    127     -16.5860      2.00000
    128     -16.5751      2.00000
    129     -16.5530      2.00000
    130     -16.5488      2.00000
    131     -16.5400      2.00000
    132     -16.5171      2.00000
    133     -16.4872      2.00000
    134     -16.4689      2.00000
    135     -16.4485      2.00000
    136     -16.4126      2.00000
    137     -16.3989      2.00000
    138     -16.3809      2.00000
    139     -16.3574      2.00000
    140     -15.7557      2.00000
    141     -15.6776      2.00000
    142     -15.6431      2.00000
    143     -15.6032      2.00000
    144     -15.5570      2.00000
    145     -15.5094      2.00000
    146     -15.4935      2.00000
    147     -15.4846      2.00000
    148     -15.4556      2.00000
    149     -15.4385      2.00000
    150     -15.4043      2.00000
    151     -15.3780      2.00000
    152     -15.3603      2.00000
    153     -15.3471      2.00000
    154     -15.3424      2.00000
    155     -15.3360      2.00000
    156     -15.3158      2.00000
    157     -15.2886      2.00000
    158     -15.2701      2.00000
    159     -15.2601      2.00000
    160     -15.2422      2.00000
    161     -15.2265      2.00000
    162     -15.2131      2.00000
    163     -15.1931      2.00000
    164     -15.1914      2.00000
    165     -15.1862      2.00000
    166     -15.1585      2.00000
    167     -15.1478      2.00000
    168     -15.1450      2.00000
    169     -15.1338      2.00000
    170     -15.1231      2.00000
    171     -15.0966      2.00000
    172     -15.0851      2.00000
    173     -15.0725      2.00000
    174     -15.0613      2.00000
    175     -15.0555      2.00000
    176     -15.0537      2.00000
    177     -15.0208      2.00000
    178     -15.0158      2.00000
    179     -15.0108      2.00000
    180     -14.9769      2.00000
    181     -14.9711      2.00000
    182     -14.9520      2.00000
    183     -14.9374      2.00000
    184     -14.9273      2.00000
    185     -14.9004      2.00000
    186     -14.8969      2.00000
    187     -14.8842      2.00000
    188     -14.8647      2.00000
    189     -14.8425      2.00000
    190     -14.8395      2.00000
    191     -14.8054      2.00000
    192     -14.7804      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6414      2.00000
    196     -14.6316      2.00000
    197     -14.5256      2.00000
    198     -14.4752      2.00000
    199      -6.1906      2.00000
    200      -5.3946      2.00000
    201      -5.2716      2.00000
    202      -5.1775      2.00000
    203      -5.1442      2.00000
    204      -5.0433      2.00000
    205      -5.0151      2.00000
    206      -5.0049      2.00000
    207      -4.9491      2.00000
    208      -4.9201      2.00000
    209      -4.9066      2.00000
    210      -4.8214      2.00000
    211      -4.7951      2.00000
    212      -4.7904      2.00000
    213      -4.7082      2.00000
    214      -4.6906      2.00000
    215      -4.6644      2.00000
    216      -4.6154      2.00000
    217      -4.5483      2.00000
    218      -3.5262      2.00000
    219      -3.3808      2.00000
    220      -3.2989      2.00000
    221      -3.2590      2.00000
    222      -3.1805      2.00000
    223      -3.1502      2.00000
    224      -3.1134      2.00000
    225      -3.0920      2.00000
    226      -3.0666      2.00000
    227      -3.0373      2.00000
    228      -3.0146      2.00000
    229      -3.0000      2.00000
    230      -2.9819      2.00000
    231      -2.9782      2.00000
    232      -2.9498      2.00000
    233      -2.9268      2.00000
    234      -2.8770      2.00000
    235      -2.8601      2.00000
    236      -2.8168      2.00000
    237      -2.8072      2.00000
    238      -2.7727      2.00000
    239      -2.7604      2.00000
    240      -2.7549      2.00000
    241      -2.7412      2.00000
    242      -2.7313      2.00000
    243      -2.7223      2.00000
    244      -2.6947      2.00000
    245      -2.6849      2.00000
    246      -2.6783      2.00000
    247      -2.6509      2.00000
    248      -2.6404      2.00000
    249      -2.6234      2.00000
    250      -2.5934      2.00000
    251      -2.5895      2.00000
    252      -2.5812      2.00000
    253      -2.5503      2.00000
    254      -2.5302      2.00000
    255      -2.5272      2.00000
    256      -2.5122      2.00000
    257      -2.4878      2.00000
    258      -2.4497      2.00000
    259      -2.4295      2.00000
    260      -2.4239      2.00000
    261      -2.4054      2.00000
    262      -2.3838      2.00000
    263      -2.3645      2.00000
    264      -2.3378      2.00000
    265      -2.3268      2.00000
    266      -2.2865      2.00000
    267      -2.2743      2.00000
    268      -2.2448      2.00000
    269      -2.2210      2.00000
    270      -2.2171      2.00000
    271      -2.1789      2.00000
    272      -2.1462      2.00000
    273      -2.1269      2.00000
    274      -2.0970      2.00000
    275      -2.0622      2.00000
    276      -1.9493      2.00000
    277      -1.6339      2.00000
    278      -1.3570      2.00000
    279      -1.2038      2.00000
    280      -1.0937      2.00000
    281      -1.0456      2.00000
    282      -1.0123      2.00000
    283      -0.9835      2.00000
    284      -0.9373      2.00000
    285      -0.9140      2.00000
    286      -0.8555      2.00000
    287      -0.8301      2.00000
    288      -0.8193      2.00000
    289      -0.7928      2.00000
    290      -0.7733      2.00000
    291      -0.7538      2.00000
    292      -0.7381      2.00000
    293      -0.7263      2.00000
    294      -0.7019      2.00000
    295      -0.6835      2.00000
    296      -0.6712      2.00000
    297      -0.6469      2.00000
    298      -0.6414      2.00000
    299      -0.6210      2.00000
    300      -0.6025      2.00000
    301      -0.6002      2.00000
    302      -0.5812      2.00000
    303      -0.5547      2.00000
    304      -0.5357      2.00000
    305      -0.5071      2.00000
    306      -0.4941      2.00000
    307      -0.4708      2.00000
    308      -0.4576      2.00000
    309      -0.4450      2.00000
    310      -0.4395      2.00000
    311      -0.4036      2.00000
    312      -0.3903      2.00000
    313      -0.3649      2.00000
    314      -0.3505      2.00000
    315      -0.3462      2.00000
    316      -0.3297      2.00000
    317      -0.3185      2.00000
    318      -0.3131      2.00000
    319      -0.2993      2.00000
    320      -0.2843      2.00000
    321      -0.2641      2.00000
    322      -0.2469      2.00000
    323      -0.2338      2.00000
    324      -0.2224      2.00000
    325      -0.2185      2.00000
    326      -0.1948      2.00000
    327      -0.1781      2.00000
    328      -0.1618      2.00000
    329      -0.1391      2.00000
    330      -0.1341      2.00000
    331      -0.1203      2.00000
    332      -0.1019      2.00000
    333      -0.0872      2.00000
    334      -0.0692      2.00000
    335      -0.0394      2.00000
    336      -0.0210      2.00000
    337      -0.0119      2.00000
    338       0.0023      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0614      2.00000
    342       0.0909      2.00000
    343       0.0982      2.00000
    344       0.1218      2.00000
    345       0.1473      2.00000
    346       0.1805      2.00000
    347       0.1907      2.00000
    348       0.2021      2.00000
    349       0.2158      2.00000
    350       0.2387      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2984      2.00000
    354       0.3243      2.00000
    355       0.3303      2.00000
    356       0.3712      2.00000
    357       0.3906      2.00000
    358       0.4186      2.00000
    359       0.4362      2.00000
    360       0.4657      2.00000
    361       0.4831      2.00000
    362       0.5101      2.00000
    363       0.5316      2.00000
    364       0.5650      2.00000
    365       0.6227      2.00000
    366       0.6698      2.00000
    367       0.6920      2.00000
    368       0.7034      2.00000
    369       0.7167      2.00000
    370       0.7943      2.00000
    371       0.8493      2.00000
    372       0.8878      2.00000
    373       0.9208      2.00000
    374       0.9331      2.00000
    375       0.9692      2.00000
    376       1.0032      2.00000
    377       1.0513      2.00000
    378       1.0744      2.00000
    379       1.0891      2.00000
    380       1.0934      2.00000
    381       1.0960      2.00000
    382       1.1127      2.00000
    383       1.1205      2.00000
    384       1.1456      2.00000
    385       1.1892      2.00000
    386       1.1945      2.00000
    387       1.2173      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2674      2.00000
    391       1.2738      2.00000
    392       1.2880      2.00000
    393       1.3062      2.00000
    394       1.3216      2.00000
    395       1.3269      2.00000
    396       1.3290      2.00000
    397       1.3445      2.00000
    398       1.3628      2.00000
    399       1.3862      2.00000
    400       1.3970      2.00000
    401       1.4058      2.00000
    402       1.4094      2.00000
    403       1.4354      2.00000
    404       1.4424      2.00000
    405       1.4668      2.00000
    406       1.4745      2.00000
    407       1.4826      2.00000
    408       1.4867      2.00000
    409       1.5075      2.00000
    410       1.5150      2.00000
    411       1.5569      2.00000
    412       1.5641      2.00000
    413       1.5746      2.00000
    414       1.5860      2.00000
    415       1.5961      2.00000
    416       1.6185      2.00000
    417       1.6284      2.00000
    418       1.6468      2.00000
    419       1.6788      2.00000
    420       1.7084      2.00000
    421       1.7165      2.00000
    422       1.7302      2.00000
    423       1.7479      2.00000
    424       1.7623      2.00000
    425       1.7727      2.00000
    426       1.7975      2.00000
    427       1.8237      2.00000
    428       1.8878      2.00000
    429       1.9196      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0260      2.00000
    433       7.5764      0.00000
    434       7.9530      0.00000
    435       8.0344      0.00000
    436       8.1130      0.00000
    437       8.1484      0.00000
    438       8.1734      0.00000
    439       8.3371      0.00000
    440       8.3586      0.00000
    441       8.4075      0.00000
    442       8.4264      0.00000
    443       8.4935      0.00000
    444       8.5107      0.00000
    445       8.5326      0.00000
    446       8.5774      0.00000
    447       8.6365      0.00000
    448       8.6486      0.00000
    449       8.6628      0.00000
    450       8.6738      0.00000
    451       8.7393      0.00000
    452       8.7508      0.00000
    453       8.7651      0.00000
    454       8.8003      0.00000
    455       8.8237      0.00000
    456       8.8275      0.00000
    457       8.8499      0.00000
    458       8.8730      0.00000
    459       8.9166      0.00000
    460       8.9252      0.00000
    461       8.9520      0.00000
    462       8.9766      0.00000
    463       8.9854      0.00000
    464       9.0052      0.00000
    465       9.0238      0.00000
    466       9.0449      0.00000
    467       9.0621      0.00000
    468       9.0956      0.00000
    469       9.0979      0.00000
    470       9.1230      0.00000
    471       9.1419      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1853      0.00000
    475       9.1961      0.00000
    476       9.2187      0.00000
    477       9.2303      0.00000
    478       9.2428      0.00000
    479       9.2651      0.00000
    480       9.2810      0.00000
    481       9.2899      0.00000
    482       9.2963      0.00000
    483       9.3062      0.00000
    484       9.3218      0.00000
    485       9.3317      0.00000
    486       9.3559      0.00000
    487       9.3707      0.00000
    488       9.3767      0.00000
    489       9.4019      0.00000
    490       9.4248      0.00000
    491       9.4267      0.00000
    492       9.4349      0.00000
    493       9.4501      0.00000
    494       9.4668      0.00000
    495       9.4842      0.00000
    496       9.5020      0.00000
    497       9.5241      0.00000
    498       9.5340      0.00000
    499       9.5488      0.00000
    500       9.5636      0.00000
    501       9.5666      0.00000
    502       9.5733      0.00000
    503       9.5878      0.00000
    504       9.6087      0.00000
    505       9.6141      0.00000
    506       9.6345      0.00000
    507       9.6580      0.00000
    508       9.6650      0.00000
    509       9.6724      0.00000
    510       9.6813      0.00000
    511       9.7008      0.00000
    512       9.7211      0.00000
    513       9.7307      0.00000
    514       9.7426      0.00000
    515       9.7453      0.00000
    516       9.7630      0.00000
    517       9.7756      0.00000
    518       9.8015      0.00000
    519       9.8161      0.00000
    520       9.8364      0.00000
    521       9.8496      0.00000
    522       9.8508      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.09922-16737.91197-15832.41659    29.92006    22.40974     6.43301
  Hartree  5548.04063  5650.99488  6121.50626    10.70436    18.64982     6.75520
  E(xc)   -4053.92634 -4053.10479 -4048.89721     0.22289     0.13318     0.03084
  Local   -1860.83554 -2160.84432 -3502.95704   -29.53218   -43.62449   -14.09681
  n-local -2182.68367 -2181.17047 -2199.56000     1.04091     0.17957     0.31526
  augment  1164.26940  1162.44545  1166.38348    -0.88675     0.21869     0.02707
  Kinetic 15136.77473 15104.03524 15082.16175   -15.95755     2.07545     0.24172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.55653   -51.65250   -49.87587    -4.48826     0.04197    -0.29371
  in kB     -47.48212   -50.50959   -48.77227    -4.38895     0.04105    -0.28721
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.417E+01 0.100E+03   -.112E+03 0.529E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   -.326E-04 0.779E-04 -.360E-04
   0.102E+03 0.295E+01 0.106E+03   -.121E+03 0.428E+01 -.133E+03   0.195E+02 -.723E+01 0.268E+02   0.110E-03 0.434E-04 0.386E-03
   0.105E+03 0.724E+01 0.901E+02   -.122E+03 0.245E+01 -.116E+03   0.170E+02 -.969E+01 0.264E+02   0.127E-03 0.384E-04 -.238E-03
   -.909E+02 0.149E+01 -.962E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.154E-03 0.151E-03 0.211E-03
   -.108E+03 -.703E+01 -.111E+03   0.126E+03 -.167E+01 0.139E+03   -.176E+02 0.870E+01 -.282E+02   0.557E-04 -.813E-04 -.251E-03
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.917E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.286E-05 0.551E-04 -.397E-04
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.671E+00 0.199E+02 0.267E+02   0.177E-04 -.406E-04 0.112E-04
   -.650E+02 0.858E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.335E+01 0.210E+02 0.267E+02   -.143E-03 0.198E-03 0.609E-03
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.156E-01 0.207E+02 0.248E+02   -.155E-03 -.716E-04 -.286E-03
   0.458E+02 -.772E+02 -.892E+02   -.442E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   -.199E-03 -.113E-03 0.198E-03
   0.702E+02 -.910E+02 -.110E+03   -.731E+02 0.112E+03 0.137E+03   0.288E+01 -.207E+02 -.273E+02   -.498E-04 -.780E-04 -.260E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.817E+00 -.198E+02 -.273E+02   -.212E-05 0.630E-04 -.563E-04
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.382E-04 0.519E-04 -.956E-05
   -.439E+02 -.900E+02 0.102E+03   0.614E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.269E+02   0.544E-04 -.219E-03 0.520E-03
   -.507E+02 -.923E+02 0.973E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.105E+02 0.251E+02   -.132E-03 -.125E-04 -.378E-03
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.829E+01 -.268E+02   0.134E-03 0.643E-04 0.790E-04
   0.567E+02 0.855E+02 -.118E+03   -.727E+02 -.982E+02 0.143E+03   0.160E+02 0.127E+02 -.249E+02   0.259E-03 0.368E-03 -.194E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.961E+01 -.274E+02   0.576E-04 -.369E-04 -.841E-04
   -.928E+02 -.366E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.935E+01 0.272E+02   0.252E-05 0.244E-03 0.104E-03
   -.891E+02 0.637E+01 0.969E+02   0.107E+03 -.163E+02 -.125E+03   -.176E+02 0.994E+01 0.281E+02   -.373E-04 -.227E-03 0.181E-03
   -.917E+02 -.165E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   0.388E-04 0.508E-04 -.919E-04
   0.874E+02 -.112E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.458E-04 0.124E-03 0.520E-04
   0.850E+02 -.388E+01 -.926E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   0.648E-04 0.130E-04 0.185E-03
   0.878E+02 0.675E+00 -.992E+02   -.105E+03 0.990E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   -.511E-04 0.495E-04 -.100E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.533E+00 -.200E+02 0.273E+02   -.687E-04 -.138E-04 0.323E-05
   0.518E+02 -.734E+02 0.929E+02   -.518E+02 0.927E+02 -.121E+03   0.541E-01 -.193E+02 0.283E+02   -.422E-04 -.150E-03 0.106E-03
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.156E+00 -.195E+02 0.266E+02   -.375E-04 0.963E-05 -.793E-04
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   -.128E-03 -.361E-04 0.580E-04
   -.508E+02 0.760E+02 -.841E+02   0.487E+02 -.949E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   -.526E-04 -.748E-04 0.193E-03
   -.454E+02 0.701E+02 -.993E+02   0.448E+02 -.894E+02 0.128E+03   0.647E+00 0.193E+02 -.284E+02   -.438E-04 -.727E-04 -.502E-04
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.110E-03 -.307E-04 -.738E-04
   0.511E+02 0.574E+02 0.915E+02   -.685E+02 -.619E+02 -.120E+03   0.174E+02 0.457E+01 0.288E+02   0.170E-03 0.168E-03 0.123E-03
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.267E+02   0.293E-04 -.195E-04 -.533E-04
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.864E+01 -.271E+02   0.134E-03 -.869E-05 0.791E-04
   -.466E+02 -.612E+02 -.106E+03   0.632E+02 0.687E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   -.804E-04 -.195E-03 0.234E-03
   -.404E+02 -.735E+02 -.984E+02   0.580E+02 0.813E+02 0.127E+03   -.176E+02 -.784E+01 -.283E+02   -.453E-04 -.246E-04 -.336E-03
   -.654E+02 -.238E+02 0.584E+00   0.912E+02 0.429E+02 -.503E+00   -.258E+02 -.191E+02 -.807E-01   0.983E-04 0.534E-04 -.527E-04
   -.672E+02 -.232E+02 0.266E+01   0.929E+02 0.434E+02 -.225E+01   -.256E+02 -.202E+02 -.408E+00   -.200E-03 -.936E-04 0.464E-03
   -.741E+02 -.195E+02 0.995E+01   0.100E+03 0.377E+02 -.105E+02   -.261E+02 -.182E+02 0.560E+00   0.336E-04 0.212E-04 -.256E-03
   0.668E+02 0.234E+02 0.254E+01   -.928E+02 -.420E+02 -.260E+01   0.260E+02 0.187E+02 0.552E-01   0.432E-04 0.297E-04 0.112E-03
   0.781E+02 0.173E+02 -.255E+01   -.102E+03 -.387E+02 0.222E+01   0.240E+02 0.214E+02 0.323E+00   -.306E-03 -.123E-03 -.185E-03
   0.615E+02 0.239E+02 -.624E+00   -.872E+02 -.431E+02 0.100E+01   0.257E+02 0.192E+02 -.378E+00   0.536E-04 0.686E-04 -.512E-04
   0.521E+02 -.410E+02 -.128E+01   -.816E+02 0.537E+02 0.142E+01   0.295E+02 -.127E+02 -.132E+00   0.449E-04 0.348E-04 -.372E-04
   0.534E+02 -.390E+02 0.256E+01   -.832E+02 0.516E+02 -.288E+01   0.298E+02 -.126E+02 0.311E+00   0.532E-03 0.269E-04 0.444E-03
   0.516E+02 -.415E+02 -.363E-01   -.806E+02 0.551E+02 0.886E+00   0.291E+02 -.137E+02 -.849E+00   0.146E-03 0.503E-04 -.310E-03
   -.512E+02 0.446E+02 0.129E+01   0.803E+02 -.575E+02 -.183E+01   -.291E+02 0.128E+02 0.544E+00   0.190E-03 0.458E-04 0.286E-04
   -.560E+02 0.228E+02 -.788E+01   0.863E+02 -.345E+02 0.783E+01   -.303E+02 0.117E+02 0.547E-01   0.194E-03 0.329E-03 -.928E-04
   -.517E+02 0.438E+02 0.142E+01   0.812E+02 -.564E+02 -.132E+01   -.295E+02 0.127E+02 -.994E-01   -.637E-04 -.164E-04 -.620E-04
   0.107E+02 0.666E+02 0.240E-01   -.696E+01 -.985E+02 0.767E-01   -.378E+01 0.319E+02 -.100E+00   0.148E-04 0.922E-04 -.300E-04
   -.550E+01 0.663E+02 -.525E+01   0.108E+02 -.986E+02 0.621E+01   -.535E+01 0.323E+02 -.963E+00   -.124E-03 0.277E-03 0.392E-03
   0.178E+02 0.700E+02 -.411E+01   -.146E+02 -.102E+03 0.512E+01   -.319E+01 0.317E+02 -.100E+01   -.186E-04 0.240E-04 -.262E-03
   -.935E+01 -.682E+02 -.161E+01   0.571E+01 0.100E+03 0.169E+01   0.364E+01 -.319E+02 -.847E-01   0.425E-04 0.215E-03 0.476E-04
   0.129E+02 -.573E+02 -.329E+01   -.197E+02 0.886E+02 0.293E+01   0.684E+01 -.313E+02 0.352E+00   -.134E-03 0.195E-03 -.616E-04
   -.953E+01 -.669E+02 0.329E+01   0.567E+01 0.988E+02 -.332E+01   0.386E+01 -.319E+02 0.342E-01   0.211E-04 0.128E-04 -.391E-04
   -.857E+02 0.131E+02 0.215E+01   0.114E+03 0.172E+01 -.281E+01   -.285E+02 -.148E+02 0.666E+00   0.136E-03 0.157E-03 0.706E-04
   -.786E+02 0.714E+01 0.190E+02   0.106E+03 0.854E+01 -.222E+02   -.276E+02 -.157E+02 0.320E+01   -.212E-03 0.122E-03 0.363E-03
   -.874E+02 0.127E+02 -.375E+01   0.116E+03 0.215E+01 0.385E+01   -.289E+02 -.148E+02 -.993E-01   -.237E-04 -.745E-05 -.344E-03
   0.841E+02 -.136E+02 0.277E+01   -.113E+03 -.127E+01 -.350E+01   0.285E+02 0.149E+02 0.728E+00   0.132E-03 0.304E-03 0.433E-04
   0.702E+02 0.700E+01 0.912E+00   -.969E+02 -.236E+02 -.121E+01   0.267E+02 0.166E+02 0.303E+00   -.319E-03 -.141E-03 0.151E-03
   0.854E+02 -.127E+02 0.676E+01   -.114E+03 -.215E+01 -.755E+01   0.283E+02 0.149E+02 0.795E+00   0.330E-04 0.593E-04 -.436E-04
   0.320E+02 -.810E+02 0.422E+01   -.590E+02 0.983E+02 -.513E+01   0.270E+02 -.172E+02 0.908E+00   -.846E-04 -.104E-04 0.646E-04
   0.415E+02 -.740E+02 0.893E+01   -.692E+02 0.906E+02 -.114E+02   0.277E+02 -.165E+02 0.245E+01   0.846E-04 -.641E-04 0.426E-03
   0.321E+02 -.847E+02 0.513E+01   -.594E+02 0.102E+03 -.597E+01   0.273E+02 -.177E+02 0.838E+00   -.103E-03 0.468E-04 -.389E-03
   -.351E+02 0.833E+02 0.207E+01   0.623E+02 -.101E+03 -.258E+01   -.272E+02 0.176E+02 0.514E+00   -.170E-03 -.301E-04 0.329E-04
   -.565E+02 0.573E+02 -.192E+02   0.847E+02 -.711E+02 0.210E+02   -.282E+02 0.138E+02 -.180E+01   0.869E-04 -.669E-05 0.123E-03
   -.316E+02 0.806E+02 0.257E+01   0.586E+02 -.979E+02 -.270E+01   -.270E+02 0.173E+02 0.133E+00   -.278E-04 0.221E-04 -.338E-04
   0.557E+02 0.674E+02 0.227E+01   -.571E+02 -.995E+02 -.309E+01   0.141E+01 0.321E+02 0.825E+00   0.692E-04 0.150E-04 0.312E-04
   0.574E+02 0.683E+02 0.103E+02   -.593E+02 -.100E+03 -.116E+02   0.193E+01 0.320E+02 0.129E+01   0.319E-03 0.252E-03 0.450E-03
   0.629E+02 0.685E+02 0.982E+01   -.651E+02 -.101E+03 -.113E+02   0.220E+01 0.321E+02 0.149E+01   0.348E-04 0.198E-03 -.425E-03
   -.547E+02 -.671E+02 0.459E+01   0.562E+02 0.991E+02 -.577E+01   -.147E+01 -.320E+02 0.118E+01   0.220E-03 0.975E-04 0.284E-04
   -.451E+02 -.627E+02 -.314E+02   0.459E+02 0.943E+02 0.378E+02   -.790E+00 -.316E+02 -.642E+01   0.242E-03 -.146E-03 -.149E-03
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.993E+02 -.926E+00   -.136E+01 -.320E+02 -.975E-01   0.235E-06 -.381E-04 -.614E-04
   -.129E+00 0.178E+00 0.302E+02   0.982E-01 -.535E-01 -.631E+02   0.316E-01 -.123E+00 0.329E+02   0.268E-04 0.445E-04 0.963E-04
   -.205E+02 -.436E+02 0.318E+02   0.319E+02 0.697E+02 -.472E+02   -.114E+02 -.261E+02 0.154E+02   0.103E-03 0.198E-03 0.238E-03
   -.114E+00 0.170E+01 0.493E+02   -.355E+00 -.219E+01 -.818E+02   0.469E+00 0.490E+00 0.324E+02   -.575E-04 -.691E-04 -.201E-04
   0.383E-01 -.238E+01 0.226E+02   0.325E+00 0.340E+01 -.556E+02   -.362E+00 -.102E+01 0.330E+02   -.318E-06 -.874E-04 -.140E-03
   0.308E+02 0.690E+02 -.517E+02   -.426E+02 -.976E+02 0.666E+02   0.117E+02 0.287E+02 -.148E+02   -.745E-03 -.135E-02 -.113E-02
   0.895E-02 0.278E+00 0.300E+02   -.266E+00 -.549E+00 -.628E+02   0.257E+00 0.271E+00 0.328E+02   0.211E-04 0.361E-04 -.543E-04
   0.106E+03 0.452E+02 0.249E+01   -.104E+03 -.460E+02 -.251E+01   -.194E+01 0.817E+00 0.167E-01   0.114E-03 0.187E-04 -.102E-03
   0.114E+03 0.613E+02 0.140E+02   -.111E+03 -.606E+02 -.143E+02   -.270E+01 -.681E+00 0.227E+00   0.667E-04 0.194E-04 0.770E-03
   0.115E+03 0.348E+02 0.425E+02   -.113E+03 -.361E+02 -.410E+02   -.190E+01 0.131E+01 -.159E+01   0.824E-04 -.698E-04 -.232E-03
   -.105E+03 -.443E+02 -.298E+01   0.104E+03 0.452E+02 0.261E+01   0.189E+01 -.843E+00 0.366E+00   0.270E-03 0.711E-06 0.226E-03
   -.124E+03 -.602E+02 -.816E+01   0.121E+03 0.594E+02 0.917E+01   0.309E+01 0.795E+00 -.101E+01   -.579E-04 -.237E-03 -.531E-03
   -.107E+03 -.484E+02 0.107E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.441E+00   0.522E-04 0.833E-04 -.135E-03
   -.965E+02 0.704E+02 0.286E+01   0.962E+02 -.683E+02 -.287E+01   0.330E+00 -.211E+01 0.166E-01   -.384E-04 0.228E-03 0.176E-04
   -.101E+03 0.614E+02 0.548E+01   0.995E+02 -.594E+02 -.621E+01   0.102E+01 -.198E+01 0.728E+00   -.681E-04 -.449E-04 0.782E-03
   -.102E+03 0.713E+02 0.266E+02   0.102E+03 -.693E+02 -.257E+02   0.160E-01 -.201E+01 -.954E+00   -.318E-04 -.112E-03 -.431E-03
   0.932E+02 -.756E+02 -.327E+01   -.929E+02 0.735E+02 0.284E+01   -.263E+00 0.215E+01 0.426E+00   0.664E-04 0.185E-03 0.303E-04
   0.109E+03 -.471E+02 -.174E+02   -.107E+03 0.451E+02 0.175E+02   -.219E+01 0.204E+01 -.113E+00   0.214E-03 -.298E-03 -.111E-03
   0.928E+02 -.689E+02 0.114E+02   -.925E+02 0.668E+02 -.109E+02   -.347E+00 0.207E+01 -.423E+00   -.586E-04 0.128E-03 -.150E-03
   -.103E+02 -.118E+03 0.368E+01   0.865E+01 0.116E+03 -.368E+01   0.160E+01 0.132E+01 0.189E-02   -.214E-04 0.826E-04 0.486E-04
   0.192E+02 -.116E+03 -.192E+01   -.195E+02 0.113E+03 0.112E+01   0.362E+00 0.215E+01 0.803E+00   -.129E-03 -.339E-03 0.709E-03
   -.143E+02 -.124E+03 0.289E+02   0.124E+02 0.122E+03 -.281E+02   0.183E+01 0.120E+01 -.748E+00   -.148E-03 -.344E-04 -.443E-03
   0.106E+02 0.118E+03 -.651E+01   -.893E+01 -.116E+03 0.603E+01   -.167E+01 -.137E+01 0.475E+00   -.362E-03 -.368E-04 0.153E-04
   -.542E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.956E+00 -.259E+01 -.483E+00   -.498E-03 -.826E-04 -.175E-03
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.481E+00   0.357E-04 -.590E-04 -.212E-03
   -.757E+01 0.357E+01 -.556E+02   0.767E+01 -.358E+01 0.553E+02   -.103E+00 0.186E-01 0.304E+00   0.999E-04 -.137E-04 0.354E-03
   0.191E+01 0.200E+02 -.459E+02   -.163E+01 -.200E+02 0.463E+02   -.275E+00 -.897E-02 -.439E+00   -.137E-03 0.763E-04 -.585E-03
   0.121E+00 0.305E+01 -.492E+02   -.744E-01 -.298E+01 0.495E+02   -.462E-01 -.635E-01 -.288E+00   0.465E-04 0.493E-04 -.347E-04
   0.116E+02 0.659E+01 0.444E+02   -.115E+02 -.636E+01 -.450E+02   -.147E+00 -.231E+00 0.597E+00   0.545E-04 0.333E-03 0.247E-03
   0.930E+01 -.136E+02 0.524E+02   -.956E+01 0.136E+02 -.517E+02   0.260E+00 0.729E-01 -.718E+00   -.876E-04 0.123E-03 -.104E-02
   0.108E+01 -.495E+00 0.545E+02   -.104E+01 0.473E+00 -.546E+02   -.440E-01 0.229E-01 0.188E-01   -.195E-04 -.564E-04 0.856E-04
   0.351E+01 -.363E+00 -.623E+02   -.342E+01 0.331E+00 0.619E+02   -.856E-01 0.329E-01 0.325E+00   0.179E-03 -.747E-04 0.173E-03
   0.710E+01 -.189E+02 -.557E+02   -.756E+01 0.187E+02 0.554E+02   0.459E+00 0.196E+00 0.265E+00   -.566E-05 0.310E-03 0.779E-03
   0.201E+01 0.424E+01 -.311E+02   -.191E+01 -.411E+01 0.322E+02   -.108E+00 -.129E+00 -.107E+01   0.168E-04 0.205E-04 -.360E-03
   -.598E+01 0.220E+01 0.437E+02   0.591E+01 -.219E+01 -.442E+02   0.696E-01 -.558E-02 0.561E+00   -.191E-04 0.840E-04 -.762E-04
   -.133E+02 -.921E+01 0.255E+02   0.131E+02 0.865E+01 -.266E+02   0.227E+00 0.571E+00 0.113E+01   0.112E-05 0.224E-03 0.112E-02
   0.332E+01 0.343E+01 0.729E+02   -.320E+01 -.336E+01 -.723E+02   -.123E+00 -.710E-01 -.669E+00   0.367E-04 -.162E-04 -.203E-03
   0.103E+02 0.412E+02 0.988E+00   -.113E+02 -.404E+02 -.885E+00   0.998E+00 -.743E+00 -.104E+00   0.593E-04 0.280E-03 0.672E-04
   0.692E+01 0.353E+02 0.668E+01   -.811E+01 -.349E+02 -.655E+01   0.119E+01 -.407E+00 -.127E+00   -.186E-03 0.340E-03 0.289E-03
   0.112E+02 0.426E+02 -.162E+01   -.122E+02 -.417E+02 0.212E+01   0.103E+01 -.955E+00 -.491E+00   -.149E-03 0.807E-04 -.132E-03
   -.849E+01 -.417E+02 0.192E+01   0.954E+01 0.409E+02 -.199E+01   -.105E+01 0.831E+00 0.787E-01   0.134E-03 0.546E-03 0.206E-03
   -.140E+02 -.319E+02 -.238E+01   0.158E+02 0.309E+02 0.233E+01   -.174E+01 0.104E+01 0.467E-01   -.501E-03 -.641E-04 0.272E-04
   -.859E+01 -.416E+02 0.325E+01   0.966E+01 0.409E+02 -.295E+01   -.107E+01 0.766E+00 -.298E+00   0.221E-04 0.677E-04 -.201E-04
   -.412E+02 -.131E+02 0.161E+01   0.411E+02 0.118E+02 -.151E+01   0.150E+00 0.130E+01 -.980E-01   0.728E-04 0.552E-04 0.683E-04
   -.439E+02 -.649E+01 0.631E+01   0.438E+02 0.558E+01 -.646E+01   0.202E-01 0.905E+00 0.156E+00   -.280E-04 -.814E-04 0.561E-03
   -.461E+02 -.176E+02 0.517E+00   0.455E+02 0.161E+02 0.127E+00   0.554E+00 0.148E+01 -.642E+00   -.411E-04 -.121E-03 -.187E-03
   0.424E+02 0.143E+02 0.392E+01   -.421E+02 -.130E+02 -.410E+01   -.343E+00 -.127E+01 0.177E+00   -.499E-04 0.258E-04 0.118E-03
   0.463E+02 0.478E+00 -.714E+01   -.464E+02 0.153E+01 0.691E+01   0.196E-01 -.200E+01 0.235E+00   0.462E-04 -.360E-03 -.992E-04
   0.402E+02 0.121E+02 0.292E+01   -.401E+02 -.108E+02 -.263E+01   -.131E+00 -.128E+01 -.285E+00   0.409E-04 0.916E-04 -.311E-06
   0.316E+02 -.285E+02 0.319E+00   -.305E+02 0.290E+02 -.215E+00   -.113E+01 -.507E+00 -.104E+00   0.154E-03 0.831E-04 0.676E-04
   0.250E+02 -.234E+02 -.288E+00   -.245E+02 0.241E+02 -.571E+00   -.524E+00 -.719E+00 0.854E+00   0.513E-03 0.310E-03 0.489E-03
   0.326E+02 -.279E+02 0.398E+01   -.315E+02 0.283E+02 -.337E+01   -.113E+01 -.400E+00 -.616E+00   0.596E-05 0.149E-03 -.345E-03
   -.309E+02 0.279E+02 -.777E-01   0.297E+02 -.284E+02 -.727E-01   0.123E+01 0.555E+00 0.149E+00   0.365E-03 0.128E-03 0.111E-04
   -.170E+02 0.179E+02 -.165E+02   0.167E+02 -.182E+02 0.148E+02   0.265E+00 0.207E+00 0.172E+01   0.537E-03 0.195E-03 -.423E-03
   -.306E+02 0.295E+02 0.301E+01   0.294E+02 -.301E+02 -.261E+01   0.116E+01 0.526E+00 -.393E+00   -.213E-04 -.258E-04 -.886E-04
   0.824E+00 0.993E+00 -.779E+02   -.910E+00 -.122E+01 0.857E+02   0.868E-01 0.228E+00 -.783E+01   -.835E-05 -.329E-04 0.890E-05
   -.122E+02 -.208E+02 -.339E+02   0.143E+02 0.259E+02 0.372E+02   -.209E+01 -.507E+01 -.335E+01   -.590E-04 -.161E-03 -.114E-03
   -.325E+00 -.369E+00 -.755E+02   0.376E+00 0.428E+00 0.834E+02   -.502E-01 -.588E-01 -.785E+01   0.433E-05 0.334E-05 -.204E-04
   -.103E-01 0.343E+00 -.750E+02   0.115E-01 -.372E+00 0.828E+02   -.583E-03 0.296E-01 -.786E+01   -.281E-06 -.620E-05 0.134E-04
   -.155E+01 -.654E+01 0.515E+02   0.172E+01 0.717E+01 -.582E+02   -.176E+00 -.643E+00 0.666E+01   -.409E-04 -.714E-04 0.137E-03
   -.759E+00 -.398E+00 -.713E+02   0.846E+00 0.476E+00 0.792E+02   -.872E-01 -.772E-01 -.787E+01   -.375E-06 -.160E-05 -.313E-05
   0.199E+02 0.418E+02 -.324E+02   -.226E+02 -.480E+02 0.358E+02   0.271E+01 0.627E+01 -.345E+01   0.689E-05 -.352E-05 0.971E-04
 -----------------------------------------------------------------------------------------------
   -.239E+00 -.133E+01 -.979E+02   0.156E-12 0.270E-12 0.192E-12   0.241E+00 0.133E+01 0.979E+02   0.116E-02 0.302E-02 0.136E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84564      0.68201      0.43305         0.000509      0.001052      0.000390
      2.71877      0.59481      7.40912        -0.002835      0.000585     -0.000552
      2.89469      0.69387     14.24615        -0.002004      0.000031      0.000567
      1.87300      7.54357      6.39509         0.001521      0.002119      0.000574
      1.99840      7.58355     13.29057         0.000242      0.001796     -0.002661
      1.86973      7.54919     20.22104        -0.000374      0.000462      0.000708
      7.54955      2.10930      0.43797         0.001155      0.000636      0.000961
      7.62529      2.08282      7.38458         0.004068     -0.000658      0.001581
      7.48965      2.11088     14.26827         0.001034     -0.002374      0.000821
     -2.65625      6.12045      6.36947         0.000779      0.001113      0.000633
     -2.85079      6.21922     13.26132        -0.002175     -0.000847     -0.002886
     -2.70319      6.13151     20.21438         0.000154      0.000986      0.000558
      3.94391      5.47225      0.44110         0.000387      0.001136      0.000450
      3.97384      5.55346      7.38301         0.002702     -0.001088     -0.002622
      3.95479      5.47372     14.28711        -0.000210      0.003188      0.000163
      0.82621      2.87739      6.41853         0.000738      0.002552      0.000400
      0.77739      2.43048     13.07308         0.001780     -0.005514     -0.006886
      0.82393      2.83829     20.20049         0.000303     -0.000647     -0.000189
      1.94203      7.59606      3.89590         0.000210      0.002246      0.001208
      1.97899      7.55686     10.79744        -0.009679     -0.004800     -0.001160
      1.94659      7.58701     17.72265         0.000749      0.000792      0.000634
      2.90596      0.72425      2.93488         0.000548      0.001347      0.000723
      2.96448      0.74923      9.88836        -0.001893     -0.000423      0.001059
      2.87796      0.72486     16.75144        -0.000274      0.001620      0.001616
     -2.74359      6.14559      3.87361         0.002076      0.000377     -0.000025
     -2.73732      6.12996     10.77748         0.006719     -0.003768     -0.001277
     -2.75054      6.13890     17.71195         0.000016     -0.000033      0.000134
      7.46740      2.15040      2.93829         0.000282      0.001156      0.000756
      7.36742      2.22606      9.86022         0.001567     -0.001132      0.002178
      7.47868      2.18206     16.76580        -0.002126      0.000709      0.001582
      0.82770      2.76822      3.91246         0.001096      0.000992      0.001040
      0.86157      3.00609     10.65794         0.000751      0.001559     -0.003067
      0.82660      2.82845     17.69495        -0.000022      0.000440     -0.000826
      3.95421      5.38436      2.94215         0.001020      0.000788      0.000616
      3.94384      5.44690      9.88413         0.002542      0.003452      0.003385
      3.94160      5.32130     16.78281         0.000436     -0.002089      0.000911
     -0.84003      4.02057      1.68559         0.000818      0.000862      0.000456
     -0.89404      4.07680      8.60356        -0.000314      0.001099      0.001963
     -0.82095      4.00324     15.45093         0.000249     -0.001730      0.000969
      5.62153      4.25895      5.13494         0.000648      0.000483     -0.000449
      5.69105      4.17968     12.04655        -0.000326     -0.000428     -0.001532
      5.62558      4.24273     18.97153         0.000131      0.000372      0.000703
      1.70994      5.52057      1.69273         0.001063      0.001114      0.000853
      1.72088      5.56289      8.60375         0.001618      0.000598     -0.001142
      1.71255      5.55147     15.52219         0.000203      0.001396      0.001227
      3.05989      2.72439      5.15629         0.002054      0.000561      0.000259
      3.06900      2.69596     11.99288         0.003036     -0.000126     -0.001198
      3.06391      2.74469     18.94868         0.000243      0.000597     -0.000238
     -0.85711      6.99213      1.68271         0.000628      0.002205      0.000371
     -0.84818      6.98403      8.63738         0.000210      0.002114     -0.000857
     -0.86827      6.99471     15.51893        -0.001545      0.000874      0.001252
      5.65172      1.28797      5.15163         0.000901      0.003321      0.001428
      5.65623      1.25491     12.03718        -0.000801     -0.000186     -0.001080
      5.63956      1.28084     18.95646        -0.000072      0.000646      0.000576
      5.02894      1.03151      1.64348         0.000537      0.001306      0.000293
      4.98890      1.04114      8.46584        -0.001067      0.002328     -0.000620
      5.03878      1.03005     15.50197        -0.001258     -0.000351     -0.000778
     -0.24791      7.25096      5.10323         0.001280      0.002235      0.001726
     -0.15953      7.19223     12.05929        -0.004555      0.000632      0.006563
     -0.24661      7.24015     18.91389         0.000023      0.000547     -0.000008
      6.15116      3.83428      1.63386         0.001250      0.000419     -0.000221
      6.12210      3.84169      8.44800         0.000571     -0.000878      0.000591
      6.15380      3.86797     15.45693         0.001203     -0.000326     -0.001916
     -1.36567      4.41295      5.08875         0.000754      0.000825      0.000555
     -1.34894      4.52907     12.13007         0.000670     -0.002808      0.004995
     -1.36869      4.43238     18.94182         0.000270      0.000285      0.000874
      3.15271      3.40018      1.64162         0.000336      0.000965      0.000242
      3.16565      3.44901      8.54584         0.000806      0.004276      0.001173
      3.09875      3.39431     15.41115        -0.000894      0.001192     -0.002730
      1.62435      4.85186      5.10197         0.000940      0.001045     -0.000636
      1.60470      4.75137     12.28492        -0.001295     -0.001882      0.002293
      1.61512      4.86290     18.94551         0.000012     -0.000065      0.000541
      4.77750      8.26785      1.91477         0.000473      0.000764      0.001101
      4.72229      8.20073      9.13438        -0.007414     -0.019337      0.004538
      4.76585      8.26509     15.85958        -0.000355      0.000079      0.003018
      4.78016      8.25745      5.36421         0.001181      0.001006     -0.002157
      0.06613      0.21481     11.83059        -0.005675     -0.007428     -0.006778
      4.77658      8.26467     19.16365         0.000083      0.000234      0.000040
      1.19375      2.06687      1.66295         0.000212      0.000855      0.000317
      1.18353      2.03955      8.56430        -0.000045      0.002436     -0.001318
      1.16891      2.02045     15.51463        -0.000530     -0.000115     -0.001000
      3.57674      6.19697      5.10149         0.000415      0.001432     -0.000314
      3.55892      6.13166     12.12460        -0.001792      0.000189      0.000505
      3.57395      6.19076     18.96696         0.000132      0.000058      0.000115
      2.38591      8.27040      1.66323         0.000426      0.000754      0.000467
      7.09709      0.02668      8.54175        -0.002124     -0.000011      0.000981
      7.18684      0.01009     15.54621        -0.000360     -0.000543      0.000371
     -2.38636      8.26804      5.09158         0.000698      0.000765      0.000088
     -2.17678      8.24427     12.05103        -0.003290     -0.000228      0.000982
     -2.37741      8.26962     18.95983         0.000208      0.000520      0.000331
      5.96976      6.19672      1.65783         0.000522      0.000778      0.000261
     -3.43673      6.18303      8.51445         0.004418     -0.001081      0.000113
      5.94207      6.22440     15.53689        -0.000063      0.000252     -0.000009
      8.35731      2.05347      5.09708         0.000723      0.000770      0.000490
      7.98341      2.26490     12.05036         0.000878     -0.002399      0.001691
      8.35378      2.07095     18.96242        -0.000099      0.000340      0.000429
      0.01563      5.51618      6.83674         0.000923      0.000265      0.000391
      0.00820      5.58094     13.85669        -0.000646     -0.000748      0.002309
      0.00285      5.52264     20.69475         0.000592      0.001039      0.000492
      4.75585      2.79063      6.78604        -0.000392      0.002991      0.000576
      4.74209      2.73413     13.78572        -0.000500     -0.000111     -0.000381
      4.77195      2.75008     20.66564         0.000028      0.000702      0.000103
      4.78057      2.75491      3.38189         0.000989      0.000947     -0.000033
      4.75773      2.74648     10.25551         0.000052     -0.000336     -0.000421
      4.77462      2.78410     17.25589         0.000266      0.000572     -0.000224
     -0.00312      5.51628      3.37084         0.000291      0.001447      0.000569
      0.05038      5.44745     10.30843        -0.000044      0.002182      0.001267
     -0.00297      5.49260     17.24480        -0.000242     -0.000059      0.000895
      3.67632      0.24993      1.67279         0.001178     -0.000060      0.000043
      3.65650      0.23546      8.59324        -0.001137     -0.001064     -0.000031
      3.68314      0.25627     15.51713         0.001011     -0.000540      0.000411
      1.10732      8.02730      5.13072         0.001297     -0.000011      0.001083
      1.17652      8.00246     12.04522        -0.001255     -0.000485      0.001642
      1.10586      8.02222     18.95641         0.000077      0.000758      0.000872
      7.50255      3.05063      1.67295         0.000055      0.001316     -0.000071
      7.47926      3.07875      8.56292         0.003609      0.000680      0.000959
      7.49147      3.06738     15.49816        -0.000591      0.001484      0.001311
     -2.70715      5.21028      5.10995         0.002813      0.000561     -0.001420
     -2.73775      5.25500     12.05388         0.000990     -0.000026      0.002237
     -2.72071      5.21555     18.96330        -0.000079      0.000210      0.000326
      3.15534      4.96228      1.67876        -0.000182      0.001381      0.000118
      3.16919      5.01249      8.59312        -0.005130     -0.007242     -0.004839
      3.14094      4.95250     15.50922        -0.001223     -0.000224      0.000220
      1.61486      3.28969      5.14280        -0.001831      0.002282     -0.001249
      1.61075      3.21902     11.99626        -0.004884     -0.002449      0.002624
      1.61677      3.29985     18.95085         0.000856      0.000902      0.000410
      4.76942      8.22901      6.34153         0.000845     -0.000185     -0.000192
      0.40017      1.04328     12.32714        -0.004580     -0.010665     -0.011017
     -4.76899      8.27218     20.14244         0.000258      0.000463      0.000118
      4.77771      8.26408      2.89303         0.000590      0.000875      0.000848
      0.10441      0.33878     10.81834        -0.005805     -0.011809     -0.010470
     -4.77495      8.27520     16.83911         0.000167      0.000593      0.000366
      4.37525      7.39044      9.57422         0.002887      0.002995     -0.012098
 -----------------------------------------------------------------------------------
    total drift:                                0.003161      0.002110     -0.007445


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70436728 eV

  energy  without entropy=     -941.70436728  energy(sigma->0) =     -941.70436728
 
 d Force = 0.6260683E-04[ 0.543E-04, 0.709E-04]  d Energy = 0.6220206E-04 0.405E-06
 d Force = 0.2794516E-01[ 0.279E-01, 0.280E-01]  d Ewald  = 0.2794432E-01 0.837E-06


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.55653     -4.48826     -0.29371
     -4.48826    -51.65250      0.04197
     -0.29371      0.04197    -49.87587
  FORCES: max atom, RMS     0.021201    0.004187
  FORCE total and by dimension    0.048292    0.019337
  Stress total and by dimension   86.912511   51.652500
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.113E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3673
 eigenvalue spectrum of G is  0.3673  0.3673


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


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

 real space projection operators:
  total allocation   :      61458.83 KBytes
  max/ min on nodes  :       5759.23       4792.92

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.23: real time    7.27


----------------------------------------- Iteration   35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.64: real time    1.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.75: real time    1.76

 eigenvalue-minimisations  :  4698
 total energy-change (2. order) :-0.2362821E-04  (-0.1444021E-03)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841837 magnetization 

 Broyden mixing:
  rms(total) = 0.12904E-02    rms(broyden)= 0.12875E-02
  rms(prec ) = 0.13062E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.94786330
  -Hartree energ DENC   =    -17320.54395378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94253765
  PAW double counting   =    101778.39483267  -101774.95150361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66684142
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70439131 eV

  energy without entropy =     -941.70439131  energy(sigma->0) =     -941.70439131


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




----------------------------------------- Iteration   35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.70: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.12

 eigenvalue-minimisations  :  4086
 total energy-change (2. order) :-0.3464957E-05  (-0.4210182E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841798 magnetization 

 Broyden mixing:
  rms(total) = 0.45902E-03    rms(broyden)= 0.45779E-03
  rms(prec ) = 0.48100E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0605
  1.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.94786330
  -Hartree energ DENC   =    -17320.54908624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94291881
  PAW double counting   =    101778.18304397  -101774.73978305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66202544
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70439477 eV

  energy without entropy =     -941.70439477  energy(sigma->0) =     -941.70439477


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




----------------------------------------- Iteration   35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.47: real time    0.47
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.88

 eigenvalue-minimisations  :  2537
 total energy-change (2. order) : 0.5705369E-06  (-0.1226270E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841737 magnetization 

 Broyden mixing:
  rms(total) = 0.25168E-03    rms(broyden)= 0.25149E-03
  rms(prec ) = 0.26456E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5543
  1.0327  2.0759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.94786330
  -Hartree energ DENC   =    -17320.54965562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94299049
  PAW double counting   =    101778.18863254  -101774.74541580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66148299
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70439420 eV

  energy without entropy =     -941.70439420  energy(sigma->0) =     -941.70439420


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




----------------------------------------- Iteration   35(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.45: real time    0.45
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.81

 eigenvalue-minimisations  :  2387
 total energy-change (2. order) : 0.1000299E-06  (-0.8036433E-07)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841737 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.94786330
  -Hartree energ DENC   =    -17320.54936825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94299894
  PAW double counting   =    101778.18567619  -101774.74248103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66175714
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70439410 eV

  energy without entropy =     -941.70439410  energy(sigma->0) =     -941.70439410


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




 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 -71.2507       2 -71.6411       3 -71.5778       4 -71.3779       5 -71.7979
       6 -71.2407       7 -71.2390       8 -71.6272       9 -71.6102      10 -71.4174
      11 -71.7468      12 -71.2556      13 -71.2530      14 -71.5255      15 -71.5877
      16 -71.3830      17 -72.0727      18 -71.2389      19 -71.3376      20 -71.8016
      21 -71.3051      22 -71.2376      23 -71.6535      24 -71.4478      25 -71.3512
      26 -71.7175      27 -71.3150      28 -71.2281      29 -71.7146      30 -71.4313
      31 -71.3386      32 -71.7473      33 -71.3173      34 -71.2399      35 -71.7292
      36 -71.4485      37 -71.4663      38 -71.8189      39 -71.7826      40 -71.6160
      41 -72.0384      42 -71.5169      43 -71.4723      44 -71.7561      45 -71.7433
      46 -71.6226      47 -71.9636      48 -71.5129      49 -71.4711      50 -71.8231
      51 -71.7727      52 -71.5921      53 -72.1138      54 -71.5002      55 -71.4471
      56 -71.8758      57 -71.7091      58 -71.5663      59 -72.1246      60 -71.4860
      61 -71.4420      62 -71.8308      63 -71.6979      64 -71.5632      65 -72.0464
      66 -71.4967      67 -71.4526      68 -71.7814      69 -71.7339      70 -71.5794
      71 -72.0404      72 -71.4910      73 -70.9229      74 -71.5008      75 -71.0874
      76 -71.0888      77 -73.3979      78 -70.9729      79 -44.3501      80 -44.9479
      81 -44.6944      82 -44.4527      83 -45.2548      84 -44.3767      85 -44.3188
      86 -44.7503      87 -44.5226      88 -44.4661      89 -44.9456      90 -44.3792
      91 -44.3208      92 -44.8318      93 -44.5341      94 -44.4528      95 -45.0752
      96 -44.3678      97 -44.8671      98 -44.8945      99 -44.6452     100 -44.7206
     101 -45.0309     102 -44.5666     103 -44.7144     104 -45.0862     105 -44.8093
     106 -44.6207     107 -45.0476     108 -44.7253     109 -86.2861     110 -86.6774
     111 -86.5528     112 -86.4020     113 -86.8784     114 -86.3194     115 -86.2811
     116 -86.6721     117 -86.5622     118 -86.4203     119 -86.8120     120 -86.3304
     121 -86.2894     122 -86.6422     123 -86.5612     124 -86.4188     125 -86.8961
     126 -86.3272     127 -35.8453     128 -36.6879     129 -35.6911     130 -35.6507
     131 -36.2556     132 -35.7146     133 -36.2236
 
 
 
 E-fermi :   2.2562     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2197      2.00000
      3     -36.1967      2.00000
      4     -36.1610      2.00000
      5     -36.1463      2.00000
      6     -36.0854      2.00000
      7     -36.0604      2.00000
      8     -36.0282      2.00000
      9     -35.9756      2.00000
     10     -35.9556      2.00000
     11     -35.9186      2.00000
     12     -35.8778      2.00000
     13     -35.8538      2.00000
     14     -35.8435      2.00000
     15     -35.8218      2.00000
     16     -35.8132      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6601      2.00000
     21     -35.6491      2.00000
     22     -35.5901      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5039      2.00000
     26     -35.5009      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4432      2.00000
     31     -18.6249      2.00000
     32     -18.5528      2.00000
     33     -18.5354      2.00000
     34     -18.4085      2.00000
     35     -18.3705      2.00000
     36     -18.2973      2.00000
     37     -18.2739      2.00000
     38     -18.2350      2.00000
     39     -18.2329      2.00000
     40     -18.1565      2.00000
     41     -18.1345      2.00000
     42     -18.0878      2.00000
     43     -18.0756      2.00000
     44     -18.0671      2.00000
     45     -18.0112      2.00000
     46     -18.0047      2.00000
     47     -17.9804      2.00000
     48     -17.8987      2.00000
     49     -17.8957      2.00000
     50     -17.6697      2.00000
     51     -17.5608      2.00000
     52     -17.5159      2.00000
     53     -17.5055      2.00000
     54     -17.4723      2.00000
     55     -17.4300      2.00000
     56     -17.4110      2.00000
     57     -17.3945      2.00000
     58     -17.3579      2.00000
     59     -17.3414      2.00000
     60     -17.3190      2.00000
     61     -17.2985      2.00000
     62     -17.2940      2.00000
     63     -17.2820      2.00000
     64     -17.2620      2.00000
     65     -17.2428      2.00000
     66     -17.2357      2.00000
     67     -17.1962      2.00000
     68     -17.1788      2.00000
     69     -17.1743      2.00000
     70     -17.1623      2.00000
     71     -17.1559      2.00000
     72     -17.1496      2.00000
     73     -17.1405      2.00000
     74     -17.1343      2.00000
     75     -17.1184      2.00000
     76     -17.1039      2.00000
     77     -17.0873      2.00000
     78     -17.0797      2.00000
     79     -17.0606      2.00000
     80     -17.0556      2.00000
     81     -17.0514      2.00000
     82     -17.0289      2.00000
     83     -17.0117      2.00000
     84     -17.0113      2.00000
     85     -17.0072      2.00000
     86     -16.9882      2.00000
     87     -16.9804      2.00000
     88     -16.9773      2.00000
     89     -16.9655      2.00000
     90     -16.9630      2.00000
     91     -16.9558      2.00000
     92     -16.9456      2.00000
     93     -16.9410      2.00000
     94     -16.9292      2.00000
     95     -16.9120      2.00000
     96     -16.9026      2.00000
     97     -16.8850      2.00000
     98     -16.8776      2.00000
     99     -16.8709      2.00000
    100     -16.8587      2.00000
    101     -16.8457      2.00000
    102     -16.8421      2.00000
    103     -16.8310      2.00000
    104     -16.8276      2.00000
    105     -16.8179      2.00000
    106     -16.8099      2.00000
    107     -16.8021      2.00000
    108     -16.7889      2.00000
    109     -16.7807      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7384      2.00000
    113     -16.7172      2.00000
    114     -16.7155      2.00000
    115     -16.7132      2.00000
    116     -16.7075      2.00000
    117     -16.6935      2.00000
    118     -16.6907      2.00000
    119     -16.6737      2.00000
    120     -16.6613      2.00000
    121     -16.6462      2.00000
    122     -16.6329      2.00000
    123     -16.6132      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5896      2.00000
    127     -16.5795      2.00000
    128     -16.5760      2.00000
    129     -16.5558      2.00000
    130     -16.5540      2.00000
    131     -16.5400      2.00000
    132     -16.5019      2.00000
    133     -16.5002      2.00000
    134     -16.4687      2.00000
    135     -16.4309      2.00000
    136     -16.4305      2.00000
    137     -16.4131      2.00000
    138     -16.3657      2.00000
    139     -16.3572      2.00000
    140     -15.7479      2.00000
    141     -15.6810      2.00000
    142     -15.6699      2.00000
    143     -15.6376      2.00000
    144     -15.5588      2.00000
    145     -15.5040      2.00000
    146     -15.4703      2.00000
    147     -15.4626      2.00000
    148     -15.4396      2.00000
    149     -15.4382      2.00000
    150     -15.4124      2.00000
    151     -15.3826      2.00000
    152     -15.3509      2.00000
    153     -15.3476      2.00000
    154     -15.3456      2.00000
    155     -15.3343      2.00000
    156     -15.3279      2.00000
    157     -15.2939      2.00000
    158     -15.2734      2.00000
    159     -15.2676      2.00000
    160     -15.2380      2.00000
    161     -15.2067      2.00000
    162     -15.1934      2.00000
    163     -15.1902      2.00000
    164     -15.1852      2.00000
    165     -15.1830      2.00000
    166     -15.1623      2.00000
    167     -15.1457      2.00000
    168     -15.1341      2.00000
    169     -15.1278      2.00000
    170     -15.1191      2.00000
    171     -15.1023      2.00000
    172     -15.0996      2.00000
    173     -15.0781      2.00000
    174     -15.0703      2.00000
    175     -15.0697      2.00000
    176     -15.0217      2.00000
    177     -15.0067      2.00000
    178     -15.0048      2.00000
    179     -14.9856      2.00000
    180     -14.9764      2.00000
    181     -14.9725      2.00000
    182     -14.9432      2.00000
    183     -14.9387      2.00000
    184     -14.9331      2.00000
    185     -14.9293      2.00000
    186     -14.9039      2.00000
    187     -14.8790      2.00000
    188     -14.8727      2.00000
    189     -14.8417      2.00000
    190     -14.8392      2.00000
    191     -14.8373      2.00000
    192     -14.7762      2.00000
    193     -14.7718      2.00000
    194     -14.7565      2.00000
    195     -14.6566      2.00000
    196     -14.6414      2.00000
    197     -14.5368      2.00000
    198     -14.4707      2.00000
    199      -6.1896      2.00000
    200      -5.4865      2.00000
    201      -5.2167      2.00000
    202      -5.1764      2.00000
    203      -5.1633      2.00000
    204      -5.1039      2.00000
    205      -5.0171      2.00000
    206      -4.9979      2.00000
    207      -4.9575      2.00000
    208      -4.9083      2.00000
    209      -4.8971      2.00000
    210      -4.8266      2.00000
    211      -4.7769      2.00000
    212      -4.7623      2.00000
    213      -4.6779      2.00000
    214      -4.6713      2.00000
    215      -4.6572      2.00000
    216      -4.6039      2.00000
    217      -4.6024      2.00000
    218      -3.3593      2.00000
    219      -3.3206      2.00000
    220      -3.2836      2.00000
    221      -3.2361      2.00000
    222      -3.1515      2.00000
    223      -3.1008      2.00000
    224      -3.0836      2.00000
    225      -3.0533      2.00000
    226      -3.0512      2.00000
    227      -2.9799      2.00000
    228      -2.9668      2.00000
    229      -2.9569      2.00000
    230      -2.9288      2.00000
    231      -2.9171      2.00000
    232      -2.8987      2.00000
    233      -2.8752      2.00000
    234      -2.8577      2.00000
    235      -2.8523      2.00000
    236      -2.8343      2.00000
    237      -2.8123      2.00000
    238      -2.7974      2.00000
    239      -2.7844      2.00000
    240      -2.7755      2.00000
    241      -2.7657      2.00000
    242      -2.7515      2.00000
    243      -2.7286      2.00000
    244      -2.7115      2.00000
    245      -2.6759      2.00000
    246      -2.6602      2.00000
    247      -2.6439      2.00000
    248      -2.6380      2.00000
    249      -2.6261      2.00000
    250      -2.6172      2.00000
    251      -2.5993      2.00000
    252      -2.5936      2.00000
    253      -2.5502      2.00000
    254      -2.5265      2.00000
    255      -2.5157      2.00000
    256      -2.5114      2.00000
    257      -2.4940      2.00000
    258      -2.4752      2.00000
    259      -2.4626      2.00000
    260      -2.4536      2.00000
    261      -2.3980      2.00000
    262      -2.3836      2.00000
    263      -2.3723      2.00000
    264      -2.3584      2.00000
    265      -2.3528      2.00000
    266      -2.3260      2.00000
    267      -2.3076      2.00000
    268      -2.2946      2.00000
    269      -2.2877      2.00000
    270      -2.2087      2.00000
    271      -2.2041      2.00000
    272      -2.1985      2.00000
    273      -2.1786      2.00000
    274      -2.1747      2.00000
    275      -2.1724      2.00000
    276      -1.9474      2.00000
    277      -1.6404      2.00000
    278      -1.3338      2.00000
    279      -1.2597      2.00000
    280      -1.2422      2.00000
    281      -1.0770      2.00000
    282      -1.0638      2.00000
    283      -1.0099      2.00000
    284      -0.9573      2.00000
    285      -0.9195      2.00000
    286      -0.9152      2.00000
    287      -0.8833      2.00000
    288      -0.8659      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7606      2.00000
    292      -0.7506      2.00000
    293      -0.7173      2.00000
    294      -0.7123      2.00000
    295      -0.6772      2.00000
    296      -0.6503      2.00000
    297      -0.6422      2.00000
    298      -0.6261      2.00000
    299      -0.6086      2.00000
    300      -0.5888      2.00000
    301      -0.5740      2.00000
    302      -0.5642      2.00000
    303      -0.5542      2.00000
    304      -0.5366      2.00000
    305      -0.5183      2.00000
    306      -0.4950      2.00000
    307      -0.4546      2.00000
    308      -0.4362      2.00000
    309      -0.4127      2.00000
    310      -0.4062      2.00000
    311      -0.4016      2.00000
    312      -0.3899      2.00000
    313      -0.3855      2.00000
    314      -0.3763      2.00000
    315      -0.3705      2.00000
    316      -0.3512      2.00000
    317      -0.3204      2.00000
    318      -0.3101      2.00000
    319      -0.2946      2.00000
    320      -0.2838      2.00000
    321      -0.2682      2.00000
    322      -0.2595      2.00000
    323      -0.2312      2.00000
    324      -0.2268      2.00000
    325      -0.1931      2.00000
    326      -0.1845      2.00000
    327      -0.1360      2.00000
    328      -0.1295      2.00000
    329      -0.1202      2.00000
    330      -0.1131      2.00000
    331      -0.1022      2.00000
    332      -0.0966      2.00000
    333      -0.0757      2.00000
    334      -0.0635      2.00000
    335      -0.0361      2.00000
    336      -0.0069      2.00000
    337       0.0008      2.00000
    338       0.0213      2.00000
    339       0.0595      2.00000
    340       0.0712      2.00000
    341       0.0912      2.00000
    342       0.1461      2.00000
    343       0.1547      2.00000
    344       0.1623      2.00000
    345       0.1743      2.00000
    346       0.2077      2.00000
    347       0.2205      2.00000
    348       0.2274      2.00000
    349       0.2612      2.00000
    350       0.2660      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2827      2.00000
    354       0.3082      2.00000
    355       0.3605      2.00000
    356       0.3667      2.00000
    357       0.3739      2.00000
    358       0.3898      2.00000
    359       0.3997      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4443      2.00000
    363       0.5065      2.00000
    364       0.5102      2.00000
    365       0.5558      2.00000
    366       0.6335      2.00000
    367       0.6364      2.00000
    368       0.7345      2.00000
    369       0.7666      2.00000
    370       0.7898      2.00000
    371       0.8846      2.00000
    372       0.9078      2.00000
    373       0.9266      2.00000
    374       0.9809      2.00000
    375       0.9976      2.00000
    376       1.0058      2.00000
    377       1.0259      2.00000
    378       1.0329      2.00000
    379       1.0627      2.00000
    380       1.0634      2.00000
    381       1.0899      2.00000
    382       1.1085      2.00000
    383       1.1326      2.00000
    384       1.1545      2.00000
    385       1.1656      2.00000
    386       1.1726      2.00000
    387       1.1886      2.00000
    388       1.1972      2.00000
    389       1.2067      2.00000
    390       1.2293      2.00000
    391       1.2494      2.00000
    392       1.2777      2.00000
    393       1.2817      2.00000
    394       1.3007      2.00000
    395       1.3063      2.00000
    396       1.3091      2.00000
    397       1.3310      2.00000
    398       1.3598      2.00000
    399       1.3971      2.00000
    400       1.4119      2.00000
    401       1.4253      2.00000
    402       1.4381      2.00000
    403       1.4473      2.00000
    404       1.4674      2.00000
    405       1.4700      2.00000
    406       1.4756      2.00000
    407       1.4967      2.00000
    408       1.5107      2.00000
    409       1.5199      2.00000
    410       1.5575      2.00000
    411       1.5652      2.00000
    412       1.5743      2.00000
    413       1.6015      2.00000
    414       1.6108      2.00000
    415       1.6206      2.00000
    416       1.6387      2.00000
    417       1.6584      2.00000
    418       1.6862      2.00000
    419       1.7053      2.00000
    420       1.7229      2.00000
    421       1.7264      2.00000
    422       1.7563      2.00000
    423       1.7623      2.00000
    424       1.8231      2.00000
    425       1.8296      2.00000
    426       1.8434      2.00000
    427       1.8982      2.00000
    428       1.8992      2.00000
    429       1.9249      2.00000
    430       1.9748      2.00000
    431       1.9810      2.00000
    432       1.9944      2.00000
    433       7.0305      0.00000
    434       7.6762      0.00000
    435       7.7365      0.00000
    436       8.1220      0.00000
    437       8.1596      0.00000
    438       8.2573      0.00000
    439       8.3524      0.00000
    440       8.4157      0.00000
    441       8.4308      0.00000
    442       8.4875      0.00000
    443       8.5135      0.00000
    444       8.5512      0.00000
    445       8.5683      0.00000
    446       8.5923      0.00000
    447       8.6108      0.00000
    448       8.6432      0.00000
    449       8.7008      0.00000
    450       8.7081      0.00000
    451       8.7349      0.00000
    452       8.7501      0.00000
    453       8.7718      0.00000
    454       8.8051      0.00000
    455       8.8397      0.00000
    456       8.8546      0.00000
    457       8.8816      0.00000
    458       8.8910      0.00000
    459       8.9212      0.00000
    460       8.9288      0.00000
    461       8.9330      0.00000
    462       8.9381      0.00000
    463       8.9637      0.00000
    464       8.9712      0.00000
    465       8.9878      0.00000
    466       8.9964      0.00000
    467       9.0314      0.00000
    468       9.0480      0.00000
    469       9.0731      0.00000
    470       9.1041      0.00000
    471       9.1334      0.00000
    472       9.1786      0.00000
    473       9.1909      0.00000
    474       9.2102      0.00000
    475       9.2153      0.00000
    476       9.2274      0.00000
    477       9.2322      0.00000
    478       9.2609      0.00000
    479       9.2716      0.00000
    480       9.2903      0.00000
    481       9.2972      0.00000
    482       9.3036      0.00000
    483       9.3129      0.00000
    484       9.3266      0.00000
    485       9.3555      0.00000
    486       9.3813      0.00000
    487       9.3888      0.00000
    488       9.4178      0.00000
    489       9.4307      0.00000
    490       9.4423      0.00000
    491       9.4625      0.00000
    492       9.4669      0.00000
    493       9.4789      0.00000
    494       9.4820      0.00000
    495       9.5046      0.00000
    496       9.5160      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5613      0.00000
    500       9.5847      0.00000
    501       9.6118      0.00000
    502       9.6162      0.00000
    503       9.6248      0.00000
    504       9.6380      0.00000
    505       9.6527      0.00000
    506       9.6623      0.00000
    507       9.6767      0.00000
    508       9.6783      0.00000
    509       9.6887      0.00000
    510       9.7168      0.00000
    511       9.7210      0.00000
    512       9.7321      0.00000
    513       9.7601      0.00000
    514       9.7628      0.00000
    515       9.7792      0.00000
    516       9.7964      0.00000
    517       9.8033      0.00000
    518       9.8074      0.00000
    519       9.8280      0.00000
    520       9.8439      0.00000
    521       9.8486      0.00000
    522       9.8668      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2197      2.00000
      3     -36.1967      2.00000
      4     -36.1610      2.00000
      5     -36.1463      2.00000
      6     -36.0854      2.00000
      7     -36.0604      2.00000
      8     -36.0282      2.00000
      9     -35.9756      2.00000
     10     -35.9556      2.00000
     11     -35.9186      2.00000
     12     -35.8778      2.00000
     13     -35.8538      2.00000
     14     -35.8435      2.00000
     15     -35.8218      2.00000
     16     -35.8132      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6601      2.00000
     21     -35.6491      2.00000
     22     -35.5901      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5039      2.00000
     26     -35.5009      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4432      2.00000
     31     -18.6546      2.00000
     32     -18.5735      2.00000
     33     -18.4968      2.00000
     34     -18.4367      2.00000
     35     -18.3561      2.00000
     36     -18.3235      2.00000
     37     -18.2688      2.00000
     38     -18.2407      2.00000
     39     -18.2003      2.00000
     40     -18.1614      2.00000
     41     -18.1041      2.00000
     42     -18.0825      2.00000
     43     -18.0667      2.00000
     44     -18.0513      2.00000
     45     -18.0286      2.00000
     46     -18.0072      2.00000
     47     -17.9754      2.00000
     48     -17.9199      2.00000
     49     -17.8665      2.00000
     50     -17.6248      2.00000
     51     -17.5950      2.00000
     52     -17.5040      2.00000
     53     -17.4856      2.00000
     54     -17.4649      2.00000
     55     -17.4482      2.00000
     56     -17.4290      2.00000
     57     -17.3841      2.00000
     58     -17.3615      2.00000
     59     -17.3306      2.00000
     60     -17.3177      2.00000
     61     -17.3098      2.00000
     62     -17.2782      2.00000
     63     -17.2697      2.00000
     64     -17.2552      2.00000
     65     -17.2356      2.00000
     66     -17.2256      2.00000
     67     -17.2102      2.00000
     68     -17.2047      2.00000
     69     -17.1794      2.00000
     70     -17.1638      2.00000
     71     -17.1575      2.00000
     72     -17.1506      2.00000
     73     -17.1422      2.00000
     74     -17.1335      2.00000
     75     -17.1199      2.00000
     76     -17.1152      2.00000
     77     -17.1066      2.00000
     78     -17.0794      2.00000
     79     -17.0678      2.00000
     80     -17.0590      2.00000
     81     -17.0558      2.00000
     82     -17.0331      2.00000
     83     -17.0295      2.00000
     84     -17.0167      2.00000
     85     -17.0038      2.00000
     86     -16.9901      2.00000
     87     -16.9843      2.00000
     88     -16.9802      2.00000
     89     -16.9711      2.00000
     90     -16.9628      2.00000
     91     -16.9520      2.00000
     92     -16.9432      2.00000
     93     -16.9370      2.00000
     94     -16.9291      2.00000
     95     -16.9184      2.00000
     96     -16.9021      2.00000
     97     -16.8909      2.00000
     98     -16.8810      2.00000
     99     -16.8598      2.00000
    100     -16.8473      2.00000
    101     -16.8440      2.00000
    102     -16.8385      2.00000
    103     -16.8372      2.00000
    104     -16.8243      2.00000
    105     -16.8205      2.00000
    106     -16.8102      2.00000
    107     -16.8010      2.00000
    108     -16.7746      2.00000
    109     -16.7695      2.00000
    110     -16.7660      2.00000
    111     -16.7515      2.00000
    112     -16.7421      2.00000
    113     -16.7339      2.00000
    114     -16.7255      2.00000
    115     -16.7185      2.00000
    116     -16.7148      2.00000
    117     -16.7055      2.00000
    118     -16.6829      2.00000
    119     -16.6664      2.00000
    120     -16.6557      2.00000
    121     -16.6311      2.00000
    122     -16.6285      2.00000
    123     -16.6109      2.00000
    124     -16.6065      2.00000
    125     -16.6016      2.00000
    126     -16.5879      2.00000
    127     -16.5852      2.00000
    128     -16.5735      2.00000
    129     -16.5598      2.00000
    130     -16.5510      2.00000
    131     -16.5387      2.00000
    132     -16.5147      2.00000
    133     -16.4876      2.00000
    134     -16.4747      2.00000
    135     -16.4447      2.00000
    136     -16.4161      2.00000
    137     -16.3974      2.00000
    138     -16.3788      2.00000
    139     -16.3605      2.00000
    140     -15.7446      2.00000
    141     -15.6902      2.00000
    142     -15.6732      2.00000
    143     -15.5997      2.00000
    144     -15.5510      2.00000
    145     -15.5134      2.00000
    146     -15.4943      2.00000
    147     -15.4766      2.00000
    148     -15.4368      2.00000
    149     -15.4172      2.00000
    150     -15.4092      2.00000
    151     -15.3906      2.00000
    152     -15.3780      2.00000
    153     -15.3565      2.00000
    154     -15.3382      2.00000
    155     -15.3246      2.00000
    156     -15.3132      2.00000
    157     -15.2879      2.00000
    158     -15.2746      2.00000
    159     -15.2607      2.00000
    160     -15.2369      2.00000
    161     -15.2206      2.00000
    162     -15.2155      2.00000
    163     -15.2006      2.00000
    164     -15.1891      2.00000
    165     -15.1796      2.00000
    166     -15.1559      2.00000
    167     -15.1517      2.00000
    168     -15.1446      2.00000
    169     -15.1283      2.00000
    170     -15.1209      2.00000
    171     -15.0975      2.00000
    172     -15.0815      2.00000
    173     -15.0709      2.00000
    174     -15.0640      2.00000
    175     -15.0597      2.00000
    176     -15.0516      2.00000
    177     -15.0260      2.00000
    178     -15.0138      2.00000
    179     -15.0074      2.00000
    180     -14.9803      2.00000
    181     -14.9650      2.00000
    182     -14.9565      2.00000
    183     -14.9408      2.00000
    184     -14.9273      2.00000
    185     -14.9010      2.00000
    186     -14.8981      2.00000
    187     -14.8775      2.00000
    188     -14.8655      2.00000
    189     -14.8431      2.00000
    190     -14.8387      2.00000
    191     -14.8048      2.00000
    192     -14.7853      2.00000
    193     -14.7690      2.00000
    194     -14.7476      2.00000
    195     -14.6421      2.00000
    196     -14.6314      2.00000
    197     -14.5257      2.00000
    198     -14.4752      2.00000
    199      -6.2001      2.00000
    200      -5.3760      2.00000
    201      -5.2773      2.00000
    202      -5.1910      2.00000
    203      -5.1268      2.00000
    204      -5.0487      2.00000
    205      -5.0295      2.00000
    206      -4.9995      2.00000
    207      -4.9502      2.00000
    208      -4.9147      2.00000
    209      -4.9071      2.00000
    210      -4.8247      2.00000
    211      -4.8025      2.00000
    212      -4.7801      2.00000
    213      -4.7150      2.00000
    214      -4.6853      2.00000
    215      -4.6670      2.00000
    216      -4.6148      2.00000
    217      -4.5473      2.00000
    218      -3.5734      2.00000
    219      -3.4372      2.00000
    220      -3.3347      2.00000
    221      -3.2510      2.00000
    222      -3.1604      2.00000
    223      -3.1492      2.00000
    224      -3.1209      2.00000
    225      -3.1050      2.00000
    226      -3.0730      2.00000
    227      -3.0298      2.00000
    228      -3.0028      2.00000
    229      -2.9778      2.00000
    230      -2.9753      2.00000
    231      -2.9500      2.00000
    232      -2.9216      2.00000
    233      -2.9075      2.00000
    234      -2.8720      2.00000
    235      -2.8445      2.00000
    236      -2.8272      2.00000
    237      -2.8134      2.00000
    238      -2.7986      2.00000
    239      -2.7668      2.00000
    240      -2.7604      2.00000
    241      -2.7509      2.00000
    242      -2.7409      2.00000
    243      -2.7178      2.00000
    244      -2.7044      2.00000
    245      -2.6829      2.00000
    246      -2.6694      2.00000
    247      -2.6478      2.00000
    248      -2.6219      2.00000
    249      -2.6100      2.00000
    250      -2.6028      2.00000
    251      -2.5845      2.00000
    252      -2.5599      2.00000
    253      -2.5433      2.00000
    254      -2.5314      2.00000
    255      -2.5193      2.00000
    256      -2.5150      2.00000
    257      -2.4950      2.00000
    258      -2.4497      2.00000
    259      -2.4315      2.00000
    260      -2.4010      2.00000
    261      -2.3888      2.00000
    262      -2.3831      2.00000
    263      -2.3663      2.00000
    264      -2.3319      2.00000
    265      -2.3117      2.00000
    266      -2.2880      2.00000
    267      -2.2647      2.00000
    268      -2.2430      2.00000
    269      -2.2279      2.00000
    270      -2.2216      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1260      2.00000
    274      -2.0991      2.00000
    275      -2.0663      2.00000
    276      -1.9475      2.00000
    277      -1.6343      2.00000
    278      -1.3118      2.00000
    279      -1.1958      2.00000
    280      -1.0785      2.00000
    281      -1.0685      2.00000
    282      -1.0144      2.00000
    283      -0.9716      2.00000
    284      -0.9457      2.00000
    285      -0.9171      2.00000
    286      -0.8673      2.00000
    287      -0.8256      2.00000
    288      -0.8104      2.00000
    289      -0.8086      2.00000
    290      -0.7738      2.00000
    291      -0.7690      2.00000
    292      -0.7422      2.00000
    293      -0.7169      2.00000
    294      -0.7115      2.00000
    295      -0.6754      2.00000
    296      -0.6643      2.00000
    297      -0.6582      2.00000
    298      -0.6316      2.00000
    299      -0.6153      2.00000
    300      -0.6028      2.00000
    301      -0.5898      2.00000
    302      -0.5739      2.00000
    303      -0.5536      2.00000
    304      -0.5284      2.00000
    305      -0.5128      2.00000
    306      -0.4888      2.00000
    307      -0.4830      2.00000
    308      -0.4538      2.00000
    309      -0.4456      2.00000
    310      -0.4233      2.00000
    311      -0.3953      2.00000
    312      -0.3945      2.00000
    313      -0.3686      2.00000
    314      -0.3657      2.00000
    315      -0.3552      2.00000
    316      -0.3288      2.00000
    317      -0.3206      2.00000
    318      -0.3144      2.00000
    319      -0.3047      2.00000
    320      -0.2951      2.00000
    321      -0.2627      2.00000
    322      -0.2436      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2178      2.00000
    326      -0.2052      2.00000
    327      -0.1795      2.00000
    328      -0.1590      2.00000
    329      -0.1523      2.00000
    330      -0.1332      2.00000
    331      -0.1267      2.00000
    332      -0.1070      2.00000
    333      -0.0750      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0031      2.00000
    338       0.0111      2.00000
    339       0.0332      2.00000
    340       0.0415      2.00000
    341       0.0531      2.00000
    342       0.0803      2.00000
    343       0.0923      2.00000
    344       0.1123      2.00000
    345       0.1516      2.00000
    346       0.1569      2.00000
    347       0.1955      2.00000
    348       0.2056      2.00000
    349       0.2172      2.00000
    350       0.2310      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2918      2.00000
    354       0.3219      2.00000
    355       0.3274      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4134      2.00000
    359       0.4463      2.00000
    360       0.4608      2.00000
    361       0.4761      2.00000
    362       0.5141      2.00000
    363       0.5352      2.00000
    364       0.5710      2.00000
    365       0.6214      2.00000
    366       0.6712      2.00000
    367       0.6902      2.00000
    368       0.7060      2.00000
    369       0.7120      2.00000
    370       0.7404      2.00000
    371       0.8228      2.00000
    372       0.8965      2.00000
    373       0.9174      2.00000
    374       0.9533      2.00000
    375       0.9809      2.00000
    376       0.9852      2.00000
    377       1.0444      2.00000
    378       1.0658      2.00000
    379       1.0672      2.00000
    380       1.0872      2.00000
    381       1.1112      2.00000
    382       1.1211      2.00000
    383       1.1333      2.00000
    384       1.1680      2.00000
    385       1.1952      2.00000
    386       1.2108      2.00000
    387       1.2174      2.00000
    388       1.2364      2.00000
    389       1.2473      2.00000
    390       1.2621      2.00000
    391       1.2702      2.00000
    392       1.2813      2.00000
    393       1.2951      2.00000
    394       1.3165      2.00000
    395       1.3204      2.00000
    396       1.3271      2.00000
    397       1.3477      2.00000
    398       1.3681      2.00000
    399       1.3921      2.00000
    400       1.4021      2.00000
    401       1.4071      2.00000
    402       1.4229      2.00000
    403       1.4409      2.00000
    404       1.4517      2.00000
    405       1.4593      2.00000
    406       1.4595      2.00000
    407       1.4841      2.00000
    408       1.4985      2.00000
    409       1.5069      2.00000
    410       1.5146      2.00000
    411       1.5558      2.00000
    412       1.5595      2.00000
    413       1.5819      2.00000
    414       1.5849      2.00000
    415       1.6000      2.00000
    416       1.6145      2.00000
    417       1.6239      2.00000
    418       1.6446      2.00000
    419       1.6766      2.00000
    420       1.7072      2.00000
    421       1.7219      2.00000
    422       1.7419      2.00000
    423       1.7467      2.00000
    424       1.7598      2.00000
    425       1.7672      2.00000
    426       1.7978      2.00000
    427       1.8282      2.00000
    428       1.8819      2.00000
    429       1.9217      2.00000
    430       1.9327      2.00000
    431       1.9938      2.00000
    432       2.0284      2.00000
    433       7.6121      0.00000
    434       7.9575      0.00000
    435       8.0494      0.00000
    436       8.1074      0.00000
    437       8.1915      0.00000
    438       8.2181      0.00000
    439       8.2924      0.00000
    440       8.3913      0.00000
    441       8.4105      0.00000
    442       8.4512      0.00000
    443       8.4768      0.00000
    444       8.5127      0.00000
    445       8.5442      0.00000
    446       8.5987      0.00000
    447       8.6070      0.00000
    448       8.6458      0.00000
    449       8.6527      0.00000
    450       8.6724      0.00000
    451       8.7013      0.00000
    452       8.7512      0.00000
    453       8.7705      0.00000
    454       8.8010      0.00000
    455       8.8064      0.00000
    456       8.8203      0.00000
    457       8.8476      0.00000
    458       8.8657      0.00000
    459       8.8876      0.00000
    460       8.9160      0.00000
    461       8.9211      0.00000
    462       8.9686      0.00000
    463       8.9874      0.00000
    464       9.0001      0.00000
    465       9.0178      0.00000
    466       9.0540      0.00000
    467       9.0789      0.00000
    468       9.0879      0.00000
    469       9.1093      0.00000
    470       9.1220      0.00000
    471       9.1494      0.00000
    472       9.1516      0.00000
    473       9.1606      0.00000
    474       9.1722      0.00000
    475       9.2026      0.00000
    476       9.2123      0.00000
    477       9.2422      0.00000
    478       9.2525      0.00000
    479       9.2619      0.00000
    480       9.2794      0.00000
    481       9.2889      0.00000
    482       9.2910      0.00000
    483       9.3060      0.00000
    484       9.3277      0.00000
    485       9.3451      0.00000
    486       9.3587      0.00000
    487       9.3632      0.00000
    488       9.3814      0.00000
    489       9.3914      0.00000
    490       9.4087      0.00000
    491       9.4301      0.00000
    492       9.4383      0.00000
    493       9.4473      0.00000
    494       9.4656      0.00000
    495       9.4978      0.00000
    496       9.5020      0.00000
    497       9.5196      0.00000
    498       9.5380      0.00000
    499       9.5425      0.00000
    500       9.5665      0.00000
    501       9.5759      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5969      0.00000
    505       9.6167      0.00000
    506       9.6316      0.00000
    507       9.6474      0.00000
    508       9.6593      0.00000
    509       9.6703      0.00000
    510       9.6768      0.00000
    511       9.6913      0.00000
    512       9.7031      0.00000
    513       9.7107      0.00000
    514       9.7360      0.00000
    515       9.7505      0.00000
    516       9.7601      0.00000
    517       9.7924      0.00000
    518       9.8092      0.00000
    519       9.8196      0.00000
    520       9.8319      0.00000
    521       9.8509      0.00000
    522       9.8691      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2197      2.00000
      3     -36.1967      2.00000
      4     -36.1610      2.00000
      5     -36.1463      2.00000
      6     -36.0854      2.00000
      7     -36.0604      2.00000
      8     -36.0282      2.00000
      9     -35.9756      2.00000
     10     -35.9556      2.00000
     11     -35.9186      2.00000
     12     -35.8778      2.00000
     13     -35.8538      2.00000
     14     -35.8435      2.00000
     15     -35.8218      2.00000
     16     -35.8132      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6601      2.00000
     21     -35.6491      2.00000
     22     -35.5901      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5039      2.00000
     26     -35.5009      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4432      2.00000
     31     -18.6531      2.00000
     32     -18.5402      2.00000
     33     -18.5321      2.00000
     34     -18.4252      2.00000
     35     -18.3791      2.00000
     36     -18.3195      2.00000
     37     -18.2568      2.00000
     38     -18.2509      2.00000
     39     -18.1978      2.00000
     40     -18.1669      2.00000
     41     -18.0977      2.00000
     42     -18.0842      2.00000
     43     -18.0659      2.00000
     44     -18.0555      2.00000
     45     -18.0287      2.00000
     46     -18.0032      2.00000
     47     -17.9762      2.00000
     48     -17.9274      2.00000
     49     -17.8653      2.00000
     50     -17.6055      2.00000
     51     -17.5748      2.00000
     52     -17.5171      2.00000
     53     -17.4987      2.00000
     54     -17.4443      2.00000
     55     -17.4235      2.00000
     56     -17.4133      2.00000
     57     -17.4076      2.00000
     58     -17.3615      2.00000
     59     -17.3565      2.00000
     60     -17.3272      2.00000
     61     -17.3173      2.00000
     62     -17.2946      2.00000
     63     -17.2638      2.00000
     64     -17.2528      2.00000
     65     -17.2365      2.00000
     66     -17.2211      2.00000
     67     -17.2129      2.00000
     68     -17.2063      2.00000
     69     -17.1982      2.00000
     70     -17.1629      2.00000
     71     -17.1512      2.00000
     72     -17.1424      2.00000
     73     -17.1353      2.00000
     74     -17.1215      2.00000
     75     -17.1191      2.00000
     76     -17.1096      2.00000
     77     -17.0956      2.00000
     78     -17.0897      2.00000
     79     -17.0758      2.00000
     80     -17.0672      2.00000
     81     -17.0444      2.00000
     82     -17.0390      2.00000
     83     -17.0310      2.00000
     84     -17.0185      2.00000
     85     -17.0054      2.00000
     86     -17.0001      2.00000
     87     -16.9914      2.00000
     88     -16.9802      2.00000
     89     -16.9680      2.00000
     90     -16.9641      2.00000
     91     -16.9482      2.00000
     92     -16.9462      2.00000
     93     -16.9336      2.00000
     94     -16.9254      2.00000
     95     -16.9132      2.00000
     96     -16.8957      2.00000
     97     -16.8913      2.00000
     98     -16.8849      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8434      2.00000
    102     -16.8417      2.00000
    103     -16.8365      2.00000
    104     -16.8268      2.00000
    105     -16.8162      2.00000
    106     -16.8108      2.00000
    107     -16.7970      2.00000
    108     -16.7730      2.00000
    109     -16.7665      2.00000
    110     -16.7534      2.00000
    111     -16.7486      2.00000
    112     -16.7429      2.00000
    113     -16.7327      2.00000
    114     -16.7209      2.00000
    115     -16.7148      2.00000
    116     -16.7096      2.00000
    117     -16.7036      2.00000
    118     -16.6937      2.00000
    119     -16.6765      2.00000
    120     -16.6524      2.00000
    121     -16.6391      2.00000
    122     -16.6276      2.00000
    123     -16.6161      2.00000
    124     -16.6052      2.00000
    125     -16.5958      2.00000
    126     -16.5916      2.00000
    127     -16.5851      2.00000
    128     -16.5680      2.00000
    129     -16.5551      2.00000
    130     -16.5528      2.00000
    131     -16.5366      2.00000
    132     -16.5139      2.00000
    133     -16.4931      2.00000
    134     -16.4706      2.00000
    135     -16.4431      2.00000
    136     -16.4103      2.00000
    137     -16.3995      2.00000
    138     -16.3850      2.00000
    139     -16.3557      2.00000
    140     -15.7273      2.00000
    141     -15.6801      2.00000
    142     -15.6666      2.00000
    143     -15.6114      2.00000
    144     -15.5543      2.00000
    145     -15.5067      2.00000
    146     -15.4917      2.00000
    147     -15.4886      2.00000
    148     -15.4481      2.00000
    149     -15.4326      2.00000
    150     -15.4270      2.00000
    151     -15.3862      2.00000
    152     -15.3610      2.00000
    153     -15.3587      2.00000
    154     -15.3441      2.00000
    155     -15.3345      2.00000
    156     -15.3141      2.00000
    157     -15.2845      2.00000
    158     -15.2775      2.00000
    159     -15.2626      2.00000
    160     -15.2291      2.00000
    161     -15.2144      2.00000
    162     -15.2123      2.00000
    163     -15.1938      2.00000
    164     -15.1873      2.00000
    165     -15.1841      2.00000
    166     -15.1612      2.00000
    167     -15.1533      2.00000
    168     -15.1434      2.00000
    169     -15.1228      2.00000
    170     -15.1162      2.00000
    171     -15.1068      2.00000
    172     -15.0848      2.00000
    173     -15.0665      2.00000
    174     -15.0633      2.00000
    175     -15.0572      2.00000
    176     -15.0557      2.00000
    177     -15.0167      2.00000
    178     -15.0151      2.00000
    179     -15.0070      2.00000
    180     -14.9769      2.00000
    181     -14.9666      2.00000
    182     -14.9534      2.00000
    183     -14.9435      2.00000
    184     -14.9219      2.00000
    185     -14.9033      2.00000
    186     -14.9022      2.00000
    187     -14.8801      2.00000
    188     -14.8612      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8033      2.00000
    192     -14.7819      2.00000
    193     -14.7725      2.00000
    194     -14.7456      2.00000
    195     -14.6424      2.00000
    196     -14.6318      2.00000
    197     -14.5259      2.00000
    198     -14.4752      2.00000
    199      -6.1975      2.00000
    200      -5.3660      2.00000
    201      -5.2763      2.00000
    202      -5.2114      2.00000
    203      -5.1309      2.00000
    204      -5.0458      2.00000
    205      -5.0198      2.00000
    206      -4.9975      2.00000
    207      -4.9458      2.00000
    208      -4.9198      2.00000
    209      -4.9100      2.00000
    210      -4.8183      2.00000
    211      -4.8025      2.00000
    212      -4.7801      2.00000
    213      -4.7088      2.00000
    214      -4.6877      2.00000
    215      -4.6690      2.00000
    216      -4.6177      2.00000
    217      -4.5489      2.00000
    218      -3.5584      2.00000
    219      -3.4034      2.00000
    220      -3.2913      2.00000
    221      -3.2583      2.00000
    222      -3.1877      2.00000
    223      -3.1514      2.00000
    224      -3.1350      2.00000
    225      -3.1120      2.00000
    226      -3.0729      2.00000
    227      -3.0371      2.00000
    228      -3.0105      2.00000
    229      -2.9776      2.00000
    230      -2.9681      2.00000
    231      -2.9650      2.00000
    232      -2.9558      2.00000
    233      -2.9176      2.00000
    234      -2.8855      2.00000
    235      -2.8781      2.00000
    236      -2.8316      2.00000
    237      -2.8071      2.00000
    238      -2.7940      2.00000
    239      -2.7684      2.00000
    240      -2.7581      2.00000
    241      -2.7412      2.00000
    242      -2.7228      2.00000
    243      -2.7151      2.00000
    244      -2.7053      2.00000
    245      -2.6885      2.00000
    246      -2.6834      2.00000
    247      -2.6613      2.00000
    248      -2.6401      2.00000
    249      -2.6281      2.00000
    250      -2.5988      2.00000
    251      -2.5826      2.00000
    252      -2.5517      2.00000
    253      -2.5377      2.00000
    254      -2.5306      2.00000
    255      -2.5069      2.00000
    256      -2.4966      2.00000
    257      -2.4857      2.00000
    258      -2.4521      2.00000
    259      -2.4192      2.00000
    260      -2.4019      2.00000
    261      -2.3879      2.00000
    262      -2.3696      2.00000
    263      -2.3666      2.00000
    264      -2.3337      2.00000
    265      -2.2950      2.00000
    266      -2.2840      2.00000
    267      -2.2786      2.00000
    268      -2.2359      2.00000
    269      -2.2262      2.00000
    270      -2.2169      2.00000
    271      -2.1742      2.00000
    272      -2.1461      2.00000
    273      -2.1236      2.00000
    274      -2.1013      2.00000
    275      -2.0665      2.00000
    276      -1.9478      2.00000
    277      -1.6343      2.00000
    278      -1.2418      2.00000
    279      -1.1898      2.00000
    280      -1.1070      2.00000
    281      -1.0833      2.00000
    282      -1.0217      2.00000
    283      -0.9638      2.00000
    284      -0.9455      2.00000
    285      -0.9241      2.00000
    286      -0.8666      2.00000
    287      -0.8472      2.00000
    288      -0.8158      2.00000
    289      -0.8100      2.00000
    290      -0.7870      2.00000
    291      -0.7651      2.00000
    292      -0.7357      2.00000
    293      -0.7221      2.00000
    294      -0.7089      2.00000
    295      -0.6932      2.00000
    296      -0.6816      2.00000
    297      -0.6450      2.00000
    298      -0.6203      2.00000
    299      -0.6183      2.00000
    300      -0.6044      2.00000
    301      -0.5764      2.00000
    302      -0.5667      2.00000
    303      -0.5556      2.00000
    304      -0.5294      2.00000
    305      -0.5251      2.00000
    306      -0.4883      2.00000
    307      -0.4697      2.00000
    308      -0.4648      2.00000
    309      -0.4573      2.00000
    310      -0.4300      2.00000
    311      -0.4101      2.00000
    312      -0.4022      2.00000
    313      -0.3676      2.00000
    314      -0.3633      2.00000
    315      -0.3505      2.00000
    316      -0.3336      2.00000
    317      -0.3224      2.00000
    318      -0.3143      2.00000
    319      -0.2975      2.00000
    320      -0.2786      2.00000
    321      -0.2755      2.00000
    322      -0.2440      2.00000
    323      -0.2408      2.00000
    324      -0.2380      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1556      2.00000
    329      -0.1375      2.00000
    330      -0.1366      2.00000
    331      -0.1313      2.00000
    332      -0.1168      2.00000
    333      -0.0730      2.00000
    334      -0.0594      2.00000
    335      -0.0357      2.00000
    336      -0.0210      2.00000
    337      -0.0040      2.00000
    338       0.0008      2.00000
    339       0.0270      2.00000
    340       0.0417      2.00000
    341       0.0611      2.00000
    342       0.0757      2.00000
    343       0.0879      2.00000
    344       0.1275      2.00000
    345       0.1575      2.00000
    346       0.1753      2.00000
    347       0.1777      2.00000
    348       0.2063      2.00000
    349       0.2231      2.00000
    350       0.2383      2.00000
    351       0.2541      2.00000
    352       0.2725      2.00000
    353       0.3021      2.00000
    354       0.3207      2.00000
    355       0.3305      2.00000
    356       0.3659      2.00000
    357       0.3918      2.00000
    358       0.4159      2.00000
    359       0.4393      2.00000
    360       0.4622      2.00000
    361       0.4833      2.00000
    362       0.5078      2.00000
    363       0.5321      2.00000
    364       0.5669      2.00000
    365       0.6241      2.00000
    366       0.6748      2.00000
    367       0.6853      2.00000
    368       0.7059      2.00000
    369       0.7085      2.00000
    370       0.7699      2.00000
    371       0.8247      2.00000
    372       0.8754      2.00000
    373       0.9250      2.00000
    374       0.9635      2.00000
    375       0.9905      2.00000
    376       1.0115      2.00000
    377       1.0419      2.00000
    378       1.0580      2.00000
    379       1.0784      2.00000
    380       1.0863      2.00000
    381       1.1158      2.00000
    382       1.1199      2.00000
    383       1.1370      2.00000
    384       1.1627      2.00000
    385       1.1866      2.00000
    386       1.1975      2.00000
    387       1.2150      2.00000
    388       1.2344      2.00000
    389       1.2567      2.00000
    390       1.2627      2.00000
    391       1.2739      2.00000
    392       1.2849      2.00000
    393       1.2916      2.00000
    394       1.3149      2.00000
    395       1.3275      2.00000
    396       1.3384      2.00000
    397       1.3573      2.00000
    398       1.3729      2.00000
    399       1.3971      2.00000
    400       1.4000      2.00000
    401       1.4084      2.00000
    402       1.4195      2.00000
    403       1.4309      2.00000
    404       1.4426      2.00000
    405       1.4626      2.00000
    406       1.4731      2.00000
    407       1.4775      2.00000
    408       1.4863      2.00000
    409       1.4955      2.00000
    410       1.5034      2.00000
    411       1.5444      2.00000
    412       1.5549      2.00000
    413       1.5727      2.00000
    414       1.5841      2.00000
    415       1.5982      2.00000
    416       1.6162      2.00000
    417       1.6271      2.00000
    418       1.6692      2.00000
    419       1.6777      2.00000
    420       1.7123      2.00000
    421       1.7273      2.00000
    422       1.7319      2.00000
    423       1.7438      2.00000
    424       1.7573      2.00000
    425       1.7730      2.00000
    426       1.7990      2.00000
    427       1.8282      2.00000
    428       1.8836      2.00000
    429       1.9162      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0289      2.00000
    433       7.6363      0.00000
    434       7.9541      0.00000
    435       8.0701      0.00000
    436       8.1179      0.00000
    437       8.1587      0.00000
    438       8.1947      0.00000
    439       8.3078      0.00000
    440       8.3934      0.00000
    441       8.4020      0.00000
    442       8.4379      0.00000
    443       8.4669      0.00000
    444       8.4890      0.00000
    445       8.5236      0.00000
    446       8.5718      0.00000
    447       8.6102      0.00000
    448       8.6156      0.00000
    449       8.6477      0.00000
    450       8.7064      0.00000
    451       8.7376      0.00000
    452       8.7720      0.00000
    453       8.7880      0.00000
    454       8.7996      0.00000
    455       8.8146      0.00000
    456       8.8308      0.00000
    457       8.8541      0.00000
    458       8.9016      0.00000
    459       8.9160      0.00000
    460       8.9179      0.00000
    461       8.9468      0.00000
    462       8.9540      0.00000
    463       8.9755      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0449      0.00000
    467       9.0700      0.00000
    468       9.0791      0.00000
    469       9.1034      0.00000
    470       9.1172      0.00000
    471       9.1251      0.00000
    472       9.1401      0.00000
    473       9.1610      0.00000
    474       9.1809      0.00000
    475       9.1943      0.00000
    476       9.2047      0.00000
    477       9.2405      0.00000
    478       9.2433      0.00000
    479       9.2561      0.00000
    480       9.2826      0.00000
    481       9.2858      0.00000
    482       9.2975      0.00000
    483       9.3152      0.00000
    484       9.3300      0.00000
    485       9.3393      0.00000
    486       9.3461      0.00000
    487       9.3597      0.00000
    488       9.3764      0.00000
    489       9.3840      0.00000
    490       9.4063      0.00000
    491       9.4266      0.00000
    492       9.4515      0.00000
    493       9.4593      0.00000
    494       9.4684      0.00000
    495       9.4845      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5273      0.00000
    499       9.5441      0.00000
    500       9.5507      0.00000
    501       9.5716      0.00000
    502       9.5808      0.00000
    503       9.5860      0.00000
    504       9.5959      0.00000
    505       9.6138      0.00000
    506       9.6227      0.00000
    507       9.6409      0.00000
    508       9.6530      0.00000
    509       9.6544      0.00000
    510       9.6726      0.00000
    511       9.6842      0.00000
    512       9.6930      0.00000
    513       9.7136      0.00000
    514       9.7335      0.00000
    515       9.7556      0.00000
    516       9.7746      0.00000
    517       9.7911      0.00000
    518       9.7953      0.00000
    519       9.8020      0.00000
    520       9.8378      0.00000
    521       9.8529      0.00000
    522       9.8562      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2197      2.00000
      3     -36.1967      2.00000
      4     -36.1610      2.00000
      5     -36.1463      2.00000
      6     -36.0854      2.00000
      7     -36.0604      2.00000
      8     -36.0282      2.00000
      9     -35.9756      2.00000
     10     -35.9556      2.00000
     11     -35.9186      2.00000
     12     -35.8778      2.00000
     13     -35.8538      2.00000
     14     -35.8435      2.00000
     15     -35.8218      2.00000
     16     -35.8132      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6601      2.00000
     21     -35.6491      2.00000
     22     -35.5901      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5039      2.00000
     26     -35.5009      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4432      2.00000
     31     -18.6409      2.00000
     32     -18.5459      2.00000
     33     -18.5279      2.00000
     34     -18.4408      2.00000
     35     -18.3485      2.00000
     36     -18.3206      2.00000
     37     -18.2691      2.00000
     38     -18.2400      2.00000
     39     -18.2016      2.00000
     40     -18.1690      2.00000
     41     -18.1179      2.00000
     42     -18.0844      2.00000
     43     -18.0822      2.00000
     44     -18.0603      2.00000
     45     -18.0295      2.00000
     46     -18.0011      2.00000
     47     -17.9808      2.00000
     48     -17.9271      2.00000
     49     -17.8631      2.00000
     50     -17.6227      2.00000
     51     -17.5414      2.00000
     52     -17.5057      2.00000
     53     -17.4936      2.00000
     54     -17.4837      2.00000
     55     -17.4512      2.00000
     56     -17.3911      2.00000
     57     -17.3711      2.00000
     58     -17.3448      2.00000
     59     -17.3325      2.00000
     60     -17.3219      2.00000
     61     -17.3029      2.00000
     62     -17.2926      2.00000
     63     -17.2787      2.00000
     64     -17.2690      2.00000
     65     -17.2445      2.00000
     66     -17.2348      2.00000
     67     -17.2125      2.00000
     68     -17.2076      2.00000
     69     -17.1934      2.00000
     70     -17.1713      2.00000
     71     -17.1637      2.00000
     72     -17.1434      2.00000
     73     -17.1338      2.00000
     74     -17.1256      2.00000
     75     -17.1118      2.00000
     76     -17.1107      2.00000
     77     -17.0970      2.00000
     78     -17.0766      2.00000
     79     -17.0737      2.00000
     80     -17.0603      2.00000
     81     -17.0523      2.00000
     82     -17.0390      2.00000
     83     -17.0361      2.00000
     84     -17.0183      2.00000
     85     -17.0099      2.00000
     86     -16.9921      2.00000
     87     -16.9850      2.00000
     88     -16.9770      2.00000
     89     -16.9683      2.00000
     90     -16.9622      2.00000
     91     -16.9588      2.00000
     92     -16.9446      2.00000
     93     -16.9400      2.00000
     94     -16.9234      2.00000
     95     -16.9086      2.00000
     96     -16.8997      2.00000
     97     -16.8876      2.00000
     98     -16.8834      2.00000
     99     -16.8716      2.00000
    100     -16.8622      2.00000
    101     -16.8502      2.00000
    102     -16.8436      2.00000
    103     -16.8320      2.00000
    104     -16.8257      2.00000
    105     -16.8203      2.00000
    106     -16.8142      2.00000
    107     -16.7875      2.00000
    108     -16.7742      2.00000
    109     -16.7650      2.00000
    110     -16.7569      2.00000
    111     -16.7455      2.00000
    112     -16.7429      2.00000
    113     -16.7298      2.00000
    114     -16.7218      2.00000
    115     -16.7164      2.00000
    116     -16.7137      2.00000
    117     -16.7083      2.00000
    118     -16.6888      2.00000
    119     -16.6699      2.00000
    120     -16.6413      2.00000
    121     -16.6394      2.00000
    122     -16.6309      2.00000
    123     -16.6173      2.00000
    124     -16.6078      2.00000
    125     -16.5990      2.00000
    126     -16.5875      2.00000
    127     -16.5860      2.00000
    128     -16.5751      2.00000
    129     -16.5531      2.00000
    130     -16.5489      2.00000
    131     -16.5400      2.00000
    132     -16.5171      2.00000
    133     -16.4872      2.00000
    134     -16.4689      2.00000
    135     -16.4485      2.00000
    136     -16.4127      2.00000
    137     -16.3990      2.00000
    138     -16.3809      2.00000
    139     -16.3575      2.00000
    140     -15.7559      2.00000
    141     -15.6775      2.00000
    142     -15.6429      2.00000
    143     -15.6029      2.00000
    144     -15.5568      2.00000
    145     -15.5095      2.00000
    146     -15.4937      2.00000
    147     -15.4846      2.00000
    148     -15.4556      2.00000
    149     -15.4386      2.00000
    150     -15.4044      2.00000
    151     -15.3782      2.00000
    152     -15.3601      2.00000
    153     -15.3469      2.00000
    154     -15.3428      2.00000
    155     -15.3362      2.00000
    156     -15.3159      2.00000
    157     -15.2887      2.00000
    158     -15.2702      2.00000
    159     -15.2602      2.00000
    160     -15.2422      2.00000
    161     -15.2264      2.00000
    162     -15.2132      2.00000
    163     -15.1930      2.00000
    164     -15.1913      2.00000
    165     -15.1861      2.00000
    166     -15.1585      2.00000
    167     -15.1479      2.00000
    168     -15.1450      2.00000
    169     -15.1340      2.00000
    170     -15.1231      2.00000
    171     -15.0965      2.00000
    172     -15.0851      2.00000
    173     -15.0725      2.00000
    174     -15.0614      2.00000
    175     -15.0555      2.00000
    176     -15.0537      2.00000
    177     -15.0209      2.00000
    178     -15.0159      2.00000
    179     -15.0109      2.00000
    180     -14.9769      2.00000
    181     -14.9712      2.00000
    182     -14.9521      2.00000
    183     -14.9375      2.00000
    184     -14.9274      2.00000
    185     -14.9004      2.00000
    186     -14.8970      2.00000
    187     -14.8842      2.00000
    188     -14.8647      2.00000
    189     -14.8425      2.00000
    190     -14.8396      2.00000
    191     -14.8055      2.00000
    192     -14.7803      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6415      2.00000
    196     -14.6314      2.00000
    197     -14.5256      2.00000
    198     -14.4752      2.00000
    199      -6.1908      2.00000
    200      -5.3945      2.00000
    201      -5.2716      2.00000
    202      -5.1774      2.00000
    203      -5.1442      2.00000
    204      -5.0434      2.00000
    205      -5.0151      2.00000
    206      -5.0049      2.00000
    207      -4.9492      2.00000
    208      -4.9201      2.00000
    209      -4.9067      2.00000
    210      -4.8214      2.00000
    211      -4.7952      2.00000
    212      -4.7904      2.00000
    213      -4.7083      2.00000
    214      -4.6907      2.00000
    215      -4.6645      2.00000
    216      -4.6155      2.00000
    217      -4.5483      2.00000
    218      -3.5261      2.00000
    219      -3.3807      2.00000
    220      -3.2989      2.00000
    221      -3.2589      2.00000
    222      -3.1805      2.00000
    223      -3.1502      2.00000
    224      -3.1134      2.00000
    225      -3.0920      2.00000
    226      -3.0666      2.00000
    227      -3.0373      2.00000
    228      -3.0145      2.00000
    229      -3.0000      2.00000
    230      -2.9819      2.00000
    231      -2.9782      2.00000
    232      -2.9498      2.00000
    233      -2.9268      2.00000
    234      -2.8770      2.00000
    235      -2.8601      2.00000
    236      -2.8168      2.00000
    237      -2.8072      2.00000
    238      -2.7727      2.00000
    239      -2.7604      2.00000
    240      -2.7550      2.00000
    241      -2.7412      2.00000
    242      -2.7312      2.00000
    243      -2.7223      2.00000
    244      -2.6947      2.00000
    245      -2.6849      2.00000
    246      -2.6784      2.00000
    247      -2.6509      2.00000
    248      -2.6404      2.00000
    249      -2.6234      2.00000
    250      -2.5934      2.00000
    251      -2.5894      2.00000
    252      -2.5812      2.00000
    253      -2.5503      2.00000
    254      -2.5302      2.00000
    255      -2.5272      2.00000
    256      -2.5122      2.00000
    257      -2.4878      2.00000
    258      -2.4497      2.00000
    259      -2.4296      2.00000
    260      -2.4239      2.00000
    261      -2.4054      2.00000
    262      -2.3839      2.00000
    263      -2.3645      2.00000
    264      -2.3378      2.00000
    265      -2.3268      2.00000
    266      -2.2865      2.00000
    267      -2.2744      2.00000
    268      -2.2449      2.00000
    269      -2.2211      2.00000
    270      -2.2171      2.00000
    271      -2.1789      2.00000
    272      -2.1462      2.00000
    273      -2.1269      2.00000
    274      -2.0971      2.00000
    275      -2.0622      2.00000
    276      -1.9493      2.00000
    277      -1.6339      2.00000
    278      -1.3570      2.00000
    279      -1.2038      2.00000
    280      -1.0936      2.00000
    281      -1.0455      2.00000
    282      -1.0122      2.00000
    283      -0.9834      2.00000
    284      -0.9373      2.00000
    285      -0.9141      2.00000
    286      -0.8556      2.00000
    287      -0.8301      2.00000
    288      -0.8193      2.00000
    289      -0.7928      2.00000
    290      -0.7733      2.00000
    291      -0.7538      2.00000
    292      -0.7381      2.00000
    293      -0.7263      2.00000
    294      -0.7019      2.00000
    295      -0.6835      2.00000
    296      -0.6712      2.00000
    297      -0.6469      2.00000
    298      -0.6414      2.00000
    299      -0.6210      2.00000
    300      -0.6025      2.00000
    301      -0.6002      2.00000
    302      -0.5812      2.00000
    303      -0.5547      2.00000
    304      -0.5357      2.00000
    305      -0.5071      2.00000
    306      -0.4942      2.00000
    307      -0.4708      2.00000
    308      -0.4576      2.00000
    309      -0.4450      2.00000
    310      -0.4396      2.00000
    311      -0.4037      2.00000
    312      -0.3903      2.00000
    313      -0.3649      2.00000
    314      -0.3505      2.00000
    315      -0.3463      2.00000
    316      -0.3297      2.00000
    317      -0.3185      2.00000
    318      -0.3131      2.00000
    319      -0.2993      2.00000
    320      -0.2843      2.00000
    321      -0.2641      2.00000
    322      -0.2470      2.00000
    323      -0.2339      2.00000
    324      -0.2224      2.00000
    325      -0.2185      2.00000
    326      -0.1948      2.00000
    327      -0.1781      2.00000
    328      -0.1618      2.00000
    329      -0.1392      2.00000
    330      -0.1341      2.00000
    331      -0.1204      2.00000
    332      -0.1020      2.00000
    333      -0.0872      2.00000
    334      -0.0692      2.00000
    335      -0.0394      2.00000
    336      -0.0209      2.00000
    337      -0.0119      2.00000
    338       0.0023      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0614      2.00000
    342       0.0909      2.00000
    343       0.0982      2.00000
    344       0.1218      2.00000
    345       0.1473      2.00000
    346       0.1805      2.00000
    347       0.1906      2.00000
    348       0.2021      2.00000
    349       0.2158      2.00000
    350       0.2387      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2983      2.00000
    354       0.3242      2.00000
    355       0.3303      2.00000
    356       0.3712      2.00000
    357       0.3905      2.00000
    358       0.4186      2.00000
    359       0.4361      2.00000
    360       0.4657      2.00000
    361       0.4831      2.00000
    362       0.5101      2.00000
    363       0.5316      2.00000
    364       0.5649      2.00000
    365       0.6227      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7034      2.00000
    369       0.7167      2.00000
    370       0.7943      2.00000
    371       0.8493      2.00000
    372       0.8878      2.00000
    373       0.9208      2.00000
    374       0.9331      2.00000
    375       0.9692      2.00000
    376       1.0033      2.00000
    377       1.0513      2.00000
    378       1.0744      2.00000
    379       1.0891      2.00000
    380       1.0934      2.00000
    381       1.0961      2.00000
    382       1.1127      2.00000
    383       1.1205      2.00000
    384       1.1456      2.00000
    385       1.1892      2.00000
    386       1.1946      2.00000
    387       1.2173      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2674      2.00000
    391       1.2738      2.00000
    392       1.2880      2.00000
    393       1.3063      2.00000
    394       1.3216      2.00000
    395       1.3268      2.00000
    396       1.3290      2.00000
    397       1.3446      2.00000
    398       1.3629      2.00000
    399       1.3862      2.00000
    400       1.3970      2.00000
    401       1.4058      2.00000
    402       1.4094      2.00000
    403       1.4354      2.00000
    404       1.4425      2.00000
    405       1.4668      2.00000
    406       1.4745      2.00000
    407       1.4826      2.00000
    408       1.4868      2.00000
    409       1.5075      2.00000
    410       1.5150      2.00000
    411       1.5569      2.00000
    412       1.5641      2.00000
    413       1.5746      2.00000
    414       1.5860      2.00000
    415       1.5960      2.00000
    416       1.6185      2.00000
    417       1.6284      2.00000
    418       1.6468      2.00000
    419       1.6787      2.00000
    420       1.7084      2.00000
    421       1.7164      2.00000
    422       1.7302      2.00000
    423       1.7479      2.00000
    424       1.7623      2.00000
    425       1.7726      2.00000
    426       1.7974      2.00000
    427       1.8237      2.00000
    428       1.8878      2.00000
    429       1.9196      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0260      2.00000
    433       7.5766      0.00000
    434       7.9530      0.00000
    435       8.0345      0.00000
    436       8.1132      0.00000
    437       8.1484      0.00000
    438       8.1735      0.00000
    439       8.3372      0.00000
    440       8.3587      0.00000
    441       8.4075      0.00000
    442       8.4265      0.00000
    443       8.4935      0.00000
    444       8.5109      0.00000
    445       8.5327      0.00000
    446       8.5775      0.00000
    447       8.6365      0.00000
    448       8.6486      0.00000
    449       8.6629      0.00000
    450       8.6737      0.00000
    451       8.7393      0.00000
    452       8.7507      0.00000
    453       8.7651      0.00000
    454       8.8003      0.00000
    455       8.8237      0.00000
    456       8.8276      0.00000
    457       8.8499      0.00000
    458       8.8730      0.00000
    459       8.9166      0.00000
    460       8.9253      0.00000
    461       8.9520      0.00000
    462       8.9766      0.00000
    463       8.9855      0.00000
    464       9.0052      0.00000
    465       9.0239      0.00000
    466       9.0449      0.00000
    467       9.0621      0.00000
    468       9.0957      0.00000
    469       9.0979      0.00000
    470       9.1230      0.00000
    471       9.1419      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1853      0.00000
    475       9.1961      0.00000
    476       9.2187      0.00000
    477       9.2303      0.00000
    478       9.2428      0.00000
    479       9.2652      0.00000
    480       9.2810      0.00000
    481       9.2899      0.00000
    482       9.2963      0.00000
    483       9.3062      0.00000
    484       9.3218      0.00000
    485       9.3317      0.00000
    486       9.3559      0.00000
    487       9.3707      0.00000
    488       9.3766      0.00000
    489       9.4019      0.00000
    490       9.4248      0.00000
    491       9.4267      0.00000
    492       9.4349      0.00000
    493       9.4501      0.00000
    494       9.4668      0.00000
    495       9.4842      0.00000
    496       9.5019      0.00000
    497       9.5240      0.00000
    498       9.5340      0.00000
    499       9.5489      0.00000
    500       9.5636      0.00000
    501       9.5666      0.00000
    502       9.5733      0.00000
    503       9.5878      0.00000
    504       9.6087      0.00000
    505       9.6141      0.00000
    506       9.6345      0.00000
    507       9.6580      0.00000
    508       9.6650      0.00000
    509       9.6724      0.00000
    510       9.6813      0.00000
    511       9.7007      0.00000
    512       9.7211      0.00000
    513       9.7307      0.00000
    514       9.7426      0.00000
    515       9.7454      0.00000
    516       9.7629      0.00000
    517       9.7756      0.00000
    518       9.8015      0.00000
    519       9.8161      0.00000
    520       9.8364      0.00000
    521       9.8496      0.00000
    522       9.8508      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.15084-16737.78785-15832.47637    29.90119    22.40731     6.41186
  Hartree  5548.02318  5651.01055  6121.51591    10.69187    18.66216     6.75733
  E(xc)   -4053.92723 -4053.10590 -4048.89789     0.22282     0.13329     0.03093
  Local   -1860.76812 -2160.96165 -3502.91860   -29.49511   -43.63857   -14.08156
  n-local -2182.68835 -2181.16715 -2199.57043     1.03949     0.17888     0.31352
  augment  1164.26964  1162.44510  1166.38448    -0.88710     0.21871     0.02713
  Kinetic 15136.77985 15104.03056 15082.17667   -15.95827     2.07322     0.24204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.55839   -51.63285   -49.88275    -4.48510     0.03500    -0.29873
  in kB     -47.48394   -50.49037   -48.77900    -4.38586     0.03423    -0.29212
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.417E+01 0.100E+03   -.112E+03 0.529E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.294E-04 -.409E-04 -.226E-04
   0.102E+03 0.294E+01 0.106E+03   -.121E+03 0.429E+01 -.133E+03   0.195E+02 -.723E+01 0.268E+02   -.511E-04 0.821E-04 -.203E-03
   0.105E+03 0.724E+01 0.901E+02   -.122E+03 0.245E+01 -.116E+03   0.170E+02 -.969E+01 0.264E+02   -.224E-04 -.524E-05 0.266E-03
   -.909E+02 0.149E+01 -.962E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   -.887E-04 0.660E-05 -.124E-03
   -.108E+03 -.703E+01 -.111E+03   0.126E+03 -.167E+01 0.139E+03   -.176E+02 0.870E+01 -.282E+02   -.681E-04 0.627E-05 0.249E-03
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.917E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.316E-04 -.673E-04 -.426E-04
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.671E+00 0.199E+02 0.267E+02   0.244E-04 0.557E-04 -.558E-05
   -.650E+02 0.858E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.335E+01 0.210E+02 0.267E+02   0.114E-03 0.152E-04 -.201E-03
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.158E-01 0.207E+02 0.248E+02   0.588E-04 0.268E-04 0.278E-03
   0.458E+02 -.772E+02 -.892E+02   -.442E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   0.184E-03 0.420E-04 -.109E-03
   0.702E+02 -.910E+02 -.110E+03   -.731E+02 0.112E+03 0.137E+03   0.288E+01 -.207E+02 -.273E+02   0.483E-04 -.224E-04 0.305E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.817E+00 -.198E+02 -.273E+02   0.656E-04 -.145E-04 -.482E-04
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.625E-04 0.216E-04 -.674E-04
   -.439E+02 -.900E+02 0.102E+03   0.614E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.268E+02   -.500E-04 0.132E-04 -.268E-03
   -.507E+02 -.923E+02 0.973E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.105E+02 0.251E+02   -.322E-04 0.316E-04 0.293E-03
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.829E+01 -.268E+02   -.260E-04 0.809E-04 -.682E-04
   0.567E+02 0.855E+02 -.118E+03   -.727E+02 -.982E+02 0.143E+03   0.160E+02 0.127E+02 -.249E+02   0.250E-04 0.167E-03 0.245E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.961E+01 -.274E+02   -.218E-04 0.905E-04 -.408E-04
   -.928E+02 -.366E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.934E+01 0.272E+02   -.398E-04 -.413E-04 -.706E-04
   -.891E+02 0.637E+01 0.969E+02   0.107E+03 -.163E+02 -.125E+03   -.175E+02 0.994E+01 0.281E+02   -.525E-04 0.544E-04 0.955E-04
   -.917E+02 -.165E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   -.347E-04 -.665E-04 -.822E-04
   0.874E+02 -.112E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   -.131E-04 -.326E-04 -.439E-04
   0.850E+02 -.389E+01 -.926E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   -.462E-04 0.272E-04 -.697E-05
   0.878E+02 0.673E+00 -.991E+02   -.105E+03 0.990E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   0.132E-04 -.230E-04 0.879E-06
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.534E+00 -.200E+02 0.273E+02   0.114E-03 0.182E-04 -.153E-03
   0.518E+02 -.734E+02 0.929E+02   -.518E+02 0.927E+02 -.121E+03   0.528E-01 -.193E+02 0.283E+02   0.101E-03 0.705E-04 0.121E-03
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.156E+00 -.195E+02 0.266E+02   0.539E-04 -.482E-04 -.111E-03
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   0.951E-04 0.545E-04 -.485E-04
   -.508E+02 0.760E+02 -.841E+02   0.487E+02 -.949E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   0.897E-04 -.825E-04 0.107E-04
   -.454E+02 0.701E+02 -.993E+02   0.448E+02 -.894E+02 0.128E+03   0.647E+00 0.193E+02 -.284E+02   0.292E-05 0.647E-04 -.925E-05
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   -.607E-04 0.824E-04 -.261E-05
   0.511E+02 0.574E+02 0.915E+02   -.685E+02 -.619E+02 -.120E+03   0.174E+02 0.456E+01 0.288E+02   -.332E-04 0.753E-05 -.325E-04
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.267E+02   -.321E-04 0.978E-04 -.109E-03
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.863E+01 -.271E+02   -.657E-04 0.392E-04 -.828E-04
   -.466E+02 -.612E+02 -.106E+03   0.632E+02 0.687E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.350E-04 0.342E-03 0.514E-04
   -.404E+02 -.734E+02 -.984E+02   0.580E+02 0.813E+02 0.127E+03   -.176E+02 -.784E+01 -.283E+02   -.215E-04 0.934E-06 0.480E-04
   -.654E+02 -.238E+02 0.585E+00   0.912E+02 0.429E+02 -.504E+00   -.258E+02 -.191E+02 -.809E-01   0.507E-04 0.460E-04 -.203E-05
   -.672E+02 -.232E+02 0.266E+01   0.929E+02 0.434E+02 -.224E+01   -.256E+02 -.203E+02 -.408E+00   0.176E-03 0.128E-04 -.163E-03
   -.741E+02 -.195E+02 0.994E+01   0.100E+03 0.377E+02 -.105E+02   -.261E+02 -.182E+02 0.560E+00   0.318E-04 0.385E-04 0.131E-03
   0.668E+02 0.234E+02 0.254E+01   -.928E+02 -.420E+02 -.260E+01   0.260E+02 0.187E+02 0.545E-01   0.777E-04 -.500E-04 -.134E-03
   0.781E+02 0.173E+02 -.255E+01   -.102E+03 -.387E+02 0.222E+01   0.240E+02 0.214E+02 0.325E+00   0.941E-04 -.136E-05 0.295E-03
   0.615E+02 0.239E+02 -.623E+00   -.872E+02 -.431E+02 0.100E+01   0.257E+02 0.192E+02 -.378E+00   0.204E-04 0.232E-04 -.105E-03
   0.521E+02 -.410E+02 -.128E+01   -.816E+02 0.537E+02 0.142E+01   0.295E+02 -.127E+02 -.132E+00   -.602E-04 0.780E-05 -.254E-04
   0.534E+02 -.390E+02 0.256E+01   -.832E+02 0.516E+02 -.287E+01   0.298E+02 -.126E+02 0.308E+00   -.232E-03 -.640E-04 -.212E-03
   0.516E+02 -.415E+02 -.380E-01   -.806E+02 0.551E+02 0.888E+00   0.291E+02 -.137E+02 -.849E+00   -.101E-03 -.593E-05 0.165E-03
   -.512E+02 0.446E+02 0.129E+01   0.803E+02 -.575E+02 -.183E+01   -.291E+02 0.128E+02 0.543E+00   -.103E-03 0.434E-05 -.299E-04
   -.560E+02 0.228E+02 -.788E+01   0.863E+02 -.345E+02 0.782E+01   -.303E+02 0.117E+02 0.567E-01   -.772E-04 -.102E-03 0.200E-03
   -.517E+02 0.438E+02 0.142E+01   0.812E+02 -.564E+02 -.132E+01   -.295E+02 0.127E+02 -.990E-01   -.898E-05 0.696E-04 -.883E-04
   0.107E+02 0.666E+02 0.250E-01   -.696E+01 -.985E+02 0.758E-01   -.378E+01 0.319E+02 -.100E+00   0.555E-04 -.280E-04 -.303E-04
   -.550E+01 0.663E+02 -.525E+01   0.109E+02 -.986E+02 0.621E+01   -.535E+01 0.323E+02 -.963E+00   0.816E-04 -.876E-05 -.161E-03
   0.178E+02 0.700E+02 -.411E+01   -.146E+02 -.102E+03 0.512E+01   -.319E+01 0.317E+02 -.101E+01   0.356E-04 -.725E-04 0.163E-03
   -.936E+01 -.682E+02 -.161E+01   0.571E+01 0.100E+03 0.170E+01   0.364E+01 -.319E+02 -.848E-01   0.417E-04 -.844E-05 -.382E-04
   0.129E+02 -.573E+02 -.329E+01   -.197E+02 0.886E+02 0.293E+01   0.684E+01 -.313E+02 0.353E+00   0.326E-04 -.902E-04 0.195E-03
   -.953E+01 -.669E+02 0.329E+01   0.567E+01 0.988E+02 -.332E+01   0.386E+01 -.319E+02 0.344E-01   0.152E-04 -.201E-04 -.876E-04
   -.857E+02 0.131E+02 0.215E+01   0.114E+03 0.172E+01 -.282E+01   -.285E+02 -.148E+02 0.666E+00   0.283E-04 -.685E-04 -.476E-04
   -.786E+02 0.714E+01 0.190E+02   0.106E+03 0.854E+01 -.222E+02   -.276E+02 -.157E+02 0.320E+01   0.271E-04 -.166E-04 -.131E-03
   -.874E+02 0.127E+02 -.375E+01   0.116E+03 0.215E+01 0.385E+01   -.289E+02 -.148E+02 -.990E-01   0.151E-05 -.582E-04 0.124E-03
   0.841E+02 -.136E+02 0.277E+01   -.113E+03 -.127E+01 -.350E+01   0.285E+02 0.149E+02 0.728E+00   0.639E-04 -.564E-04 -.699E-04
   0.702E+02 0.699E+01 0.903E+00   -.969E+02 -.236E+02 -.120E+01   0.267E+02 0.166E+02 0.302E+00   -.206E-04 -.343E-04 0.251E-03
   0.854E+02 -.127E+02 0.676E+01   -.114E+03 -.215E+01 -.755E+01   0.283E+02 0.149E+02 0.795E+00   0.291E-04 -.878E-04 -.841E-04
   0.320E+02 -.810E+02 0.423E+01   -.590E+02 0.983E+02 -.513E+01   0.270E+02 -.172E+02 0.908E+00   0.102E-03 0.121E-04 -.558E-04
   0.415E+02 -.740E+02 0.893E+01   -.692E+02 0.906E+02 -.114E+02   0.277E+02 -.165E+02 0.245E+01   0.100E-03 -.116E-03 -.167E-03
   0.322E+02 -.847E+02 0.513E+01   -.594E+02 0.102E+03 -.598E+01   0.273E+02 -.177E+02 0.839E+00   0.962E-04 0.255E-04 0.165E-03
   -.351E+02 0.833E+02 0.206E+01   0.623E+02 -.101E+03 -.258E+01   -.272E+02 0.176E+02 0.513E+00   0.198E-03 -.580E-04 -.910E-04
   -.565E+02 0.573E+02 -.192E+02   0.847E+02 -.711E+02 0.210E+02   -.282E+02 0.138E+02 -.180E+01   0.140E-03 -.268E-04 0.298E-03
   -.316E+02 0.806E+02 0.256E+01   0.586E+02 -.979E+02 -.270E+01   -.270E+02 0.173E+02 0.132E+00   0.576E-04 0.461E-04 -.981E-04
   0.557E+02 0.674E+02 0.227E+01   -.571E+02 -.995E+02 -.309E+01   0.141E+01 0.321E+02 0.824E+00   -.840E-04 0.691E-04 -.379E-04
   0.574E+02 0.683E+02 0.103E+02   -.593E+02 -.100E+03 -.116E+02   0.192E+01 0.320E+02 0.129E+01   -.217E-03 -.153E-03 -.209E-03
   0.629E+02 0.685E+02 0.982E+01   -.651E+02 -.101E+03 -.113E+02   0.220E+01 0.321E+02 0.149E+01   -.857E-04 0.316E-04 0.116E-03
   -.547E+02 -.671E+02 0.459E+01   0.562E+02 0.991E+02 -.577E+01   -.147E+01 -.320E+02 0.118E+01   -.151E-03 -.177E-04 -.104E-03
   -.451E+02 -.627E+02 -.314E+02   0.459E+02 0.943E+02 0.378E+02   -.792E+00 -.316E+02 -.642E+01   -.158E-03 -.839E-04 0.310E-03
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.993E+02 -.926E+00   -.136E+01 -.320E+02 -.975E-01   -.448E-04 0.602E-04 -.809E-04
   -.130E+00 0.178E+00 0.302E+02   0.985E-01 -.535E-01 -.631E+02   0.317E-01 -.123E+00 0.329E+02   -.160E-04 0.263E-04 0.492E-04
   -.206E+02 -.437E+02 0.319E+02   0.320E+02 0.698E+02 -.473E+02   -.114E+02 -.261E+02 0.154E+02   -.375E-03 -.742E-03 0.415E-03
   -.114E+00 0.170E+01 0.493E+02   -.355E+00 -.219E+01 -.818E+02   0.469E+00 0.490E+00 0.324E+02   -.709E-05 0.420E-05 0.198E-03
   0.384E-01 -.238E+01 0.226E+02   0.325E+00 0.340E+01 -.556E+02   -.362E+00 -.102E+01 0.330E+02   0.935E-05 0.143E-03 -.253E-03
   0.308E+02 0.689E+02 -.517E+02   -.426E+02 -.976E+02 0.666E+02   0.117E+02 0.287E+02 -.148E+02   -.167E-03 -.260E-03 0.121E-04
   0.913E-02 0.278E+00 0.300E+02   -.266E+00 -.549E+00 -.628E+02   0.257E+00 0.271E+00 0.328E+02   -.275E-04 -.271E-04 -.983E-04
   0.106E+03 0.452E+02 0.249E+01   -.104E+03 -.460E+02 -.251E+01   -.194E+01 0.818E+00 0.168E-01   -.671E-04 0.154E-03 0.298E-04
   0.114E+03 0.613E+02 0.140E+02   -.111E+03 -.606E+02 -.143E+02   -.270E+01 -.681E+00 0.227E+00   0.912E-04 0.457E-03 -.305E-03
   0.115E+03 0.348E+02 0.426E+02   -.113E+03 -.361E+02 -.410E+02   -.190E+01 0.131E+01 -.159E+01   -.864E-04 0.179E-03 0.680E-04
   -.105E+03 -.443E+02 -.298E+01   0.104E+03 0.452E+02 0.261E+01   0.189E+01 -.843E+00 0.366E+00   -.172E-03 0.103E-03 -.313E-03
   -.124E+03 -.602E+02 -.817E+01   0.121E+03 0.594E+02 0.917E+01   0.309E+01 0.795E+00 -.101E+01   -.107E-03 0.282E-03 0.475E-03
   -.107E+03 -.484E+02 0.107E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.441E+00   -.911E-04 -.349E-04 -.136E-03
   -.965E+02 0.704E+02 0.286E+01   0.962E+02 -.683E+02 -.288E+01   0.330E+00 -.211E+01 0.166E-01   -.417E-04 -.802E-04 -.685E-04
   -.101E+03 0.613E+02 0.548E+01   0.995E+02 -.594E+02 -.621E+01   0.102E+01 -.198E+01 0.728E+00   -.150E-03 0.621E-05 -.973E-04
   -.102E+03 0.713E+02 0.266E+02   0.102E+03 -.693E+02 -.257E+02   0.158E-01 -.201E+01 -.954E+00   -.111E-03 -.881E-04 0.270E-03
   0.932E+02 -.756E+02 -.327E+01   -.929E+02 0.735E+02 0.284E+01   -.263E+00 0.215E+01 0.426E+00   0.442E-04 0.654E-04 -.125E-03
   0.109E+03 -.472E+02 -.174E+02   -.107E+03 0.451E+02 0.175E+02   -.219E+01 0.204E+01 -.113E+00   -.189E-03 -.172E-04 0.321E-03
   0.928E+02 -.689E+02 0.114E+02   -.925E+02 0.668E+02 -.109E+02   -.347E+00 0.207E+01 -.423E+00   0.450E-04 -.105E-03 -.132E-03
   -.103E+02 -.118E+03 0.368E+01   0.865E+01 0.116E+03 -.368E+01   0.160E+01 0.132E+01 0.194E-02   0.105E-03 -.272E-05 -.752E-04
   0.192E+02 -.116E+03 -.191E+01   -.195E+02 0.113E+03 0.111E+01   0.362E+00 0.215E+01 0.803E+00   0.330E-03 0.158E-03 -.134E-03
   -.143E+02 -.124E+03 0.289E+02   0.124E+02 0.122E+03 -.281E+02   0.183E+01 0.120E+01 -.748E+00   0.129E-03 -.629E-04 0.281E-03
   0.106E+02 0.118E+03 -.651E+01   -.894E+01 -.116E+03 0.604E+01   -.167E+01 -.137E+01 0.475E+00   0.176E-03 0.170E-03 -.110E-03
   -.542E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.956E+00 -.259E+01 -.483E+00   0.190E-03 -.151E-03 0.369E-03
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.481E+00   -.825E-05 0.883E-04 -.135E-03
   -.757E+01 0.356E+01 -.556E+02   0.767E+01 -.358E+01 0.553E+02   -.103E+00 0.186E-01 0.304E+00   0.570E-04 -.130E-03 -.232E-03
   0.190E+01 0.200E+02 -.459E+02   -.163E+01 -.200E+02 0.464E+02   -.275E+00 -.900E-02 -.438E+00   -.412E-04 -.101E-03 0.725E-03
   0.121E+00 0.305E+01 -.492E+02   -.747E-01 -.299E+01 0.495E+02   -.462E-01 -.635E-01 -.287E+00   0.519E-04 0.241E-04 -.568E-04
   0.116E+02 0.660E+01 0.444E+02   -.115E+02 -.637E+01 -.449E+02   -.148E+00 -.231E+00 0.597E+00   -.130E-03 -.605E-05 -.127E-03
   0.930E+01 -.136E+02 0.524E+02   -.956E+01 0.136E+02 -.517E+02   0.260E+00 0.729E-01 -.718E+00   -.138E-04 -.548E-04 0.589E-03
   0.108E+01 -.496E+00 0.545E+02   -.104E+01 0.474E+00 -.546E+02   -.440E-01 0.230E-01 0.189E-01   0.344E-04 0.495E-04 -.111E-03
   0.351E+01 -.362E+00 -.623E+02   -.342E+01 0.330E+00 0.619E+02   -.855E-01 0.330E-01 0.324E+00   0.323E-04 0.300E-05 -.155E-03
   0.710E+01 -.189E+02 -.557E+02   -.756E+01 0.187E+02 0.554E+02   0.459E+00 0.196E+00 0.264E+00   -.639E-04 -.284E-03 -.117E-03
   0.202E+01 0.424E+01 -.311E+02   -.191E+01 -.411E+01 0.322E+02   -.108E+00 -.129E+00 -.107E+01   0.543E-04 0.641E-04 -.118E-03
   -.598E+01 0.219E+01 0.437E+02   0.591E+01 -.219E+01 -.442E+02   0.696E-01 -.550E-02 0.561E+00   0.524E-04 -.489E-04 -.687E-04
   -.133E+02 -.921E+01 0.255E+02   0.131E+02 0.864E+01 -.266E+02   0.227E+00 0.571E+00 0.113E+01   -.129E-04 -.120E-04 -.805E-05
   0.332E+01 0.343E+01 0.729E+02   -.320E+01 -.336E+01 -.723E+02   -.123E+00 -.709E-01 -.670E+00   -.443E-05 -.738E-05 -.960E-04
   0.103E+02 0.412E+02 0.988E+00   -.113E+02 -.404E+02 -.884E+00   0.997E+00 -.741E+00 -.103E+00   0.616E-04 -.853E-04 -.315E-04
   0.692E+01 0.353E+02 0.668E+01   -.811E+01 -.349E+02 -.655E+01   0.119E+01 -.405E+00 -.128E+00   -.385E-04 0.390E-05 -.108E-03
   0.112E+02 0.426E+02 -.163E+01   -.122E+02 -.417E+02 0.212E+01   0.103E+01 -.954E+00 -.490E+00   0.799E-04 -.971E-04 0.114E-03
   -.849E+01 -.417E+02 0.192E+01   0.954E+01 0.409E+02 -.199E+01   -.105E+01 0.834E+00 0.789E-01   0.253E-04 -.479E-04 -.388E-04
   -.140E+02 -.319E+02 -.238E+01   0.158E+02 0.309E+02 0.233E+01   -.175E+01 0.104E+01 0.455E-01   -.530E-04 -.272E-04 0.253E-03
   -.859E+01 -.416E+02 0.326E+01   0.966E+01 0.409E+02 -.296E+01   -.107E+01 0.766E+00 -.298E+00   0.406E-05 -.564E-04 -.448E-04
   -.412E+02 -.131E+02 0.161E+01   0.411E+02 0.118E+02 -.151E+01   0.152E+00 0.130E+01 -.975E-01   0.654E-04 0.838E-04 -.269E-04
   -.439E+02 -.648E+01 0.630E+01   0.438E+02 0.558E+01 -.646E+01   0.189E-01 0.904E+00 0.157E+00   0.228E-03 -.139E-04 -.914E-04
   -.461E+02 -.176E+02 0.519E+00   0.455E+02 0.161E+02 0.125E+00   0.555E+00 0.147E+01 -.643E+00   0.381E-04 0.131E-03 0.147E-03
   0.425E+02 0.143E+02 0.391E+01   -.421E+02 -.130E+02 -.409E+01   -.345E+00 -.127E+01 0.178E+00   0.226E-03 -.817E-05 -.169E-03
   0.463E+02 0.488E+00 -.714E+01   -.464E+02 0.152E+01 0.690E+01   0.202E-01 -.201E+01 0.232E+00   0.116E-03 0.239E-04 0.328E-03
   0.402E+02 0.121E+02 0.292E+01   -.401E+02 -.108E+02 -.263E+01   -.131E+00 -.128E+01 -.285E+00   0.528E-04 0.201E-04 -.836E-04
   0.316E+02 -.285E+02 0.320E+00   -.305E+02 0.290E+02 -.215E+00   -.113E+01 -.508E+00 -.104E+00   -.948E-04 0.734E-04 -.457E-04
   0.250E+02 -.234E+02 -.301E+00   -.245E+02 0.241E+02 -.558E+00   -.517E+00 -.708E+00 0.858E+00   -.277E-03 -.289E-03 -.286E-03
   0.326E+02 -.279E+02 0.398E+01   -.315E+02 0.283E+02 -.337E+01   -.113E+01 -.399E+00 -.616E+00   -.144E-03 0.179E-05 0.138E-03
   -.309E+02 0.279E+02 -.804E-01   0.297E+02 -.284E+02 -.706E-01   0.123E+01 0.554E+00 0.151E+00   -.175E-03 0.926E-04 -.672E-04
   -.170E+02 0.179E+02 -.165E+02   0.167E+02 -.182E+02 0.148E+02   0.272E+00 0.209E+00 0.171E+01   -.229E-03 -.816E-04 0.188E-03
   -.306E+02 0.295E+02 0.301E+01   0.294E+02 -.301E+02 -.261E+01   0.116E+01 0.525E+00 -.394E+00   -.169E-04 0.113E-03 -.528E-04
   0.824E+00 0.993E+00 -.779E+02   -.910E+00 -.122E+01 0.857E+02   0.868E-01 0.228E+00 -.783E+01   0.935E-06 0.281E-04 -.326E-04
   -.122E+02 -.208E+02 -.339E+02   0.143E+02 0.259E+02 0.372E+02   -.209E+01 -.507E+01 -.335E+01   -.180E-04 -.308E-04 0.194E-04
   -.325E+00 -.369E+00 -.755E+02   0.376E+00 0.428E+00 0.834E+02   -.502E-01 -.589E-01 -.785E+01   -.535E-05 -.318E-05 -.106E-04
   -.105E-01 0.343E+00 -.750E+02   0.117E-01 -.372E+00 0.828E+02   -.595E-03 0.296E-01 -.786E+01   -.218E-05 0.701E-05 0.174E-05
   -.155E+01 -.654E+01 0.515E+02   0.172E+01 0.717E+01 -.582E+02   -.175E+00 -.642E+00 0.666E+01   -.155E-04 -.238E-04 0.712E-04
   -.759E+00 -.399E+00 -.713E+02   0.847E+00 0.476E+00 0.792E+02   -.872E-01 -.772E-01 -.787E+01   -.363E-05 -.431E-05 0.873E-06
   0.199E+02 0.418E+02 -.324E+02   -.226E+02 -.481E+02 0.358E+02   0.271E+01 0.628E+01 -.345E+01   0.161E-04 0.773E-04 0.664E-06
 -----------------------------------------------------------------------------------------------
   -.248E+00 -.135E+01 -.979E+02   0.146E-12 0.178E-12 -.107E-12   0.251E+00 0.135E+01 0.979E+02   -.224E-03 -.772E-04 0.108E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84564      0.68202      0.43306         0.000629      0.000950      0.000515
      2.71873      0.59482      7.40911        -0.002372      0.000456      0.000142
      2.89466      0.69388     14.24616        -0.001620     -0.000219      0.001065
      1.87302      7.54360      6.39510         0.001676      0.001957      0.000771
      1.99840      7.58357     13.29054         0.001001      0.001445     -0.001349
      1.86972      7.54919     20.22105        -0.000354      0.000395      0.000722
      7.54957      2.10931      0.43799         0.001156      0.000558      0.000785
      7.62535      2.08281      7.38460         0.004067     -0.000611      0.001616
      7.48967      2.11084     14.26828         0.000999     -0.001639      0.001708
     -2.65624      6.12047      6.36948         0.000854      0.000550     -0.000272
     -2.85082      6.21920     13.26128        -0.002326      0.000294     -0.001228
     -2.70318      6.13152     20.21438         0.000192      0.000851      0.000282
      3.94392      5.47226      0.44111         0.000332      0.001156      0.000447
      3.97388      5.55345      7.38298         0.001450     -0.002246     -0.001295
      3.95478      5.47377     14.28711        -0.000603      0.002884      0.000770
      0.82622      2.87743      6.41854         0.000654      0.002612      0.000312
      0.77742      2.43040     13.07298         0.000052     -0.006727     -0.004408
      0.82393      2.83828     20.20049         0.000356     -0.000565     -0.000255
      1.94203      7.59609      3.89592         0.000433      0.002052      0.000821
      1.97886      7.55679     10.79742        -0.009305     -0.004738     -0.001269
      1.94660      7.58702     17.72266         0.000701      0.000757      0.000677
      2.90597      0.72426      2.93489         0.000835      0.001148      0.000279
      2.96446      0.74923      9.88838        -0.001699     -0.000502      0.000548
      2.87795      0.72488     16.75147         0.000479      0.001197      0.000528
     -2.74356      6.14560      3.87361         0.002158      0.000532     -0.000346
     -2.73723      6.12991     10.77747         0.006638     -0.003845     -0.000758
     -2.75054      6.13890     17.71195         0.000041      0.000055     -0.000031
      7.46740      2.15041      2.93830         0.000269      0.001368      0.000518
      7.36744      2.22604      9.86025         0.001663     -0.000706      0.001467
      7.47866      2.18207     16.76582        -0.002150      0.001120      0.001109
      0.82771      2.76823      3.91248         0.000486      0.000680      0.000149
      0.86158      3.00612     10.65789         0.001021      0.001676     -0.001903
      0.82660      2.82846     17.69494         0.000234      0.000686     -0.000377
      3.95422      5.38437      2.94216         0.000848      0.000716      0.000315
      3.94387      5.44695      9.88417         0.000075      0.001455     -0.000721
      3.94161      5.32127     16.78282         0.000074     -0.002254      0.000367
     -0.84002      4.02058      1.68560         0.000674      0.000822      0.000420
     -0.89404      4.07682      8.60359         0.000064      0.001344      0.001904
     -0.82095      4.00322     15.45094         0.000852     -0.001103      0.000926
      5.62154      4.25895      5.13493         0.001098      0.000745     -0.000548
      5.69105      4.17968     12.04653        -0.000041     -0.000191     -0.001290
      5.62558      4.24274     18.97154         0.000269      0.000499      0.000679
      1.70995      5.52059      1.69274         0.000555      0.001318      0.000839
      1.72089      5.56290      8.60374         0.000669      0.000387     -0.001373
      1.71256      5.55148     15.52220        -0.000419      0.001581      0.001209
      3.05991      2.72440      5.15630         0.000560      0.001123      0.000193
      3.06904      2.69596     11.99287         0.000374      0.000625     -0.000927
      3.06391      2.74470     18.94868         0.000209      0.000673     -0.000210
     -0.85710      6.99216      1.68272         0.000840      0.001153      0.000348
     -0.84818      6.98406      8.63737         0.000381      0.001385     -0.000801
     -0.86829      6.99472     15.51895        -0.001234     -0.000233      0.001183
      5.65173      1.28801      5.15165         0.001110      0.002087      0.001427
      5.65621      1.25490     12.03717        -0.000703     -0.000053     -0.000962
      5.63956      1.28085     18.95647        -0.000023      0.000355      0.000596
      5.02895      1.03153      1.64348         0.000447      0.001149      0.000238
      4.98888      1.04117      8.46583        -0.001497      0.002125     -0.000556
      5.03877      1.03005     15.50196        -0.000496     -0.000124     -0.000829
     -0.24789      7.25099      5.10326         0.000934      0.001933      0.001691
     -0.15959      7.19224     12.05938        -0.003477      0.001138      0.006519
     -0.24661      7.24016     18.91389        -0.000014      0.000467     -0.000026
      6.15118      3.83429      1.63386         0.000701      0.000818     -0.000278
      6.12212      3.84167      8.44800         0.000946     -0.001132      0.000599
      6.15382      3.86797     15.45690         0.000426      0.000324     -0.001946
     -1.36566      4.41296      5.08876         0.001339      0.000492      0.000471
     -1.34893      4.52903     12.13013         0.000180     -0.002445      0.005030
     -1.36868      4.43239     18.94183         0.000293      0.000327      0.000864
      3.15272      3.40019      1.64162         0.000309      0.001107      0.000223
      3.16566      3.44907      8.54585         0.000344     -0.000700      0.000773
      3.09874      3.39432     15.41111        -0.001013      0.000758     -0.002764
      1.62436      4.85187      5.10197         0.000839      0.001436     -0.000742
      1.60469      4.75135     12.28496        -0.001589     -0.002091      0.002554
      1.61512      4.86290     18.94552         0.000012      0.000498      0.000568
      4.77751      8.26786      1.91479         0.000485      0.000783      0.000721
      4.72219      8.20049      9.13444        -0.002084     -0.006722     -0.001715
      4.76585      8.26510     15.85962        -0.000393      0.000040      0.001429
      4.78018      8.25747      5.36417         0.001144      0.000974     -0.000512
      0.06605      0.21471     11.83049        -0.005776     -0.007796     -0.007434
      4.77658      8.26467     19.16366         0.000070      0.000223     -0.000129
      1.19375      2.06688      1.66295         0.000317      0.000761      0.000270
      1.18353      2.03958      8.56428        -0.000292      0.001993     -0.001141
      1.16890      2.02045     15.51462        -0.000439     -0.000369     -0.000713
      3.57674      6.19699      5.10148         0.000676      0.001324     -0.000108
      3.55889      6.13167     12.12460        -0.001661     -0.000216     -0.000359
      3.57395      6.19076     18.96696         0.000230      0.000117      0.000066
      2.38592      8.27042      1.66324         0.000499      0.000917      0.000544
      7.09706      0.02669      8.54177        -0.002062     -0.000233      0.001220
      7.18683      0.01009     15.54621        -0.000197     -0.000360      0.000356
     -2.38635      8.26805      5.09158         0.000744      0.000871      0.000131
     -2.17683      8.24426     12.05104        -0.002944     -0.000121      0.000812
     -2.37741      8.26963     18.95983         0.000161      0.000641      0.000302
      5.96977      6.19673      1.65783         0.000418      0.000854      0.000281
     -3.43667      6.18301      8.51445         0.003677     -0.001447      0.000486
      5.94207      6.22441     15.53689        -0.000300      0.000367      0.000020
      8.35732      2.05348      5.09709         0.000482      0.000596      0.000504
      7.98342      2.26486     12.05039         0.000478     -0.002243      0.001529
      8.35378      2.07096     18.96242        -0.000034      0.000307      0.000383
      0.01564      5.51619      6.83674         0.000793      0.000377      0.000412
      0.00819      5.58093     13.85672        -0.000614     -0.000643      0.001851
      0.00286      5.52265     20.69475         0.000531      0.001009      0.000479
      4.75585      2.79067      6.78604        -0.000060      0.002989      0.000098
      4.74209      2.73412     13.78572        -0.000571     -0.000113     -0.000896
      4.77195      2.75009     20.66565        -0.000047      0.000660      0.000138
      4.78058      2.75492      3.38189         0.000911      0.000890      0.000239
      4.75773      2.74648     10.25551         0.000199      0.000031      0.000104
      4.77463      2.78411     17.25588         0.000206      0.000500     -0.000143
     -0.00312      5.51630      3.37085         0.000276      0.001543      0.000522
      0.05038      5.44748     10.30845        -0.000092      0.002203      0.001571
     -0.00297      5.49260     17.24481        -0.000243     -0.000093      0.001025
      3.67634      0.24993      1.67279         0.000541      0.001509      0.000350
      3.65648      0.23546      8.59324        -0.001398      0.000143     -0.000192
      3.68316      0.25625     15.51713        -0.001173      0.001037      0.000911
      1.10733      8.02731      5.13074         0.000977      0.001918      0.001232
      1.17650      8.00245     12.04524        -0.003271     -0.000768      0.000276
      1.10586      8.02222     18.95643         0.000058      0.001129      0.000616
      7.50255      3.05065      1.67295         0.000743      0.000798      0.000357
      7.47930      3.07875      8.56294         0.002299      0.000066      0.001587
      7.49147      3.06740     15.49818        -0.000418     -0.001031      0.000765
     -2.70712      5.21028      5.10993         0.001330      0.000960      0.000039
     -2.73774      5.25500     12.05391         0.001157     -0.001683     -0.000300
     -2.72071      5.21556     18.96330        -0.000246      0.000157      0.000696
      3.15534      4.96230      1.67876         0.000680      0.000990      0.000442
      3.16913      5.01238      8.59306         0.000631      0.001325     -0.000702
      3.14091      4.95250     15.50922         0.000394      0.000446      0.000058
      1.61484      3.28972      5.14278         0.000733      0.001435     -0.000301
      1.61069      3.21898     11.99630        -0.000288     -0.001475     -0.001081
      1.61677      3.29987     18.95085         0.000475     -0.000125     -0.000097
      4.76943      8.22900      6.34153         0.000860     -0.000184     -0.001835
      0.40011      1.04314     12.32698        -0.004291     -0.010121     -0.010723
     -4.76898      8.27219     20.14244         0.000263      0.000459      0.000280
      4.77771      8.26409      2.89304         0.000589      0.000868      0.001160
      0.10432      0.33860     10.81819        -0.005834     -0.011922     -0.009957
     -4.77495      8.27521     16.83912         0.000187      0.000611      0.001930
      4.37527      7.39044      9.57406        -0.002350     -0.009247     -0.005564
 -----------------------------------------------------------------------------------
    total drift:                                0.003518      0.002767     -0.007115


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70439410 eV

  energy  without entropy=     -941.70439410  energy(sigma->0) =     -941.70439410
 
 d Force = 0.2650257E-04[ 0.217E-04, 0.313E-04]  d Energy = 0.2682560E-04-0.323E-06
 d Force =-0.1274096E-01[-0.128E-01,-0.127E-01]  d Ewald  =-0.1274066E-01-0.302E-06


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.55839     -4.48510     -0.29873
     -4.48510    -51.63285      0.03500
     -0.29873      0.03500    -49.88275
  FORCES: max atom, RMS     0.016593    0.003426
  FORCE total and by dimension    0.039506    0.011922
  Stress total and by dimension   86.905526   51.632850
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.753E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2279
 eigenvalue spectrum of G is  0.2279


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


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

 real space projection operators:
  total allocation   :      61459.03 KBytes
  max/ min on nodes  :       5759.42       4792.79

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    6.95: real time    6.98


----------------------------------------- Iteration   36(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.5370594E-04  (-0.1065642E-02)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841740 magnetization 

 Broyden mixing:
  rms(total) = 0.20422E-02    rms(broyden)= 0.20280E-02
  rms(prec ) = 0.20814E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96087547
  -Hartree energ DENC   =    -17320.53803006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94296039
  PAW double counting   =    101778.18041012  -101774.73722327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66009010
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70444791 eV

  energy without entropy =     -941.70444791  energy(sigma->0) =     -941.70444791


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




----------------------------------------- Iteration   36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.2385951E-04  (-0.2663625E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841665 magnetization 

 Broyden mixing:
  rms(total) = 0.98094E-03    rms(broyden)= 0.97761E-03
  rms(prec ) = 0.10229E-02
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96087547
  -Hartree energ DENC   =    -17320.53787637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94294827
  PAW double counting   =    101778.03908108  -101774.59590671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66024305
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70447177 eV

  energy without entropy =     -941.70447177  energy(sigma->0) =     -941.70447177


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




----------------------------------------- Iteration   36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.68
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.10

 eigenvalue-minimisations  :  3747
 total energy-change (2. order) : 0.1832756E-05  (-0.7779498E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841669 magnetization 

 Broyden mixing:
  rms(total) = 0.62902E-03    rms(broyden)= 0.62861E-03
  rms(prec ) = 0.65754E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6668
  1.0303  2.3033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96087547
  -Hartree energ DENC   =    -17320.53739498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94292611
  PAW double counting   =    101778.01701201  -101774.57381890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66071920
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70446993 eV

  energy without entropy =     -941.70446993  energy(sigma->0) =     -941.70446993


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




----------------------------------------- Iteration   36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.60: real time    0.61
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.97

 eigenvalue-minimisations  :  3313
 total energy-change (2. order) : 0.3391324E-06  (-0.5562800E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841669 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96087547
  -Hartree energ DENC   =    -17320.53735878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94294244
  PAW double counting   =    101777.96995529  -101774.52671314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66082042
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70446959 eV

  energy without entropy =     -941.70446959  energy(sigma->0) =     -941.70446959


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




 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 -71.2508       2 -71.6409       3 -71.5777       4 -71.3779       5 -71.7977
       6 -71.2406       7 -71.2391       8 -71.6272       9 -71.6102      10 -71.4176
      11 -71.7465      12 -71.2555      13 -71.2531      14 -71.5255      15 -71.5877
      16 -71.3831      17 -72.0725      18 -71.2390      19 -71.3378      20 -71.8020
      21 -71.3050      22 -71.2377      23 -71.6533      24 -71.4479      25 -71.3512
      26 -71.7178      27 -71.3149      28 -71.2281      29 -71.7144      30 -71.4314
      31 -71.3387      32 -71.7469      33 -71.3172      34 -71.2399      35 -71.7295
      36 -71.4487      37 -71.4662      38 -71.8192      39 -71.7823      40 -71.6162
      41 -72.0383      42 -71.5172      43 -71.4722      44 -71.7564      45 -71.7428
      46 -71.6226      47 -71.9633      48 -71.5131      49 -71.4711      50 -71.8237
      51 -71.7722      52 -71.5919      53 -72.1137      54 -71.5004      55 -71.4471
      56 -71.8757      57 -71.7092      58 -71.5666      59 -72.1243      60 -71.4860
      61 -71.4420      62 -71.8309      63 -71.6979      64 -71.5632      65 -72.0460
      66 -71.4966      67 -71.4528      68 -71.7810      69 -71.7340      70 -71.5794
      71 -72.0403      72 -71.4909      73 -70.9230      74 -71.5009      75 -71.0875
      76 -71.0888      77 -73.3978      78 -70.9729      79 -44.3501      80 -44.9480
      81 -44.6945      82 -44.4528      83 -45.2548      84 -44.3768      85 -44.3189
      86 -44.7502      87 -44.5225      88 -44.4661      89 -44.9457      90 -44.3793
      91 -44.3208      92 -44.8319      93 -44.5341      94 -44.4529      95 -45.0751
      96 -44.3678      97 -44.8673      98 -44.8940      99 -44.6452     100 -44.7204
     101 -45.0309     102 -44.5667     103 -44.7144     104 -45.0858     105 -44.8096
     106 -44.6207     107 -45.0480     108 -44.7250     109 -86.2861     110 -86.6776
     111 -86.5527     112 -86.4020     113 -86.8783     114 -86.3194     115 -86.2811
     116 -86.6722     117 -86.5621     118 -86.4205     119 -86.8118     120 -86.3305
     121 -86.2894     122 -86.6424     123 -86.5611     124 -86.4189     125 -86.8957
     126 -86.3272     127 -35.8460     128 -36.6900     129 -35.6909     130 -35.6505
     131 -36.2538     132 -35.7143     133 -36.2235
 
 
 
 E-fermi :   2.2562     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2195      2.00000
      3     -36.1964      2.00000
      4     -36.1614      2.00000
      5     -36.1463      2.00000
      6     -36.0854      2.00000
      7     -36.0605      2.00000
      8     -36.0277      2.00000
      9     -35.9758      2.00000
     10     -35.9557      2.00000
     11     -35.9189      2.00000
     12     -35.8778      2.00000
     13     -35.8536      2.00000
     14     -35.8432      2.00000
     15     -35.8218      2.00000
     16     -35.8132      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6861      2.00000
     20     -35.6600      2.00000
     21     -35.6490      2.00000
     22     -35.5901      2.00000
     23     -35.5780      2.00000
     24     -35.5762      2.00000
     25     -35.5040      2.00000
     26     -35.5009      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6249      2.00000
     32     -18.5525      2.00000
     33     -18.5353      2.00000
     34     -18.4084      2.00000
     35     -18.3704      2.00000
     36     -18.2972      2.00000
     37     -18.2738      2.00000
     38     -18.2349      2.00000
     39     -18.2329      2.00000
     40     -18.1566      2.00000
     41     -18.1346      2.00000
     42     -18.0878      2.00000
     43     -18.0757      2.00000
     44     -18.0671      2.00000
     45     -18.0112      2.00000
     46     -18.0047      2.00000
     47     -17.9804      2.00000
     48     -17.8987      2.00000
     49     -17.8958      2.00000
     50     -17.6696      2.00000
     51     -17.5608      2.00000
     52     -17.5159      2.00000
     53     -17.5054      2.00000
     54     -17.4724      2.00000
     55     -17.4300      2.00000
     56     -17.4109      2.00000
     57     -17.3944      2.00000
     58     -17.3579      2.00000
     59     -17.3413      2.00000
     60     -17.3189      2.00000
     61     -17.2985      2.00000
     62     -17.2940      2.00000
     63     -17.2819      2.00000
     64     -17.2620      2.00000
     65     -17.2428      2.00000
     66     -17.2356      2.00000
     67     -17.1962      2.00000
     68     -17.1788      2.00000
     69     -17.1743      2.00000
     70     -17.1624      2.00000
     71     -17.1559      2.00000
     72     -17.1495      2.00000
     73     -17.1405      2.00000
     74     -17.1343      2.00000
     75     -17.1184      2.00000
     76     -17.1039      2.00000
     77     -17.0873      2.00000
     78     -17.0798      2.00000
     79     -17.0607      2.00000
     80     -17.0557      2.00000
     81     -17.0515      2.00000
     82     -17.0289      2.00000
     83     -17.0117      2.00000
     84     -17.0114      2.00000
     85     -17.0072      2.00000
     86     -16.9883      2.00000
     87     -16.9804      2.00000
     88     -16.9773      2.00000
     89     -16.9655      2.00000
     90     -16.9630      2.00000
     91     -16.9558      2.00000
     92     -16.9455      2.00000
     93     -16.9409      2.00000
     94     -16.9292      2.00000
     95     -16.9120      2.00000
     96     -16.9026      2.00000
     97     -16.8850      2.00000
     98     -16.8776      2.00000
     99     -16.8709      2.00000
    100     -16.8587      2.00000
    101     -16.8457      2.00000
    102     -16.8421      2.00000
    103     -16.8310      2.00000
    104     -16.8276      2.00000
    105     -16.8179      2.00000
    106     -16.8099      2.00000
    107     -16.8021      2.00000
    108     -16.7889      2.00000
    109     -16.7807      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7385      2.00000
    113     -16.7172      2.00000
    114     -16.7156      2.00000
    115     -16.7133      2.00000
    116     -16.7076      2.00000
    117     -16.6935      2.00000
    118     -16.6907      2.00000
    119     -16.6737      2.00000
    120     -16.6613      2.00000
    121     -16.6462      2.00000
    122     -16.6329      2.00000
    123     -16.6132      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5896      2.00000
    127     -16.5796      2.00000
    128     -16.5761      2.00000
    129     -16.5558      2.00000
    130     -16.5541      2.00000
    131     -16.5400      2.00000
    132     -16.5020      2.00000
    133     -16.5003      2.00000
    134     -16.4688      2.00000
    135     -16.4310      2.00000
    136     -16.4306      2.00000
    137     -16.4132      2.00000
    138     -16.3658      2.00000
    139     -16.3573      2.00000
    140     -15.7478      2.00000
    141     -15.6808      2.00000
    142     -15.6697      2.00000
    143     -15.6374      2.00000
    144     -15.5588      2.00000
    145     -15.5039      2.00000
    146     -15.4705      2.00000
    147     -15.4626      2.00000
    148     -15.4397      2.00000
    149     -15.4381      2.00000
    150     -15.4124      2.00000
    151     -15.3826      2.00000
    152     -15.3507      2.00000
    153     -15.3475      2.00000
    154     -15.3455      2.00000
    155     -15.3341      2.00000
    156     -15.3276      2.00000
    157     -15.2938      2.00000
    158     -15.2733      2.00000
    159     -15.2674      2.00000
    160     -15.2379      2.00000
    161     -15.2068      2.00000
    162     -15.1934      2.00000
    163     -15.1902      2.00000
    164     -15.1853      2.00000
    165     -15.1830      2.00000
    166     -15.1623      2.00000
    167     -15.1458      2.00000
    168     -15.1342      2.00000
    169     -15.1279      2.00000
    170     -15.1191      2.00000
    171     -15.1024      2.00000
    172     -15.0997      2.00000
    173     -15.0782      2.00000
    174     -15.0704      2.00000
    175     -15.0699      2.00000
    176     -15.0217      2.00000
    177     -15.0068      2.00000
    178     -15.0049      2.00000
    179     -14.9857      2.00000
    180     -14.9764      2.00000
    181     -14.9726      2.00000
    182     -14.9432      2.00000
    183     -14.9387      2.00000
    184     -14.9330      2.00000
    185     -14.9293      2.00000
    186     -14.9038      2.00000
    187     -14.8791      2.00000
    188     -14.8728      2.00000
    189     -14.8417      2.00000
    190     -14.8393      2.00000
    191     -14.8373      2.00000
    192     -14.7763      2.00000
    193     -14.7719      2.00000
    194     -14.7566      2.00000
    195     -14.6566      2.00000
    196     -14.6416      2.00000
    197     -14.5368      2.00000
    198     -14.4707      2.00000
    199      -6.1898      2.00000
    200      -5.4864      2.00000
    201      -5.2167      2.00000
    202      -5.1763      2.00000
    203      -5.1632      2.00000
    204      -5.1038      2.00000
    205      -5.0172      2.00000
    206      -4.9980      2.00000
    207      -4.9575      2.00000
    208      -4.9082      2.00000
    209      -4.8971      2.00000
    210      -4.8267      2.00000
    211      -4.7770      2.00000
    212      -4.7624      2.00000
    213      -4.6779      2.00000
    214      -4.6713      2.00000
    215      -4.6572      2.00000
    216      -4.6039      2.00000
    217      -4.6024      2.00000
    218      -3.3591      2.00000
    219      -3.3205      2.00000
    220      -3.2834      2.00000
    221      -3.2363      2.00000
    222      -3.1514      2.00000
    223      -3.1008      2.00000
    224      -3.0836      2.00000
    225      -3.0532      2.00000
    226      -3.0511      2.00000
    227      -2.9799      2.00000
    228      -2.9667      2.00000
    229      -2.9569      2.00000
    230      -2.9288      2.00000
    231      -2.9171      2.00000
    232      -2.8986      2.00000
    233      -2.8752      2.00000
    234      -2.8577      2.00000
    235      -2.8523      2.00000
    236      -2.8344      2.00000
    237      -2.8122      2.00000
    238      -2.7974      2.00000
    239      -2.7843      2.00000
    240      -2.7755      2.00000
    241      -2.7657      2.00000
    242      -2.7515      2.00000
    243      -2.7286      2.00000
    244      -2.7115      2.00000
    245      -2.6759      2.00000
    246      -2.6602      2.00000
    247      -2.6439      2.00000
    248      -2.6380      2.00000
    249      -2.6261      2.00000
    250      -2.6172      2.00000
    251      -2.5993      2.00000
    252      -2.5936      2.00000
    253      -2.5502      2.00000
    254      -2.5265      2.00000
    255      -2.5156      2.00000
    256      -2.5114      2.00000
    257      -2.4940      2.00000
    258      -2.4752      2.00000
    259      -2.4626      2.00000
    260      -2.4536      2.00000
    261      -2.3981      2.00000
    262      -2.3836      2.00000
    263      -2.3722      2.00000
    264      -2.3584      2.00000
    265      -2.3528      2.00000
    266      -2.3259      2.00000
    267      -2.3076      2.00000
    268      -2.2946      2.00000
    269      -2.2878      2.00000
    270      -2.2087      2.00000
    271      -2.2041      2.00000
    272      -2.1985      2.00000
    273      -2.1786      2.00000
    274      -2.1747      2.00000
    275      -2.1725      2.00000
    276      -1.9474      2.00000
    277      -1.6404      2.00000
    278      -1.3338      2.00000
    279      -1.2595      2.00000
    280      -1.2420      2.00000
    281      -1.0770      2.00000
    282      -1.0637      2.00000
    283      -1.0099      2.00000
    284      -0.9573      2.00000
    285      -0.9195      2.00000
    286      -0.9152      2.00000
    287      -0.8833      2.00000
    288      -0.8659      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7605      2.00000
    292      -0.7505      2.00000
    293      -0.7172      2.00000
    294      -0.7123      2.00000
    295      -0.6771      2.00000
    296      -0.6503      2.00000
    297      -0.6422      2.00000
    298      -0.6261      2.00000
    299      -0.6086      2.00000
    300      -0.5888      2.00000
    301      -0.5739      2.00000
    302      -0.5642      2.00000
    303      -0.5542      2.00000
    304      -0.5365      2.00000
    305      -0.5184      2.00000
    306      -0.4949      2.00000
    307      -0.4546      2.00000
    308      -0.4362      2.00000
    309      -0.4127      2.00000
    310      -0.4062      2.00000
    311      -0.4016      2.00000
    312      -0.3898      2.00000
    313      -0.3856      2.00000
    314      -0.3763      2.00000
    315      -0.3705      2.00000
    316      -0.3511      2.00000
    317      -0.3205      2.00000
    318      -0.3102      2.00000
    319      -0.2946      2.00000
    320      -0.2838      2.00000
    321      -0.2682      2.00000
    322      -0.2595      2.00000
    323      -0.2312      2.00000
    324      -0.2268      2.00000
    325      -0.1931      2.00000
    326      -0.1846      2.00000
    327      -0.1360      2.00000
    328      -0.1294      2.00000
    329      -0.1202      2.00000
    330      -0.1131      2.00000
    331      -0.1022      2.00000
    332      -0.0966      2.00000
    333      -0.0757      2.00000
    334      -0.0634      2.00000
    335      -0.0359      2.00000
    336      -0.0069      2.00000
    337       0.0009      2.00000
    338       0.0213      2.00000
    339       0.0595      2.00000
    340       0.0712      2.00000
    341       0.0911      2.00000
    342       0.1462      2.00000
    343       0.1547      2.00000
    344       0.1623      2.00000
    345       0.1743      2.00000
    346       0.2077      2.00000
    347       0.2205      2.00000
    348       0.2274      2.00000
    349       0.2612      2.00000
    350       0.2660      2.00000
    351       0.2712      2.00000
    352       0.2734      2.00000
    353       0.2827      2.00000
    354       0.3081      2.00000
    355       0.3605      2.00000
    356       0.3667      2.00000
    357       0.3738      2.00000
    358       0.3898      2.00000
    359       0.3997      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4443      2.00000
    363       0.5065      2.00000
    364       0.5101      2.00000
    365       0.5558      2.00000
    366       0.6335      2.00000
    367       0.6363      2.00000
    368       0.7345      2.00000
    369       0.7666      2.00000
    370       0.7897      2.00000
    371       0.8847      2.00000
    372       0.9078      2.00000
    373       0.9267      2.00000
    374       0.9809      2.00000
    375       0.9977      2.00000
    376       1.0058      2.00000
    377       1.0260      2.00000
    378       1.0330      2.00000
    379       1.0628      2.00000
    380       1.0634      2.00000
    381       1.0899      2.00000
    382       1.1086      2.00000
    383       1.1326      2.00000
    384       1.1545      2.00000
    385       1.1656      2.00000
    386       1.1726      2.00000
    387       1.1886      2.00000
    388       1.1972      2.00000
    389       1.2066      2.00000
    390       1.2292      2.00000
    391       1.2493      2.00000
    392       1.2777      2.00000
    393       1.2817      2.00000
    394       1.3008      2.00000
    395       1.3063      2.00000
    396       1.3091      2.00000
    397       1.3310      2.00000
    398       1.3598      2.00000
    399       1.3971      2.00000
    400       1.4119      2.00000
    401       1.4253      2.00000
    402       1.4381      2.00000
    403       1.4473      2.00000
    404       1.4674      2.00000
    405       1.4700      2.00000
    406       1.4756      2.00000
    407       1.4967      2.00000
    408       1.5107      2.00000
    409       1.5199      2.00000
    410       1.5575      2.00000
    411       1.5651      2.00000
    412       1.5743      2.00000
    413       1.6015      2.00000
    414       1.6108      2.00000
    415       1.6206      2.00000
    416       1.6386      2.00000
    417       1.6583      2.00000
    418       1.6861      2.00000
    419       1.7053      2.00000
    420       1.7228      2.00000
    421       1.7263      2.00000
    422       1.7563      2.00000
    423       1.7622      2.00000
    424       1.8231      2.00000
    425       1.8296      2.00000
    426       1.8433      2.00000
    427       1.8981      2.00000
    428       1.8992      2.00000
    429       1.9250      2.00000
    430       1.9747      2.00000
    431       1.9810      2.00000
    432       1.9943      2.00000
    433       7.0306      0.00000
    434       7.6764      0.00000
    435       7.7365      0.00000
    436       8.1221      0.00000
    437       8.1597      0.00000
    438       8.2573      0.00000
    439       8.3524      0.00000
    440       8.4157      0.00000
    441       8.4308      0.00000
    442       8.4876      0.00000
    443       8.5136      0.00000
    444       8.5514      0.00000
    445       8.5683      0.00000
    446       8.5923      0.00000
    447       8.6109      0.00000
    448       8.6432      0.00000
    449       8.7008      0.00000
    450       8.7081      0.00000
    451       8.7349      0.00000
    452       8.7501      0.00000
    453       8.7717      0.00000
    454       8.8051      0.00000
    455       8.8397      0.00000
    456       8.8546      0.00000
    457       8.8816      0.00000
    458       8.8910      0.00000
    459       8.9212      0.00000
    460       8.9288      0.00000
    461       8.9330      0.00000
    462       8.9381      0.00000
    463       8.9637      0.00000
    464       8.9711      0.00000
    465       8.9878      0.00000
    466       8.9965      0.00000
    467       9.0314      0.00000
    468       9.0480      0.00000
    469       9.0731      0.00000
    470       9.1041      0.00000
    471       9.1334      0.00000
    472       9.1786      0.00000
    473       9.1909      0.00000
    474       9.2103      0.00000
    475       9.2153      0.00000
    476       9.2274      0.00000
    477       9.2322      0.00000
    478       9.2609      0.00000
    479       9.2716      0.00000
    480       9.2903      0.00000
    481       9.2972      0.00000
    482       9.3036      0.00000
    483       9.3130      0.00000
    484       9.3266      0.00000
    485       9.3555      0.00000
    486       9.3812      0.00000
    487       9.3887      0.00000
    488       9.4179      0.00000
    489       9.4307      0.00000
    490       9.4423      0.00000
    491       9.4625      0.00000
    492       9.4669      0.00000
    493       9.4789      0.00000
    494       9.4820      0.00000
    495       9.5046      0.00000
    496       9.5160      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5613      0.00000
    500       9.5847      0.00000
    501       9.6119      0.00000
    502       9.6162      0.00000
    503       9.6248      0.00000
    504       9.6380      0.00000
    505       9.6527      0.00000
    506       9.6623      0.00000
    507       9.6766      0.00000
    508       9.6783      0.00000
    509       9.6887      0.00000
    510       9.7168      0.00000
    511       9.7210      0.00000
    512       9.7321      0.00000
    513       9.7601      0.00000
    514       9.7628      0.00000
    515       9.7792      0.00000
    516       9.7964      0.00000
    517       9.8032      0.00000
    518       9.8073      0.00000
    519       9.8280      0.00000
    520       9.8439      0.00000
    521       9.8486      0.00000
    522       9.8667      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2195      2.00000
      3     -36.1964      2.00000
      4     -36.1614      2.00000
      5     -36.1463      2.00000
      6     -36.0854      2.00000
      7     -36.0605      2.00000
      8     -36.0277      2.00000
      9     -35.9758      2.00000
     10     -35.9557      2.00000
     11     -35.9189      2.00000
     12     -35.8778      2.00000
     13     -35.8536      2.00000
     14     -35.8432      2.00000
     15     -35.8218      2.00000
     16     -35.8132      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6861      2.00000
     20     -35.6600      2.00000
     21     -35.6490      2.00000
     22     -35.5901      2.00000
     23     -35.5780      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5009      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6546      2.00000
     32     -18.5732      2.00000
     33     -18.4968      2.00000
     34     -18.4366      2.00000
     35     -18.3560      2.00000
     36     -18.3235      2.00000
     37     -18.2688      2.00000
     38     -18.2407      2.00000
     39     -18.2002      2.00000
     40     -18.1614      2.00000
     41     -18.1042      2.00000
     42     -18.0825      2.00000
     43     -18.0667      2.00000
     44     -18.0514      2.00000
     45     -18.0287      2.00000
     46     -18.0072      2.00000
     47     -17.9754      2.00000
     48     -17.9200      2.00000
     49     -17.8665      2.00000
     50     -17.6247      2.00000
     51     -17.5949      2.00000
     52     -17.5040      2.00000
     53     -17.4855      2.00000
     54     -17.4649      2.00000
     55     -17.4481      2.00000
     56     -17.4289      2.00000
     57     -17.3841      2.00000
     58     -17.3615      2.00000
     59     -17.3305      2.00000
     60     -17.3177      2.00000
     61     -17.3098      2.00000
     62     -17.2781      2.00000
     63     -17.2697      2.00000
     64     -17.2552      2.00000
     65     -17.2356      2.00000
     66     -17.2256      2.00000
     67     -17.2103      2.00000
     68     -17.2047      2.00000
     69     -17.1793      2.00000
     70     -17.1637      2.00000
     71     -17.1576      2.00000
     72     -17.1506      2.00000
     73     -17.1422      2.00000
     74     -17.1335      2.00000
     75     -17.1200      2.00000
     76     -17.1152      2.00000
     77     -17.1066      2.00000
     78     -17.0794      2.00000
     79     -17.0679      2.00000
     80     -17.0591      2.00000
     81     -17.0558      2.00000
     82     -17.0331      2.00000
     83     -17.0295      2.00000
     84     -17.0167      2.00000
     85     -17.0038      2.00000
     86     -16.9901      2.00000
     87     -16.9843      2.00000
     88     -16.9801      2.00000
     89     -16.9711      2.00000
     90     -16.9628      2.00000
     91     -16.9520      2.00000
     92     -16.9431      2.00000
     93     -16.9369      2.00000
     94     -16.9291      2.00000
     95     -16.9184      2.00000
     96     -16.9021      2.00000
     97     -16.8909      2.00000
     98     -16.8810      2.00000
     99     -16.8598      2.00000
    100     -16.8474      2.00000
    101     -16.8440      2.00000
    102     -16.8385      2.00000
    103     -16.8372      2.00000
    104     -16.8243      2.00000
    105     -16.8205      2.00000
    106     -16.8102      2.00000
    107     -16.8010      2.00000
    108     -16.7745      2.00000
    109     -16.7695      2.00000
    110     -16.7660      2.00000
    111     -16.7515      2.00000
    112     -16.7421      2.00000
    113     -16.7339      2.00000
    114     -16.7255      2.00000
    115     -16.7185      2.00000
    116     -16.7149      2.00000
    117     -16.7055      2.00000
    118     -16.6829      2.00000
    119     -16.6664      2.00000
    120     -16.6557      2.00000
    121     -16.6311      2.00000
    122     -16.6285      2.00000
    123     -16.6110      2.00000
    124     -16.6065      2.00000
    125     -16.6016      2.00000
    126     -16.5880      2.00000
    127     -16.5852      2.00000
    128     -16.5735      2.00000
    129     -16.5598      2.00000
    130     -16.5511      2.00000
    131     -16.5387      2.00000
    132     -16.5148      2.00000
    133     -16.4877      2.00000
    134     -16.4747      2.00000
    135     -16.4448      2.00000
    136     -16.4161      2.00000
    137     -16.3974      2.00000
    138     -16.3788      2.00000
    139     -16.3605      2.00000
    140     -15.7444      2.00000
    141     -15.6900      2.00000
    142     -15.6730      2.00000
    143     -15.5996      2.00000
    144     -15.5510      2.00000
    145     -15.5134      2.00000
    146     -15.4944      2.00000
    147     -15.4764      2.00000
    148     -15.4367      2.00000
    149     -15.4172      2.00000
    150     -15.4092      2.00000
    151     -15.3907      2.00000
    152     -15.3779      2.00000
    153     -15.3562      2.00000
    154     -15.3381      2.00000
    155     -15.3245      2.00000
    156     -15.3131      2.00000
    157     -15.2877      2.00000
    158     -15.2745      2.00000
    159     -15.2606      2.00000
    160     -15.2369      2.00000
    161     -15.2206      2.00000
    162     -15.2156      2.00000
    163     -15.2006      2.00000
    164     -15.1892      2.00000
    165     -15.1796      2.00000
    166     -15.1560      2.00000
    167     -15.1517      2.00000
    168     -15.1448      2.00000
    169     -15.1284      2.00000
    170     -15.1210      2.00000
    171     -15.0974      2.00000
    172     -15.0815      2.00000
    173     -15.0709      2.00000
    174     -15.0641      2.00000
    175     -15.0598      2.00000
    176     -15.0517      2.00000
    177     -15.0260      2.00000
    178     -15.0138      2.00000
    179     -15.0074      2.00000
    180     -14.9803      2.00000
    181     -14.9651      2.00000
    182     -14.9565      2.00000
    183     -14.9409      2.00000
    184     -14.9274      2.00000
    185     -14.9010      2.00000
    186     -14.8981      2.00000
    187     -14.8775      2.00000
    188     -14.8656      2.00000
    189     -14.8431      2.00000
    190     -14.8387      2.00000
    191     -14.8048      2.00000
    192     -14.7854      2.00000
    193     -14.7691      2.00000
    194     -14.7476      2.00000
    195     -14.6420      2.00000
    196     -14.6316      2.00000
    197     -14.5256      2.00000
    198     -14.4751      2.00000
    199      -6.2003      2.00000
    200      -5.3759      2.00000
    201      -5.2772      2.00000
    202      -5.1909      2.00000
    203      -5.1269      2.00000
    204      -5.0486      2.00000
    205      -5.0295      2.00000
    206      -4.9995      2.00000
    207      -4.9502      2.00000
    208      -4.9147      2.00000
    209      -4.9071      2.00000
    210      -4.8248      2.00000
    211      -4.8025      2.00000
    212      -4.7802      2.00000
    213      -4.7150      2.00000
    214      -4.6853      2.00000
    215      -4.6670      2.00000
    216      -4.6148      2.00000
    217      -4.5474      2.00000
    218      -3.5732      2.00000
    219      -3.4372      2.00000
    220      -3.3345      2.00000
    221      -3.2508      2.00000
    222      -3.1604      2.00000
    223      -3.1492      2.00000
    224      -3.1208      2.00000
    225      -3.1049      2.00000
    226      -3.0730      2.00000
    227      -3.0298      2.00000
    228      -3.0027      2.00000
    229      -2.9778      2.00000
    230      -2.9753      2.00000
    231      -2.9499      2.00000
    232      -2.9215      2.00000
    233      -2.9075      2.00000
    234      -2.8720      2.00000
    235      -2.8445      2.00000
    236      -2.8271      2.00000
    237      -2.8134      2.00000
    238      -2.7986      2.00000
    239      -2.7668      2.00000
    240      -2.7604      2.00000
    241      -2.7509      2.00000
    242      -2.7409      2.00000
    243      -2.7177      2.00000
    244      -2.7044      2.00000
    245      -2.6830      2.00000
    246      -2.6694      2.00000
    247      -2.6478      2.00000
    248      -2.6219      2.00000
    249      -2.6100      2.00000
    250      -2.6028      2.00000
    251      -2.5845      2.00000
    252      -2.5599      2.00000
    253      -2.5433      2.00000
    254      -2.5314      2.00000
    255      -2.5193      2.00000
    256      -2.5151      2.00000
    257      -2.4950      2.00000
    258      -2.4497      2.00000
    259      -2.4315      2.00000
    260      -2.4009      2.00000
    261      -2.3888      2.00000
    262      -2.3831      2.00000
    263      -2.3663      2.00000
    264      -2.3319      2.00000
    265      -2.3116      2.00000
    266      -2.2880      2.00000
    267      -2.2647      2.00000
    268      -2.2430      2.00000
    269      -2.2280      2.00000
    270      -2.2216      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1260      2.00000
    274      -2.0991      2.00000
    275      -2.0663      2.00000
    276      -1.9475      2.00000
    277      -1.6343      2.00000
    278      -1.3117      2.00000
    279      -1.1958      2.00000
    280      -1.0784      2.00000
    281      -1.0684      2.00000
    282      -1.0144      2.00000
    283      -0.9716      2.00000
    284      -0.9457      2.00000
    285      -0.9170      2.00000
    286      -0.8673      2.00000
    287      -0.8256      2.00000
    288      -0.8105      2.00000
    289      -0.8085      2.00000
    290      -0.7737      2.00000
    291      -0.7690      2.00000
    292      -0.7421      2.00000
    293      -0.7168      2.00000
    294      -0.7115      2.00000
    295      -0.6754      2.00000
    296      -0.6642      2.00000
    297      -0.6581      2.00000
    298      -0.6315      2.00000
    299      -0.6153      2.00000
    300      -0.6027      2.00000
    301      -0.5898      2.00000
    302      -0.5739      2.00000
    303      -0.5536      2.00000
    304      -0.5284      2.00000
    305      -0.5127      2.00000
    306      -0.4888      2.00000
    307      -0.4830      2.00000
    308      -0.4538      2.00000
    309      -0.4456      2.00000
    310      -0.4233      2.00000
    311      -0.3954      2.00000
    312      -0.3945      2.00000
    313      -0.3686      2.00000
    314      -0.3657      2.00000
    315      -0.3552      2.00000
    316      -0.3288      2.00000
    317      -0.3206      2.00000
    318      -0.3144      2.00000
    319      -0.3047      2.00000
    320      -0.2951      2.00000
    321      -0.2627      2.00000
    322      -0.2436      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2178      2.00000
    326      -0.2052      2.00000
    327      -0.1795      2.00000
    328      -0.1589      2.00000
    329      -0.1523      2.00000
    330      -0.1333      2.00000
    331      -0.1267      2.00000
    332      -0.1070      2.00000
    333      -0.0750      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0031      2.00000
    338       0.0111      2.00000
    339       0.0332      2.00000
    340       0.0415      2.00000
    341       0.0531      2.00000
    342       0.0803      2.00000
    343       0.0924      2.00000
    344       0.1123      2.00000
    345       0.1516      2.00000
    346       0.1569      2.00000
    347       0.1955      2.00000
    348       0.2056      2.00000
    349       0.2173      2.00000
    350       0.2310      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2918      2.00000
    354       0.3219      2.00000
    355       0.3274      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4134      2.00000
    359       0.4463      2.00000
    360       0.4608      2.00000
    361       0.4760      2.00000
    362       0.5141      2.00000
    363       0.5352      2.00000
    364       0.5710      2.00000
    365       0.6213      2.00000
    366       0.6712      2.00000
    367       0.6902      2.00000
    368       0.7059      2.00000
    369       0.7121      2.00000
    370       0.7403      2.00000
    371       0.8229      2.00000
    372       0.8966      2.00000
    373       0.9175      2.00000
    374       0.9533      2.00000
    375       0.9809      2.00000
    376       0.9852      2.00000
    377       1.0444      2.00000
    378       1.0657      2.00000
    379       1.0671      2.00000
    380       1.0872      2.00000
    381       1.1112      2.00000
    382       1.1211      2.00000
    383       1.1333      2.00000
    384       1.1681      2.00000
    385       1.1952      2.00000
    386       1.2108      2.00000
    387       1.2174      2.00000
    388       1.2363      2.00000
    389       1.2474      2.00000
    390       1.2622      2.00000
    391       1.2701      2.00000
    392       1.2813      2.00000
    393       1.2951      2.00000
    394       1.3165      2.00000
    395       1.3204      2.00000
    396       1.3271      2.00000
    397       1.3477      2.00000
    398       1.3681      2.00000
    399       1.3921      2.00000
    400       1.4021      2.00000
    401       1.4071      2.00000
    402       1.4229      2.00000
    403       1.4408      2.00000
    404       1.4517      2.00000
    405       1.4593      2.00000
    406       1.4595      2.00000
    407       1.4841      2.00000
    408       1.4985      2.00000
    409       1.5068      2.00000
    410       1.5146      2.00000
    411       1.5557      2.00000
    412       1.5595      2.00000
    413       1.5818      2.00000
    414       1.5849      2.00000
    415       1.5999      2.00000
    416       1.6145      2.00000
    417       1.6238      2.00000
    418       1.6445      2.00000
    419       1.6766      2.00000
    420       1.7071      2.00000
    421       1.7219      2.00000
    422       1.7418      2.00000
    423       1.7466      2.00000
    424       1.7598      2.00000
    425       1.7671      2.00000
    426       1.7978      2.00000
    427       1.8282      2.00000
    428       1.8819      2.00000
    429       1.9217      2.00000
    430       1.9326      2.00000
    431       1.9938      2.00000
    432       2.0284      2.00000
    433       7.6123      0.00000
    434       7.9577      0.00000
    435       8.0494      0.00000
    436       8.1075      0.00000
    437       8.1917      0.00000
    438       8.2181      0.00000
    439       8.2925      0.00000
    440       8.3913      0.00000
    441       8.4105      0.00000
    442       8.4513      0.00000
    443       8.4768      0.00000
    444       8.5128      0.00000
    445       8.5441      0.00000
    446       8.5986      0.00000
    447       8.6070      0.00000
    448       8.6458      0.00000
    449       8.6527      0.00000
    450       8.6724      0.00000
    451       8.7014      0.00000
    452       8.7512      0.00000
    453       8.7705      0.00000
    454       8.8011      0.00000
    455       8.8064      0.00000
    456       8.8203      0.00000
    457       8.8477      0.00000
    458       8.8656      0.00000
    459       8.8876      0.00000
    460       8.9161      0.00000
    461       8.9211      0.00000
    462       8.9686      0.00000
    463       8.9874      0.00000
    464       9.0001      0.00000
    465       9.0178      0.00000
    466       9.0540      0.00000
    467       9.0788      0.00000
    468       9.0879      0.00000
    469       9.1093      0.00000
    470       9.1220      0.00000
    471       9.1494      0.00000
    472       9.1517      0.00000
    473       9.1606      0.00000
    474       9.1722      0.00000
    475       9.2026      0.00000
    476       9.2123      0.00000
    477       9.2422      0.00000
    478       9.2525      0.00000
    479       9.2619      0.00000
    480       9.2794      0.00000
    481       9.2890      0.00000
    482       9.2910      0.00000
    483       9.3060      0.00000
    484       9.3277      0.00000
    485       9.3451      0.00000
    486       9.3587      0.00000
    487       9.3632      0.00000
    488       9.3814      0.00000
    489       9.3914      0.00000
    490       9.4086      0.00000
    491       9.4301      0.00000
    492       9.4383      0.00000
    493       9.4472      0.00000
    494       9.4656      0.00000
    495       9.4978      0.00000
    496       9.5020      0.00000
    497       9.5196      0.00000
    498       9.5379      0.00000
    499       9.5425      0.00000
    500       9.5665      0.00000
    501       9.5759      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5969      0.00000
    505       9.6167      0.00000
    506       9.6316      0.00000
    507       9.6474      0.00000
    508       9.6593      0.00000
    509       9.6703      0.00000
    510       9.6768      0.00000
    511       9.6913      0.00000
    512       9.7030      0.00000
    513       9.7108      0.00000
    514       9.7360      0.00000
    515       9.7505      0.00000
    516       9.7600      0.00000
    517       9.7923      0.00000
    518       9.8093      0.00000
    519       9.8196      0.00000
    520       9.8319      0.00000
    521       9.8509      0.00000
    522       9.8690      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2195      2.00000
      3     -36.1964      2.00000
      4     -36.1614      2.00000
      5     -36.1463      2.00000
      6     -36.0854      2.00000
      7     -36.0605      2.00000
      8     -36.0277      2.00000
      9     -35.9758      2.00000
     10     -35.9557      2.00000
     11     -35.9189      2.00000
     12     -35.8778      2.00000
     13     -35.8536      2.00000
     14     -35.8432      2.00000
     15     -35.8218      2.00000
     16     -35.8132      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6861      2.00000
     20     -35.6600      2.00000
     21     -35.6490      2.00000
     22     -35.5901      2.00000
     23     -35.5780      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5009      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6531      2.00000
     32     -18.5401      2.00000
     33     -18.5319      2.00000
     34     -18.4251      2.00000
     35     -18.3790      2.00000
     36     -18.3194      2.00000
     37     -18.2567      2.00000
     38     -18.2508      2.00000
     39     -18.1977      2.00000
     40     -18.1670      2.00000
     41     -18.0978      2.00000
     42     -18.0841      2.00000
     43     -18.0660      2.00000
     44     -18.0555      2.00000
     45     -18.0288      2.00000
     46     -18.0032      2.00000
     47     -17.9762      2.00000
     48     -17.9274      2.00000
     49     -17.8653      2.00000
     50     -17.6054      2.00000
     51     -17.5747      2.00000
     52     -17.5172      2.00000
     53     -17.4986      2.00000
     54     -17.4443      2.00000
     55     -17.4235      2.00000
     56     -17.4133      2.00000
     57     -17.4076      2.00000
     58     -17.3615      2.00000
     59     -17.3564      2.00000
     60     -17.3272      2.00000
     61     -17.3173      2.00000
     62     -17.2945      2.00000
     63     -17.2638      2.00000
     64     -17.2528      2.00000
     65     -17.2365      2.00000
     66     -17.2210      2.00000
     67     -17.2130      2.00000
     68     -17.2063      2.00000
     69     -17.1981      2.00000
     70     -17.1629      2.00000
     71     -17.1511      2.00000
     72     -17.1424      2.00000
     73     -17.1353      2.00000
     74     -17.1215      2.00000
     75     -17.1191      2.00000
     76     -17.1096      2.00000
     77     -17.0956      2.00000
     78     -17.0897      2.00000
     79     -17.0759      2.00000
     80     -17.0672      2.00000
     81     -17.0444      2.00000
     82     -17.0390      2.00000
     83     -17.0310      2.00000
     84     -17.0186      2.00000
     85     -17.0054      2.00000
     86     -17.0001      2.00000
     87     -16.9914      2.00000
     88     -16.9802      2.00000
     89     -16.9679      2.00000
     90     -16.9640      2.00000
     91     -16.9483      2.00000
     92     -16.9462      2.00000
     93     -16.9336      2.00000
     94     -16.9255      2.00000
     95     -16.9132      2.00000
     96     -16.8956      2.00000
     97     -16.8912      2.00000
     98     -16.8849      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8435      2.00000
    102     -16.8417      2.00000
    103     -16.8365      2.00000
    104     -16.8268      2.00000
    105     -16.8161      2.00000
    106     -16.8108      2.00000
    107     -16.7970      2.00000
    108     -16.7730      2.00000
    109     -16.7665      2.00000
    110     -16.7534      2.00000
    111     -16.7486      2.00000
    112     -16.7429      2.00000
    113     -16.7328      2.00000
    114     -16.7210      2.00000
    115     -16.7148      2.00000
    116     -16.7096      2.00000
    117     -16.7036      2.00000
    118     -16.6937      2.00000
    119     -16.6765      2.00000
    120     -16.6524      2.00000
    121     -16.6391      2.00000
    122     -16.6276      2.00000
    123     -16.6161      2.00000
    124     -16.6052      2.00000
    125     -16.5958      2.00000
    126     -16.5917      2.00000
    127     -16.5851      2.00000
    128     -16.5680      2.00000
    129     -16.5551      2.00000
    130     -16.5529      2.00000
    131     -16.5366      2.00000
    132     -16.5139      2.00000
    133     -16.4931      2.00000
    134     -16.4706      2.00000
    135     -16.4431      2.00000
    136     -16.4104      2.00000
    137     -16.3995      2.00000
    138     -16.3851      2.00000
    139     -16.3557      2.00000
    140     -15.7271      2.00000
    141     -15.6800      2.00000
    142     -15.6664      2.00000
    143     -15.6112      2.00000
    144     -15.5543      2.00000
    145     -15.5067      2.00000
    146     -15.4917      2.00000
    147     -15.4885      2.00000
    148     -15.4482      2.00000
    149     -15.4326      2.00000
    150     -15.4270      2.00000
    151     -15.3861      2.00000
    152     -15.3611      2.00000
    153     -15.3585      2.00000
    154     -15.3438      2.00000
    155     -15.3344      2.00000
    156     -15.3140      2.00000
    157     -15.2843      2.00000
    158     -15.2774      2.00000
    159     -15.2625      2.00000
    160     -15.2290      2.00000
    161     -15.2145      2.00000
    162     -15.2123      2.00000
    163     -15.1938      2.00000
    164     -15.1874      2.00000
    165     -15.1841      2.00000
    166     -15.1613      2.00000
    167     -15.1534      2.00000
    168     -15.1436      2.00000
    169     -15.1228      2.00000
    170     -15.1163      2.00000
    171     -15.1068      2.00000
    172     -15.0848      2.00000
    173     -15.0665      2.00000
    174     -15.0633      2.00000
    175     -15.0572      2.00000
    176     -15.0558      2.00000
    177     -15.0167      2.00000
    178     -15.0151      2.00000
    179     -15.0071      2.00000
    180     -14.9770      2.00000
    181     -14.9667      2.00000
    182     -14.9535      2.00000
    183     -14.9435      2.00000
    184     -14.9219      2.00000
    185     -14.9033      2.00000
    186     -14.9022      2.00000
    187     -14.8802      2.00000
    188     -14.8612      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8033      2.00000
    192     -14.7820      2.00000
    193     -14.7726      2.00000
    194     -14.7456      2.00000
    195     -14.6423      2.00000
    196     -14.6321      2.00000
    197     -14.5258      2.00000
    198     -14.4751      2.00000
    199      -6.1977      2.00000
    200      -5.3659      2.00000
    201      -5.2763      2.00000
    202      -5.2112      2.00000
    203      -5.1309      2.00000
    204      -5.0458      2.00000
    205      -5.0198      2.00000
    206      -4.9975      2.00000
    207      -4.9457      2.00000
    208      -4.9197      2.00000
    209      -4.9100      2.00000
    210      -4.8184      2.00000
    211      -4.8025      2.00000
    212      -4.7802      2.00000
    213      -4.7088      2.00000
    214      -4.6877      2.00000
    215      -4.6690      2.00000
    216      -4.6177      2.00000
    217      -4.5489      2.00000
    218      -3.5583      2.00000
    219      -3.4034      2.00000
    220      -3.2912      2.00000
    221      -3.2581      2.00000
    222      -3.1878      2.00000
    223      -3.1514      2.00000
    224      -3.1348      2.00000
    225      -3.1119      2.00000
    226      -3.0728      2.00000
    227      -3.0371      2.00000
    228      -3.0105      2.00000
    229      -2.9776      2.00000
    230      -2.9681      2.00000
    231      -2.9650      2.00000
    232      -2.9557      2.00000
    233      -2.9176      2.00000
    234      -2.8854      2.00000
    235      -2.8780      2.00000
    236      -2.8317      2.00000
    237      -2.8071      2.00000
    238      -2.7940      2.00000
    239      -2.7684      2.00000
    240      -2.7581      2.00000
    241      -2.7412      2.00000
    242      -2.7228      2.00000
    243      -2.7151      2.00000
    244      -2.7052      2.00000
    245      -2.6885      2.00000
    246      -2.6834      2.00000
    247      -2.6613      2.00000
    248      -2.6401      2.00000
    249      -2.6281      2.00000
    250      -2.5988      2.00000
    251      -2.5826      2.00000
    252      -2.5517      2.00000
    253      -2.5377      2.00000
    254      -2.5306      2.00000
    255      -2.5069      2.00000
    256      -2.4966      2.00000
    257      -2.4857      2.00000
    258      -2.4521      2.00000
    259      -2.4192      2.00000
    260      -2.4019      2.00000
    261      -2.3879      2.00000
    262      -2.3697      2.00000
    263      -2.3666      2.00000
    264      -2.3337      2.00000
    265      -2.2950      2.00000
    266      -2.2840      2.00000
    267      -2.2786      2.00000
    268      -2.2359      2.00000
    269      -2.2262      2.00000
    270      -2.2169      2.00000
    271      -2.1742      2.00000
    272      -2.1461      2.00000
    273      -2.1236      2.00000
    274      -2.1014      2.00000
    275      -2.0666      2.00000
    276      -1.9478      2.00000
    277      -1.6343      2.00000
    278      -1.2417      2.00000
    279      -1.1897      2.00000
    280      -1.1070      2.00000
    281      -1.0832      2.00000
    282      -1.0217      2.00000
    283      -0.9638      2.00000
    284      -0.9455      2.00000
    285      -0.9240      2.00000
    286      -0.8665      2.00000
    287      -0.8472      2.00000
    288      -0.8158      2.00000
    289      -0.8099      2.00000
    290      -0.7870      2.00000
    291      -0.7651      2.00000
    292      -0.7356      2.00000
    293      -0.7220      2.00000
    294      -0.7088      2.00000
    295      -0.6932      2.00000
    296      -0.6815      2.00000
    297      -0.6449      2.00000
    298      -0.6203      2.00000
    299      -0.6183      2.00000
    300      -0.6043      2.00000
    301      -0.5764      2.00000
    302      -0.5667      2.00000
    303      -0.5556      2.00000
    304      -0.5293      2.00000
    305      -0.5251      2.00000
    306      -0.4883      2.00000
    307      -0.4697      2.00000
    308      -0.4648      2.00000
    309      -0.4573      2.00000
    310      -0.4300      2.00000
    311      -0.4102      2.00000
    312      -0.4022      2.00000
    313      -0.3675      2.00000
    314      -0.3634      2.00000
    315      -0.3505      2.00000
    316      -0.3336      2.00000
    317      -0.3224      2.00000
    318      -0.3143      2.00000
    319      -0.2975      2.00000
    320      -0.2786      2.00000
    321      -0.2755      2.00000
    322      -0.2440      2.00000
    323      -0.2408      2.00000
    324      -0.2380      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1555      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1313      2.00000
    332      -0.1167      2.00000
    333      -0.0730      2.00000
    334      -0.0594      2.00000
    335      -0.0357      2.00000
    336      -0.0209      2.00000
    337      -0.0040      2.00000
    338       0.0008      2.00000
    339       0.0270      2.00000
    340       0.0416      2.00000
    341       0.0612      2.00000
    342       0.0757      2.00000
    343       0.0879      2.00000
    344       0.1275      2.00000
    345       0.1576      2.00000
    346       0.1753      2.00000
    347       0.1777      2.00000
    348       0.2063      2.00000
    349       0.2231      2.00000
    350       0.2383      2.00000
    351       0.2541      2.00000
    352       0.2725      2.00000
    353       0.3021      2.00000
    354       0.3207      2.00000
    355       0.3304      2.00000
    356       0.3659      2.00000
    357       0.3918      2.00000
    358       0.4159      2.00000
    359       0.4392      2.00000
    360       0.4622      2.00000
    361       0.4832      2.00000
    362       0.5078      2.00000
    363       0.5321      2.00000
    364       0.5669      2.00000
    365       0.6240      2.00000
    366       0.6748      2.00000
    367       0.6853      2.00000
    368       0.7059      2.00000
    369       0.7085      2.00000
    370       0.7699      2.00000
    371       0.8247      2.00000
    372       0.8756      2.00000
    373       0.9251      2.00000
    374       0.9635      2.00000
    375       0.9906      2.00000
    376       1.0115      2.00000
    377       1.0421      2.00000
    378       1.0580      2.00000
    379       1.0784      2.00000
    380       1.0863      2.00000
    381       1.1159      2.00000
    382       1.1199      2.00000
    383       1.1370      2.00000
    384       1.1627      2.00000
    385       1.1866      2.00000
    386       1.1975      2.00000
    387       1.2150      2.00000
    388       1.2344      2.00000
    389       1.2567      2.00000
    390       1.2627      2.00000
    391       1.2739      2.00000
    392       1.2849      2.00000
    393       1.2916      2.00000
    394       1.3149      2.00000
    395       1.3275      2.00000
    396       1.3384      2.00000
    397       1.3573      2.00000
    398       1.3729      2.00000
    399       1.3970      2.00000
    400       1.4000      2.00000
    401       1.4084      2.00000
    402       1.4195      2.00000
    403       1.4309      2.00000
    404       1.4426      2.00000
    405       1.4626      2.00000
    406       1.4731      2.00000
    407       1.4775      2.00000
    408       1.4862      2.00000
    409       1.4955      2.00000
    410       1.5034      2.00000
    411       1.5443      2.00000
    412       1.5549      2.00000
    413       1.5726      2.00000
    414       1.5841      2.00000
    415       1.5982      2.00000
    416       1.6162      2.00000
    417       1.6270      2.00000
    418       1.6692      2.00000
    419       1.6777      2.00000
    420       1.7122      2.00000
    421       1.7273      2.00000
    422       1.7319      2.00000
    423       1.7438      2.00000
    424       1.7572      2.00000
    425       1.7730      2.00000
    426       1.7990      2.00000
    427       1.8282      2.00000
    428       1.8835      2.00000
    429       1.9162      2.00000
    430       1.9350      2.00000
    431       1.9961      2.00000
    432       2.0289      2.00000
    433       7.6365      0.00000
    434       7.9542      0.00000
    435       8.0702      0.00000
    436       8.1180      0.00000
    437       8.1587      0.00000
    438       8.1948      0.00000
    439       8.3079      0.00000
    440       8.3934      0.00000
    441       8.4020      0.00000
    442       8.4379      0.00000
    443       8.4670      0.00000
    444       8.4890      0.00000
    445       8.5237      0.00000
    446       8.5717      0.00000
    447       8.6101      0.00000
    448       8.6156      0.00000
    449       8.6477      0.00000
    450       8.7064      0.00000
    451       8.7376      0.00000
    452       8.7720      0.00000
    453       8.7879      0.00000
    454       8.7997      0.00000
    455       8.8146      0.00000
    456       8.8308      0.00000
    457       8.8542      0.00000
    458       8.9016      0.00000
    459       8.9160      0.00000
    460       8.9179      0.00000
    461       8.9469      0.00000
    462       8.9540      0.00000
    463       8.9756      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0449      0.00000
    467       9.0700      0.00000
    468       9.0791      0.00000
    469       9.1034      0.00000
    470       9.1171      0.00000
    471       9.1251      0.00000
    472       9.1401      0.00000
    473       9.1610      0.00000
    474       9.1808      0.00000
    475       9.1943      0.00000
    476       9.2047      0.00000
    477       9.2405      0.00000
    478       9.2433      0.00000
    479       9.2561      0.00000
    480       9.2826      0.00000
    481       9.2858      0.00000
    482       9.2975      0.00000
    483       9.3153      0.00000
    484       9.3301      0.00000
    485       9.3393      0.00000
    486       9.3461      0.00000
    487       9.3597      0.00000
    488       9.3764      0.00000
    489       9.3840      0.00000
    490       9.4063      0.00000
    491       9.4267      0.00000
    492       9.4515      0.00000
    493       9.4593      0.00000
    494       9.4684      0.00000
    495       9.4845      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5273      0.00000
    499       9.5440      0.00000
    500       9.5507      0.00000
    501       9.5716      0.00000
    502       9.5808      0.00000
    503       9.5861      0.00000
    504       9.5959      0.00000
    505       9.6138      0.00000
    506       9.6227      0.00000
    507       9.6410      0.00000
    508       9.6530      0.00000
    509       9.6544      0.00000
    510       9.6726      0.00000
    511       9.6842      0.00000
    512       9.6930      0.00000
    513       9.7136      0.00000
    514       9.7334      0.00000
    515       9.7556      0.00000
    516       9.7746      0.00000
    517       9.7910      0.00000
    518       9.7953      0.00000
    519       9.8020      0.00000
    520       9.8378      0.00000
    521       9.8528      0.00000
    522       9.8562      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2195      2.00000
      3     -36.1964      2.00000
      4     -36.1614      2.00000
      5     -36.1463      2.00000
      6     -36.0854      2.00000
      7     -36.0605      2.00000
      8     -36.0277      2.00000
      9     -35.9758      2.00000
     10     -35.9557      2.00000
     11     -35.9189      2.00000
     12     -35.8778      2.00000
     13     -35.8536      2.00000
     14     -35.8432      2.00000
     15     -35.8218      2.00000
     16     -35.8132      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6861      2.00000
     20     -35.6600      2.00000
     21     -35.6490      2.00000
     22     -35.5901      2.00000
     23     -35.5780      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5009      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6409      2.00000
     32     -18.5458      2.00000
     33     -18.5277      2.00000
     34     -18.4407      2.00000
     35     -18.3484      2.00000
     36     -18.3205      2.00000
     37     -18.2690      2.00000
     38     -18.2399      2.00000
     39     -18.2015      2.00000
     40     -18.1691      2.00000
     41     -18.1180      2.00000
     42     -18.0844      2.00000
     43     -18.0822      2.00000
     44     -18.0603      2.00000
     45     -18.0296      2.00000
     46     -18.0010      2.00000
     47     -17.9809      2.00000
     48     -17.9272      2.00000
     49     -17.8631      2.00000
     50     -17.6227      2.00000
     51     -17.5414      2.00000
     52     -17.5057      2.00000
     53     -17.4935      2.00000
     54     -17.4836      2.00000
     55     -17.4512      2.00000
     56     -17.3911      2.00000
     57     -17.3711      2.00000
     58     -17.3447      2.00000
     59     -17.3325      2.00000
     60     -17.3219      2.00000
     61     -17.3029      2.00000
     62     -17.2926      2.00000
     63     -17.2787      2.00000
     64     -17.2689      2.00000
     65     -17.2443      2.00000
     66     -17.2348      2.00000
     67     -17.2125      2.00000
     68     -17.2076      2.00000
     69     -17.1934      2.00000
     70     -17.1713      2.00000
     71     -17.1637      2.00000
     72     -17.1433      2.00000
     73     -17.1339      2.00000
     74     -17.1256      2.00000
     75     -17.1117      2.00000
     76     -17.1107      2.00000
     77     -17.0970      2.00000
     78     -17.0767      2.00000
     79     -17.0736      2.00000
     80     -17.0603      2.00000
     81     -17.0523      2.00000
     82     -17.0390      2.00000
     83     -17.0361      2.00000
     84     -17.0183      2.00000
     85     -17.0099      2.00000
     86     -16.9921      2.00000
     87     -16.9851      2.00000
     88     -16.9769      2.00000
     89     -16.9683      2.00000
     90     -16.9621      2.00000
     91     -16.9587      2.00000
     92     -16.9446      2.00000
     93     -16.9400      2.00000
     94     -16.9234      2.00000
     95     -16.9087      2.00000
     96     -16.8998      2.00000
     97     -16.8876      2.00000
     98     -16.8834      2.00000
     99     -16.8716      2.00000
    100     -16.8622      2.00000
    101     -16.8502      2.00000
    102     -16.8436      2.00000
    103     -16.8320      2.00000
    104     -16.8257      2.00000
    105     -16.8203      2.00000
    106     -16.8142      2.00000
    107     -16.7875      2.00000
    108     -16.7742      2.00000
    109     -16.7650      2.00000
    110     -16.7569      2.00000
    111     -16.7456      2.00000
    112     -16.7429      2.00000
    113     -16.7299      2.00000
    114     -16.7219      2.00000
    115     -16.7164      2.00000
    116     -16.7137      2.00000
    117     -16.7084      2.00000
    118     -16.6889      2.00000
    119     -16.6699      2.00000
    120     -16.6413      2.00000
    121     -16.6394      2.00000
    122     -16.6309      2.00000
    123     -16.6174      2.00000
    124     -16.6078      2.00000
    125     -16.5990      2.00000
    126     -16.5876      2.00000
    127     -16.5860      2.00000
    128     -16.5752      2.00000
    129     -16.5531      2.00000
    130     -16.5489      2.00000
    131     -16.5401      2.00000
    132     -16.5171      2.00000
    133     -16.4872      2.00000
    134     -16.4689      2.00000
    135     -16.4486      2.00000
    136     -16.4127      2.00000
    137     -16.3991      2.00000
    138     -16.3810      2.00000
    139     -16.3575      2.00000
    140     -15.7557      2.00000
    141     -15.6774      2.00000
    142     -15.6427      2.00000
    143     -15.6027      2.00000
    144     -15.5569      2.00000
    145     -15.5095      2.00000
    146     -15.4936      2.00000
    147     -15.4845      2.00000
    148     -15.4558      2.00000
    149     -15.4386      2.00000
    150     -15.4043      2.00000
    151     -15.3782      2.00000
    152     -15.3600      2.00000
    153     -15.3469      2.00000
    154     -15.3426      2.00000
    155     -15.3361      2.00000
    156     -15.3156      2.00000
    157     -15.2885      2.00000
    158     -15.2700      2.00000
    159     -15.2600      2.00000
    160     -15.2422      2.00000
    161     -15.2265      2.00000
    162     -15.2132      2.00000
    163     -15.1931      2.00000
    164     -15.1913      2.00000
    165     -15.1862      2.00000
    166     -15.1586      2.00000
    167     -15.1480      2.00000
    168     -15.1451      2.00000
    169     -15.1341      2.00000
    170     -15.1232      2.00000
    171     -15.0966      2.00000
    172     -15.0852      2.00000
    173     -15.0725      2.00000
    174     -15.0615      2.00000
    175     -15.0556      2.00000
    176     -15.0538      2.00000
    177     -15.0209      2.00000
    178     -15.0159      2.00000
    179     -15.0109      2.00000
    180     -14.9770      2.00000
    181     -14.9713      2.00000
    182     -14.9521      2.00000
    183     -14.9375      2.00000
    184     -14.9274      2.00000
    185     -14.9004      2.00000
    186     -14.8969      2.00000
    187     -14.8843      2.00000
    188     -14.8647      2.00000
    189     -14.8425      2.00000
    190     -14.8396      2.00000
    191     -14.8055      2.00000
    192     -14.7804      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6415      2.00000
    196     -14.6317      2.00000
    197     -14.5256      2.00000
    198     -14.4752      2.00000
    199      -6.1910      2.00000
    200      -5.3944      2.00000
    201      -5.2714      2.00000
    202      -5.1773      2.00000
    203      -5.1443      2.00000
    204      -5.0433      2.00000
    205      -5.0151      2.00000
    206      -5.0049      2.00000
    207      -4.9492      2.00000
    208      -4.9201      2.00000
    209      -4.9067      2.00000
    210      -4.8214      2.00000
    211      -4.7952      2.00000
    212      -4.7905      2.00000
    213      -4.7083      2.00000
    214      -4.6907      2.00000
    215      -4.6645      2.00000
    216      -4.6155      2.00000
    217      -4.5483      2.00000
    218      -3.5259      2.00000
    219      -3.3807      2.00000
    220      -3.2990      2.00000
    221      -3.2588      2.00000
    222      -3.1805      2.00000
    223      -3.1501      2.00000
    224      -3.1133      2.00000
    225      -3.0919      2.00000
    226      -3.0666      2.00000
    227      -3.0372      2.00000
    228      -3.0145      2.00000
    229      -2.9999      2.00000
    230      -2.9818      2.00000
    231      -2.9782      2.00000
    232      -2.9498      2.00000
    233      -2.9268      2.00000
    234      -2.8770      2.00000
    235      -2.8602      2.00000
    236      -2.8169      2.00000
    237      -2.8072      2.00000
    238      -2.7727      2.00000
    239      -2.7603      2.00000
    240      -2.7550      2.00000
    241      -2.7412      2.00000
    242      -2.7311      2.00000
    243      -2.7223      2.00000
    244      -2.6947      2.00000
    245      -2.6849      2.00000
    246      -2.6784      2.00000
    247      -2.6509      2.00000
    248      -2.6404      2.00000
    249      -2.6234      2.00000
    250      -2.5934      2.00000
    251      -2.5894      2.00000
    252      -2.5812      2.00000
    253      -2.5504      2.00000
    254      -2.5303      2.00000
    255      -2.5272      2.00000
    256      -2.5122      2.00000
    257      -2.4878      2.00000
    258      -2.4497      2.00000
    259      -2.4296      2.00000
    260      -2.4239      2.00000
    261      -2.4054      2.00000
    262      -2.3839      2.00000
    263      -2.3645      2.00000
    264      -2.3378      2.00000
    265      -2.3268      2.00000
    266      -2.2865      2.00000
    267      -2.2743      2.00000
    268      -2.2449      2.00000
    269      -2.2211      2.00000
    270      -2.2172      2.00000
    271      -2.1790      2.00000
    272      -2.1463      2.00000
    273      -2.1269      2.00000
    274      -2.0971      2.00000
    275      -2.0623      2.00000
    276      -1.9493      2.00000
    277      -1.6339      2.00000
    278      -1.3570      2.00000
    279      -1.2037      2.00000
    280      -1.0935      2.00000
    281      -1.0454      2.00000
    282      -1.0122      2.00000
    283      -0.9834      2.00000
    284      -0.9373      2.00000
    285      -0.9140      2.00000
    286      -0.8555      2.00000
    287      -0.8300      2.00000
    288      -0.8193      2.00000
    289      -0.7928      2.00000
    290      -0.7733      2.00000
    291      -0.7538      2.00000
    292      -0.7381      2.00000
    293      -0.7263      2.00000
    294      -0.7019      2.00000
    295      -0.6834      2.00000
    296      -0.6711      2.00000
    297      -0.6469      2.00000
    298      -0.6414      2.00000
    299      -0.6210      2.00000
    300      -0.6025      2.00000
    301      -0.6001      2.00000
    302      -0.5812      2.00000
    303      -0.5547      2.00000
    304      -0.5356      2.00000
    305      -0.5071      2.00000
    306      -0.4941      2.00000
    307      -0.4708      2.00000
    308      -0.4576      2.00000
    309      -0.4449      2.00000
    310      -0.4396      2.00000
    311      -0.4037      2.00000
    312      -0.3903      2.00000
    313      -0.3649      2.00000
    314      -0.3505      2.00000
    315      -0.3463      2.00000
    316      -0.3297      2.00000
    317      -0.3185      2.00000
    318      -0.3131      2.00000
    319      -0.2993      2.00000
    320      -0.2843      2.00000
    321      -0.2641      2.00000
    322      -0.2469      2.00000
    323      -0.2339      2.00000
    324      -0.2225      2.00000
    325      -0.2185      2.00000
    326      -0.1948      2.00000
    327      -0.1781      2.00000
    328      -0.1618      2.00000
    329      -0.1392      2.00000
    330      -0.1341      2.00000
    331      -0.1203      2.00000
    332      -0.1020      2.00000
    333      -0.0872      2.00000
    334      -0.0692      2.00000
    335      -0.0394      2.00000
    336      -0.0209      2.00000
    337      -0.0119      2.00000
    338       0.0023      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0614      2.00000
    342       0.0910      2.00000
    343       0.0982      2.00000
    344       0.1218      2.00000
    345       0.1473      2.00000
    346       0.1805      2.00000
    347       0.1906      2.00000
    348       0.2021      2.00000
    349       0.2158      2.00000
    350       0.2387      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2983      2.00000
    354       0.3242      2.00000
    355       0.3303      2.00000
    356       0.3711      2.00000
    357       0.3905      2.00000
    358       0.4186      2.00000
    359       0.4361      2.00000
    360       0.4656      2.00000
    361       0.4831      2.00000
    362       0.5101      2.00000
    363       0.5316      2.00000
    364       0.5649      2.00000
    365       0.6226      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7034      2.00000
    369       0.7167      2.00000
    370       0.7943      2.00000
    371       0.8493      2.00000
    372       0.8879      2.00000
    373       0.9209      2.00000
    374       0.9333      2.00000
    375       0.9693      2.00000
    376       1.0033      2.00000
    377       1.0514      2.00000
    378       1.0745      2.00000
    379       1.0892      2.00000
    380       1.0935      2.00000
    381       1.0961      2.00000
    382       1.1126      2.00000
    383       1.1204      2.00000
    384       1.1456      2.00000
    385       1.1892      2.00000
    386       1.1945      2.00000
    387       1.2173      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2674      2.00000
    391       1.2738      2.00000
    392       1.2879      2.00000
    393       1.3062      2.00000
    394       1.3216      2.00000
    395       1.3268      2.00000
    396       1.3290      2.00000
    397       1.3446      2.00000
    398       1.3628      2.00000
    399       1.3862      2.00000
    400       1.3970      2.00000
    401       1.4058      2.00000
    402       1.4094      2.00000
    403       1.4354      2.00000
    404       1.4424      2.00000
    405       1.4668      2.00000
    406       1.4745      2.00000
    407       1.4825      2.00000
    408       1.4867      2.00000
    409       1.5075      2.00000
    410       1.5150      2.00000
    411       1.5568      2.00000
    412       1.5641      2.00000
    413       1.5746      2.00000
    414       1.5860      2.00000
    415       1.5960      2.00000
    416       1.6184      2.00000
    417       1.6284      2.00000
    418       1.6467      2.00000
    419       1.6787      2.00000
    420       1.7083      2.00000
    421       1.7164      2.00000
    422       1.7301      2.00000
    423       1.7478      2.00000
    424       1.7622      2.00000
    425       1.7726      2.00000
    426       1.7974      2.00000
    427       1.8236      2.00000
    428       1.8878      2.00000
    429       1.9195      2.00000
    430       1.9350      2.00000
    431       1.9961      2.00000
    432       2.0259      2.00000
    433       7.5768      0.00000
    434       7.9532      0.00000
    435       8.0346      0.00000
    436       8.1132      0.00000
    437       8.1485      0.00000
    438       8.1736      0.00000
    439       8.3372      0.00000
    440       8.3587      0.00000
    441       8.4076      0.00000
    442       8.4265      0.00000
    443       8.4935      0.00000
    444       8.5109      0.00000
    445       8.5327      0.00000
    446       8.5775      0.00000
    447       8.6366      0.00000
    448       8.6485      0.00000
    449       8.6631      0.00000
    450       8.6737      0.00000
    451       8.7393      0.00000
    452       8.7508      0.00000
    453       8.7650      0.00000
    454       8.8003      0.00000
    455       8.8237      0.00000
    456       8.8276      0.00000
    457       8.8499      0.00000
    458       8.8730      0.00000
    459       8.9167      0.00000
    460       8.9253      0.00000
    461       8.9520      0.00000
    462       8.9766      0.00000
    463       8.9855      0.00000
    464       9.0052      0.00000
    465       9.0239      0.00000
    466       9.0448      0.00000
    467       9.0622      0.00000
    468       9.0957      0.00000
    469       9.0979      0.00000
    470       9.1231      0.00000
    471       9.1419      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1854      0.00000
    475       9.1960      0.00000
    476       9.2187      0.00000
    477       9.2303      0.00000
    478       9.2428      0.00000
    479       9.2652      0.00000
    480       9.2810      0.00000
    481       9.2899      0.00000
    482       9.2963      0.00000
    483       9.3062      0.00000
    484       9.3218      0.00000
    485       9.3316      0.00000
    486       9.3559      0.00000
    487       9.3707      0.00000
    488       9.3766      0.00000
    489       9.4019      0.00000
    490       9.4248      0.00000
    491       9.4268      0.00000
    492       9.4348      0.00000
    493       9.4500      0.00000
    494       9.4668      0.00000
    495       9.4842      0.00000
    496       9.5019      0.00000
    497       9.5240      0.00000
    498       9.5340      0.00000
    499       9.5489      0.00000
    500       9.5636      0.00000
    501       9.5666      0.00000
    502       9.5733      0.00000
    503       9.5878      0.00000
    504       9.6087      0.00000
    505       9.6140      0.00000
    506       9.6345      0.00000
    507       9.6579      0.00000
    508       9.6649      0.00000
    509       9.6724      0.00000
    510       9.6813      0.00000
    511       9.7007      0.00000
    512       9.7211      0.00000
    513       9.7307      0.00000
    514       9.7427      0.00000
    515       9.7453      0.00000
    516       9.7630      0.00000
    517       9.7756      0.00000
    518       9.8016      0.00000
    519       9.8161      0.00000
    520       9.8364      0.00000
    521       9.8496      0.00000
    522       9.8507      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.17743-16737.79598-15832.45472    29.92119    22.47440     6.43375
  Hartree  5548.00107  5651.01317  6121.52354    10.69643    18.68908     6.76481
  E(xc)   -4053.92713 -4053.10578 -4048.89781     0.22276     0.13343     0.03105
  Local   -1860.71777 -2160.95184 -3502.95226   -29.51328   -43.72268   -14.10692
  n-local -2182.68944 -2181.17106 -2199.56673     1.04086     0.17860     0.31275
  augment  1164.26953  1162.44477  1166.38488    -0.88757     0.21816     0.02704
  Kinetic 15136.77812 15104.02539 15082.18182   -15.96393     2.06322     0.23803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.55957   -51.63784   -49.87781    -4.48354     0.03421    -0.29949
  in kB     -47.48509   -50.49526   -48.77416    -4.38433     0.03345    -0.29286
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.417E+01 0.100E+03   -.112E+03 0.529E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.194E-03 0.208E-03 0.107E-03
   0.102E+03 0.294E+01 0.106E+03   -.121E+03 0.429E+01 -.133E+03   0.195E+02 -.723E+01 0.268E+02   -.627E-03 0.502E-04 -.286E-03
   0.105E+03 0.724E+01 0.901E+02   -.122E+03 0.245E+01 -.116E+03   0.170E+02 -.969E+01 0.264E+02   -.202E-03 0.160E-04 0.345E-03
   -.909E+02 0.149E+01 -.962E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.380E-03 0.276E-03 0.277E-03
   -.108E+03 -.703E+01 -.111E+03   0.126E+03 -.166E+01 0.139E+03   -.176E+02 0.870E+01 -.282E+02   0.459E-04 0.254E-03 -.539E-03
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.917E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.453E-04 0.110E-03 0.141E-03
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.672E+00 0.199E+02 0.267E+02   0.170E-03 0.186E-03 0.243E-03
   -.650E+02 0.858E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.335E+01 0.210E+02 0.267E+02   0.816E-03 -.746E-04 0.270E-03
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.175E-01 0.207E+02 0.248E+02   0.590E-04 -.267E-03 0.470E-03
   0.458E+02 -.772E+02 -.891E+02   -.442E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   0.170E-03 0.132E-03 0.216E-03
   0.702E+02 -.910E+02 -.110E+03   -.731E+02 0.112E+03 0.137E+03   0.289E+01 -.207E+02 -.273E+02   -.324E-03 -.637E-04 -.465E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.817E+00 -.198E+02 -.273E+02   -.420E-04 0.217E-03 0.132E-03
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.734E-04 0.204E-03 0.216E-04
   -.440E+02 -.900E+02 0.102E+03   0.614E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.269E+02   0.282E-03 -.233E-03 -.414E-03
   -.507E+02 -.923E+02 0.973E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.105E+02 0.251E+02   -.108E-03 0.487E-03 0.209E-03
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.829E+01 -.268E+02   0.107E-03 0.580E-03 0.195E-03
   0.567E+02 0.855E+02 -.118E+03   -.727E+02 -.983E+02 0.143E+03   0.160E+02 0.127E+02 -.249E+02   0.359E-03 -.628E-03 -.987E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.961E+01 -.274E+02   0.117E-03 -.161E-03 -.732E-04
   -.928E+02 -.365E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.934E+01 0.272E+02   0.851E-04 0.429E-03 0.334E-03
   -.891E+02 0.638E+01 0.969E+02   0.107E+03 -.163E+02 -.125E+03   -.175E+02 0.995E+01 0.281E+02   -.179E-02 -.871E-03 -.169E-03
   -.917E+02 -.165E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   0.210E-03 0.232E-03 0.234E-03
   0.874E+02 -.112E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.166E-03 0.206E-03 0.916E-05
   0.850E+02 -.389E+01 -.926E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   -.376E-03 -.535E-04 0.153E-03
   0.878E+02 0.664E+00 -.992E+02   -.105E+03 0.991E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   0.236E-04 0.308E-03 0.315E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.532E+00 -.200E+02 0.273E+02   0.354E-03 0.166E-03 -.156E-03
   0.518E+02 -.734E+02 0.929E+02   -.518E+02 0.927E+02 -.121E+03   0.460E-01 -.193E+02 0.283E+02   0.121E-02 -.831E-03 -.180E-03
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.155E+00 -.195E+02 0.266E+02   -.112E-03 0.523E-04 0.482E-04
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   0.239E-04 0.288E-03 -.788E-05
   -.508E+02 0.760E+02 -.841E+02   0.487E+02 -.949E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   0.356E-03 -.269E-03 0.276E-03
   -.454E+02 0.701E+02 -.993E+02   0.448E+02 -.894E+02 0.128E+03   0.649E+00 0.193E+02 -.284E+02   -.453E-03 0.173E-03 0.415E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.601E-04 0.161E-03 0.939E-05
   0.511E+02 0.574E+02 0.915E+02   -.685E+02 -.619E+02 -.120E+03   0.174E+02 0.456E+01 0.288E+02   0.240E-03 0.398E-03 -.586E-03
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.267E+02   0.919E-04 0.289E-04 0.908E-04
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.863E+01 -.271E+02   0.200E-03 0.193E-03 0.104E-03
   -.466E+02 -.612E+02 -.106E+03   0.632E+02 0.687E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.118E-03 0.733E-03 -.800E-05
   -.404E+02 -.734E+02 -.984E+02   0.580E+02 0.813E+02 0.127E+03   -.176E+02 -.783E+01 -.283E+02   0.679E-04 -.433E-03 0.187E-03
   -.654E+02 -.238E+02 0.591E+00   0.912E+02 0.429E+02 -.509E+00   -.258E+02 -.191E+02 -.812E-01   0.120E-03 0.693E-04 0.740E-04
   -.672E+02 -.232E+02 0.265E+01   0.929E+02 0.434E+02 -.224E+01   -.256E+02 -.203E+02 -.409E+00   0.935E-04 0.330E-03 0.275E-03
   -.741E+02 -.195E+02 0.994E+01   0.100E+03 0.377E+02 -.105E+02   -.261E+02 -.182E+02 0.559E+00   0.156E-03 -.173E-03 0.290E-03
   0.668E+02 0.234E+02 0.255E+01   -.927E+02 -.420E+02 -.260E+01   0.260E+02 0.187E+02 0.553E-01   0.208E-03 0.109E-03 -.121E-05
   0.781E+02 0.173E+02 -.256E+01   -.102E+03 -.387E+02 0.223E+01   0.240E+02 0.214E+02 0.326E+00   -.413E-04 0.459E-05 -.412E-03
   0.615E+02 0.239E+02 -.617E+00   -.872E+02 -.431E+02 0.995E+00   0.257E+02 0.192E+02 -.378E+00   0.739E-05 0.447E-04 0.148E-03
   0.521E+02 -.410E+02 -.128E+01   -.816E+02 0.537E+02 0.141E+01   0.295E+02 -.127E+02 -.133E+00   0.124E-03 0.231E-03 0.127E-03
   0.534E+02 -.390E+02 0.255E+01   -.832E+02 0.516E+02 -.286E+01   0.298E+02 -.126E+02 0.308E+00   0.927E-04 0.166E-03 -.389E-03
   0.515E+02 -.415E+02 -.411E-01   -.806E+02 0.551E+02 0.892E+00   0.291E+02 -.137E+02 -.850E+00   -.126E-03 0.354E-03 0.346E-03
   -.512E+02 0.446E+02 0.129E+01   0.803E+02 -.575E+02 -.184E+01   -.291E+02 0.128E+02 0.543E+00   0.167E-03 0.217E-03 0.128E-03
   -.560E+02 0.227E+02 -.789E+01   0.863E+02 -.345E+02 0.783E+01   -.303E+02 0.117E+02 0.570E-01   0.894E-04 0.199E-03 -.347E-03
   -.517E+02 0.438E+02 0.142E+01   0.812E+02 -.564E+02 -.132E+01   -.295E+02 0.127E+02 -.988E-01   0.620E-04 0.913E-04 -.186E-04
   0.107E+02 0.666E+02 0.311E-01   -.696E+01 -.985E+02 0.694E-01   -.378E+01 0.319E+02 -.100E+00   0.153E-03 0.360E-03 0.534E-04
   -.552E+01 0.663E+02 -.525E+01   0.109E+02 -.986E+02 0.621E+01   -.535E+01 0.323E+02 -.962E+00   0.148E-04 0.171E-03 -.187E-03
   0.178E+02 0.700E+02 -.411E+01   -.146E+02 -.102E+03 0.512E+01   -.319E+01 0.317E+02 -.101E+01   -.230E-03 -.724E-04 0.315E-03
   -.935E+01 -.682E+02 -.162E+01   0.571E+01 0.100E+03 0.170E+01   0.364E+01 -.319E+02 -.856E-01   0.267E-03 0.548E-03 0.246E-03
   0.129E+02 -.573E+02 -.329E+01   -.197E+02 0.886E+02 0.293E+01   0.684E+01 -.313E+02 0.355E+00   -.190E-03 -.737E-04 -.333E-03
   -.953E+01 -.669E+02 0.329E+01   0.566E+01 0.988E+02 -.333E+01   0.386E+01 -.319E+02 0.346E-01   -.102E-04 0.150E-03 0.138E-03
   -.858E+02 0.131E+02 0.215E+01   0.114E+03 0.172E+01 -.282E+01   -.285E+02 -.148E+02 0.666E+00   0.107E-03 0.248E-03 -.567E-05
   -.786E+02 0.713E+01 0.190E+02   0.106E+03 0.855E+01 -.222E+02   -.276E+02 -.157E+02 0.320E+01   -.119E-03 0.337E-03 -.836E-04
   -.874E+02 0.127E+02 -.375E+01   0.116E+03 0.215E+01 0.384E+01   -.289E+02 -.148E+02 -.965E-01   -.140E-03 0.183E-04 0.312E-04
   0.841E+02 -.136E+02 0.277E+01   -.113E+03 -.127E+01 -.349E+01   0.285E+02 0.149E+02 0.727E+00   0.332E-03 0.432E-03 0.412E-03
   0.702E+02 0.699E+01 0.862E+00   -.969E+02 -.236E+02 -.115E+01   0.267E+02 0.166E+02 0.294E+00   -.681E-03 0.457E-04 0.923E-03
   0.854E+02 -.127E+02 0.677E+01   -.114E+03 -.215E+01 -.756E+01   0.283E+02 0.149E+02 0.796E+00   -.964E-05 0.169E-03 0.982E-04
   0.320E+02 -.810E+02 0.424E+01   -.590E+02 0.983E+02 -.515E+01   0.270E+02 -.172E+02 0.909E+00   0.202E-03 0.510E-04 -.604E-04
   0.415E+02 -.740E+02 0.893E+01   -.692E+02 0.905E+02 -.114E+02   0.277E+02 -.165E+02 0.245E+01   0.308E-03 0.334E-05 0.108E-03
   0.322E+02 -.847E+02 0.515E+01   -.594E+02 0.102E+03 -.599E+01   0.273E+02 -.177E+02 0.842E+00   0.654E-04 0.116E-04 -.144E-03
   -.351E+02 0.833E+02 0.206E+01   0.623E+02 -.101E+03 -.258E+01   -.272E+02 0.176E+02 0.513E+00   0.409E-03 -.159E-05 0.157E-03
   -.565E+02 0.573E+02 -.192E+02   0.847E+02 -.711E+02 0.210E+02   -.282E+02 0.138E+02 -.181E+01   0.653E-04 -.154E-03 0.737E-03
   -.316E+02 0.806E+02 0.256E+01   0.586E+02 -.979E+02 -.269E+01   -.270E+02 0.173E+02 0.132E+00   0.670E-04 -.528E-04 0.189E-03
   0.557E+02 0.674E+02 0.228E+01   -.571E+02 -.995E+02 -.310E+01   0.141E+01 0.321E+02 0.824E+00   0.556E-04 0.269E-03 -.214E-04
   0.574E+02 0.683E+02 0.103E+02   -.593E+02 -.100E+03 -.116E+02   0.192E+01 0.320E+02 0.128E+01   -.203E-04 -.388E-03 0.230E-05
   0.629E+02 0.685E+02 0.984E+01   -.651E+02 -.101E+03 -.113E+02   0.220E+01 0.321E+02 0.149E+01   -.125E-03 0.200E-03 -.353E-03
   -.547E+02 -.671E+02 0.460E+01   0.562E+02 0.991E+02 -.578E+01   -.147E+01 -.320E+02 0.118E+01   0.122E-03 0.426E-03 -.588E-05
   -.451E+02 -.627E+02 -.314E+02   0.459E+02 0.942E+02 0.378E+02   -.791E+00 -.316E+02 -.642E+01   -.221E-03 -.620E-03 0.163E-03
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.993E+02 -.924E+00   -.135E+01 -.320E+02 -.980E-01   0.694E-04 0.109E-03 0.141E-03
   -.131E+00 0.179E+00 0.302E+02   0.991E-01 -.548E-01 -.631E+02   0.319E-01 -.123E+00 0.329E+02   0.798E-04 0.136E-03 0.226E-03
   -.206E+02 -.437E+02 0.319E+02   0.320E+02 0.698E+02 -.473E+02   -.114E+02 -.261E+02 0.154E+02   -.772E-03 -.211E-02 0.299E-03
   -.114E+00 0.170E+01 0.493E+02   -.356E+00 -.219E+01 -.818E+02   0.470E+00 0.492E+00 0.324E+02   -.658E-04 -.303E-04 0.653E-03
   0.385E-01 -.238E+01 0.226E+02   0.325E+00 0.340E+01 -.556E+02   -.362E+00 -.102E+01 0.330E+02   0.168E-03 0.106E-03 -.969E-04
   0.308E+02 0.689E+02 -.517E+02   -.425E+02 -.976E+02 0.665E+02   0.117E+02 0.287E+02 -.148E+02   -.162E-02 -.253E-02 -.236E-02
   0.929E-02 0.279E+00 0.300E+02   -.267E+00 -.551E+00 -.628E+02   0.258E+00 0.272E+00 0.328E+02   0.240E-04 0.534E-04 -.115E-03
   0.106E+03 0.452E+02 0.250E+01   -.104E+03 -.460E+02 -.252E+01   -.194E+01 0.818E+00 0.168E-01   0.156E-04 0.110E-03 0.515E-05
   0.114E+03 0.613E+02 0.140E+02   -.111E+03 -.607E+02 -.142E+02   -.270E+01 -.683E+00 0.228E+00   0.137E-03 0.753E-03 -.155E-03
   0.115E+03 0.347E+02 0.426E+02   -.113E+03 -.361E+02 -.410E+02   -.190E+01 0.131E+01 -.159E+01   0.969E-04 -.220E-03 0.534E-03
   -.105E+03 -.443E+02 -.298E+01   0.104E+03 0.452E+02 0.261E+01   0.189E+01 -.842E+00 0.366E+00   0.274E-04 0.188E-03 0.196E-03
   -.124E+03 -.602E+02 -.817E+01   0.121E+03 0.594E+02 0.918E+01   0.309E+01 0.793E+00 -.101E+01   0.885E-04 0.227E-03 -.643E-03
   -.107E+03 -.484E+02 0.107E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.441E+00   0.146E-03 -.283E-04 0.122E-03
   -.965E+02 0.704E+02 0.287E+01   0.962E+02 -.683E+02 -.288E+01   0.330E+00 -.211E+01 0.167E-01   -.873E-05 0.250E-03 -.465E-05
   -.101E+03 0.613E+02 0.547E+01   0.995E+02 -.593E+02 -.619E+01   0.102E+01 -.198E+01 0.729E+00   -.255E-03 -.405E-03 -.475E-04
   -.102E+03 0.713E+02 0.266E+02   0.102E+03 -.693E+02 -.257E+02   0.157E-01 -.201E+01 -.954E+00   0.318E-04 0.276E-04 0.465E-03
   0.932E+02 -.756E+02 -.326E+01   -.929E+02 0.735E+02 0.284E+01   -.263E+00 0.215E+01 0.426E+00   -.553E-04 0.211E-03 0.238E-03
   0.109E+03 -.472E+02 -.174E+02   -.107E+03 0.451E+02 0.175E+02   -.220E+01 0.204E+01 -.114E+00   0.402E-05 -.423E-03 -.321E-03
   0.928E+02 -.689E+02 0.114E+02   -.925E+02 0.668E+02 -.110E+02   -.347E+00 0.207E+01 -.423E+00   -.403E-04 0.300E-03 -.172E-04
   -.103E+02 -.118E+03 0.369E+01   0.866E+01 0.116E+03 -.369E+01   0.160E+01 0.132E+01 0.203E-02   0.385E-05 0.151E-03 0.640E-04
   0.192E+02 -.116E+03 -.192E+01   -.196E+02 0.113E+03 0.112E+01   0.362E+00 0.215E+01 0.803E+00   0.514E-03 -.364E-04 -.732E-04
   -.143E+02 -.124E+03 0.289E+02   0.124E+02 0.122E+03 -.281E+02   0.183E+01 0.120E+01 -.748E+00   -.203E-03 -.742E-05 0.364E-03
   0.106E+02 0.118E+03 -.651E+01   -.894E+01 -.116E+03 0.604E+01   -.167E+01 -.137E+01 0.475E+00   -.387E-04 0.136E-03 0.666E-04
   -.543E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.955E+00 -.259E+01 -.483E+00   -.197E-03 -.294E-03 -.418E-03
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.482E+00   -.839E-04 -.416E-04 -.860E-04
   -.757E+01 0.356E+01 -.556E+02   0.767E+01 -.358E+01 0.553E+02   -.103E+00 0.187E-01 0.304E+00   0.199E-03 -.167E-03 0.208E-03
   0.189E+01 0.200E+02 -.459E+02   -.161E+01 -.200E+02 0.464E+02   -.275E+00 -.884E-02 -.438E+00   -.413E-03 0.485E-04 -.119E-03
   0.120E+00 0.306E+01 -.492E+02   -.738E-01 -.299E+01 0.495E+02   -.463E-01 -.637E-01 -.287E+00   0.129E-03 0.883E-04 0.664E-04
   0.116E+02 0.662E+01 0.444E+02   -.114E+02 -.639E+01 -.449E+02   -.148E+00 -.231E+00 0.597E+00   -.215E-03 0.402E-03 -.238E-03
   0.930E+01 -.137E+02 0.524E+02   -.956E+01 0.136E+02 -.516E+02   0.261E+00 0.729E-01 -.718E+00   -.155E-03 0.342E-04 -.340E-03
   0.108E+01 -.499E+00 0.545E+02   -.104E+01 0.477E+00 -.546E+02   -.440E-01 0.230E-01 0.187E-01   0.198E-04 -.342E-04 -.142E-03
   0.351E+01 -.358E+00 -.623E+02   -.343E+01 0.326E+00 0.619E+02   -.858E-01 0.329E-01 0.324E+00   0.266E-03 -.789E-04 0.697E-04
   0.710E+01 -.189E+02 -.557E+02   -.756E+01 0.187E+02 0.554E+02   0.459E+00 0.196E+00 0.264E+00   -.541E-04 -.150E-04 0.967E-04
   0.202E+01 0.424E+01 -.311E+02   -.191E+01 -.411E+01 0.321E+02   -.108E+00 -.129E+00 -.107E+01   0.617E-04 0.483E-04 0.397E-03
   -.599E+01 0.219E+01 0.437E+02   0.592E+01 -.218E+01 -.442E+02   0.696E-01 -.538E-02 0.562E+00   0.790E-04 -.422E-04 0.196E-03
   -.133E+02 -.918E+01 0.255E+02   0.131E+02 0.861E+01 -.266E+02   0.227E+00 0.571E+00 0.113E+01   -.282E-03 0.392E-03 0.996E-04
   0.332E+01 0.343E+01 0.730E+02   -.319E+01 -.336E+01 -.723E+02   -.123E+00 -.710E-01 -.670E+00   0.446E-04 -.112E-03 0.446E-03
   0.103E+02 0.412E+02 0.990E+00   -.113E+02 -.404E+02 -.886E+00   0.997E+00 -.742E+00 -.103E+00   0.128E-03 0.350E-03 0.492E-04
   0.692E+01 0.352E+02 0.668E+01   -.811E+01 -.348E+02 -.655E+01   0.119E+01 -.401E+00 -.128E+00   -.353E-03 -.546E-04 -.104E-03
   0.112E+02 0.426E+02 -.163E+01   -.122E+02 -.417E+02 0.212E+01   0.103E+01 -.958E+00 -.492E+00   -.245E-03 0.282E-03 0.332E-03
   -.848E+01 -.417E+02 0.192E+01   0.953E+01 0.409E+02 -.199E+01   -.105E+01 0.834E+00 0.787E-01   0.272E-03 0.443E-03 0.347E-03
   -.140E+02 -.319E+02 -.239E+01   0.158E+02 0.309E+02 0.235E+01   -.175E+01 0.104E+01 0.478E-01   -.790E-03 -.217E-03 -.738E-04
   -.859E+01 -.416E+02 0.326E+01   0.966E+01 0.409E+02 -.296E+01   -.107E+01 0.763E+00 -.299E+00   0.209E-04 0.316E-03 0.181E-03
   -.412E+02 -.131E+02 0.162E+01   0.411E+02 0.118E+02 -.152E+01   0.151E+00 0.130E+01 -.977E-01   0.148E-03 0.150E-03 0.682E-04
   -.438E+02 -.646E+01 0.630E+01   0.438E+02 0.555E+01 -.646E+01   0.154E-01 0.902E+00 0.157E+00   0.610E-03 0.125E-03 0.334E-03
   -.461E+02 -.176E+02 0.523E+00   0.455E+02 0.161E+02 0.121E+00   0.556E+00 0.148E+01 -.644E+00   -.156E-03 -.196E-03 0.326E-03
   0.425E+02 0.143E+02 0.392E+01   -.421E+02 -.130E+02 -.410E+01   -.345E+00 -.127E+01 0.177E+00   0.347E-03 0.211E-03 0.761E-04
   0.464E+02 0.492E+00 -.715E+01   -.464E+02 0.151E+01 0.692E+01   0.193E-01 -.200E+01 0.236E+00   0.305E-03 -.339E-03 -.188E-03
   0.402E+02 0.121E+02 0.292E+01   -.401E+02 -.108E+02 -.264E+01   -.129E+00 -.128E+01 -.285E+00   -.113E-03 0.311E-06 0.169E-03
   0.316E+02 -.285E+02 0.324E+00   -.305E+02 0.290E+02 -.220E+00   -.113E+01 -.507E+00 -.104E+00   0.161E-03 0.203E-03 0.711E-04
   0.250E+02 -.234E+02 -.308E+00   -.245E+02 0.241E+02 -.551E+00   -.517E+00 -.713E+00 0.859E+00   0.125E-03 0.331E-03 -.171E-03
   0.326E+02 -.279E+02 0.399E+01   -.315E+02 0.283E+02 -.337E+01   -.113E+01 -.399E+00 -.616E+00   0.888E-04 0.954E-04 0.122E-03
   -.309E+02 0.279E+02 -.730E-01   0.297E+02 -.284E+02 -.781E-01   0.123E+01 0.553E+00 0.151E+00   0.120E-03 0.382E-03 0.368E-04
   -.170E+02 0.179E+02 -.165E+02   0.167E+02 -.182E+02 0.148E+02   0.271E+00 0.209E+00 0.171E+01   0.286E-03 -.700E-05 -.745E-03
   -.306E+02 0.295E+02 0.301E+01   0.294E+02 -.301E+02 -.262E+01   0.115E+01 0.527E+00 -.394E+00   0.163E-03 -.719E-04 0.236E-04
   0.826E+00 0.997E+00 -.779E+02   -.912E+00 -.123E+01 0.858E+02   0.869E-01 0.229E+00 -.784E+01   0.501E-05 -.152E-04 -.410E-04
   -.122E+02 -.209E+02 -.339E+02   0.143E+02 0.259E+02 0.372E+02   -.209E+01 -.508E+01 -.335E+01   -.995E-04 -.229E-03 -.187E-03
   -.326E+00 -.369E+00 -.755E+02   0.376E+00 0.429E+00 0.834E+02   -.503E-01 -.589E-01 -.785E+01   0.297E-05 0.103E-05 -.117E-04
   -.111E-01 0.343E+00 -.750E+02   0.123E-01 -.372E+00 0.828E+02   -.635E-03 0.296E-01 -.786E+01   0.431E-05 0.495E-06 0.344E-04
   -.156E+01 -.654E+01 0.515E+02   0.173E+01 0.717E+01 -.581E+02   -.175E+00 -.641E+00 0.666E+01   -.949E-04 -.186E-03 0.283E-03
   -.761E+00 -.400E+00 -.713E+02   0.849E+00 0.478E+00 0.792E+02   -.874E-01 -.774E-01 -.787E+01   0.172E-05 0.211E-05 0.749E-04
   0.199E+02 0.418E+02 -.324E+02   -.226E+02 -.481E+02 0.358E+02   0.271E+01 0.628E+01 -.345E+01   -.140E-04 -.683E-04 0.498E-04
 -----------------------------------------------------------------------------------------------
   -.241E+00 -.135E+01 -.979E+02   -.327E-12 -.284E-12 0.426E-13   0.242E+00 0.135E+01 0.979E+02   0.194E-02 0.464E-02 0.437E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84567      0.68207      0.43308         0.000348      0.001138      0.000036
      2.71861      0.59484      7.40912        -0.001990      0.000075      0.000679
      2.89459      0.69386     14.24621        -0.001864     -0.000039      0.000872
      1.87310      7.54369      6.39514         0.001655      0.001702      0.000720
      1.99845      7.58364     13.29047         0.000836      0.001540     -0.001887
      1.86970      7.54921     20.22108        -0.000400      0.000547      0.000652
      7.54962      2.10934      0.43802         0.001118      0.000341      0.000554
      7.62555      2.08278      7.38468         0.004146      0.000203      0.002586
      7.48972      2.11076     14.26836         0.001017     -0.002009      0.001370
     -2.65619      6.12049      6.36947         0.000959      0.000948      0.000186
     -2.85093      6.21922     13.26122        -0.002362     -0.000192     -0.002132
     -2.70318      6.13156     20.21440         0.000116      0.000719      0.000195
      3.94394      5.47232      0.44113         0.000486      0.001177      0.000271
      3.97395      5.55334      7.38292         0.001534     -0.002041     -0.001541
      3.95476      5.47391     14.28715        -0.000378      0.002886      0.000733
      0.82625      2.87755      6.41856         0.000726      0.002754     -0.000037
      0.77742      2.43008     13.07277         0.000260     -0.006403     -0.004477
      0.82395      2.83825     20.20048         0.000472     -0.000533     -0.000354
      1.94205      7.59619      3.89596         0.000446      0.002029      0.000837
      1.97842      7.55657     10.79736        -0.008835     -0.005165     -0.002473
      1.94664      7.58706     17.72269         0.000355      0.001074      0.001228
      2.90601      0.72432      2.93491         0.000553      0.001253      0.000663
      2.96438      0.74920      9.88840        -0.001291     -0.001015     -0.000353
      2.87798      0.72494     16.75149        -0.000458      0.001785      0.001951
     -2.74346      6.14562      3.87359         0.002207      0.000597     -0.000288
     -2.73691      6.12972     10.77743         0.006671     -0.003021     -0.002170
     -2.75054      6.13890     17.71195        -0.000025     -0.000448      0.000725
      7.46742      2.15048      2.93833         0.000286      0.001162      0.000754
      7.36752      2.22601      9.86032         0.001880     -0.000376      0.000930
      7.47855      2.18213     16.76588        -0.002239      0.000277      0.002394
      0.82774      2.76826      3.91249         0.000615      0.000799      0.000376
      0.86163      3.00620     10.65780         0.000705      0.001615     -0.002571
      0.82661      2.82849     17.69492         0.000409      0.000643     -0.000165
      3.95427      5.38440      2.94217         0.000960      0.000797      0.000397
      3.94388      5.44702      9.88414         0.000056      0.001600     -0.000780
      3.94161      5.32116     16.78284         0.000652     -0.002051      0.001133
     -0.83999      4.02062      1.68562         0.000861      0.000969      0.000421
     -0.89404      4.07689      8.60368         0.001311      0.002373      0.001875
     -0.82091      4.00316     15.45099        -0.000172     -0.002024      0.000993
      5.62159      4.25899      5.13490         0.001762      0.001288     -0.000595
      5.69105      4.17967     12.04647        -0.000169     -0.000350     -0.001315
      5.62559      4.24276     18.97157        -0.000465     -0.000109      0.000701
      1.70998      5.52065      1.69278         0.000840      0.001203      0.000789
      1.72093      5.56292      8.60367         0.000113      0.000710     -0.001373
      1.71254      5.55156     15.52226         0.001333      0.000926      0.001256
      3.05994      2.72446      5.15631         0.000378      0.001188      0.000098
      3.06906      2.69599     11.99282         0.000591      0.000531     -0.000880
      3.06392      2.74473     18.94867         0.001026      0.000322     -0.000201
     -0.85706      6.99221      1.68273         0.000687      0.001702      0.000323
     -0.84816      6.98412      8.63733         0.000656     -0.000129     -0.000811
     -0.86835      6.99471     15.51900        -0.001622      0.001633      0.001234
      5.65179      1.28812      5.15172         0.001197      0.001842      0.001361
      5.65618      1.25490     12.03712        -0.000567     -0.000423     -0.000988
      5.63956      1.28087     18.95649        -0.000212      0.001562      0.000612
      5.02897      1.03159      1.64349         0.000881      0.001366      0.000162
      4.98881      1.04127      8.46580        -0.002747      0.001051     -0.000416
      5.03874      1.03004     15.50192        -0.000576      0.000062     -0.000647
     -0.24784      7.25109      5.10334         0.001135      0.001869      0.001653
     -0.15976      7.19230     12.05970        -0.004396      0.000369      0.006380
     -0.24661      7.24018     18.91389         0.000502      0.000884      0.000060
      6.15121      3.83433      1.63385         0.000707      0.000811     -0.000300
      6.12216      3.84162      8.44803         0.002109     -0.001609      0.000698
      6.15384      3.86798     15.45681         0.000313      0.000188     -0.001820
     -1.36559      4.41299      5.08878         0.001116      0.000772      0.000535
     -1.34892      4.52891     12.13038         0.000598     -0.002634      0.004844
     -1.36867      4.43240     18.94187        -0.000304      0.000540      0.000928
      3.15273      3.40025      1.64163         0.000313      0.001016      0.000191
      3.16567      3.44904      8.54589         0.000248      0.002119      0.000845
      3.09869      3.39436     15.41098        -0.000889      0.000712     -0.002607
      1.62440      4.85194      5.10193         0.000774      0.001535     -0.000804
      1.60461      4.75125     12.28508        -0.001656     -0.002025      0.002700
      1.61512      4.86292     18.94555         0.000082     -0.000369      0.000624
      4.77753      8.26789      1.91483         0.000448      0.000733      0.001713
      4.72209      8.20016      9.13436        -0.001843     -0.005903     -0.001113
      4.76583      8.26510     15.85969        -0.000352      0.000089      0.002586
      4.78023      8.25751      5.36415         0.001078      0.001021     -0.003343
      0.06577      0.21433     11.83013        -0.006698     -0.010151     -0.009810
      4.77659      8.26468     19.16365         0.000082      0.000229      0.000768
      1.19377      2.06691      1.66296         0.000239      0.000830      0.000243
      1.18351      2.03968      8.56423        -0.000117      0.001839     -0.001016
      1.16888      2.02044     15.51458        -0.000677     -0.000137     -0.001048
      3.57678      6.19705      5.10148         0.000600      0.001250     -0.000217
      3.55881      6.13166     12.12459        -0.001823     -0.000246      0.000184
      3.57396      6.19077     18.96696         0.000001      0.000216      0.000084
      2.38594      8.27046      1.66326         0.000449      0.000818      0.000501
      7.09696      0.02667      8.54182        -0.002081      0.000183      0.001110
      7.18682      0.01007     15.54623        -0.000370     -0.000651      0.000184
     -2.38631      8.26809      5.09158         0.000714      0.000984      0.000110
     -2.17697      8.24426     12.05108        -0.003028     -0.000017      0.001031
     -2.37740      8.26966     18.95985         0.000182      0.000393      0.000343
      5.96979      6.19677      1.65785         0.000529      0.000803      0.000246
     -3.43649      6.18294      8.51447         0.003578     -0.001357      0.000322
      5.94206      6.22442     15.53689         0.000049      0.000343     -0.000180
      8.35734      2.05351      5.09711         0.000489      0.000654      0.000534
      7.98344      2.26476     12.05046         0.000562     -0.002164      0.001779
      8.35378      2.07097     18.96244         0.000112      0.000385      0.000412
      0.01568      5.51621      6.83676         0.000924      0.000262      0.000150
      0.00816      5.58090     13.85681        -0.000695     -0.000615      0.002286
      0.00289      5.52270     20.69478         0.000575      0.001076      0.000415
      4.75584      2.79081      6.78605        -0.000168      0.002921      0.000449
      4.74206      2.73412     13.78567        -0.000541     -0.000183     -0.000985
      4.77195      2.75012     20.66565        -0.000009      0.000706      0.000313
      4.78063      2.75496      3.38191         0.000998      0.000950      0.000245
      4.75774      2.74648     10.25551         0.000055     -0.000147     -0.000100
      4.77464      2.78413     17.25587         0.000262      0.000551     -0.000326
     -0.00311      5.51638      3.37088         0.000250      0.001563      0.000374
      0.05037      5.44758     10.30853        -0.000029      0.002057      0.001914
     -0.00298      5.49260     17.24486        -0.000242     -0.000029      0.000733
      3.67636      0.25000      1.67281         0.000932      0.000183      0.000376
      3.65641      0.23546      8.59323        -0.001149      0.003686     -0.000093
      3.68310      0.25630     15.51718         0.000507     -0.002160     -0.000619
      1.10738      8.02740      5.13080         0.000889      0.002244      0.001101
      1.17634      8.00242     12.04526        -0.002866      0.000458      0.002306
      1.10587      8.02227     18.95645         0.000227     -0.001083      0.000123
      7.50259      3.05069      1.67297         0.000615      0.001210      0.000372
      7.47941      3.07876      8.56301        -0.000075     -0.001757      0.001027
      7.49145      3.06735     15.49822         0.000928      0.001383     -0.000441
     -2.70705      5.21033      5.10993         0.001062     -0.000258     -0.000691
     -2.73769      5.25492     12.05390         0.001039     -0.001486      0.002388
     -2.72072      5.21557     18.96334         0.001329      0.001281     -0.000026
      3.15537      4.96235      1.67878         0.000035      0.001218      0.000446
      3.16916      5.01244      8.59303         0.000707     -0.002831     -0.000644
      3.14093      4.95252     15.50923        -0.002463      0.001116     -0.000684
      1.61487      3.28979      5.14277         0.000585      0.001353      0.000017
      1.61067      3.21891     11.99625        -0.000589     -0.001829     -0.000482
      1.61680      3.29986     18.95085        -0.000784      0.001272     -0.000185
      4.76947      8.22899      6.34144         0.000822     -0.000227      0.001054
      0.39991      1.04265     12.32647        -0.003372     -0.007843     -0.009477
     -4.76897      8.27221     20.14245         0.000253      0.000440     -0.000640
      4.77774      8.26413      2.89310         0.000592      0.000868      0.000201
      0.10404      0.33803     10.81771        -0.005711     -0.011582     -0.009024
     -4.77494      8.27524     16.83921         0.000162      0.000583      0.000876
      4.37516      7.39000      9.57379        -0.002567     -0.009737     -0.005711
 -----------------------------------------------------------------------------------
    total drift:                                0.002979      0.002767     -0.006592


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70446959 eV

  energy  without entropy=     -941.70446959  energy(sigma->0) =     -941.70446959
 
 d Force = 0.7365781E-04[ 0.723E-04, 0.750E-04]  d Energy = 0.7549359E-04-0.184E-05
 d Force = 0.1301045E-01[ 0.130E-01, 0.130E-01]  d Ewald  = 0.1301217E-01-0.172E-05


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.55957     -4.48354     -0.29949
     -4.48354    -51.63784      0.03421
     -0.29949      0.03421    -49.87781
  FORCES: max atom, RMS     0.015754    0.003528
  FORCE total and by dimension    0.040692    0.011582
  Stress total and by dimension   86.906158   51.637844
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.799E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2589
 eigenvalue spectrum of G is  0.2589  0.2589


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


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

 real space projection operators:
  total allocation   :      61459.30 KBytes
  max/ min on nodes  :       5759.42       4792.87

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.22: real time    7.26


----------------------------------------- Iteration   37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.65

 eigenvalue-minimisations  :  4284
 total energy-change (2. order) :-0.1898780E-04  (-0.1031202E-03)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841533 magnetization 

 Broyden mixing:
  rms(total) = 0.89628E-03    rms(broyden)= 0.89282E-03
  rms(prec ) = 0.90943E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96604755
  -Hartree energ DENC   =    -17320.53497619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94286220
  PAW double counting   =    101777.96880015  -101774.52555561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65797240
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70448892 eV

  energy without entropy =     -941.70448892  energy(sigma->0) =     -941.70448892


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




----------------------------------------- Iteration   37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.70: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.12

 eigenvalue-minimisations  :  4078
 total energy-change (2. order) :-0.2616347E-05  (-0.3019690E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841500 magnetization 

 Broyden mixing:
  rms(total) = 0.34345E-03    rms(broyden)= 0.34227E-03
  rms(prec ) = 0.35965E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0073
  1.0073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96604755
  -Hartree energ DENC   =    -17320.53392146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94280742
  PAW double counting   =    101777.98459979  -101774.54133354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65899667
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70449154 eV

  energy without entropy =     -941.70449154  energy(sigma->0) =     -941.70449154


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




----------------------------------------- Iteration   37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.45
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.85: real time    0.86

 eigenvalue-minimisations  :  2469
 total energy-change (2. order) : 0.2932939E-06  (-0.7910235E-07)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841530 magnetization 

 Broyden mixing:
  rms(total) = 0.20484E-03    rms(broyden)= 0.20470E-03
  rms(prec ) = 0.21560E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6334
  1.0253  2.2415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96604755
  -Hartree energ DENC   =    -17320.53322222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94277047
  PAW double counting   =    101777.97901703  -101774.53574487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65966458
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70449124 eV

  energy without entropy =     -941.70449124  energy(sigma->0) =     -941.70449124


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




----------------------------------------- Iteration   37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.80: real time    0.80

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) : 0.3418245E-07  (-0.6175110E-07)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8841530 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96604755
  -Hartree energ DENC   =    -17320.53266146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94274997
  PAW double counting   =    101777.97115966  -101774.52788596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66020634
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70449121 eV

  energy without entropy =     -941.70449121  energy(sigma->0) =     -941.70449121


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




 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 -71.2507       2 -71.6411       3 -71.5778       4 -71.3779       5 -71.7979
       6 -71.2406       7 -71.2390       8 -71.6272       9 -71.6103      10 -71.4175
      11 -71.7467      12 -71.2556      13 -71.2530      14 -71.5255      15 -71.5878
      16 -71.3830      17 -72.0725      18 -71.2389      19 -71.3376      20 -71.8017
      21 -71.3051      22 -71.2376      23 -71.6535      24 -71.4479      25 -71.3512
      26 -71.7175      27 -71.3150      28 -71.2280      29 -71.7146      30 -71.4313
      31 -71.3385      32 -71.7469      33 -71.3173      34 -71.2399      35 -71.7296
      36 -71.4486      37 -71.4663      38 -71.8189      39 -71.7827      40 -71.6161
      41 -72.0384      42 -71.5169      43 -71.4722      44 -71.7561      45 -71.7433
      46 -71.6226      47 -71.9634      48 -71.5129      49 -71.4710      50 -71.8231
      51 -71.7726      52 -71.5921      53 -72.1139      54 -71.5002      55 -71.4471
      56 -71.8758      57 -71.7092      58 -71.5663      59 -72.1246      60 -71.4860
      61 -71.4420      62 -71.8309      63 -71.6979      64 -71.5632      65 -72.0462
      66 -71.4967      67 -71.4526      68 -71.7813      69 -71.7340      70 -71.5794
      71 -72.0402      72 -71.4910      73 -70.9228      74 -71.5008      75 -71.0874
      76 -71.0888      77 -73.3980      78 -70.9729      79 -44.3500      80 -44.9480
      81 -44.6945      82 -44.4527      83 -45.2548      84 -44.3768      85 -44.3188
      86 -44.7502      87 -44.5227      88 -44.4660      89 -44.9458      90 -44.3792
      91 -44.3207      92 -44.8318      93 -44.5342      94 -44.4528      95 -45.0752
      96 -44.3678      97 -44.8671      98 -44.8942      99 -44.6453     100 -44.7205
     101 -45.0310     102 -44.5665     103 -44.7144     104 -45.0860     105 -44.8094
     106 -44.6207     107 -45.0478     108 -44.7253     109 -86.2861     110 -86.6774
     111 -86.5528     112 -86.4020     113 -86.8784     114 -86.3194     115 -86.2811
     116 -86.6722     117 -86.5622     118 -86.4204     119 -86.8119     120 -86.3305
     121 -86.2894     122 -86.6423     123 -86.5612     124 -86.4188     125 -86.8959
     126 -86.3272     127 -35.8453     128 -36.6897     129 -35.6911     130 -35.6506
     131 -36.2537     132 -35.7146     133 -36.2229
 
 
 
 E-fermi :   2.2561     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2196      2.00000
      3     -36.1966      2.00000
      4     -36.1612      2.00000
      5     -36.1464      2.00000
      6     -36.0855      2.00000
      7     -36.0605      2.00000
      8     -36.0279      2.00000
      9     -35.9756      2.00000
     10     -35.9556      2.00000
     11     -35.9187      2.00000
     12     -35.8778      2.00000
     13     -35.8537      2.00000
     14     -35.8436      2.00000
     15     -35.8218      2.00000
     16     -35.8133      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6602      2.00000
     21     -35.6491      2.00000
     22     -35.5900      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5009      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4432      2.00000
     31     -18.6250      2.00000
     32     -18.5525      2.00000
     33     -18.5353      2.00000
     34     -18.4084      2.00000
     35     -18.3705      2.00000
     36     -18.2973      2.00000
     37     -18.2739      2.00000
     38     -18.2349      2.00000
     39     -18.2329      2.00000
     40     -18.1566      2.00000
     41     -18.1346      2.00000
     42     -18.0878      2.00000
     43     -18.0756      2.00000
     44     -18.0671      2.00000
     45     -18.0112      2.00000
     46     -18.0047      2.00000
     47     -17.9804      2.00000
     48     -17.8987      2.00000
     49     -17.8957      2.00000
     50     -17.6697      2.00000
     51     -17.5608      2.00000
     52     -17.5160      2.00000
     53     -17.5054      2.00000
     54     -17.4723      2.00000
     55     -17.4300      2.00000
     56     -17.4110      2.00000
     57     -17.3944      2.00000
     58     -17.3579      2.00000
     59     -17.3414      2.00000
     60     -17.3190      2.00000
     61     -17.2985      2.00000
     62     -17.2940      2.00000
     63     -17.2820      2.00000
     64     -17.2620      2.00000
     65     -17.2428      2.00000
     66     -17.2357      2.00000
     67     -17.1962      2.00000
     68     -17.1788      2.00000
     69     -17.1743      2.00000
     70     -17.1623      2.00000
     71     -17.1559      2.00000
     72     -17.1496      2.00000
     73     -17.1405      2.00000
     74     -17.1343      2.00000
     75     -17.1184      2.00000
     76     -17.1039      2.00000
     77     -17.0873      2.00000
     78     -17.0797      2.00000
     79     -17.0607      2.00000
     80     -17.0556      2.00000
     81     -17.0514      2.00000
     82     -17.0290      2.00000
     83     -17.0117      2.00000
     84     -17.0113      2.00000
     85     -17.0072      2.00000
     86     -16.9882      2.00000
     87     -16.9804      2.00000
     88     -16.9773      2.00000
     89     -16.9655      2.00000
     90     -16.9630      2.00000
     91     -16.9558      2.00000
     92     -16.9456      2.00000
     93     -16.9410      2.00000
     94     -16.9292      2.00000
     95     -16.9120      2.00000
     96     -16.9026      2.00000
     97     -16.8850      2.00000
     98     -16.8776      2.00000
     99     -16.8709      2.00000
    100     -16.8587      2.00000
    101     -16.8457      2.00000
    102     -16.8421      2.00000
    103     -16.8310      2.00000
    104     -16.8276      2.00000
    105     -16.8179      2.00000
    106     -16.8099      2.00000
    107     -16.8021      2.00000
    108     -16.7889      2.00000
    109     -16.7807      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7385      2.00000
    113     -16.7172      2.00000
    114     -16.7155      2.00000
    115     -16.7132      2.00000
    116     -16.7076      2.00000
    117     -16.6935      2.00000
    118     -16.6907      2.00000
    119     -16.6737      2.00000
    120     -16.6613      2.00000
    121     -16.6462      2.00000
    122     -16.6329      2.00000
    123     -16.6132      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5896      2.00000
    127     -16.5795      2.00000
    128     -16.5760      2.00000
    129     -16.5558      2.00000
    130     -16.5540      2.00000
    131     -16.5400      2.00000
    132     -16.5019      2.00000
    133     -16.5002      2.00000
    134     -16.4687      2.00000
    135     -16.4309      2.00000
    136     -16.4305      2.00000
    137     -16.4131      2.00000
    138     -16.3657      2.00000
    139     -16.3572      2.00000
    140     -15.7479      2.00000
    141     -15.6809      2.00000
    142     -15.6698      2.00000
    143     -15.6375      2.00000
    144     -15.5588      2.00000
    145     -15.5039      2.00000
    146     -15.4703      2.00000
    147     -15.4626      2.00000
    148     -15.4396      2.00000
    149     -15.4380      2.00000
    150     -15.4124      2.00000
    151     -15.3826      2.00000
    152     -15.3509      2.00000
    153     -15.3476      2.00000
    154     -15.3456      2.00000
    155     -15.3342      2.00000
    156     -15.3278      2.00000
    157     -15.2939      2.00000
    158     -15.2734      2.00000
    159     -15.2675      2.00000
    160     -15.2379      2.00000
    161     -15.2067      2.00000
    162     -15.1934      2.00000
    163     -15.1902      2.00000
    164     -15.1852      2.00000
    165     -15.1830      2.00000
    166     -15.1623      2.00000
    167     -15.1457      2.00000
    168     -15.1341      2.00000
    169     -15.1278      2.00000
    170     -15.1191      2.00000
    171     -15.1024      2.00000
    172     -15.0997      2.00000
    173     -15.0781      2.00000
    174     -15.0703      2.00000
    175     -15.0698      2.00000
    176     -15.0217      2.00000
    177     -15.0067      2.00000
    178     -15.0048      2.00000
    179     -14.9856      2.00000
    180     -14.9764      2.00000
    181     -14.9725      2.00000
    182     -14.9432      2.00000
    183     -14.9387      2.00000
    184     -14.9331      2.00000
    185     -14.9293      2.00000
    186     -14.9038      2.00000
    187     -14.8791      2.00000
    188     -14.8727      2.00000
    189     -14.8417      2.00000
    190     -14.8392      2.00000
    191     -14.8373      2.00000
    192     -14.7762      2.00000
    193     -14.7718      2.00000
    194     -14.7565      2.00000
    195     -14.6567      2.00000
    196     -14.6414      2.00000
    197     -14.5368      2.00000
    198     -14.4707      2.00000
    199      -6.1897      2.00000
    200      -5.4865      2.00000
    201      -5.2167      2.00000
    202      -5.1764      2.00000
    203      -5.1632      2.00000
    204      -5.1039      2.00000
    205      -5.0172      2.00000
    206      -4.9980      2.00000
    207      -4.9575      2.00000
    208      -4.9083      2.00000
    209      -4.8971      2.00000
    210      -4.8267      2.00000
    211      -4.7769      2.00000
    212      -4.7623      2.00000
    213      -4.6779      2.00000
    214      -4.6713      2.00000
    215      -4.6572      2.00000
    216      -4.6038      2.00000
    217      -4.6024      2.00000
    218      -3.3592      2.00000
    219      -3.3206      2.00000
    220      -3.2835      2.00000
    221      -3.2363      2.00000
    222      -3.1514      2.00000
    223      -3.1008      2.00000
    224      -3.0837      2.00000
    225      -3.0532      2.00000
    226      -3.0512      2.00000
    227      -2.9799      2.00000
    228      -2.9668      2.00000
    229      -2.9569      2.00000
    230      -2.9287      2.00000
    231      -2.9171      2.00000
    232      -2.8986      2.00000
    233      -2.8752      2.00000
    234      -2.8577      2.00000
    235      -2.8524      2.00000
    236      -2.8343      2.00000
    237      -2.8123      2.00000
    238      -2.7974      2.00000
    239      -2.7843      2.00000
    240      -2.7755      2.00000
    241      -2.7657      2.00000
    242      -2.7515      2.00000
    243      -2.7286      2.00000
    244      -2.7115      2.00000
    245      -2.6759      2.00000
    246      -2.6602      2.00000
    247      -2.6439      2.00000
    248      -2.6380      2.00000
    249      -2.6262      2.00000
    250      -2.6172      2.00000
    251      -2.5993      2.00000
    252      -2.5936      2.00000
    253      -2.5502      2.00000
    254      -2.5265      2.00000
    255      -2.5157      2.00000
    256      -2.5115      2.00000
    257      -2.4940      2.00000
    258      -2.4752      2.00000
    259      -2.4626      2.00000
    260      -2.4536      2.00000
    261      -2.3981      2.00000
    262      -2.3836      2.00000
    263      -2.3722      2.00000
    264      -2.3584      2.00000
    265      -2.3528      2.00000
    266      -2.3258      2.00000
    267      -2.3076      2.00000
    268      -2.2946      2.00000
    269      -2.2877      2.00000
    270      -2.2087      2.00000
    271      -2.2041      2.00000
    272      -2.1985      2.00000
    273      -2.1786      2.00000
    274      -2.1747      2.00000
    275      -2.1724      2.00000
    276      -1.9474      2.00000
    277      -1.6404      2.00000
    278      -1.3339      2.00000
    279      -1.2596      2.00000
    280      -1.2421      2.00000
    281      -1.0770      2.00000
    282      -1.0638      2.00000
    283      -1.0099      2.00000
    284      -0.9574      2.00000
    285      -0.9195      2.00000
    286      -0.9152      2.00000
    287      -0.8833      2.00000
    288      -0.8658      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7606      2.00000
    292      -0.7506      2.00000
    293      -0.7173      2.00000
    294      -0.7123      2.00000
    295      -0.6771      2.00000
    296      -0.6503      2.00000
    297      -0.6422      2.00000
    298      -0.6261      2.00000
    299      -0.6086      2.00000
    300      -0.5888      2.00000
    301      -0.5740      2.00000
    302      -0.5642      2.00000
    303      -0.5541      2.00000
    304      -0.5366      2.00000
    305      -0.5184      2.00000
    306      -0.4949      2.00000
    307      -0.4546      2.00000
    308      -0.4363      2.00000
    309      -0.4127      2.00000
    310      -0.4062      2.00000
    311      -0.4016      2.00000
    312      -0.3899      2.00000
    313      -0.3856      2.00000
    314      -0.3763      2.00000
    315      -0.3705      2.00000
    316      -0.3511      2.00000
    317      -0.3205      2.00000
    318      -0.3101      2.00000
    319      -0.2946      2.00000
    320      -0.2838      2.00000
    321      -0.2682      2.00000
    322      -0.2595      2.00000
    323      -0.2312      2.00000
    324      -0.2268      2.00000
    325      -0.1931      2.00000
    326      -0.1845      2.00000
    327      -0.1360      2.00000
    328      -0.1295      2.00000
    329      -0.1202      2.00000
    330      -0.1131      2.00000
    331      -0.1022      2.00000
    332      -0.0966      2.00000
    333      -0.0757      2.00000
    334      -0.0635      2.00000
    335      -0.0360      2.00000
    336      -0.0069      2.00000
    337       0.0008      2.00000
    338       0.0213      2.00000
    339       0.0595      2.00000
    340       0.0711      2.00000
    341       0.0912      2.00000
    342       0.1461      2.00000
    343       0.1547      2.00000
    344       0.1623      2.00000
    345       0.1743      2.00000
    346       0.2077      2.00000
    347       0.2205      2.00000
    348       0.2274      2.00000
    349       0.2612      2.00000
    350       0.2660      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2827      2.00000
    354       0.3082      2.00000
    355       0.3605      2.00000
    356       0.3667      2.00000
    357       0.3739      2.00000
    358       0.3898      2.00000
    359       0.3997      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4443      2.00000
    363       0.5065      2.00000
    364       0.5102      2.00000
    365       0.5558      2.00000
    366       0.6335      2.00000
    367       0.6364      2.00000
    368       0.7345      2.00000
    369       0.7666      2.00000
    370       0.7898      2.00000
    371       0.8847      2.00000
    372       0.9078      2.00000
    373       0.9266      2.00000
    374       0.9809      2.00000
    375       0.9977      2.00000
    376       1.0059      2.00000
    377       1.0259      2.00000
    378       1.0330      2.00000
    379       1.0627      2.00000
    380       1.0634      2.00000
    381       1.0899      2.00000
    382       1.1086      2.00000
    383       1.1326      2.00000
    384       1.1545      2.00000
    385       1.1656      2.00000
    386       1.1726      2.00000
    387       1.1886      2.00000
    388       1.1972      2.00000
    389       1.2067      2.00000
    390       1.2293      2.00000
    391       1.2494      2.00000
    392       1.2777      2.00000
    393       1.2817      2.00000
    394       1.3007      2.00000
    395       1.3063      2.00000
    396       1.3091      2.00000
    397       1.3310      2.00000
    398       1.3598      2.00000
    399       1.3971      2.00000
    400       1.4119      2.00000
    401       1.4253      2.00000
    402       1.4381      2.00000
    403       1.4473      2.00000
    404       1.4674      2.00000
    405       1.4700      2.00000
    406       1.4756      2.00000
    407       1.4967      2.00000
    408       1.5107      2.00000
    409       1.5199      2.00000
    410       1.5575      2.00000
    411       1.5651      2.00000
    412       1.5743      2.00000
    413       1.6015      2.00000
    414       1.6108      2.00000
    415       1.6206      2.00000
    416       1.6386      2.00000
    417       1.6583      2.00000
    418       1.6862      2.00000
    419       1.7053      2.00000
    420       1.7229      2.00000
    421       1.7264      2.00000
    422       1.7563      2.00000
    423       1.7623      2.00000
    424       1.8231      2.00000
    425       1.8296      2.00000
    426       1.8434      2.00000
    427       1.8982      2.00000
    428       1.8992      2.00000
    429       1.9250      2.00000
    430       1.9747      2.00000
    431       1.9811      2.00000
    432       1.9944      2.00000
    433       7.0306      0.00000
    434       7.6763      0.00000
    435       7.7366      0.00000
    436       8.1220      0.00000
    437       8.1596      0.00000
    438       8.2572      0.00000
    439       8.3523      0.00000
    440       8.4157      0.00000
    441       8.4309      0.00000
    442       8.4875      0.00000
    443       8.5136      0.00000
    444       8.5513      0.00000
    445       8.5682      0.00000
    446       8.5923      0.00000
    447       8.6108      0.00000
    448       8.6432      0.00000
    449       8.7008      0.00000
    450       8.7081      0.00000
    451       8.7349      0.00000
    452       8.7501      0.00000
    453       8.7718      0.00000
    454       8.8051      0.00000
    455       8.8397      0.00000
    456       8.8546      0.00000
    457       8.8816      0.00000
    458       8.8910      0.00000
    459       8.9212      0.00000
    460       8.9288      0.00000
    461       8.9330      0.00000
    462       8.9381      0.00000
    463       8.9637      0.00000
    464       8.9711      0.00000
    465       8.9878      0.00000
    466       8.9965      0.00000
    467       9.0314      0.00000
    468       9.0480      0.00000
    469       9.0731      0.00000
    470       9.1041      0.00000
    471       9.1334      0.00000
    472       9.1785      0.00000
    473       9.1909      0.00000
    474       9.2103      0.00000
    475       9.2153      0.00000
    476       9.2274      0.00000
    477       9.2322      0.00000
    478       9.2608      0.00000
    479       9.2716      0.00000
    480       9.2904      0.00000
    481       9.2972      0.00000
    482       9.3036      0.00000
    483       9.3129      0.00000
    484       9.3267      0.00000
    485       9.3555      0.00000
    486       9.3812      0.00000
    487       9.3887      0.00000
    488       9.4179      0.00000
    489       9.4307      0.00000
    490       9.4423      0.00000
    491       9.4625      0.00000
    492       9.4669      0.00000
    493       9.4789      0.00000
    494       9.4820      0.00000
    495       9.5046      0.00000
    496       9.5160      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5613      0.00000
    500       9.5847      0.00000
    501       9.6119      0.00000
    502       9.6162      0.00000
    503       9.6248      0.00000
    504       9.6380      0.00000
    505       9.6527      0.00000
    506       9.6623      0.00000
    507       9.6766      0.00000
    508       9.6783      0.00000
    509       9.6887      0.00000
    510       9.7168      0.00000
    511       9.7210      0.00000
    512       9.7321      0.00000
    513       9.7601      0.00000
    514       9.7627      0.00000
    515       9.7792      0.00000
    516       9.7964      0.00000
    517       9.8033      0.00000
    518       9.8073      0.00000
    519       9.8280      0.00000
    520       9.8439      0.00000
    521       9.8486      0.00000
    522       9.8666      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2196      2.00000
      3     -36.1966      2.00000
      4     -36.1612      2.00000
      5     -36.1464      2.00000
      6     -36.0855      2.00000
      7     -36.0605      2.00000
      8     -36.0279      2.00000
      9     -35.9756      2.00000
     10     -35.9556      2.00000
     11     -35.9187      2.00000
     12     -35.8778      2.00000
     13     -35.8537      2.00000
     14     -35.8436      2.00000
     15     -35.8218      2.00000
     16     -35.8133      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6602      2.00000
     21     -35.6491      2.00000
     22     -35.5900      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5009      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4432      2.00000
     31     -18.6547      2.00000
     32     -18.5732      2.00000
     33     -18.4968      2.00000
     34     -18.4366      2.00000
     35     -18.3560      2.00000
     36     -18.3235      2.00000
     37     -18.2688      2.00000
     38     -18.2408      2.00000
     39     -18.2003      2.00000
     40     -18.1614      2.00000
     41     -18.1042      2.00000
     42     -18.0825      2.00000
     43     -18.0667      2.00000
     44     -18.0513      2.00000
     45     -18.0286      2.00000
     46     -18.0072      2.00000
     47     -17.9754      2.00000
     48     -17.9199      2.00000
     49     -17.8665      2.00000
     50     -17.6248      2.00000
     51     -17.5950      2.00000
     52     -17.5040      2.00000
     53     -17.4855      2.00000
     54     -17.4649      2.00000
     55     -17.4482      2.00000
     56     -17.4290      2.00000
     57     -17.3841      2.00000
     58     -17.3615      2.00000
     59     -17.3305      2.00000
     60     -17.3177      2.00000
     61     -17.3099      2.00000
     62     -17.2782      2.00000
     63     -17.2697      2.00000
     64     -17.2552      2.00000
     65     -17.2356      2.00000
     66     -17.2256      2.00000
     67     -17.2102      2.00000
     68     -17.2048      2.00000
     69     -17.1794      2.00000
     70     -17.1638      2.00000
     71     -17.1576      2.00000
     72     -17.1506      2.00000
     73     -17.1422      2.00000
     74     -17.1335      2.00000
     75     -17.1199      2.00000
     76     -17.1153      2.00000
     77     -17.1066      2.00000
     78     -17.0794      2.00000
     79     -17.0678      2.00000
     80     -17.0591      2.00000
     81     -17.0558      2.00000
     82     -17.0331      2.00000
     83     -17.0295      2.00000
     84     -17.0167      2.00000
     85     -17.0038      2.00000
     86     -16.9901      2.00000
     87     -16.9843      2.00000
     88     -16.9802      2.00000
     89     -16.9711      2.00000
     90     -16.9628      2.00000
     91     -16.9520      2.00000
     92     -16.9432      2.00000
     93     -16.9370      2.00000
     94     -16.9291      2.00000
     95     -16.9184      2.00000
     96     -16.9021      2.00000
     97     -16.8909      2.00000
     98     -16.8810      2.00000
     99     -16.8598      2.00000
    100     -16.8473      2.00000
    101     -16.8440      2.00000
    102     -16.8386      2.00000
    103     -16.8372      2.00000
    104     -16.8243      2.00000
    105     -16.8206      2.00000
    106     -16.8102      2.00000
    107     -16.8010      2.00000
    108     -16.7746      2.00000
    109     -16.7695      2.00000
    110     -16.7660      2.00000
    111     -16.7515      2.00000
    112     -16.7421      2.00000
    113     -16.7339      2.00000
    114     -16.7255      2.00000
    115     -16.7185      2.00000
    116     -16.7148      2.00000
    117     -16.7055      2.00000
    118     -16.6829      2.00000
    119     -16.6664      2.00000
    120     -16.6557      2.00000
    121     -16.6311      2.00000
    122     -16.6285      2.00000
    123     -16.6109      2.00000
    124     -16.6065      2.00000
    125     -16.6016      2.00000
    126     -16.5880      2.00000
    127     -16.5852      2.00000
    128     -16.5735      2.00000
    129     -16.5598      2.00000
    130     -16.5511      2.00000
    131     -16.5387      2.00000
    132     -16.5147      2.00000
    133     -16.4876      2.00000
    134     -16.4746      2.00000
    135     -16.4447      2.00000
    136     -16.4161      2.00000
    137     -16.3974      2.00000
    138     -16.3788      2.00000
    139     -16.3605      2.00000
    140     -15.7446      2.00000
    141     -15.6901      2.00000
    142     -15.6730      2.00000
    143     -15.5996      2.00000
    144     -15.5510      2.00000
    145     -15.5133      2.00000
    146     -15.4943      2.00000
    147     -15.4765      2.00000
    148     -15.4367      2.00000
    149     -15.4171      2.00000
    150     -15.4092      2.00000
    151     -15.3907      2.00000
    152     -15.3780      2.00000
    153     -15.3565      2.00000
    154     -15.3382      2.00000
    155     -15.3246      2.00000
    156     -15.3132      2.00000
    157     -15.2879      2.00000
    158     -15.2746      2.00000
    159     -15.2606      2.00000
    160     -15.2369      2.00000
    161     -15.2206      2.00000
    162     -15.2155      2.00000
    163     -15.2006      2.00000
    164     -15.1891      2.00000
    165     -15.1796      2.00000
    166     -15.1559      2.00000
    167     -15.1517      2.00000
    168     -15.1447      2.00000
    169     -15.1283      2.00000
    170     -15.1209      2.00000
    171     -15.0975      2.00000
    172     -15.0815      2.00000
    173     -15.0709      2.00000
    174     -15.0641      2.00000
    175     -15.0597      2.00000
    176     -15.0516      2.00000
    177     -15.0260      2.00000
    178     -15.0138      2.00000
    179     -15.0074      2.00000
    180     -14.9803      2.00000
    181     -14.9651      2.00000
    182     -14.9565      2.00000
    183     -14.9408      2.00000
    184     -14.9274      2.00000
    185     -14.9010      2.00000
    186     -14.8981      2.00000
    187     -14.8775      2.00000
    188     -14.8656      2.00000
    189     -14.8431      2.00000
    190     -14.8387      2.00000
    191     -14.8048      2.00000
    192     -14.7853      2.00000
    193     -14.7691      2.00000
    194     -14.7476      2.00000
    195     -14.6421      2.00000
    196     -14.6314      2.00000
    197     -14.5257      2.00000
    198     -14.4751      2.00000
    199      -6.2003      2.00000
    200      -5.3760      2.00000
    201      -5.2773      2.00000
    202      -5.1909      2.00000
    203      -5.1268      2.00000
    204      -5.0487      2.00000
    205      -5.0295      2.00000
    206      -4.9995      2.00000
    207      -4.9503      2.00000
    208      -4.9147      2.00000
    209      -4.9071      2.00000
    210      -4.8248      2.00000
    211      -4.8025      2.00000
    212      -4.7801      2.00000
    213      -4.7150      2.00000
    214      -4.6852      2.00000
    215      -4.6670      2.00000
    216      -4.6148      2.00000
    217      -4.5473      2.00000
    218      -3.5733      2.00000
    219      -3.4372      2.00000
    220      -3.3345      2.00000
    221      -3.2509      2.00000
    222      -3.1604      2.00000
    223      -3.1492      2.00000
    224      -3.1209      2.00000
    225      -3.1049      2.00000
    226      -3.0730      2.00000
    227      -3.0298      2.00000
    228      -3.0027      2.00000
    229      -2.9778      2.00000
    230      -2.9753      2.00000
    231      -2.9500      2.00000
    232      -2.9216      2.00000
    233      -2.9075      2.00000
    234      -2.8720      2.00000
    235      -2.8445      2.00000
    236      -2.8271      2.00000
    237      -2.8134      2.00000
    238      -2.7986      2.00000
    239      -2.7667      2.00000
    240      -2.7604      2.00000
    241      -2.7509      2.00000
    242      -2.7409      2.00000
    243      -2.7177      2.00000
    244      -2.7044      2.00000
    245      -2.6830      2.00000
    246      -2.6694      2.00000
    247      -2.6478      2.00000
    248      -2.6219      2.00000
    249      -2.6100      2.00000
    250      -2.6028      2.00000
    251      -2.5845      2.00000
    252      -2.5599      2.00000
    253      -2.5433      2.00000
    254      -2.5314      2.00000
    255      -2.5193      2.00000
    256      -2.5150      2.00000
    257      -2.4950      2.00000
    258      -2.4497      2.00000
    259      -2.4315      2.00000
    260      -2.4010      2.00000
    261      -2.3888      2.00000
    262      -2.3831      2.00000
    263      -2.3663      2.00000
    264      -2.3319      2.00000
    265      -2.3115      2.00000
    266      -2.2879      2.00000
    267      -2.2647      2.00000
    268      -2.2430      2.00000
    269      -2.2279      2.00000
    270      -2.2216      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1260      2.00000
    274      -2.0991      2.00000
    275      -2.0663      2.00000
    276      -1.9475      2.00000
    277      -1.6343      2.00000
    278      -1.3118      2.00000
    279      -1.1958      2.00000
    280      -1.0785      2.00000
    281      -1.0684      2.00000
    282      -1.0144      2.00000
    283      -0.9716      2.00000
    284      -0.9457      2.00000
    285      -0.9171      2.00000
    286      -0.8673      2.00000
    287      -0.8256      2.00000
    288      -0.8104      2.00000
    289      -0.8086      2.00000
    290      -0.7737      2.00000
    291      -0.7690      2.00000
    292      -0.7421      2.00000
    293      -0.7169      2.00000
    294      -0.7115      2.00000
    295      -0.6754      2.00000
    296      -0.6642      2.00000
    297      -0.6581      2.00000
    298      -0.6315      2.00000
    299      -0.6153      2.00000
    300      -0.6028      2.00000
    301      -0.5898      2.00000
    302      -0.5739      2.00000
    303      -0.5536      2.00000
    304      -0.5284      2.00000
    305      -0.5128      2.00000
    306      -0.4888      2.00000
    307      -0.4830      2.00000
    308      -0.4538      2.00000
    309      -0.4456      2.00000
    310      -0.4233      2.00000
    311      -0.3953      2.00000
    312      -0.3945      2.00000
    313      -0.3686      2.00000
    314      -0.3657      2.00000
    315      -0.3552      2.00000
    316      -0.3288      2.00000
    317      -0.3206      2.00000
    318      -0.3144      2.00000
    319      -0.3047      2.00000
    320      -0.2951      2.00000
    321      -0.2627      2.00000
    322      -0.2436      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2178      2.00000
    326      -0.2052      2.00000
    327      -0.1795      2.00000
    328      -0.1590      2.00000
    329      -0.1523      2.00000
    330      -0.1332      2.00000
    331      -0.1267      2.00000
    332      -0.1070      2.00000
    333      -0.0750      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0031      2.00000
    338       0.0111      2.00000
    339       0.0332      2.00000
    340       0.0415      2.00000
    341       0.0531      2.00000
    342       0.0803      2.00000
    343       0.0923      2.00000
    344       0.1123      2.00000
    345       0.1516      2.00000
    346       0.1569      2.00000
    347       0.1955      2.00000
    348       0.2056      2.00000
    349       0.2172      2.00000
    350       0.2309      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2918      2.00000
    354       0.3219      2.00000
    355       0.3274      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4134      2.00000
    359       0.4464      2.00000
    360       0.4608      2.00000
    361       0.4761      2.00000
    362       0.5141      2.00000
    363       0.5352      2.00000
    364       0.5710      2.00000
    365       0.6214      2.00000
    366       0.6712      2.00000
    367       0.6902      2.00000
    368       0.7060      2.00000
    369       0.7121      2.00000
    370       0.7404      2.00000
    371       0.8228      2.00000
    372       0.8966      2.00000
    373       0.9174      2.00000
    374       0.9533      2.00000
    375       0.9809      2.00000
    376       0.9852      2.00000
    377       1.0444      2.00000
    378       1.0657      2.00000
    379       1.0671      2.00000
    380       1.0872      2.00000
    381       1.1112      2.00000
    382       1.1211      2.00000
    383       1.1333      2.00000
    384       1.1681      2.00000
    385       1.1952      2.00000
    386       1.2108      2.00000
    387       1.2174      2.00000
    388       1.2363      2.00000
    389       1.2473      2.00000
    390       1.2621      2.00000
    391       1.2702      2.00000
    392       1.2813      2.00000
    393       1.2951      2.00000
    394       1.3165      2.00000
    395       1.3204      2.00000
    396       1.3271      2.00000
    397       1.3477      2.00000
    398       1.3681      2.00000
    399       1.3921      2.00000
    400       1.4021      2.00000
    401       1.4071      2.00000
    402       1.4229      2.00000
    403       1.4408      2.00000
    404       1.4517      2.00000
    405       1.4593      2.00000
    406       1.4595      2.00000
    407       1.4841      2.00000
    408       1.4985      2.00000
    409       1.5068      2.00000
    410       1.5146      2.00000
    411       1.5557      2.00000
    412       1.5595      2.00000
    413       1.5818      2.00000
    414       1.5849      2.00000
    415       1.6000      2.00000
    416       1.6145      2.00000
    417       1.6239      2.00000
    418       1.6446      2.00000
    419       1.6766      2.00000
    420       1.7072      2.00000
    421       1.7219      2.00000
    422       1.7418      2.00000
    423       1.7467      2.00000
    424       1.7598      2.00000
    425       1.7672      2.00000
    426       1.7978      2.00000
    427       1.8282      2.00000
    428       1.8819      2.00000
    429       1.9217      2.00000
    430       1.9327      2.00000
    431       1.9938      2.00000
    432       2.0284      2.00000
    433       7.6123      0.00000
    434       7.9576      0.00000
    435       8.0494      0.00000
    436       8.1075      0.00000
    437       8.1916      0.00000
    438       8.2181      0.00000
    439       8.2924      0.00000
    440       8.3913      0.00000
    441       8.4104      0.00000
    442       8.4513      0.00000
    443       8.4768      0.00000
    444       8.5128      0.00000
    445       8.5442      0.00000
    446       8.5987      0.00000
    447       8.6070      0.00000
    448       8.6458      0.00000
    449       8.6526      0.00000
    450       8.6724      0.00000
    451       8.7013      0.00000
    452       8.7512      0.00000
    453       8.7705      0.00000
    454       8.8011      0.00000
    455       8.8064      0.00000
    456       8.8203      0.00000
    457       8.8477      0.00000
    458       8.8656      0.00000
    459       8.8876      0.00000
    460       8.9161      0.00000
    461       8.9211      0.00000
    462       8.9686      0.00000
    463       8.9874      0.00000
    464       9.0001      0.00000
    465       9.0178      0.00000
    466       9.0540      0.00000
    467       9.0788      0.00000
    468       9.0879      0.00000
    469       9.1093      0.00000
    470       9.1220      0.00000
    471       9.1494      0.00000
    472       9.1517      0.00000
    473       9.1606      0.00000
    474       9.1722      0.00000
    475       9.2026      0.00000
    476       9.2123      0.00000
    477       9.2423      0.00000
    478       9.2525      0.00000
    479       9.2619      0.00000
    480       9.2794      0.00000
    481       9.2889      0.00000
    482       9.2910      0.00000
    483       9.3060      0.00000
    484       9.3276      0.00000
    485       9.3451      0.00000
    486       9.3587      0.00000
    487       9.3632      0.00000
    488       9.3814      0.00000
    489       9.3914      0.00000
    490       9.4087      0.00000
    491       9.4301      0.00000
    492       9.4383      0.00000
    493       9.4472      0.00000
    494       9.4656      0.00000
    495       9.4978      0.00000
    496       9.5020      0.00000
    497       9.5196      0.00000
    498       9.5379      0.00000
    499       9.5425      0.00000
    500       9.5665      0.00000
    501       9.5759      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5969      0.00000
    505       9.6167      0.00000
    506       9.6316      0.00000
    507       9.6474      0.00000
    508       9.6593      0.00000
    509       9.6703      0.00000
    510       9.6768      0.00000
    511       9.6913      0.00000
    512       9.7031      0.00000
    513       9.7108      0.00000
    514       9.7360      0.00000
    515       9.7504      0.00000
    516       9.7601      0.00000
    517       9.7923      0.00000
    518       9.8093      0.00000
    519       9.8196      0.00000
    520       9.8319      0.00000
    521       9.8509      0.00000
    522       9.8689      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2196      2.00000
      3     -36.1966      2.00000
      4     -36.1612      2.00000
      5     -36.1464      2.00000
      6     -36.0855      2.00000
      7     -36.0605      2.00000
      8     -36.0279      2.00000
      9     -35.9756      2.00000
     10     -35.9556      2.00000
     11     -35.9187      2.00000
     12     -35.8778      2.00000
     13     -35.8537      2.00000
     14     -35.8436      2.00000
     15     -35.8218      2.00000
     16     -35.8133      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6602      2.00000
     21     -35.6491      2.00000
     22     -35.5900      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5009      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4432      2.00000
     31     -18.6531      2.00000
     32     -18.5401      2.00000
     33     -18.5320      2.00000
     34     -18.4251      2.00000
     35     -18.3790      2.00000
     36     -18.3195      2.00000
     37     -18.2568      2.00000
     38     -18.2509      2.00000
     39     -18.1978      2.00000
     40     -18.1670      2.00000
     41     -18.0977      2.00000
     42     -18.0841      2.00000
     43     -18.0660      2.00000
     44     -18.0555      2.00000
     45     -18.0287      2.00000
     46     -18.0032      2.00000
     47     -17.9762      2.00000
     48     -17.9274      2.00000
     49     -17.8653      2.00000
     50     -17.6054      2.00000
     51     -17.5748      2.00000
     52     -17.5172      2.00000
     53     -17.4987      2.00000
     54     -17.4443      2.00000
     55     -17.4235      2.00000
     56     -17.4133      2.00000
     57     -17.4076      2.00000
     58     -17.3615      2.00000
     59     -17.3565      2.00000
     60     -17.3272      2.00000
     61     -17.3173      2.00000
     62     -17.2946      2.00000
     63     -17.2638      2.00000
     64     -17.2529      2.00000
     65     -17.2365      2.00000
     66     -17.2210      2.00000
     67     -17.2130      2.00000
     68     -17.2063      2.00000
     69     -17.1982      2.00000
     70     -17.1629      2.00000
     71     -17.1512      2.00000
     72     -17.1424      2.00000
     73     -17.1354      2.00000
     74     -17.1215      2.00000
     75     -17.1191      2.00000
     76     -17.1096      2.00000
     77     -17.0956      2.00000
     78     -17.0897      2.00000
     79     -17.0759      2.00000
     80     -17.0672      2.00000
     81     -17.0444      2.00000
     82     -17.0390      2.00000
     83     -17.0310      2.00000
     84     -17.0186      2.00000
     85     -17.0054      2.00000
     86     -17.0001      2.00000
     87     -16.9914      2.00000
     88     -16.9802      2.00000
     89     -16.9680      2.00000
     90     -16.9641      2.00000
     91     -16.9482      2.00000
     92     -16.9462      2.00000
     93     -16.9336      2.00000
     94     -16.9255      2.00000
     95     -16.9132      2.00000
     96     -16.8956      2.00000
     97     -16.8913      2.00000
     98     -16.8849      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8434      2.00000
    102     -16.8417      2.00000
    103     -16.8365      2.00000
    104     -16.8268      2.00000
    105     -16.8162      2.00000
    106     -16.8108      2.00000
    107     -16.7970      2.00000
    108     -16.7730      2.00000
    109     -16.7665      2.00000
    110     -16.7534      2.00000
    111     -16.7486      2.00000
    112     -16.7429      2.00000
    113     -16.7327      2.00000
    114     -16.7209      2.00000
    115     -16.7148      2.00000
    116     -16.7096      2.00000
    117     -16.7036      2.00000
    118     -16.6937      2.00000
    119     -16.6765      2.00000
    120     -16.6524      2.00000
    121     -16.6391      2.00000
    122     -16.6276      2.00000
    123     -16.6161      2.00000
    124     -16.6052      2.00000
    125     -16.5958      2.00000
    126     -16.5916      2.00000
    127     -16.5851      2.00000
    128     -16.5680      2.00000
    129     -16.5551      2.00000
    130     -16.5529      2.00000
    131     -16.5366      2.00000
    132     -16.5139      2.00000
    133     -16.4931      2.00000
    134     -16.4706      2.00000
    135     -16.4431      2.00000
    136     -16.4104      2.00000
    137     -16.3995      2.00000
    138     -16.3850      2.00000
    139     -16.3557      2.00000
    140     -15.7272      2.00000
    141     -15.6800      2.00000
    142     -15.6665      2.00000
    143     -15.6113      2.00000
    144     -15.5543      2.00000
    145     -15.5067      2.00000
    146     -15.4917      2.00000
    147     -15.4884      2.00000
    148     -15.4482      2.00000
    149     -15.4326      2.00000
    150     -15.4269      2.00000
    151     -15.3862      2.00000
    152     -15.3611      2.00000
    153     -15.3587      2.00000
    154     -15.3440      2.00000
    155     -15.3345      2.00000
    156     -15.3141      2.00000
    157     -15.2844      2.00000
    158     -15.2775      2.00000
    159     -15.2625      2.00000
    160     -15.2290      2.00000
    161     -15.2145      2.00000
    162     -15.2123      2.00000
    163     -15.1938      2.00000
    164     -15.1874      2.00000
    165     -15.1841      2.00000
    166     -15.1612      2.00000
    167     -15.1534      2.00000
    168     -15.1435      2.00000
    169     -15.1228      2.00000
    170     -15.1162      2.00000
    171     -15.1068      2.00000
    172     -15.0848      2.00000
    173     -15.0665      2.00000
    174     -15.0633      2.00000
    175     -15.0572      2.00000
    176     -15.0557      2.00000
    177     -15.0167      2.00000
    178     -15.0151      2.00000
    179     -15.0070      2.00000
    180     -14.9769      2.00000
    181     -14.9666      2.00000
    182     -14.9534      2.00000
    183     -14.9435      2.00000
    184     -14.9219      2.00000
    185     -14.9033      2.00000
    186     -14.9022      2.00000
    187     -14.8801      2.00000
    188     -14.8612      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8033      2.00000
    192     -14.7819      2.00000
    193     -14.7726      2.00000
    194     -14.7456      2.00000
    195     -14.6424      2.00000
    196     -14.6318      2.00000
    197     -14.5259      2.00000
    198     -14.4751      2.00000
    199      -6.1976      2.00000
    200      -5.3659      2.00000
    201      -5.2763      2.00000
    202      -5.2113      2.00000
    203      -5.1309      2.00000
    204      -5.0458      2.00000
    205      -5.0198      2.00000
    206      -4.9975      2.00000
    207      -4.9458      2.00000
    208      -4.9198      2.00000
    209      -4.9100      2.00000
    210      -4.8183      2.00000
    211      -4.8025      2.00000
    212      -4.7801      2.00000
    213      -4.7088      2.00000
    214      -4.6877      2.00000
    215      -4.6690      2.00000
    216      -4.6177      2.00000
    217      -4.5489      2.00000
    218      -3.5584      2.00000
    219      -3.4034      2.00000
    220      -3.2913      2.00000
    221      -3.2582      2.00000
    222      -3.1877      2.00000
    223      -3.1513      2.00000
    224      -3.1349      2.00000
    225      -3.1119      2.00000
    226      -3.0729      2.00000
    227      -3.0371      2.00000
    228      -3.0105      2.00000
    229      -2.9776      2.00000
    230      -2.9681      2.00000
    231      -2.9650      2.00000
    232      -2.9557      2.00000
    233      -2.9176      2.00000
    234      -2.8855      2.00000
    235      -2.8781      2.00000
    236      -2.8316      2.00000
    237      -2.8071      2.00000
    238      -2.7940      2.00000
    239      -2.7684      2.00000
    240      -2.7580      2.00000
    241      -2.7411      2.00000
    242      -2.7228      2.00000
    243      -2.7151      2.00000
    244      -2.7053      2.00000
    245      -2.6885      2.00000
    246      -2.6834      2.00000
    247      -2.6613      2.00000
    248      -2.6401      2.00000
    249      -2.6281      2.00000
    250      -2.5988      2.00000
    251      -2.5826      2.00000
    252      -2.5517      2.00000
    253      -2.5377      2.00000
    254      -2.5306      2.00000
    255      -2.5069      2.00000
    256      -2.4966      2.00000
    257      -2.4857      2.00000
    258      -2.4521      2.00000
    259      -2.4192      2.00000
    260      -2.4020      2.00000
    261      -2.3879      2.00000
    262      -2.3696      2.00000
    263      -2.3666      2.00000
    264      -2.3337      2.00000
    265      -2.2950      2.00000
    266      -2.2840      2.00000
    267      -2.2785      2.00000
    268      -2.2359      2.00000
    269      -2.2262      2.00000
    270      -2.2169      2.00000
    271      -2.1742      2.00000
    272      -2.1461      2.00000
    273      -2.1236      2.00000
    274      -2.1013      2.00000
    275      -2.0665      2.00000
    276      -1.9478      2.00000
    277      -1.6342      2.00000
    278      -1.2418      2.00000
    279      -1.1898      2.00000
    280      -1.1070      2.00000
    281      -1.0832      2.00000
    282      -1.0218      2.00000
    283      -0.9638      2.00000
    284      -0.9455      2.00000
    285      -0.9241      2.00000
    286      -0.8666      2.00000
    287      -0.8473      2.00000
    288      -0.8158      2.00000
    289      -0.8100      2.00000
    290      -0.7870      2.00000
    291      -0.7651      2.00000
    292      -0.7356      2.00000
    293      -0.7221      2.00000
    294      -0.7089      2.00000
    295      -0.6932      2.00000
    296      -0.6815      2.00000
    297      -0.6449      2.00000
    298      -0.6203      2.00000
    299      -0.6183      2.00000
    300      -0.6044      2.00000
    301      -0.5764      2.00000
    302      -0.5666      2.00000
    303      -0.5556      2.00000
    304      -0.5294      2.00000
    305      -0.5251      2.00000
    306      -0.4883      2.00000
    307      -0.4697      2.00000
    308      -0.4649      2.00000
    309      -0.4573      2.00000
    310      -0.4301      2.00000
    311      -0.4102      2.00000
    312      -0.4022      2.00000
    313      -0.3676      2.00000
    314      -0.3633      2.00000
    315      -0.3505      2.00000
    316      -0.3335      2.00000
    317      -0.3224      2.00000
    318      -0.3143      2.00000
    319      -0.2975      2.00000
    320      -0.2786      2.00000
    321      -0.2755      2.00000
    322      -0.2440      2.00000
    323      -0.2408      2.00000
    324      -0.2380      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1555      2.00000
    329      -0.1375      2.00000
    330      -0.1366      2.00000
    331      -0.1313      2.00000
    332      -0.1167      2.00000
    333      -0.0730      2.00000
    334      -0.0594      2.00000
    335      -0.0357      2.00000
    336      -0.0209      2.00000
    337      -0.0040      2.00000
    338       0.0008      2.00000
    339       0.0270      2.00000
    340       0.0417      2.00000
    341       0.0612      2.00000
    342       0.0757      2.00000
    343       0.0879      2.00000
    344       0.1275      2.00000
    345       0.1576      2.00000
    346       0.1753      2.00000
    347       0.1777      2.00000
    348       0.2063      2.00000
    349       0.2231      2.00000
    350       0.2383      2.00000
    351       0.2541      2.00000
    352       0.2725      2.00000
    353       0.3021      2.00000
    354       0.3207      2.00000
    355       0.3305      2.00000
    356       0.3659      2.00000
    357       0.3918      2.00000
    358       0.4159      2.00000
    359       0.4392      2.00000
    360       0.4622      2.00000
    361       0.4832      2.00000
    362       0.5078      2.00000
    363       0.5321      2.00000
    364       0.5669      2.00000
    365       0.6240      2.00000
    366       0.6748      2.00000
    367       0.6853      2.00000
    368       0.7060      2.00000
    369       0.7085      2.00000
    370       0.7699      2.00000
    371       0.8247      2.00000
    372       0.8755      2.00000
    373       0.9250      2.00000
    374       0.9635      2.00000
    375       0.9906      2.00000
    376       1.0116      2.00000
    377       1.0421      2.00000
    378       1.0581      2.00000
    379       1.0785      2.00000
    380       1.0863      2.00000
    381       1.1158      2.00000
    382       1.1199      2.00000
    383       1.1370      2.00000
    384       1.1627      2.00000
    385       1.1866      2.00000
    386       1.1975      2.00000
    387       1.2150      2.00000
    388       1.2344      2.00000
    389       1.2567      2.00000
    390       1.2627      2.00000
    391       1.2739      2.00000
    392       1.2849      2.00000
    393       1.2916      2.00000
    394       1.3149      2.00000
    395       1.3275      2.00000
    396       1.3384      2.00000
    397       1.3573      2.00000
    398       1.3729      2.00000
    399       1.3971      2.00000
    400       1.4000      2.00000
    401       1.4083      2.00000
    402       1.4195      2.00000
    403       1.4309      2.00000
    404       1.4426      2.00000
    405       1.4626      2.00000
    406       1.4731      2.00000
    407       1.4775      2.00000
    408       1.4863      2.00000
    409       1.4955      2.00000
    410       1.5034      2.00000
    411       1.5443      2.00000
    412       1.5549      2.00000
    413       1.5726      2.00000
    414       1.5841      2.00000
    415       1.5982      2.00000
    416       1.6162      2.00000
    417       1.6271      2.00000
    418       1.6692      2.00000
    419       1.6777      2.00000
    420       1.7123      2.00000
    421       1.7273      2.00000
    422       1.7319      2.00000
    423       1.7438      2.00000
    424       1.7573      2.00000
    425       1.7730      2.00000
    426       1.7990      2.00000
    427       1.8282      2.00000
    428       1.8835      2.00000
    429       1.9162      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0289      2.00000
    433       7.6365      0.00000
    434       7.9541      0.00000
    435       8.0701      0.00000
    436       8.1179      0.00000
    437       8.1588      0.00000
    438       8.1947      0.00000
    439       8.3078      0.00000
    440       8.3934      0.00000
    441       8.4019      0.00000
    442       8.4378      0.00000
    443       8.4670      0.00000
    444       8.4890      0.00000
    445       8.5237      0.00000
    446       8.5718      0.00000
    447       8.6101      0.00000
    448       8.6156      0.00000
    449       8.6477      0.00000
    450       8.7064      0.00000
    451       8.7376      0.00000
    452       8.7720      0.00000
    453       8.7879      0.00000
    454       8.7996      0.00000
    455       8.8146      0.00000
    456       8.8308      0.00000
    457       8.8542      0.00000
    458       8.9016      0.00000
    459       8.9160      0.00000
    460       8.9179      0.00000
    461       8.9468      0.00000
    462       8.9540      0.00000
    463       8.9756      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0448      0.00000
    467       9.0700      0.00000
    468       9.0790      0.00000
    469       9.1034      0.00000
    470       9.1171      0.00000
    471       9.1251      0.00000
    472       9.1401      0.00000
    473       9.1610      0.00000
    474       9.1809      0.00000
    475       9.1943      0.00000
    476       9.2047      0.00000
    477       9.2404      0.00000
    478       9.2433      0.00000
    479       9.2561      0.00000
    480       9.2826      0.00000
    481       9.2858      0.00000
    482       9.2975      0.00000
    483       9.3152      0.00000
    484       9.3301      0.00000
    485       9.3393      0.00000
    486       9.3461      0.00000
    487       9.3597      0.00000
    488       9.3764      0.00000
    489       9.3840      0.00000
    490       9.4063      0.00000
    491       9.4267      0.00000
    492       9.4515      0.00000
    493       9.4593      0.00000
    494       9.4684      0.00000
    495       9.4845      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5272      0.00000
    499       9.5440      0.00000
    500       9.5507      0.00000
    501       9.5715      0.00000
    502       9.5808      0.00000
    503       9.5861      0.00000
    504       9.5959      0.00000
    505       9.6138      0.00000
    506       9.6227      0.00000
    507       9.6410      0.00000
    508       9.6530      0.00000
    509       9.6544      0.00000
    510       9.6726      0.00000
    511       9.6842      0.00000
    512       9.6930      0.00000
    513       9.7136      0.00000
    514       9.7335      0.00000
    515       9.7557      0.00000
    516       9.7745      0.00000
    517       9.7910      0.00000
    518       9.7953      0.00000
    519       9.8020      0.00000
    520       9.8377      0.00000
    521       9.8528      0.00000
    522       9.8561      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2196      2.00000
      3     -36.1966      2.00000
      4     -36.1612      2.00000
      5     -36.1464      2.00000
      6     -36.0855      2.00000
      7     -36.0605      2.00000
      8     -36.0279      2.00000
      9     -35.9756      2.00000
     10     -35.9556      2.00000
     11     -35.9187      2.00000
     12     -35.8778      2.00000
     13     -35.8537      2.00000
     14     -35.8436      2.00000
     15     -35.8218      2.00000
     16     -35.8133      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6602      2.00000
     21     -35.6491      2.00000
     22     -35.5900      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5009      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4432      2.00000
     31     -18.6410      2.00000
     32     -18.5458      2.00000
     33     -18.5277      2.00000
     34     -18.4407      2.00000
     35     -18.3484      2.00000
     36     -18.3206      2.00000
     37     -18.2691      2.00000
     38     -18.2400      2.00000
     39     -18.2016      2.00000
     40     -18.1690      2.00000
     41     -18.1180      2.00000
     42     -18.0844      2.00000
     43     -18.0822      2.00000
     44     -18.0603      2.00000
     45     -18.0295      2.00000
     46     -18.0011      2.00000
     47     -17.9808      2.00000
     48     -17.9271      2.00000
     49     -17.8631      2.00000
     50     -17.6227      2.00000
     51     -17.5414      2.00000
     52     -17.5057      2.00000
     53     -17.4935      2.00000
     54     -17.4836      2.00000
     55     -17.4512      2.00000
     56     -17.3911      2.00000
     57     -17.3711      2.00000
     58     -17.3448      2.00000
     59     -17.3325      2.00000
     60     -17.3219      2.00000
     61     -17.3029      2.00000
     62     -17.2927      2.00000
     63     -17.2787      2.00000
     64     -17.2690      2.00000
     65     -17.2444      2.00000
     66     -17.2348      2.00000
     67     -17.2125      2.00000
     68     -17.2076      2.00000
     69     -17.1934      2.00000
     70     -17.1713      2.00000
     71     -17.1637      2.00000
     72     -17.1434      2.00000
     73     -17.1339      2.00000
     74     -17.1256      2.00000
     75     -17.1118      2.00000
     76     -17.1107      2.00000
     77     -17.0970      2.00000
     78     -17.0767      2.00000
     79     -17.0736      2.00000
     80     -17.0603      2.00000
     81     -17.0523      2.00000
     82     -17.0390      2.00000
     83     -17.0361      2.00000
     84     -17.0183      2.00000
     85     -17.0099      2.00000
     86     -16.9921      2.00000
     87     -16.9850      2.00000
     88     -16.9770      2.00000
     89     -16.9683      2.00000
     90     -16.9622      2.00000
     91     -16.9588      2.00000
     92     -16.9446      2.00000
     93     -16.9400      2.00000
     94     -16.9234      2.00000
     95     -16.9086      2.00000
     96     -16.8997      2.00000
     97     -16.8876      2.00000
     98     -16.8834      2.00000
     99     -16.8716      2.00000
    100     -16.8622      2.00000
    101     -16.8502      2.00000
    102     -16.8436      2.00000
    103     -16.8320      2.00000
    104     -16.8257      2.00000
    105     -16.8203      2.00000
    106     -16.8142      2.00000
    107     -16.7875      2.00000
    108     -16.7742      2.00000
    109     -16.7650      2.00000
    110     -16.7569      2.00000
    111     -16.7456      2.00000
    112     -16.7430      2.00000
    113     -16.7298      2.00000
    114     -16.7218      2.00000
    115     -16.7164      2.00000
    116     -16.7137      2.00000
    117     -16.7083      2.00000
    118     -16.6889      2.00000
    119     -16.6699      2.00000
    120     -16.6413      2.00000
    121     -16.6394      2.00000
    122     -16.6309      2.00000
    123     -16.6173      2.00000
    124     -16.6078      2.00000
    125     -16.5990      2.00000
    126     -16.5876      2.00000
    127     -16.5860      2.00000
    128     -16.5751      2.00000
    129     -16.5531      2.00000
    130     -16.5489      2.00000
    131     -16.5400      2.00000
    132     -16.5171      2.00000
    133     -16.4872      2.00000
    134     -16.4689      2.00000
    135     -16.4486      2.00000
    136     -16.4127      2.00000
    137     -16.3990      2.00000
    138     -16.3809      2.00000
    139     -16.3575      2.00000
    140     -15.7558      2.00000
    141     -15.6775      2.00000
    142     -15.6427      2.00000
    143     -15.6028      2.00000
    144     -15.5568      2.00000
    145     -15.5094      2.00000
    146     -15.4936      2.00000
    147     -15.4846      2.00000
    148     -15.4557      2.00000
    149     -15.4385      2.00000
    150     -15.4044      2.00000
    151     -15.3782      2.00000
    152     -15.3601      2.00000
    153     -15.3469      2.00000
    154     -15.3428      2.00000
    155     -15.3362      2.00000
    156     -15.3158      2.00000
    157     -15.2887      2.00000
    158     -15.2701      2.00000
    159     -15.2601      2.00000
    160     -15.2422      2.00000
    161     -15.2264      2.00000
    162     -15.2132      2.00000
    163     -15.1930      2.00000
    164     -15.1913      2.00000
    165     -15.1862      2.00000
    166     -15.1586      2.00000
    167     -15.1479      2.00000
    168     -15.1450      2.00000
    169     -15.1340      2.00000
    170     -15.1231      2.00000
    171     -15.0965      2.00000
    172     -15.0851      2.00000
    173     -15.0725      2.00000
    174     -15.0614      2.00000
    175     -15.0555      2.00000
    176     -15.0537      2.00000
    177     -15.0209      2.00000
    178     -15.0159      2.00000
    179     -15.0109      2.00000
    180     -14.9769      2.00000
    181     -14.9712      2.00000
    182     -14.9521      2.00000
    183     -14.9375      2.00000
    184     -14.9274      2.00000
    185     -14.9004      2.00000
    186     -14.8969      2.00000
    187     -14.8842      2.00000
    188     -14.8647      2.00000
    189     -14.8425      2.00000
    190     -14.8396      2.00000
    191     -14.8055      2.00000
    192     -14.7803      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6416      2.00000
    196     -14.6314      2.00000
    197     -14.5256      2.00000
    198     -14.4752      2.00000
    199      -6.1910      2.00000
    200      -5.3944      2.00000
    201      -5.2715      2.00000
    202      -5.1773      2.00000
    203      -5.1442      2.00000
    204      -5.0434      2.00000
    205      -5.0151      2.00000
    206      -5.0049      2.00000
    207      -4.9492      2.00000
    208      -4.9202      2.00000
    209      -4.9067      2.00000
    210      -4.8214      2.00000
    211      -4.7952      2.00000
    212      -4.7904      2.00000
    213      -4.7083      2.00000
    214      -4.6907      2.00000
    215      -4.6645      2.00000
    216      -4.6154      2.00000
    217      -4.5483      2.00000
    218      -3.5260      2.00000
    219      -3.3807      2.00000
    220      -3.2990      2.00000
    221      -3.2589      2.00000
    222      -3.1805      2.00000
    223      -3.1502      2.00000
    224      -3.1134      2.00000
    225      -3.0919      2.00000
    226      -3.0666      2.00000
    227      -3.0372      2.00000
    228      -3.0145      2.00000
    229      -2.9999      2.00000
    230      -2.9819      2.00000
    231      -2.9782      2.00000
    232      -2.9498      2.00000
    233      -2.9268      2.00000
    234      -2.8770      2.00000
    235      -2.8602      2.00000
    236      -2.8169      2.00000
    237      -2.8072      2.00000
    238      -2.7727      2.00000
    239      -2.7603      2.00000
    240      -2.7550      2.00000
    241      -2.7412      2.00000
    242      -2.7311      2.00000
    243      -2.7223      2.00000
    244      -2.6947      2.00000
    245      -2.6849      2.00000
    246      -2.6784      2.00000
    247      -2.6509      2.00000
    248      -2.6404      2.00000
    249      -2.6234      2.00000
    250      -2.5934      2.00000
    251      -2.5894      2.00000
    252      -2.5812      2.00000
    253      -2.5504      2.00000
    254      -2.5303      2.00000
    255      -2.5272      2.00000
    256      -2.5123      2.00000
    257      -2.4878      2.00000
    258      -2.4497      2.00000
    259      -2.4295      2.00000
    260      -2.4239      2.00000
    261      -2.4054      2.00000
    262      -2.3840      2.00000
    263      -2.3645      2.00000
    264      -2.3378      2.00000
    265      -2.3268      2.00000
    266      -2.2865      2.00000
    267      -2.2743      2.00000
    268      -2.2449      2.00000
    269      -2.2211      2.00000
    270      -2.2171      2.00000
    271      -2.1789      2.00000
    272      -2.1462      2.00000
    273      -2.1269      2.00000
    274      -2.0971      2.00000
    275      -2.0622      2.00000
    276      -1.9492      2.00000
    277      -1.6339      2.00000
    278      -1.3570      2.00000
    279      -1.2038      2.00000
    280      -1.0936      2.00000
    281      -1.0454      2.00000
    282      -1.0122      2.00000
    283      -0.9834      2.00000
    284      -0.9373      2.00000
    285      -0.9141      2.00000
    286      -0.8556      2.00000
    287      -0.8300      2.00000
    288      -0.8193      2.00000
    289      -0.7928      2.00000
    290      -0.7733      2.00000
    291      -0.7538      2.00000
    292      -0.7381      2.00000
    293      -0.7263      2.00000
    294      -0.7019      2.00000
    295      -0.6835      2.00000
    296      -0.6712      2.00000
    297      -0.6469      2.00000
    298      -0.6414      2.00000
    299      -0.6210      2.00000
    300      -0.6025      2.00000
    301      -0.6001      2.00000
    302      -0.5812      2.00000
    303      -0.5547      2.00000
    304      -0.5356      2.00000
    305      -0.5071      2.00000
    306      -0.4942      2.00000
    307      -0.4708      2.00000
    308      -0.4576      2.00000
    309      -0.4450      2.00000
    310      -0.4396      2.00000
    311      -0.4037      2.00000
    312      -0.3903      2.00000
    313      -0.3648      2.00000
    314      -0.3505      2.00000
    315      -0.3463      2.00000
    316      -0.3297      2.00000
    317      -0.3185      2.00000
    318      -0.3131      2.00000
    319      -0.2993      2.00000
    320      -0.2843      2.00000
    321      -0.2641      2.00000
    322      -0.2470      2.00000
    323      -0.2339      2.00000
    324      -0.2224      2.00000
    325      -0.2185      2.00000
    326      -0.1948      2.00000
    327      -0.1781      2.00000
    328      -0.1618      2.00000
    329      -0.1391      2.00000
    330      -0.1341      2.00000
    331      -0.1203      2.00000
    332      -0.1020      2.00000
    333      -0.0872      2.00000
    334      -0.0692      2.00000
    335      -0.0394      2.00000
    336      -0.0209      2.00000
    337      -0.0119      2.00000
    338       0.0023      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0614      2.00000
    342       0.0910      2.00000
    343       0.0982      2.00000
    344       0.1218      2.00000
    345       0.1473      2.00000
    346       0.1805      2.00000
    347       0.1906      2.00000
    348       0.2020      2.00000
    349       0.2158      2.00000
    350       0.2387      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2983      2.00000
    354       0.3242      2.00000
    355       0.3303      2.00000
    356       0.3712      2.00000
    357       0.3905      2.00000
    358       0.4186      2.00000
    359       0.4361      2.00000
    360       0.4657      2.00000
    361       0.4831      2.00000
    362       0.5101      2.00000
    363       0.5316      2.00000
    364       0.5649      2.00000
    365       0.6227      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7034      2.00000
    369       0.7167      2.00000
    370       0.7943      2.00000
    371       0.8494      2.00000
    372       0.8878      2.00000
    373       0.9208      2.00000
    374       0.9332      2.00000
    375       0.9693      2.00000
    376       1.0033      2.00000
    377       1.0513      2.00000
    378       1.0744      2.00000
    379       1.0891      2.00000
    380       1.0935      2.00000
    381       1.0961      2.00000
    382       1.1127      2.00000
    383       1.1205      2.00000
    384       1.1456      2.00000
    385       1.1892      2.00000
    386       1.1946      2.00000
    387       1.2173      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2674      2.00000
    391       1.2738      2.00000
    392       1.2879      2.00000
    393       1.3063      2.00000
    394       1.3216      2.00000
    395       1.3268      2.00000
    396       1.3290      2.00000
    397       1.3446      2.00000
    398       1.3628      2.00000
    399       1.3862      2.00000
    400       1.3970      2.00000
    401       1.4059      2.00000
    402       1.4094      2.00000
    403       1.4354      2.00000
    404       1.4424      2.00000
    405       1.4668      2.00000
    406       1.4745      2.00000
    407       1.4825      2.00000
    408       1.4867      2.00000
    409       1.5075      2.00000
    410       1.5150      2.00000
    411       1.5568      2.00000
    412       1.5641      2.00000
    413       1.5746      2.00000
    414       1.5860      2.00000
    415       1.5960      2.00000
    416       1.6185      2.00000
    417       1.6284      2.00000
    418       1.6468      2.00000
    419       1.6787      2.00000
    420       1.7084      2.00000
    421       1.7164      2.00000
    422       1.7302      2.00000
    423       1.7479      2.00000
    424       1.7623      2.00000
    425       1.7726      2.00000
    426       1.7974      2.00000
    427       1.8237      2.00000
    428       1.8878      2.00000
    429       1.9196      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0260      2.00000
    433       7.5767      0.00000
    434       7.9531      0.00000
    435       8.0345      0.00000
    436       8.1132      0.00000
    437       8.1485      0.00000
    438       8.1736      0.00000
    439       8.3372      0.00000
    440       8.3587      0.00000
    441       8.4076      0.00000
    442       8.4265      0.00000
    443       8.4934      0.00000
    444       8.5109      0.00000
    445       8.5327      0.00000
    446       8.5775      0.00000
    447       8.6365      0.00000
    448       8.6485      0.00000
    449       8.6630      0.00000
    450       8.6737      0.00000
    451       8.7392      0.00000
    452       8.7508      0.00000
    453       8.7650      0.00000
    454       8.8003      0.00000
    455       8.8237      0.00000
    456       8.8276      0.00000
    457       8.8499      0.00000
    458       8.8730      0.00000
    459       8.9167      0.00000
    460       8.9253      0.00000
    461       8.9521      0.00000
    462       8.9766      0.00000
    463       8.9855      0.00000
    464       9.0052      0.00000
    465       9.0239      0.00000
    466       9.0449      0.00000
    467       9.0621      0.00000
    468       9.0956      0.00000
    469       9.0979      0.00000
    470       9.1230      0.00000
    471       9.1419      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1854      0.00000
    475       9.1960      0.00000
    476       9.2187      0.00000
    477       9.2303      0.00000
    478       9.2428      0.00000
    479       9.2652      0.00000
    480       9.2810      0.00000
    481       9.2899      0.00000
    482       9.2963      0.00000
    483       9.3062      0.00000
    484       9.3217      0.00000
    485       9.3316      0.00000
    486       9.3559      0.00000
    487       9.3707      0.00000
    488       9.3766      0.00000
    489       9.4019      0.00000
    490       9.4248      0.00000
    491       9.4268      0.00000
    492       9.4348      0.00000
    493       9.4500      0.00000
    494       9.4668      0.00000
    495       9.4842      0.00000
    496       9.5019      0.00000
    497       9.5240      0.00000
    498       9.5341      0.00000
    499       9.5489      0.00000
    500       9.5636      0.00000
    501       9.5666      0.00000
    502       9.5733      0.00000
    503       9.5878      0.00000
    504       9.6087      0.00000
    505       9.6140      0.00000
    506       9.6345      0.00000
    507       9.6580      0.00000
    508       9.6650      0.00000
    509       9.6724      0.00000
    510       9.6813      0.00000
    511       9.7007      0.00000
    512       9.7211      0.00000
    513       9.7307      0.00000
    514       9.7426      0.00000
    515       9.7454      0.00000
    516       9.7630      0.00000
    517       9.7756      0.00000
    518       9.8016      0.00000
    519       9.8161      0.00000
    520       9.8364      0.00000
    521       9.8496      0.00000
    522       9.8507      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.18342-16737.76977-15832.48011    29.91193    22.49734     6.44264
  Hartree  5547.99225  5651.01618  6121.52427    10.69690    18.69604     6.76673
  E(xc)   -4053.92695 -4053.10558 -4048.89756     0.22278     0.13345     0.03107
  Local   -1860.70184 -2160.97876 -3502.93312   -29.50566   -43.74987   -14.11695
  n-local -2182.68809 -2181.16736 -2199.56881     1.04057     0.17939     0.31293
  augment  1164.26939  1162.44450  1166.38510    -0.88763     0.21802     0.02704
  Kinetic 15136.77605 15104.01908 15082.18648   -15.96479     2.06043     0.23676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.55913   -51.63822   -49.88027    -4.48590     0.03480    -0.29977
  in kB     -47.48467   -50.49563   -48.77657    -4.38664     0.03403    -0.29314
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.417E+01 0.100E+03   -.112E+03 0.529E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   -.992E-05 -.183E-06 -.280E-04
   0.102E+03 0.294E+01 0.106E+03   -.121E+03 0.429E+01 -.133E+03   0.195E+02 -.723E+01 0.268E+02   0.392E-05 0.116E-03 0.674E-04
   0.105E+03 0.724E+01 0.901E+02   -.122E+03 0.245E+01 -.116E+03   0.170E+02 -.969E+01 0.264E+02   -.128E-04 -.309E-04 0.481E-04
   -.909E+02 0.149E+01 -.962E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.641E-04 0.149E-03 -.174E-04
   -.108E+03 -.703E+01 -.111E+03   0.126E+03 -.166E+01 0.139E+03   -.176E+02 0.870E+01 -.282E+02   -.830E-05 -.288E-07 0.803E-04
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.917E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.507E-04 -.544E-04 -.515E-04
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.672E+00 0.199E+02 0.267E+02   0.774E-04 0.122E-04 0.193E-04
   -.650E+02 0.859E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.335E+01 0.210E+02 0.267E+02   0.529E-04 0.676E-04 0.165E-03
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.173E-01 0.207E+02 0.248E+02   0.258E-04 -.504E-04 0.467E-04
   0.458E+02 -.772E+02 -.891E+02   -.442E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   -.835E-05 0.335E-05 -.168E-04
   0.702E+02 -.910E+02 -.110E+03   -.731E+02 0.112E+03 0.137E+03   0.289E+01 -.207E+02 -.273E+02   -.331E-04 -.634E-04 0.799E-04
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.817E+00 -.198E+02 -.273E+02   0.857E-04 0.263E-04 -.834E-04
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.255E-04 0.825E-04 -.937E-05
   -.440E+02 -.900E+02 0.102E+03   0.614E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.268E+02   0.540E-04 -.191E-03 -.287E-04
   -.507E+02 -.923E+02 0.973E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.105E+02 0.251E+02   -.990E-04 0.982E-04 0.333E-04
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.829E+01 -.268E+02   0.899E-04 0.795E-04 -.556E-04
   0.567E+02 0.855E+02 -.118E+03   -.727E+02 -.983E+02 0.143E+03   0.160E+02 0.127E+02 -.249E+02   0.964E-04 0.681E-04 0.379E-04
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.961E+01 -.274E+02   -.162E-04 0.603E-04 -.829E-04
   -.928E+02 -.365E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.934E+01 0.272E+02   0.752E-05 0.125E-03 0.296E-04
   -.890E+02 0.637E+01 0.969E+02   0.107E+03 -.163E+02 -.125E+03   -.175E+02 0.995E+01 0.281E+02   -.230E-03 -.173E-03 0.750E-04
   -.917E+02 -.165E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   -.371E-04 -.490E-04 -.130E-03
   0.874E+02 -.112E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.142E-04 0.608E-04 0.970E-04
   0.850E+02 -.389E+01 -.926E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   0.226E-04 0.511E-04 0.272E-04
   0.878E+02 0.662E+00 -.991E+02   -.105E+03 0.992E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   -.494E-04 -.841E-05 -.474E-04
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.532E+00 -.200E+02 0.273E+02   0.704E-04 0.206E-05 -.615E-04
   0.518E+02 -.734E+02 0.929E+02   -.518E+02 0.927E+02 -.121E+03   0.441E-01 -.193E+02 0.283E+02   0.175E-03 -.735E-04 0.779E-04
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.156E+00 -.195E+02 0.267E+02   0.896E-04 -.473E-04 -.134E-03
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   0.691E-06 0.298E-04 0.936E-04
   -.508E+02 0.760E+02 -.841E+02   0.487E+02 -.949E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   0.653E-05 -.371E-04 0.752E-04
   -.454E+02 0.701E+02 -.993E+02   0.448E+02 -.894E+02 0.128E+03   0.650E+00 0.193E+02 -.284E+02   -.213E-04 0.740E-05 -.312E-04
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.401E-04 0.322E-04 0.216E-04
   0.511E+02 0.574E+02 0.915E+02   -.685E+02 -.619E+02 -.120E+03   0.174E+02 0.456E+01 0.288E+02   0.796E-04 0.684E-04 0.222E-04
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.267E+02   -.344E-04 0.125E-03 -.170E-03
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.863E+01 -.271E+02   0.357E-04 0.301E-04 0.515E-04
   -.466E+02 -.612E+02 -.106E+03   0.632E+02 0.687E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   -.140E-04 0.264E-04 0.117E-03
   -.404E+02 -.734E+02 -.984E+02   0.580E+02 0.813E+02 0.127E+03   -.176E+02 -.783E+01 -.283E+02   -.451E-04 -.113E-04 -.142E-03
   -.654E+02 -.238E+02 0.593E+00   0.912E+02 0.429E+02 -.511E+00   -.258E+02 -.191E+02 -.813E-01   0.898E-04 0.856E-04 0.730E-05
   -.672E+02 -.232E+02 0.265E+01   0.929E+02 0.434E+02 -.224E+01   -.256E+02 -.203E+02 -.410E+00   0.463E-04 0.146E-05 0.130E-03
   -.741E+02 -.195E+02 0.994E+01   0.100E+03 0.377E+02 -.105E+02   -.261E+02 -.182E+02 0.558E+00   0.139E-04 0.319E-05 -.390E-04
   0.668E+02 0.234E+02 0.255E+01   -.927E+02 -.420E+02 -.260E+01   0.260E+02 0.187E+02 0.553E-01   0.957E-04 -.299E-06 -.314E-04
   0.781E+02 0.173E+02 -.256E+01   -.102E+03 -.387E+02 0.223E+01   0.240E+02 0.214E+02 0.327E+00   -.927E-04 -.793E-04 0.110E-03
   0.615E+02 0.239E+02 -.615E+00   -.872E+02 -.431E+02 0.993E+00   0.257E+02 0.192E+02 -.378E+00   0.294E-04 0.521E-04 -.106E-03
   0.521E+02 -.410E+02 -.128E+01   -.816E+02 0.537E+02 0.141E+01   0.295E+02 -.127E+02 -.133E+00   -.101E-04 0.511E-04 0.700E-05
   0.534E+02 -.390E+02 0.255E+01   -.832E+02 0.516E+02 -.286E+01   0.298E+02 -.126E+02 0.308E+00   0.117E-03 -.274E-04 0.215E-04
   0.516E+02 -.415E+02 -.425E-01   -.806E+02 0.551E+02 0.895E+00   0.291E+02 -.137E+02 -.851E+00   0.537E-04 0.239E-04 -.330E-04
   -.512E+02 0.446E+02 0.130E+01   0.803E+02 -.575E+02 -.184E+01   -.291E+02 0.128E+02 0.543E+00   0.281E-04 0.491E-04 0.152E-04
   -.560E+02 0.227E+02 -.789E+01   0.863E+02 -.345E+02 0.783E+01   -.303E+02 0.117E+02 0.569E-01   0.848E-04 0.736E-04 0.985E-04
   -.517E+02 0.438E+02 0.142E+01   0.812E+02 -.564E+02 -.132E+01   -.295E+02 0.127E+02 -.988E-01   -.140E-04 0.435E-04 -.123E-03
   0.107E+02 0.666E+02 0.332E-01   -.696E+01 -.985E+02 0.675E-01   -.378E+01 0.319E+02 -.100E+00   0.606E-04 0.347E-04 -.527E-05
   -.552E+01 0.662E+02 -.525E+01   0.109E+02 -.985E+02 0.621E+01   -.535E+01 0.323E+02 -.962E+00   0.149E-04 0.822E-04 0.410E-04
   0.178E+02 0.700E+02 -.412E+01   -.146E+02 -.102E+03 0.512E+01   -.319E+01 0.317E+02 -.101E+01   -.157E-04 0.276E-04 -.199E-04
   -.935E+01 -.682E+02 -.162E+01   0.571E+01 0.100E+03 0.170E+01   0.364E+01 -.319E+02 -.854E-01   0.636E-04 0.122E-03 0.449E-04
   0.129E+02 -.573E+02 -.328E+01   -.197E+02 0.886E+02 0.293E+01   0.684E+01 -.313E+02 0.356E+00   -.548E-04 0.290E-04 0.111E-03
   -.953E+01 -.669E+02 0.330E+01   0.567E+01 0.988E+02 -.333E+01   0.386E+01 -.319E+02 0.345E-01   0.191E-04 0.159E-04 -.992E-04
   -.858E+02 0.131E+02 0.215E+01   0.114E+03 0.172E+01 -.282E+01   -.285E+02 -.148E+02 0.666E+00   0.102E-03 0.357E-04 0.687E-04
   -.786E+02 0.713E+01 0.190E+02   0.106E+03 0.855E+01 -.222E+02   -.276E+02 -.157E+02 0.320E+01   -.182E-03 0.934E-04 0.431E-04
   -.874E+02 0.127E+02 -.375E+01   0.116E+03 0.216E+01 0.384E+01   -.289E+02 -.148E+02 -.970E-01   0.737E-05 -.899E-04 -.154E-03
   0.841E+02 -.136E+02 0.277E+01   -.113E+03 -.127E+01 -.349E+01   0.285E+02 0.149E+02 0.726E+00   0.101E-03 0.159E-03 -.848E-05
   0.702E+02 0.699E+01 0.853E+00   -.969E+02 -.236E+02 -.114E+01   0.267E+02 0.166E+02 0.294E+00   -.214E-03 -.507E-04 0.463E-03
   0.854E+02 -.127E+02 0.677E+01   -.114E+03 -.215E+01 -.756E+01   0.283E+02 0.149E+02 0.796E+00   0.652E-04 -.650E-04 -.135E-03
   0.320E+02 -.810E+02 0.424E+01   -.590E+02 0.983E+02 -.515E+01   0.270E+02 -.172E+02 0.909E+00   0.419E-04 0.384E-04 0.545E-04
   0.415E+02 -.740E+02 0.893E+01   -.692E+02 0.905E+02 -.114E+02   0.277E+02 -.165E+02 0.245E+01   0.952E-04 -.186E-03 0.727E-04
   0.322E+02 -.847E+02 0.515E+01   -.594E+02 0.102E+03 -.600E+01   0.273E+02 -.177E+02 0.842E+00   0.587E-04 0.719E-04 -.178E-03
   -.351E+02 0.833E+02 0.206E+01   0.623E+02 -.101E+03 -.257E+01   -.272E+02 0.176E+02 0.513E+00   0.157E-04 -.479E-04 -.486E-04
   -.565E+02 0.573E+02 -.192E+02   0.847E+02 -.711E+02 0.210E+02   -.282E+02 0.138E+02 -.181E+01   0.976E-04 -.864E-04 0.436E-03
   -.316E+02 0.806E+02 0.256E+01   0.586E+02 -.979E+02 -.269E+01   -.270E+02 0.173E+02 0.131E+00   0.376E-04 0.106E-03 -.113E-03
   0.557E+02 0.674E+02 0.228E+01   -.571E+02 -.995E+02 -.310E+01   0.141E+01 0.321E+02 0.824E+00   -.261E-04 0.677E-04 0.630E-04
   0.574E+02 0.683E+02 0.103E+02   -.593E+02 -.100E+03 -.116E+02   0.192E+01 0.320E+02 0.128E+01   0.613E-04 0.122E-03 0.757E-04
   0.629E+02 0.685E+02 0.984E+01   -.651E+02 -.101E+03 -.113E+02   0.220E+01 0.321E+02 0.149E+01   -.987E-04 0.130E-03 -.232E-03
   -.547E+02 -.671E+02 0.460E+01   0.562E+02 0.991E+02 -.579E+01   -.147E+01 -.320E+02 0.118E+01   0.568E-04 0.296E-04 -.887E-04
   -.451E+02 -.627E+02 -.314E+02   0.459E+02 0.942E+02 0.378E+02   -.791E+00 -.316E+02 -.642E+01   -.169E-04 -.966E-04 0.303E-03
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.993E+02 -.924E+00   -.136E+01 -.320E+02 -.984E-01   -.813E-04 0.221E-04 -.120E-03
   -.131E+00 0.179E+00 0.302E+02   0.995E-01 -.548E-01 -.631E+02   0.320E-01 -.123E+00 0.329E+02   0.120E-05 0.376E-04 0.194E-03
   -.206E+02 -.437E+02 0.319E+02   0.320E+02 0.699E+02 -.473E+02   -.114E+02 -.261E+02 0.154E+02   -.119E-03 -.238E-03 0.223E-03
   -.114E+00 0.170E+01 0.493E+02   -.356E+00 -.219E+01 -.818E+02   0.471E+00 0.492E+00 0.324E+02   -.348E-04 -.249E-04 0.135E-03
   0.388E-01 -.238E+01 0.226E+02   0.325E+00 0.340E+01 -.556E+02   -.363E+00 -.103E+01 0.330E+02   0.207E-04 0.804E-04 -.396E-03
   0.308E+02 0.688E+02 -.517E+02   -.425E+02 -.975E+02 0.665E+02   0.117E+02 0.287E+02 -.148E+02   -.477E-03 -.818E-03 -.619E-03
   0.939E-02 0.279E+00 0.300E+02   -.267E+00 -.551E+00 -.628E+02   0.258E+00 0.272E+00 0.328E+02   -.996E-05 -.389E-05 -.477E-04
   0.106E+03 0.452E+02 0.251E+01   -.104E+03 -.460E+02 -.252E+01   -.194E+01 0.818E+00 0.168E-01   -.256E-04 0.890E-04 0.331E-04
   0.114E+03 0.614E+02 0.140E+02   -.111E+03 -.607E+02 -.142E+02   -.270E+01 -.683E+00 0.228E+00   0.157E-03 0.217E-03 0.926E-04
   0.115E+03 0.347E+02 0.426E+02   -.113E+03 -.361E+02 -.410E+02   -.191E+01 0.131E+01 -.159E+01   -.825E-04 0.138E-03 -.145E-03
   -.105E+03 -.443E+02 -.298E+01   0.104E+03 0.452E+02 0.261E+01   0.189E+01 -.842E+00 0.366E+00   0.270E-04 0.756E-05 -.860E-04
   -.124E+03 -.601E+02 -.818E+01   0.121E+03 0.593E+02 0.919E+01   0.309E+01 0.793E+00 -.101E+01   -.970E-04 -.235E-04 0.227E-03
   -.107E+03 -.484E+02 0.107E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.441E+00   -.120E-03 0.659E-04 -.213E-03
   -.965E+02 0.704E+02 0.287E+01   0.962E+02 -.683E+02 -.289E+01   0.330E+00 -.211E+01 0.166E-01   -.424E-04 -.129E-04 0.264E-04
   -.101E+03 0.613E+02 0.546E+01   0.995E+02 -.593E+02 -.619E+01   0.102E+01 -.198E+01 0.729E+00   -.196E-03 0.130E-03 0.174E-03
   -.102E+03 0.713E+02 0.266E+02   0.102E+03 -.693E+02 -.257E+02   0.155E-01 -.201E+01 -.954E+00   -.115E-03 -.172E-03 -.109E-03
   0.932E+02 -.756E+02 -.326E+01   -.929E+02 0.735E+02 0.284E+01   -.263E+00 0.215E+01 0.426E+00   0.413E-04 0.159E-03 -.607E-04
   0.109E+03 -.472E+02 -.174E+02   -.107E+03 0.451E+02 0.175E+02   -.220E+01 0.204E+01 -.114E+00   -.418E-04 -.502E-04 0.291E-03
   0.928E+02 -.689E+02 0.114E+02   -.925E+02 0.668E+02 -.110E+02   -.347E+00 0.207E+01 -.423E+00   0.858E-05 -.123E-03 -.201E-03
   -.103E+02 -.118E+03 0.369E+01   0.866E+01 0.116E+03 -.369E+01   0.160E+01 0.132E+01 0.199E-02   0.600E-04 0.124E-04 0.207E-04
   0.192E+02 -.116E+03 -.192E+01   -.196E+02 0.113E+03 0.112E+01   0.362E+00 0.215E+01 0.803E+00   0.113E-03 -.160E-03 0.145E-03
   -.143E+02 -.124E+03 0.289E+02   0.124E+02 0.122E+03 -.281E+02   0.183E+01 0.120E+01 -.748E+00   0.103E-03 -.331E-04 -.115E-03
   0.106E+02 0.118E+03 -.652E+01   -.894E+01 -.116E+03 0.604E+01   -.167E+01 -.137E+01 0.475E+00   -.785E-04 0.409E-04 -.359E-04
   -.543E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.955E+00 -.259E+01 -.483E+00   -.109E-03 -.969E-04 0.299E-03
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.482E+00   0.803E-04 0.719E-04 -.215E-03
   -.756E+01 0.356E+01 -.556E+02   0.767E+01 -.358E+01 0.553E+02   -.103E+00 0.187E-01 0.304E+00   0.868E-04 -.754E-04 -.120E-03
   0.188E+01 0.200E+02 -.459E+02   -.161E+01 -.200E+02 0.464E+02   -.274E+00 -.874E-02 -.437E+00   -.683E-04 -.286E-04 0.366E-03
   0.121E+00 0.306E+01 -.492E+02   -.739E-01 -.300E+01 0.495E+02   -.462E-01 -.637E-01 -.287E+00   0.383E-04 0.362E-04 -.905E-04
   0.116E+02 0.663E+01 0.444E+02   -.114E+02 -.639E+01 -.449E+02   -.148E+00 -.231E+00 0.597E+00   -.406E-04 0.121E-03 0.251E-04
   0.929E+01 -.137E+02 0.524E+02   -.956E+01 0.136E+02 -.516E+02   0.261E+00 0.729E-01 -.718E+00   -.268E-04 0.974E-05 -.732E-04
   0.108E+01 -.500E+00 0.545E+02   -.104E+01 0.477E+00 -.546E+02   -.440E-01 0.230E-01 0.190E-01   0.186E-04 0.131E-04 0.340E-04
   0.351E+01 -.356E+00 -.623E+02   -.343E+01 0.324E+00 0.619E+02   -.858E-01 0.329E-01 0.324E+00   0.737E-04 -.153E-04 0.118E-03
   0.710E+01 -.189E+02 -.557E+02   -.756E+01 0.187E+02 0.554E+02   0.459E+00 0.196E+00 0.264E+00   -.538E-04 -.212E-04 0.256E-03
   0.202E+01 0.424E+01 -.311E+02   -.192E+01 -.411E+01 0.321E+02   -.108E+00 -.129E+00 -.107E+01   0.400E-04 0.466E-04 -.381E-03
   -.599E+01 0.218E+01 0.437E+02   0.592E+01 -.218E+01 -.442E+02   0.695E-01 -.530E-02 0.561E+00   0.227E-04 0.197E-05 -.804E-04
   -.133E+02 -.918E+01 0.255E+02   0.131E+02 0.861E+01 -.266E+02   0.227E+00 0.571E+00 0.113E+01   0.323E-04 0.510E-04 0.569E-03
   0.332E+01 0.343E+01 0.730E+02   -.319E+01 -.336E+01 -.723E+02   -.123E+00 -.709E-01 -.670E+00   0.107E-04 0.125E-04 -.317E-03
   0.103E+02 0.412E+02 0.991E+00   -.113E+02 -.404E+02 -.887E+00   0.997E+00 -.741E+00 -.103E+00   0.591E-04 -.147E-04 0.427E-04
   0.692E+01 0.352E+02 0.668E+01   -.812E+01 -.348E+02 -.655E+01   0.119E+01 -.405E+00 -.128E+00   -.586E-04 0.308E-03 0.446E-04
   0.112E+02 0.426E+02 -.163E+01   -.122E+02 -.417E+02 0.212E+01   0.103E+01 -.954E+00 -.490E+00   0.416E-04 -.188E-03 -.960E-04
   -.848E+01 -.417E+02 0.192E+01   0.953E+01 0.409E+02 -.199E+01   -.105E+01 0.834E+00 0.790E-01   0.602E-04 0.210E-03 0.328E-04
   -.140E+02 -.319E+02 -.239E+01   0.158E+02 0.309E+02 0.234E+01   -.175E+01 0.104E+01 0.461E-01   -.174E-03 0.239E-04 0.264E-03
   -.859E+01 -.416E+02 0.326E+01   0.966E+01 0.409E+02 -.296E+01   -.107E+01 0.766E+00 -.298E+00   0.112E-04 -.151E-03 -.105E-03
   -.412E+02 -.131E+02 0.162E+01   0.411E+02 0.118E+02 -.152E+01   0.152E+00 0.130E+01 -.977E-01   0.681E-04 0.721E-04 0.526E-04
   -.438E+02 -.646E+01 0.630E+01   0.438E+02 0.556E+01 -.645E+01   0.185E-01 0.904E+00 0.158E+00   -.618E-04 -.143E-03 0.112E-03
   -.461E+02 -.176E+02 0.519E+00   0.455E+02 0.161E+02 0.125E+00   0.555E+00 0.147E+01 -.643E+00   0.103E-03 0.117E-03 -.953E-04
   0.425E+02 0.143E+02 0.392E+01   -.421E+02 -.130E+02 -.409E+01   -.344E+00 -.127E+01 0.178E+00   0.272E-04 -.584E-04 -.672E-04
   0.464E+02 0.494E+00 -.715E+01   -.464E+02 0.151E+01 0.691E+01   0.195E-01 -.200E+01 0.233E+00   0.416E-04 -.123E-03 0.275E-03
   0.402E+02 0.121E+02 0.292E+01   -.401E+02 -.108E+02 -.264E+01   -.131E+00 -.128E+01 -.285E+00   0.148E-03 0.106E-03 -.117E-03
   0.316E+02 -.285E+02 0.326E+00   -.305E+02 0.290E+02 -.221E+00   -.113E+01 -.507E+00 -.104E+00   -.290E-04 0.791E-04 0.380E-04
   0.250E+02 -.234E+02 -.308E+00   -.245E+02 0.241E+02 -.551E+00   -.517E+00 -.710E+00 0.858E+00   0.137E-03 -.163E-03 0.673E-04
   0.326E+02 -.279E+02 0.398E+01   -.315E+02 0.283E+02 -.337E+01   -.113E+01 -.399E+00 -.615E+00   -.202E-03 0.112E-03 -.124E-03
   -.309E+02 0.279E+02 -.701E-01   0.297E+02 -.284E+02 -.810E-01   0.123E+01 0.554E+00 0.151E+00   0.768E-04 0.427E-04 -.109E-04
   -.170E+02 0.179E+02 -.165E+02   0.167E+02 -.182E+02 0.148E+02   0.271E+00 0.209E+00 0.171E+01   0.118E-03 0.235E-04 0.250E-04
   -.306E+02 0.295E+02 0.301E+01   0.294E+02 -.301E+02 -.262E+01   0.116E+01 0.526E+00 -.394E+00   -.115E-03 0.128E-03 -.116E-03
   0.826E+00 0.998E+00 -.779E+02   -.912E+00 -.123E+01 0.857E+02   0.869E-01 0.229E+00 -.783E+01   -.216E-05 0.793E-05 -.247E-05
   -.122E+02 -.209E+02 -.339E+02   0.143E+02 0.259E+02 0.372E+02   -.209E+01 -.508E+01 -.335E+01   -.207E-04 -.433E-04 -.145E-04
   -.326E+00 -.369E+00 -.755E+02   0.377E+00 0.429E+00 0.834E+02   -.503E-01 -.590E-01 -.785E+01   -.176E-05 -.955E-06 -.230E-04
   -.113E-01 0.343E+00 -.750E+02   0.126E-01 -.372E+00 0.828E+02   -.650E-03 0.296E-01 -.786E+01   -.197E-05 0.272E-05 0.109E-04
   -.156E+01 -.655E+01 0.515E+02   0.173E+01 0.718E+01 -.581E+02   -.175E+00 -.641E+00 0.666E+01   -.262E-04 -.457E-04 0.117E-03
   -.762E+00 -.401E+00 -.713E+02   0.849E+00 0.479E+00 0.792E+02   -.875E-01 -.775E-01 -.787E+01   -.395E-05 -.450E-05 -.150E-04
   0.199E+02 0.418E+02 -.324E+02   -.226E+02 -.481E+02 0.358E+02   0.271E+01 0.628E+01 -.345E+01   -.195E-04 -.382E-04 0.671E-04
 -----------------------------------------------------------------------------------------------
   -.242E+00 -.135E+01 -.979E+02   0.526E-12 -.497E-13 -.398E-12   0.244E+00 0.136E+01 0.979E+02   0.420E-03 0.107E-02 0.109E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84568      0.68208      0.43308         0.000518      0.001026      0.000307
      2.71859      0.59484      7.40913        -0.002100      0.000337      0.000416
      2.89456      0.69386     14.24622        -0.001693     -0.000219      0.000940
      1.87313      7.54371      6.39515         0.001571      0.001794      0.000575
      1.99846      7.58366     13.29045         0.001052      0.001339     -0.001238
      1.86970      7.54922     20.22109        -0.000327      0.000418      0.000734
      7.54964      2.10934      0.43803         0.001138      0.000425      0.000651
      7.62560      2.08278      7.38472         0.004013     -0.000416      0.001835
      7.48973      2.11074     14.26838         0.001017     -0.001775      0.001416
     -2.65618      6.12051      6.36947         0.000908      0.000595     -0.000282
     -2.85097      6.21922     13.26119        -0.002361      0.000324     -0.001230
     -2.70317      6.13157     20.21440         0.000193      0.000812      0.000203
      3.94394      5.47233      0.44113         0.000382      0.001147      0.000398
      3.97397      5.55332      7.38290         0.001337     -0.002310     -0.001100
      3.95475      5.47395     14.28716        -0.000546      0.002815      0.000789
      0.82626      2.87759      6.41855         0.000637      0.002631      0.000188
      0.77742      2.42999     13.07271         0.000018     -0.006606     -0.004235
      0.82396      2.83824     20.20047         0.000364     -0.000511     -0.000274
      1.94206      7.59622      3.89597         0.000452      0.002028      0.000783
      1.97829      7.55649     10.79732        -0.009000     -0.004774     -0.001646
      1.94664      7.58707     17.72271         0.000664      0.000795      0.000709
      2.90602      0.72434      2.93492         0.000730      0.001141      0.000404
      2.96436      0.74919      9.88840        -0.001525     -0.000611      0.000237
      2.87797      0.72497     16.75152         0.000364      0.001205      0.000626
     -2.74342      6.14563      3.87359         0.002193      0.000471     -0.000202
     -2.73682      6.12968     10.77740         0.006358     -0.003471     -0.001107
     -2.75054      6.13889     17.71196         0.000044     -0.000036      0.000155
      7.46742      2.15049      2.93834         0.000297      0.001257      0.000676
      7.36754      2.22600      9.86033         0.001703     -0.000673      0.001267
      7.47852      2.18213     16.76591        -0.002107      0.001015      0.001224
      0.82774      2.76827      3.91249         0.000629      0.000799      0.000389
      0.86164      3.00622     10.65777         0.000927      0.001600     -0.002109
      0.82662      2.82850     17.69492         0.000226      0.000649     -0.000375
      3.95428      5.38441      2.94218         0.000878      0.000769      0.000283
      3.94388      5.44704      9.88412         0.000235      0.001538     -0.000544
      3.94162      5.32113     16.78286         0.000107     -0.002159      0.000360
     -0.83998      4.02063      1.68563         0.000793      0.000929      0.000398
     -0.89402      4.07692      8.60371        -0.000106      0.001070      0.001756
     -0.82091      4.00314     15.45100         0.000797     -0.001174      0.000884
      5.62162      4.25901      5.13490         0.001161      0.000756     -0.000585
      5.69105      4.17966     12.04645        -0.000148     -0.000385     -0.001162
      5.62559      4.24276     18.97158         0.000323      0.000549      0.000668
      1.70999      5.52067      1.69280         0.000576      0.001304      0.000790
      1.72093      5.56293      8.60365         0.000977      0.000279     -0.001322
      1.71256      5.55157     15.52228        -0.000174      0.001478      0.001216
      3.05995      2.72447      5.15631         0.000621      0.001103      0.000148
      3.06906      2.69600     11.99281         0.000659      0.000443     -0.000864
      3.06393      2.74473     18.94866         0.000142      0.000685     -0.000195
     -0.85705      6.99224      1.68274         0.000799      0.001084      0.000314
     -0.84815      6.98412      8.63732         0.000337      0.001654     -0.000849
     -0.86837      6.99473     15.51902        -0.001275     -0.000126      0.001166
      5.65180      1.28814      5.15174         0.001114      0.002014      0.001403
      5.65617      1.25490     12.03711        -0.000694      0.000063     -0.000822
      5.63955      1.28089     18.95650        -0.000005      0.000327      0.000602
      5.02898      1.03160      1.64350         0.000638      0.001187      0.000191
      4.98877      1.04129      8.46580        -0.001681      0.001845     -0.000518
      5.03873      1.03004     15.50191        -0.000569     -0.000143     -0.000732
     -0.24783      7.25111      5.10336         0.001022      0.001820      0.001577
     -0.15982      7.19230     12.05978        -0.003685      0.000786      0.006391
     -0.24661      7.24019     18.91389         0.000073      0.000511      0.000001
      6.15122      3.83434      1.63384         0.000680      0.000878     -0.000299
      6.12219      3.84160      8.44804         0.001144     -0.001267      0.000592
      6.15384      3.86799     15.45678         0.000443      0.000259     -0.001872
     -1.36558      4.41300      5.08879         0.001142      0.000679      0.000503
     -1.34892      4.52888     12.13044         0.000346     -0.002453      0.004842
     -1.36867      4.43241     18.94188         0.000162      0.000390      0.000893
      3.15273      3.40026      1.64163         0.000293      0.001045      0.000201
      3.16568      3.44907      8.54590         0.000280      0.000462      0.000841
      3.09868      3.39437     15.41094        -0.001016      0.000913     -0.002618
      1.62441      4.85196      5.10192         0.000797      0.001325     -0.000806
      1.60459      4.75122     12.28512        -0.001626     -0.002018      0.002738
      1.61512      4.86292     18.94556         0.000013      0.000304      0.000609
      4.77754      8.26790      1.91485         0.000462      0.000752      0.000761
      4.72207      8.20009      9.13434        -0.002515     -0.007249     -0.000205
      4.76583      8.26510     15.85973        -0.000370      0.000065      0.001651
      4.78025      8.25753      5.36410         0.001042      0.000948     -0.000730
      0.06568      0.21419     11.83000        -0.005892     -0.008423     -0.007871
      4.77659      8.26468     19.16366         0.000074      0.000218     -0.000073
      1.19377      2.06693      1.66297         0.000299      0.000772      0.000284
      1.18351      2.03970      8.56421        -0.000449      0.001766     -0.000996
      1.16887      2.02043     15.51457        -0.000463     -0.000332     -0.000838
      3.57679      6.19707      5.10147         0.000522      0.001221     -0.000175
      3.55879      6.13165     12.12459        -0.001804     -0.000246     -0.000044
      3.57396      6.19077     18.96697         0.000223      0.000096      0.000132
      2.38595      8.27047      1.66327         0.000502      0.000879      0.000530
      7.09693      0.02668      8.54184        -0.001999     -0.000112      0.001149
      7.18682      0.01006     15.54623        -0.000234     -0.000356      0.000337
     -2.38630      8.26811      5.09158         0.000698      0.000838      0.000086
     -2.17701      8.24426     12.05109        -0.002974     -0.000095      0.000777
     -2.37740      8.26967     18.95985         0.000186      0.000654      0.000366
      5.96979      6.19678      1.65785         0.000451      0.000830      0.000282
     -3.43644      6.18293      8.51448         0.003750     -0.001271      0.000287
      5.94206      6.22443     15.53689        -0.000261      0.000316     -0.000012
      8.35735      2.05352      5.09712         0.000591      0.000653      0.000445
      7.98345      2.26473     12.05049         0.000553     -0.002121      0.001588
      8.35378      2.07098     18.96245        -0.000054      0.000307      0.000430
      0.01569      5.51621      6.83676         0.000825      0.000330      0.000423
      0.00815      5.58089     13.85684        -0.000636     -0.000613      0.001879
      0.00290      5.52272     20.69478         0.000558      0.001044      0.000555
      4.75584      2.79085      6.78606        -0.000142      0.002968      0.000206
      4.74205      2.73412     13.78566        -0.000566     -0.000146     -0.000771
      4.77195      2.75013     20.66566        -0.000027      0.000685      0.000124
      4.78064      2.75498      3.38191         0.000943      0.000936      0.000122
      4.75774      2.74648     10.25551         0.000144     -0.000090      0.000015
      4.77464      2.78414     17.25587         0.000229      0.000515     -0.000137
     -0.00310      5.51640      3.37088         0.000270      0.001567      0.000518
      0.05037      5.44761     10.30855        -0.000114      0.002128      0.001472
     -0.00299      5.49260     17.24487        -0.000248     -0.000090      0.000993
      3.67637      0.25001      1.67281         0.000640      0.001233      0.000308
      3.65640      0.23551      8.59323        -0.001238      0.000075     -0.000257
      3.68310      0.25628     15.51717        -0.000776      0.000737      0.000793
      1.10739      8.02743      5.13082         0.001002      0.001593      0.001158
      1.17630      8.00242     12.04529        -0.002827     -0.000554      0.000573
      1.10587      8.02226     18.95646         0.000052      0.001067      0.000652
      7.50260      3.05070      1.67297         0.000609      0.000913      0.000288
      7.47940      3.07873      8.56303         0.002428      0.000203      0.001435
      7.49146      3.06737     15.49821        -0.000452     -0.000604      0.000811
     -2.70704      5.21032      5.10992         0.001623      0.000857     -0.000233
     -2.73767      5.25489     12.05393         0.001127     -0.001290      0.000136
     -2.72071      5.21559     18.96334        -0.000202      0.000156      0.000625
      3.15537      4.96236      1.67879         0.000547      0.001032      0.000403
      3.16918      5.01241      8.59302        -0.000342     -0.000211     -0.001240
      3.14090      4.95254     15.50922         0.000093      0.000325      0.000132
      1.61488      3.28981      5.14277         0.000300      0.001618     -0.000348
      1.61067      3.21889     11.99624        -0.000828     -0.001558     -0.001035
      1.61679      3.29988     18.95085         0.000585      0.000078      0.000015
      4.76949      8.22899      6.34146         0.000853     -0.000165     -0.001535
      0.39986      1.04254     12.32634        -0.003887     -0.009076     -0.010137
     -4.76897      8.27222     20.14244         0.000262      0.000443      0.000217
      4.77775      8.26414      2.89310         0.000596      0.000865      0.001124
      0.10396      0.33787     10.81758        -0.005659     -0.011440     -0.009856
     -4.77494      8.27524     16.83922         0.000176      0.000592      0.001766
      4.37512      7.38985      9.57372        -0.001909     -0.008176     -0.006661
 -----------------------------------------------------------------------------------
    total drift:                                0.002709      0.003175     -0.006653


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70449121 eV

  energy  without entropy=     -941.70449121  energy(sigma->0) =     -941.70449121
 
 d Force = 0.2171178E-04[ 0.206E-04, 0.228E-04]  d Energy = 0.2161581E-04 0.960E-07
 d Force = 0.5172087E-02[ 0.517E-02, 0.518E-02]  d Ewald  = 0.5172087E-02 0.194E-09


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.55913     -4.48590     -0.29977
     -4.48590    -51.63822      0.03480
     -0.29977      0.03480    -49.88027
  FORCES: max atom, RMS     0.016126    0.003351
  FORCE total and by dimension    0.038640    0.011440
  Stress total and by dimension   86.907799   51.638223
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.720E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2876
 eigenvalue spectrum of G is  0.2876


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


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

 real space projection operators:
  total allocation   :      61458.05 KBytes
  max/ min on nodes  :       5759.39       4792.75

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    6.80: real time    6.84


----------------------------------------- Iteration   38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.5054598E-04  (-0.1066109E-02)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841869 magnetization 

 Broyden mixing:
  rms(total) = 0.20048E-02    rms(broyden)= 0.19903E-02
  rms(prec ) = 0.20438E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96501439
  -Hartree energ DENC   =    -17320.52875650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94294982
  PAW double counting   =    101777.97362130  -101774.53034789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66539460
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70454179 eV

  energy without entropy =     -941.70454179  energy(sigma->0) =     -941.70454179


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




----------------------------------------- Iteration   38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4164
 total energy-change (2. order) :-0.2400762E-04  (-0.2670523E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841735 magnetization 

 Broyden mixing:
  rms(total) = 0.97501E-03    rms(broyden)= 0.97155E-03
  rms(prec ) = 0.10169E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9250
  0.9250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96501439
  -Hartree energ DENC   =    -17320.53195005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94320158
  PAW double counting   =    101778.04708053  -101774.60383764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66244630
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70456580 eV

  energy without entropy =     -941.70456580  energy(sigma->0) =     -941.70456580


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




----------------------------------------- Iteration   38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.68
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.10

 eigenvalue-minimisations  :  3711
 total energy-change (2. order) : 0.1852648E-05  (-0.7650011E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841782 magnetization 

 Broyden mixing:
  rms(total) = 0.62828E-03    rms(broyden)= 0.62786E-03
  rms(prec ) = 0.65702E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6802
  1.0349  2.3256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96501439
  -Hartree energ DENC   =    -17320.53130621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94318109
  PAW double counting   =    101778.07522907  -101774.63203260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66302139
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70456395 eV

  energy without entropy =     -941.70456395  energy(sigma->0) =     -941.70456395


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




----------------------------------------- Iteration   38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.60: real time    0.60
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.96

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.3403984E-06  (-0.5808132E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841782 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.96501439
  -Hartree energ DENC   =    -17320.53042664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94316294
  PAW double counting   =    101778.10662628  -101774.66351711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66379516
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70456360 eV

  energy without entropy =     -941.70456360  energy(sigma->0) =     -941.70456360


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




 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 -71.2508       2 -71.6409       3 -71.5777       4 -71.3779       5 -71.7979
       6 -71.2406       7 -71.2391       8 -71.6271       9 -71.6102      10 -71.4175
      11 -71.7466      12 -71.2555      13 -71.2531      14 -71.5253      15 -71.5877
      16 -71.3833      17 -72.0725      18 -71.2389      19 -71.3378      20 -71.8019
      21 -71.3051      22 -71.2377      23 -71.6533      24 -71.4479      25 -71.3513
      26 -71.7176      27 -71.3149      28 -71.2281      29 -71.7144      30 -71.4314
      31 -71.3388      32 -71.7468      33 -71.3172      34 -71.2399      35 -71.7292
      36 -71.4487      37 -71.4662      38 -71.8192      39 -71.7826      40 -71.6161
      41 -72.0381      42 -71.5172      43 -71.4723      44 -71.7564      45 -71.7430
      46 -71.6225      47 -71.9630      48 -71.5131      49 -71.4712      50 -71.8236
      51 -71.7724      52 -71.5918      53 -72.1138      54 -71.5004      55 -71.4471
      56 -71.8757      57 -71.7093      58 -71.5666      59 -72.1242      60 -71.4860
      61 -71.4421      62 -71.8309      63 -71.6981      64 -71.5633      65 -72.0458
      66 -71.4966      67 -71.4528      68 -71.7814      69 -71.7341      70 -71.5794
      71 -72.0402      72 -71.4909      73 -70.9229      74 -71.5007      75 -71.0875
      76 -71.0888      77 -73.3975      78 -70.9729      79 -44.3501      80 -44.9483
      81 -44.6946      82 -44.4528      83 -45.2546      84 -44.3769      85 -44.3188
      86 -44.7501      87 -44.5226      88 -44.4660      89 -44.9458      90 -44.3793
      91 -44.3208      92 -44.8318      93 -44.5342      94 -44.4529      95 -45.0750
      96 -44.3678      97 -44.8673      98 -44.8938      99 -44.6453     100 -44.7203
     101 -45.0310     102 -44.5667     103 -44.7144     104 -45.0856     105 -44.8097
     106 -44.6208     107 -45.0482     108 -44.7251     109 -86.2862     110 -86.6774
     111 -86.5528     112 -86.4020     113 -86.8784     114 -86.3194     115 -86.2812
     116 -86.6721     117 -86.5623     118 -86.4204     119 -86.8117     120 -86.3305
     121 -86.2895     122 -86.6422     123 -86.5612     124 -86.4189     125 -86.8957
     126 -86.3271     127 -35.8458     128 -36.6908     129 -35.6910     130 -35.6505
     131 -36.2518     132 -35.7144     133 -36.2236
 
 
 
 E-fermi :   2.2561     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3683      2.00000
      2     -36.2194      2.00000
      3     -36.1962      2.00000
      4     -36.1616      2.00000
      5     -36.1464      2.00000
      6     -36.0855      2.00000
      7     -36.0608      2.00000
      8     -36.0276      2.00000
      9     -35.9758      2.00000
     10     -35.9555      2.00000
     11     -35.9190      2.00000
     12     -35.8777      2.00000
     13     -35.8535      2.00000
     14     -35.8434      2.00000
     15     -35.8218      2.00000
     16     -35.8133      2.00000
     17     -35.7597      2.00000
     18     -35.7368      2.00000
     19     -35.6860      2.00000
     20     -35.6602      2.00000
     21     -35.6491      2.00000
     22     -35.5900      2.00000
     23     -35.5779      2.00000
     24     -35.5762      2.00000
     25     -35.5040      2.00000
     26     -35.5010      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6249      2.00000
     32     -18.5523      2.00000
     33     -18.5351      2.00000
     34     -18.4084      2.00000
     35     -18.3705      2.00000
     36     -18.2972      2.00000
     37     -18.2739      2.00000
     38     -18.2349      2.00000
     39     -18.2329      2.00000
     40     -18.1565      2.00000
     41     -18.1346      2.00000
     42     -18.0879      2.00000
     43     -18.0757      2.00000
     44     -18.0671      2.00000
     45     -18.0112      2.00000
     46     -18.0047      2.00000
     47     -17.9805      2.00000
     48     -17.8987      2.00000
     49     -17.8958      2.00000
     50     -17.6696      2.00000
     51     -17.5607      2.00000
     52     -17.5158      2.00000
     53     -17.5052      2.00000
     54     -17.4724      2.00000
     55     -17.4299      2.00000
     56     -17.4109      2.00000
     57     -17.3944      2.00000
     58     -17.3579      2.00000
     59     -17.3413      2.00000
     60     -17.3189      2.00000
     61     -17.2985      2.00000
     62     -17.2940      2.00000
     63     -17.2820      2.00000
     64     -17.2621      2.00000
     65     -17.2428      2.00000
     66     -17.2357      2.00000
     67     -17.1962      2.00000
     68     -17.1789      2.00000
     69     -17.1743      2.00000
     70     -17.1623      2.00000
     71     -17.1559      2.00000
     72     -17.1496      2.00000
     73     -17.1405      2.00000
     74     -17.1343      2.00000
     75     -17.1184      2.00000
     76     -17.1039      2.00000
     77     -17.0873      2.00000
     78     -17.0798      2.00000
     79     -17.0607      2.00000
     80     -17.0557      2.00000
     81     -17.0515      2.00000
     82     -17.0290      2.00000
     83     -17.0117      2.00000
     84     -17.0114      2.00000
     85     -17.0072      2.00000
     86     -16.9883      2.00000
     87     -16.9804      2.00000
     88     -16.9773      2.00000
     89     -16.9655      2.00000
     90     -16.9630      2.00000
     91     -16.9558      2.00000
     92     -16.9456      2.00000
     93     -16.9409      2.00000
     94     -16.9292      2.00000
     95     -16.9120      2.00000
     96     -16.9026      2.00000
     97     -16.8850      2.00000
     98     -16.8776      2.00000
     99     -16.8709      2.00000
    100     -16.8587      2.00000
    101     -16.8457      2.00000
    102     -16.8421      2.00000
    103     -16.8310      2.00000
    104     -16.8276      2.00000
    105     -16.8179      2.00000
    106     -16.8100      2.00000
    107     -16.8021      2.00000
    108     -16.7889      2.00000
    109     -16.7807      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7385      2.00000
    113     -16.7173      2.00000
    114     -16.7156      2.00000
    115     -16.7133      2.00000
    116     -16.7076      2.00000
    117     -16.6935      2.00000
    118     -16.6908      2.00000
    119     -16.6737      2.00000
    120     -16.6613      2.00000
    121     -16.6462      2.00000
    122     -16.6330      2.00000
    123     -16.6132      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5896      2.00000
    127     -16.5796      2.00000
    128     -16.5761      2.00000
    129     -16.5558      2.00000
    130     -16.5541      2.00000
    131     -16.5400      2.00000
    132     -16.5020      2.00000
    133     -16.5003      2.00000
    134     -16.4688      2.00000
    135     -16.4310      2.00000
    136     -16.4306      2.00000
    137     -16.4132      2.00000
    138     -16.3658      2.00000
    139     -16.3573      2.00000
    140     -15.7478      2.00000
    141     -15.6808      2.00000
    142     -15.6696      2.00000
    143     -15.6372      2.00000
    144     -15.5587      2.00000
    145     -15.5038      2.00000
    146     -15.4705      2.00000
    147     -15.4626      2.00000
    148     -15.4398      2.00000
    149     -15.4381      2.00000
    150     -15.4125      2.00000
    151     -15.3828      2.00000
    152     -15.3507      2.00000
    153     -15.3475      2.00000
    154     -15.3455      2.00000
    155     -15.3342      2.00000
    156     -15.3277      2.00000
    157     -15.2937      2.00000
    158     -15.2733      2.00000
    159     -15.2674      2.00000
    160     -15.2379      2.00000
    161     -15.2068      2.00000
    162     -15.1934      2.00000
    163     -15.1902      2.00000
    164     -15.1853      2.00000
    165     -15.1830      2.00000
    166     -15.1623      2.00000
    167     -15.1458      2.00000
    168     -15.1342      2.00000
    169     -15.1279      2.00000
    170     -15.1191      2.00000
    171     -15.1023      2.00000
    172     -15.0997      2.00000
    173     -15.0782      2.00000
    174     -15.0704      2.00000
    175     -15.0699      2.00000
    176     -15.0217      2.00000
    177     -15.0068      2.00000
    178     -15.0049      2.00000
    179     -14.9858      2.00000
    180     -14.9765      2.00000
    181     -14.9726      2.00000
    182     -14.9432      2.00000
    183     -14.9387      2.00000
    184     -14.9331      2.00000
    185     -14.9293      2.00000
    186     -14.9039      2.00000
    187     -14.8791      2.00000
    188     -14.8728      2.00000
    189     -14.8417      2.00000
    190     -14.8393      2.00000
    191     -14.8373      2.00000
    192     -14.7763      2.00000
    193     -14.7719      2.00000
    194     -14.7566      2.00000
    195     -14.6566      2.00000
    196     -14.6415      2.00000
    197     -14.5368      2.00000
    198     -14.4707      2.00000
    199      -6.1894      2.00000
    200      -5.4864      2.00000
    201      -5.2167      2.00000
    202      -5.1763      2.00000
    203      -5.1631      2.00000
    204      -5.1038      2.00000
    205      -5.0171      2.00000
    206      -4.9979      2.00000
    207      -4.9576      2.00000
    208      -4.9083      2.00000
    209      -4.8971      2.00000
    210      -4.8267      2.00000
    211      -4.7770      2.00000
    212      -4.7624      2.00000
    213      -4.6779      2.00000
    214      -4.6713      2.00000
    215      -4.6573      2.00000
    216      -4.6039      2.00000
    217      -4.6025      2.00000
    218      -3.3590      2.00000
    219      -3.3205      2.00000
    220      -3.2833      2.00000
    221      -3.2364      2.00000
    222      -3.1513      2.00000
    223      -3.1007      2.00000
    224      -3.0836      2.00000
    225      -3.0532      2.00000
    226      -3.0512      2.00000
    227      -2.9799      2.00000
    228      -2.9667      2.00000
    229      -2.9568      2.00000
    230      -2.9287      2.00000
    231      -2.9171      2.00000
    232      -2.8986      2.00000
    233      -2.8753      2.00000
    234      -2.8577      2.00000
    235      -2.8524      2.00000
    236      -2.8344      2.00000
    237      -2.8122      2.00000
    238      -2.7974      2.00000
    239      -2.7843      2.00000
    240      -2.7755      2.00000
    241      -2.7657      2.00000
    242      -2.7515      2.00000
    243      -2.7286      2.00000
    244      -2.7115      2.00000
    245      -2.6759      2.00000
    246      -2.6601      2.00000
    247      -2.6439      2.00000
    248      -2.6380      2.00000
    249      -2.6262      2.00000
    250      -2.6173      2.00000
    251      -2.5993      2.00000
    252      -2.5936      2.00000
    253      -2.5502      2.00000
    254      -2.5265      2.00000
    255      -2.5157      2.00000
    256      -2.5115      2.00000
    257      -2.4940      2.00000
    258      -2.4753      2.00000
    259      -2.4626      2.00000
    260      -2.4536      2.00000
    261      -2.3981      2.00000
    262      -2.3836      2.00000
    263      -2.3722      2.00000
    264      -2.3584      2.00000
    265      -2.3529      2.00000
    266      -2.3258      2.00000
    267      -2.3076      2.00000
    268      -2.2946      2.00000
    269      -2.2878      2.00000
    270      -2.2088      2.00000
    271      -2.2041      2.00000
    272      -2.1985      2.00000
    273      -2.1786      2.00000
    274      -2.1748      2.00000
    275      -2.1725      2.00000
    276      -1.9474      2.00000
    277      -1.6404      2.00000
    278      -1.3338      2.00000
    279      -1.2594      2.00000
    280      -1.2420      2.00000
    281      -1.0770      2.00000
    282      -1.0636      2.00000
    283      -1.0099      2.00000
    284      -0.9573      2.00000
    285      -0.9195      2.00000
    286      -0.9152      2.00000
    287      -0.8834      2.00000
    288      -0.8659      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7606      2.00000
    292      -0.7505      2.00000
    293      -0.7173      2.00000
    294      -0.7123      2.00000
    295      -0.6771      2.00000
    296      -0.6503      2.00000
    297      -0.6422      2.00000
    298      -0.6261      2.00000
    299      -0.6086      2.00000
    300      -0.5888      2.00000
    301      -0.5740      2.00000
    302      -0.5642      2.00000
    303      -0.5542      2.00000
    304      -0.5365      2.00000
    305      -0.5184      2.00000
    306      -0.4949      2.00000
    307      -0.4546      2.00000
    308      -0.4362      2.00000
    309      -0.4127      2.00000
    310      -0.4062      2.00000
    311      -0.4016      2.00000
    312      -0.3899      2.00000
    313      -0.3856      2.00000
    314      -0.3763      2.00000
    315      -0.3705      2.00000
    316      -0.3510      2.00000
    317      -0.3205      2.00000
    318      -0.3102      2.00000
    319      -0.2946      2.00000
    320      -0.2839      2.00000
    321      -0.2682      2.00000
    322      -0.2595      2.00000
    323      -0.2312      2.00000
    324      -0.2268      2.00000
    325      -0.1931      2.00000
    326      -0.1846      2.00000
    327      -0.1360      2.00000
    328      -0.1295      2.00000
    329      -0.1202      2.00000
    330      -0.1132      2.00000
    331      -0.1022      2.00000
    332      -0.0966      2.00000
    333      -0.0757      2.00000
    334      -0.0634      2.00000
    335      -0.0359      2.00000
    336      -0.0069      2.00000
    337       0.0008      2.00000
    338       0.0214      2.00000
    339       0.0595      2.00000
    340       0.0712      2.00000
    341       0.0911      2.00000
    342       0.1461      2.00000
    343       0.1547      2.00000
    344       0.1623      2.00000
    345       0.1743      2.00000
    346       0.2077      2.00000
    347       0.2205      2.00000
    348       0.2274      2.00000
    349       0.2612      2.00000
    350       0.2660      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2827      2.00000
    354       0.3081      2.00000
    355       0.3605      2.00000
    356       0.3666      2.00000
    357       0.3738      2.00000
    358       0.3898      2.00000
    359       0.3997      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4443      2.00000
    363       0.5064      2.00000
    364       0.5101      2.00000
    365       0.5558      2.00000
    366       0.6334      2.00000
    367       0.6363      2.00000
    368       0.7345      2.00000
    369       0.7666      2.00000
    370       0.7898      2.00000
    371       0.8848      2.00000
    372       0.9079      2.00000
    373       0.9267      2.00000
    374       0.9808      2.00000
    375       0.9977      2.00000
    376       1.0059      2.00000
    377       1.0260      2.00000
    378       1.0330      2.00000
    379       1.0628      2.00000
    380       1.0635      2.00000
    381       1.0899      2.00000
    382       1.1087      2.00000
    383       1.1326      2.00000
    384       1.1545      2.00000
    385       1.1656      2.00000
    386       1.1726      2.00000
    387       1.1886      2.00000
    388       1.1973      2.00000
    389       1.2066      2.00000
    390       1.2293      2.00000
    391       1.2494      2.00000
    392       1.2777      2.00000
    393       1.2817      2.00000
    394       1.3008      2.00000
    395       1.3063      2.00000
    396       1.3091      2.00000
    397       1.3309      2.00000
    398       1.3598      2.00000
    399       1.3971      2.00000
    400       1.4118      2.00000
    401       1.4253      2.00000
    402       1.4381      2.00000
    403       1.4473      2.00000
    404       1.4674      2.00000
    405       1.4700      2.00000
    406       1.4756      2.00000
    407       1.4967      2.00000
    408       1.5107      2.00000
    409       1.5200      2.00000
    410       1.5575      2.00000
    411       1.5651      2.00000
    412       1.5743      2.00000
    413       1.6015      2.00000
    414       1.6107      2.00000
    415       1.6206      2.00000
    416       1.6386      2.00000
    417       1.6583      2.00000
    418       1.6862      2.00000
    419       1.7052      2.00000
    420       1.7228      2.00000
    421       1.7263      2.00000
    422       1.7563      2.00000
    423       1.7622      2.00000
    424       1.8231      2.00000
    425       1.8296      2.00000
    426       1.8433      2.00000
    427       1.8981      2.00000
    428       1.8992      2.00000
    429       1.9250      2.00000
    430       1.9747      2.00000
    431       1.9810      2.00000
    432       1.9943      2.00000
    433       7.0308      0.00000
    434       7.6764      0.00000
    435       7.7366      0.00000
    436       8.1222      0.00000
    437       8.1596      0.00000
    438       8.2572      0.00000
    439       8.3523      0.00000
    440       8.4157      0.00000
    441       8.4309      0.00000
    442       8.4875      0.00000
    443       8.5136      0.00000
    444       8.5516      0.00000
    445       8.5682      0.00000
    446       8.5923      0.00000
    447       8.6108      0.00000
    448       8.6432      0.00000
    449       8.7008      0.00000
    450       8.7081      0.00000
    451       8.7349      0.00000
    452       8.7501      0.00000
    453       8.7718      0.00000
    454       8.8051      0.00000
    455       8.8397      0.00000
    456       8.8547      0.00000
    457       8.8816      0.00000
    458       8.8910      0.00000
    459       8.9213      0.00000
    460       8.9288      0.00000
    461       8.9331      0.00000
    462       8.9381      0.00000
    463       8.9637      0.00000
    464       8.9711      0.00000
    465       8.9878      0.00000
    466       8.9965      0.00000
    467       9.0314      0.00000
    468       9.0480      0.00000
    469       9.0731      0.00000
    470       9.1041      0.00000
    471       9.1334      0.00000
    472       9.1785      0.00000
    473       9.1909      0.00000
    474       9.2103      0.00000
    475       9.2153      0.00000
    476       9.2274      0.00000
    477       9.2322      0.00000
    478       9.2608      0.00000
    479       9.2716      0.00000
    480       9.2904      0.00000
    481       9.2971      0.00000
    482       9.3036      0.00000
    483       9.3130      0.00000
    484       9.3267      0.00000
    485       9.3555      0.00000
    486       9.3812      0.00000
    487       9.3887      0.00000
    488       9.4179      0.00000
    489       9.4307      0.00000
    490       9.4423      0.00000
    491       9.4625      0.00000
    492       9.4669      0.00000
    493       9.4789      0.00000
    494       9.4819      0.00000
    495       9.5046      0.00000
    496       9.5160      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5613      0.00000
    500       9.5847      0.00000
    501       9.6119      0.00000
    502       9.6162      0.00000
    503       9.6248      0.00000
    504       9.6380      0.00000
    505       9.6527      0.00000
    506       9.6622      0.00000
    507       9.6766      0.00000
    508       9.6783      0.00000
    509       9.6887      0.00000
    510       9.7168      0.00000
    511       9.7209      0.00000
    512       9.7321      0.00000
    513       9.7601      0.00000
    514       9.7627      0.00000
    515       9.7792      0.00000
    516       9.7963      0.00000
    517       9.8032      0.00000
    518       9.8073      0.00000
    519       9.8281      0.00000
    520       9.8439      0.00000
    521       9.8485      0.00000
    522       9.8666      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3683      2.00000
      2     -36.2194      2.00000
      3     -36.1962      2.00000
      4     -36.1616      2.00000
      5     -36.1464      2.00000
      6     -36.0855      2.00000
      7     -36.0608      2.00000
      8     -36.0276      2.00000
      9     -35.9758      2.00000
     10     -35.9555      2.00000
     11     -35.9190      2.00000
     12     -35.8777      2.00000
     13     -35.8535      2.00000
     14     -35.8434      2.00000
     15     -35.8218      2.00000
     16     -35.8133      2.00000
     17     -35.7596      2.00000
     18     -35.7368      2.00000
     19     -35.6860      2.00000
     20     -35.6602      2.00000
     21     -35.6491      2.00000
     22     -35.5900      2.00000
     23     -35.5780      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5010      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6546      2.00000
     32     -18.5729      2.00000
     33     -18.4967      2.00000
     34     -18.4366      2.00000
     35     -18.3560      2.00000
     36     -18.3235      2.00000
     37     -18.2688      2.00000
     38     -18.2407      2.00000
     39     -18.2003      2.00000
     40     -18.1615      2.00000
     41     -18.1042      2.00000
     42     -18.0825      2.00000
     43     -18.0666      2.00000
     44     -18.0514      2.00000
     45     -18.0287      2.00000
     46     -18.0072      2.00000
     47     -17.9755      2.00000
     48     -17.9199      2.00000
     49     -17.8666      2.00000
     50     -17.6246      2.00000
     51     -17.5949      2.00000
     52     -17.5039      2.00000
     53     -17.4854      2.00000
     54     -17.4649      2.00000
     55     -17.4481      2.00000
     56     -17.4289      2.00000
     57     -17.3841      2.00000
     58     -17.3615      2.00000
     59     -17.3305      2.00000
     60     -17.3178      2.00000
     61     -17.3099      2.00000
     62     -17.2782      2.00000
     63     -17.2697      2.00000
     64     -17.2552      2.00000
     65     -17.2356      2.00000
     66     -17.2256      2.00000
     67     -17.2104      2.00000
     68     -17.2047      2.00000
     69     -17.1793      2.00000
     70     -17.1637      2.00000
     71     -17.1576      2.00000
     72     -17.1506      2.00000
     73     -17.1422      2.00000
     74     -17.1335      2.00000
     75     -17.1200      2.00000
     76     -17.1153      2.00000
     77     -17.1067      2.00000
     78     -17.0794      2.00000
     79     -17.0679      2.00000
     80     -17.0591      2.00000
     81     -17.0558      2.00000
     82     -17.0331      2.00000
     83     -17.0295      2.00000
     84     -17.0168      2.00000
     85     -17.0038      2.00000
     86     -16.9901      2.00000
     87     -16.9843      2.00000
     88     -16.9801      2.00000
     89     -16.9711      2.00000
     90     -16.9628      2.00000
     91     -16.9520      2.00000
     92     -16.9432      2.00000
     93     -16.9370      2.00000
     94     -16.9291      2.00000
     95     -16.9184      2.00000
     96     -16.9021      2.00000
     97     -16.8909      2.00000
     98     -16.8811      2.00000
     99     -16.8598      2.00000
    100     -16.8474      2.00000
    101     -16.8440      2.00000
    102     -16.8386      2.00000
    103     -16.8372      2.00000
    104     -16.8243      2.00000
    105     -16.8206      2.00000
    106     -16.8102      2.00000
    107     -16.8010      2.00000
    108     -16.7746      2.00000
    109     -16.7696      2.00000
    110     -16.7660      2.00000
    111     -16.7515      2.00000
    112     -16.7421      2.00000
    113     -16.7339      2.00000
    114     -16.7256      2.00000
    115     -16.7185      2.00000
    116     -16.7149      2.00000
    117     -16.7055      2.00000
    118     -16.6829      2.00000
    119     -16.6664      2.00000
    120     -16.6558      2.00000
    121     -16.6311      2.00000
    122     -16.6285      2.00000
    123     -16.6110      2.00000
    124     -16.6065      2.00000
    125     -16.6016      2.00000
    126     -16.5880      2.00000
    127     -16.5852      2.00000
    128     -16.5735      2.00000
    129     -16.5598      2.00000
    130     -16.5511      2.00000
    131     -16.5388      2.00000
    132     -16.5148      2.00000
    133     -16.4877      2.00000
    134     -16.4747      2.00000
    135     -16.4448      2.00000
    136     -16.4162      2.00000
    137     -16.3975      2.00000
    138     -16.3788      2.00000
    139     -16.3605      2.00000
    140     -15.7445      2.00000
    141     -15.6900      2.00000
    142     -15.6728      2.00000
    143     -15.5994      2.00000
    144     -15.5509      2.00000
    145     -15.5134      2.00000
    146     -15.4944      2.00000
    147     -15.4764      2.00000
    148     -15.4367      2.00000
    149     -15.4172      2.00000
    150     -15.4093      2.00000
    151     -15.3907      2.00000
    152     -15.3780      2.00000
    153     -15.3564      2.00000
    154     -15.3381      2.00000
    155     -15.3245      2.00000
    156     -15.3131      2.00000
    157     -15.2878      2.00000
    158     -15.2745      2.00000
    159     -15.2606      2.00000
    160     -15.2369      2.00000
    161     -15.2207      2.00000
    162     -15.2155      2.00000
    163     -15.2006      2.00000
    164     -15.1891      2.00000
    165     -15.1796      2.00000
    166     -15.1560      2.00000
    167     -15.1518      2.00000
    168     -15.1448      2.00000
    169     -15.1284      2.00000
    170     -15.1210      2.00000
    171     -15.0974      2.00000
    172     -15.0815      2.00000
    173     -15.0709      2.00000
    174     -15.0641      2.00000
    175     -15.0597      2.00000
    176     -15.0517      2.00000
    177     -15.0261      2.00000
    178     -15.0139      2.00000
    179     -15.0075      2.00000
    180     -14.9804      2.00000
    181     -14.9651      2.00000
    182     -14.9566      2.00000
    183     -14.9409      2.00000
    184     -14.9274      2.00000
    185     -14.9010      2.00000
    186     -14.8981      2.00000
    187     -14.8775      2.00000
    188     -14.8656      2.00000
    189     -14.8431      2.00000
    190     -14.8387      2.00000
    191     -14.8048      2.00000
    192     -14.7854      2.00000
    193     -14.7691      2.00000
    194     -14.7476      2.00000
    195     -14.6421      2.00000
    196     -14.6316      2.00000
    197     -14.5256      2.00000
    198     -14.4751      2.00000
    199      -6.1999      2.00000
    200      -5.3759      2.00000
    201      -5.2772      2.00000
    202      -5.1908      2.00000
    203      -5.1268      2.00000
    204      -5.0486      2.00000
    205      -5.0295      2.00000
    206      -4.9994      2.00000
    207      -4.9503      2.00000
    208      -4.9147      2.00000
    209      -4.9071      2.00000
    210      -4.8248      2.00000
    211      -4.8026      2.00000
    212      -4.7802      2.00000
    213      -4.7150      2.00000
    214      -4.6853      2.00000
    215      -4.6670      2.00000
    216      -4.6149      2.00000
    217      -4.5474      2.00000
    218      -3.5732      2.00000
    219      -3.4372      2.00000
    220      -3.3344      2.00000
    221      -3.2508      2.00000
    222      -3.1604      2.00000
    223      -3.1492      2.00000
    224      -3.1209      2.00000
    225      -3.1049      2.00000
    226      -3.0730      2.00000
    227      -3.0298      2.00000
    228      -3.0026      2.00000
    229      -2.9779      2.00000
    230      -2.9753      2.00000
    231      -2.9499      2.00000
    232      -2.9215      2.00000
    233      -2.9075      2.00000
    234      -2.8720      2.00000
    235      -2.8446      2.00000
    236      -2.8270      2.00000
    237      -2.8135      2.00000
    238      -2.7986      2.00000
    239      -2.7668      2.00000
    240      -2.7604      2.00000
    241      -2.7510      2.00000
    242      -2.7409      2.00000
    243      -2.7177      2.00000
    244      -2.7044      2.00000
    245      -2.6830      2.00000
    246      -2.6694      2.00000
    247      -2.6478      2.00000
    248      -2.6219      2.00000
    249      -2.6100      2.00000
    250      -2.6029      2.00000
    251      -2.5846      2.00000
    252      -2.5599      2.00000
    253      -2.5433      2.00000
    254      -2.5314      2.00000
    255      -2.5194      2.00000
    256      -2.5151      2.00000
    257      -2.4950      2.00000
    258      -2.4497      2.00000
    259      -2.4315      2.00000
    260      -2.4010      2.00000
    261      -2.3888      2.00000
    262      -2.3832      2.00000
    263      -2.3663      2.00000
    264      -2.3319      2.00000
    265      -2.3115      2.00000
    266      -2.2879      2.00000
    267      -2.2647      2.00000
    268      -2.2430      2.00000
    269      -2.2280      2.00000
    270      -2.2216      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1260      2.00000
    274      -2.0991      2.00000
    275      -2.0663      2.00000
    276      -1.9475      2.00000
    277      -1.6342      2.00000
    278      -1.3116      2.00000
    279      -1.1957      2.00000
    280      -1.0784      2.00000
    281      -1.0683      2.00000
    282      -1.0144      2.00000
    283      -0.9716      2.00000
    284      -0.9457      2.00000
    285      -0.9170      2.00000
    286      -0.8673      2.00000
    287      -0.8256      2.00000
    288      -0.8105      2.00000
    289      -0.8085      2.00000
    290      -0.7737      2.00000
    291      -0.7690      2.00000
    292      -0.7422      2.00000
    293      -0.7168      2.00000
    294      -0.7115      2.00000
    295      -0.6754      2.00000
    296      -0.6642      2.00000
    297      -0.6581      2.00000
    298      -0.6315      2.00000
    299      -0.6153      2.00000
    300      -0.6028      2.00000
    301      -0.5898      2.00000
    302      -0.5739      2.00000
    303      -0.5536      2.00000
    304      -0.5284      2.00000
    305      -0.5128      2.00000
    306      -0.4888      2.00000
    307      -0.4830      2.00000
    308      -0.4538      2.00000
    309      -0.4456      2.00000
    310      -0.4233      2.00000
    311      -0.3954      2.00000
    312      -0.3945      2.00000
    313      -0.3686      2.00000
    314      -0.3657      2.00000
    315      -0.3552      2.00000
    316      -0.3288      2.00000
    317      -0.3206      2.00000
    318      -0.3145      2.00000
    319      -0.3048      2.00000
    320      -0.2951      2.00000
    321      -0.2627      2.00000
    322      -0.2437      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2178      2.00000
    326      -0.2052      2.00000
    327      -0.1795      2.00000
    328      -0.1589      2.00000
    329      -0.1523      2.00000
    330      -0.1333      2.00000
    331      -0.1267      2.00000
    332      -0.1069      2.00000
    333      -0.0750      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0032      2.00000
    338       0.0112      2.00000
    339       0.0332      2.00000
    340       0.0416      2.00000
    341       0.0531      2.00000
    342       0.0803      2.00000
    343       0.0924      2.00000
    344       0.1123      2.00000
    345       0.1516      2.00000
    346       0.1569      2.00000
    347       0.1955      2.00000
    348       0.2056      2.00000
    349       0.2172      2.00000
    350       0.2309      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2918      2.00000
    354       0.3219      2.00000
    355       0.3274      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4134      2.00000
    359       0.4463      2.00000
    360       0.4607      2.00000
    361       0.4761      2.00000
    362       0.5141      2.00000
    363       0.5352      2.00000
    364       0.5710      2.00000
    365       0.6213      2.00000
    366       0.6712      2.00000
    367       0.6902      2.00000
    368       0.7059      2.00000
    369       0.7121      2.00000
    370       0.7404      2.00000
    371       0.8229      2.00000
    372       0.8967      2.00000
    373       0.9174      2.00000
    374       0.9533      2.00000
    375       0.9810      2.00000
    376       0.9852      2.00000
    377       1.0444      2.00000
    378       1.0657      2.00000
    379       1.0671      2.00000
    380       1.0873      2.00000
    381       1.1112      2.00000
    382       1.1211      2.00000
    383       1.1333      2.00000
    384       1.1681      2.00000
    385       1.1953      2.00000
    386       1.2109      2.00000
    387       1.2174      2.00000
    388       1.2363      2.00000
    389       1.2474      2.00000
    390       1.2622      2.00000
    391       1.2702      2.00000
    392       1.2813      2.00000
    393       1.2950      2.00000
    394       1.3165      2.00000
    395       1.3203      2.00000
    396       1.3271      2.00000
    397       1.3477      2.00000
    398       1.3681      2.00000
    399       1.3921      2.00000
    400       1.4021      2.00000
    401       1.4071      2.00000
    402       1.4229      2.00000
    403       1.4409      2.00000
    404       1.4517      2.00000
    405       1.4593      2.00000
    406       1.4595      2.00000
    407       1.4841      2.00000
    408       1.4985      2.00000
    409       1.5068      2.00000
    410       1.5146      2.00000
    411       1.5557      2.00000
    412       1.5595      2.00000
    413       1.5818      2.00000
    414       1.5849      2.00000
    415       1.5999      2.00000
    416       1.6144      2.00000
    417       1.6239      2.00000
    418       1.6445      2.00000
    419       1.6766      2.00000
    420       1.7071      2.00000
    421       1.7219      2.00000
    422       1.7418      2.00000
    423       1.7466      2.00000
    424       1.7598      2.00000
    425       1.7671      2.00000
    426       1.7978      2.00000
    427       1.8282      2.00000
    428       1.8818      2.00000
    429       1.9217      2.00000
    430       1.9326      2.00000
    431       1.9938      2.00000
    432       2.0283      2.00000
    433       7.6126      0.00000
    434       7.9577      0.00000
    435       8.0495      0.00000
    436       8.1076      0.00000
    437       8.1917      0.00000
    438       8.2181      0.00000
    439       8.2925      0.00000
    440       8.3913      0.00000
    441       8.4105      0.00000
    442       8.4513      0.00000
    443       8.4769      0.00000
    444       8.5129      0.00000
    445       8.5441      0.00000
    446       8.5987      0.00000
    447       8.6070      0.00000
    448       8.6458      0.00000
    449       8.6527      0.00000
    450       8.6724      0.00000
    451       8.7014      0.00000
    452       8.7512      0.00000
    453       8.7705      0.00000
    454       8.8011      0.00000
    455       8.8064      0.00000
    456       8.8203      0.00000
    457       8.8477      0.00000
    458       8.8656      0.00000
    459       8.8875      0.00000
    460       8.9161      0.00000
    461       8.9211      0.00000
    462       8.9686      0.00000
    463       8.9874      0.00000
    464       9.0002      0.00000
    465       9.0178      0.00000
    466       9.0540      0.00000
    467       9.0788      0.00000
    468       9.0880      0.00000
    469       9.1093      0.00000
    470       9.1220      0.00000
    471       9.1494      0.00000
    472       9.1517      0.00000
    473       9.1606      0.00000
    474       9.1722      0.00000
    475       9.2025      0.00000
    476       9.2123      0.00000
    477       9.2423      0.00000
    478       9.2525      0.00000
    479       9.2620      0.00000
    480       9.2794      0.00000
    481       9.2889      0.00000
    482       9.2910      0.00000
    483       9.3060      0.00000
    484       9.3277      0.00000
    485       9.3450      0.00000
    486       9.3587      0.00000
    487       9.3632      0.00000
    488       9.3814      0.00000
    489       9.3914      0.00000
    490       9.4086      0.00000
    491       9.4301      0.00000
    492       9.4382      0.00000
    493       9.4472      0.00000
    494       9.4655      0.00000
    495       9.4978      0.00000
    496       9.5020      0.00000
    497       9.5196      0.00000
    498       9.5379      0.00000
    499       9.5426      0.00000
    500       9.5665      0.00000
    501       9.5759      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5969      0.00000
    505       9.6166      0.00000
    506       9.6316      0.00000
    507       9.6474      0.00000
    508       9.6593      0.00000
    509       9.6703      0.00000
    510       9.6768      0.00000
    511       9.6914      0.00000
    512       9.7030      0.00000
    513       9.7108      0.00000
    514       9.7361      0.00000
    515       9.7504      0.00000
    516       9.7601      0.00000
    517       9.7923      0.00000
    518       9.8093      0.00000
    519       9.8195      0.00000
    520       9.8319      0.00000
    521       9.8509      0.00000
    522       9.8688      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3683      2.00000
      2     -36.2194      2.00000
      3     -36.1962      2.00000
      4     -36.1616      2.00000
      5     -36.1464      2.00000
      6     -36.0855      2.00000
      7     -36.0608      2.00000
      8     -36.0276      2.00000
      9     -35.9758      2.00000
     10     -35.9555      2.00000
     11     -35.9190      2.00000
     12     -35.8777      2.00000
     13     -35.8535      2.00000
     14     -35.8434      2.00000
     15     -35.8218      2.00000
     16     -35.8133      2.00000
     17     -35.7596      2.00000
     18     -35.7368      2.00000
     19     -35.6860      2.00000
     20     -35.6602      2.00000
     21     -35.6491      2.00000
     22     -35.5900      2.00000
     23     -35.5780      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5010      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6530      2.00000
     32     -18.5399      2.00000
     33     -18.5318      2.00000
     34     -18.4251      2.00000
     35     -18.3790      2.00000
     36     -18.3195      2.00000
     37     -18.2568      2.00000
     38     -18.2509      2.00000
     39     -18.1978      2.00000
     40     -18.1671      2.00000
     41     -18.0977      2.00000
     42     -18.0841      2.00000
     43     -18.0658      2.00000
     44     -18.0556      2.00000
     45     -18.0288      2.00000
     46     -18.0032      2.00000
     47     -17.9762      2.00000
     48     -17.9274      2.00000
     49     -17.8653      2.00000
     50     -17.6053      2.00000
     51     -17.5746      2.00000
     52     -17.5171      2.00000
     53     -17.4985      2.00000
     54     -17.4442      2.00000
     55     -17.4234      2.00000
     56     -17.4132      2.00000
     57     -17.4076      2.00000
     58     -17.3615      2.00000
     59     -17.3564      2.00000
     60     -17.3272      2.00000
     61     -17.3174      2.00000
     62     -17.2945      2.00000
     63     -17.2638      2.00000
     64     -17.2529      2.00000
     65     -17.2366      2.00000
     66     -17.2210      2.00000
     67     -17.2131      2.00000
     68     -17.2063      2.00000
     69     -17.1982      2.00000
     70     -17.1629      2.00000
     71     -17.1512      2.00000
     72     -17.1424      2.00000
     73     -17.1354      2.00000
     74     -17.1216      2.00000
     75     -17.1191      2.00000
     76     -17.1096      2.00000
     77     -17.0956      2.00000
     78     -17.0897      2.00000
     79     -17.0759      2.00000
     80     -17.0672      2.00000
     81     -17.0444      2.00000
     82     -17.0390      2.00000
     83     -17.0311      2.00000
     84     -17.0187      2.00000
     85     -17.0054      2.00000
     86     -17.0001      2.00000
     87     -16.9914      2.00000
     88     -16.9802      2.00000
     89     -16.9679      2.00000
     90     -16.9640      2.00000
     91     -16.9483      2.00000
     92     -16.9462      2.00000
     93     -16.9336      2.00000
     94     -16.9255      2.00000
     95     -16.9132      2.00000
     96     -16.8956      2.00000
     97     -16.8913      2.00000
     98     -16.8849      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8435      2.00000
    102     -16.8417      2.00000
    103     -16.8365      2.00000
    104     -16.8268      2.00000
    105     -16.8162      2.00000
    106     -16.8108      2.00000
    107     -16.7970      2.00000
    108     -16.7730      2.00000
    109     -16.7665      2.00000
    110     -16.7534      2.00000
    111     -16.7486      2.00000
    112     -16.7429      2.00000
    113     -16.7328      2.00000
    114     -16.7210      2.00000
    115     -16.7148      2.00000
    116     -16.7096      2.00000
    117     -16.7036      2.00000
    118     -16.6937      2.00000
    119     -16.6765      2.00000
    120     -16.6524      2.00000
    121     -16.6391      2.00000
    122     -16.6276      2.00000
    123     -16.6161      2.00000
    124     -16.6052      2.00000
    125     -16.5958      2.00000
    126     -16.5917      2.00000
    127     -16.5851      2.00000
    128     -16.5680      2.00000
    129     -16.5552      2.00000
    130     -16.5529      2.00000
    131     -16.5366      2.00000
    132     -16.5139      2.00000
    133     -16.4931      2.00000
    134     -16.4706      2.00000
    135     -16.4431      2.00000
    136     -16.4104      2.00000
    137     -16.3995      2.00000
    138     -16.3851      2.00000
    139     -16.3557      2.00000
    140     -15.7271      2.00000
    141     -15.6799      2.00000
    142     -15.6664      2.00000
    143     -15.6110      2.00000
    144     -15.5542      2.00000
    145     -15.5068      2.00000
    146     -15.4917      2.00000
    147     -15.4885      2.00000
    148     -15.4482      2.00000
    149     -15.4326      2.00000
    150     -15.4270      2.00000
    151     -15.3862      2.00000
    152     -15.3612      2.00000
    153     -15.3585      2.00000
    154     -15.3439      2.00000
    155     -15.3345      2.00000
    156     -15.3140      2.00000
    157     -15.2844      2.00000
    158     -15.2774      2.00000
    159     -15.2625      2.00000
    160     -15.2291      2.00000
    161     -15.2145      2.00000
    162     -15.2123      2.00000
    163     -15.1938      2.00000
    164     -15.1874      2.00000
    165     -15.1841      2.00000
    166     -15.1613      2.00000
    167     -15.1534      2.00000
    168     -15.1436      2.00000
    169     -15.1229      2.00000
    170     -15.1163      2.00000
    171     -15.1068      2.00000
    172     -15.0848      2.00000
    173     -15.0666      2.00000
    174     -15.0633      2.00000
    175     -15.0572      2.00000
    176     -15.0558      2.00000
    177     -15.0168      2.00000
    178     -15.0152      2.00000
    179     -15.0071      2.00000
    180     -14.9770      2.00000
    181     -14.9667      2.00000
    182     -14.9535      2.00000
    183     -14.9436      2.00000
    184     -14.9219      2.00000
    185     -14.9034      2.00000
    186     -14.9022      2.00000
    187     -14.8802      2.00000
    188     -14.8612      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8033      2.00000
    192     -14.7820      2.00000
    193     -14.7726      2.00000
    194     -14.7456      2.00000
    195     -14.6424      2.00000
    196     -14.6320      2.00000
    197     -14.5259      2.00000
    198     -14.4751      2.00000
    199      -6.1973      2.00000
    200      -5.3658      2.00000
    201      -5.2762      2.00000
    202      -5.2112      2.00000
    203      -5.1309      2.00000
    204      -5.0458      2.00000
    205      -5.0198      2.00000
    206      -4.9975      2.00000
    207      -4.9458      2.00000
    208      -4.9198      2.00000
    209      -4.9100      2.00000
    210      -4.8183      2.00000
    211      -4.8025      2.00000
    212      -4.7802      2.00000
    213      -4.7088      2.00000
    214      -4.6877      2.00000
    215      -4.6690      2.00000
    216      -4.6178      2.00000
    217      -4.5489      2.00000
    218      -3.5583      2.00000
    219      -3.4033      2.00000
    220      -3.2913      2.00000
    221      -3.2580      2.00000
    222      -3.1878      2.00000
    223      -3.1513      2.00000
    224      -3.1348      2.00000
    225      -3.1118      2.00000
    226      -3.0728      2.00000
    227      -3.0371      2.00000
    228      -3.0105      2.00000
    229      -2.9776      2.00000
    230      -2.9681      2.00000
    231      -2.9650      2.00000
    232      -2.9556      2.00000
    233      -2.9175      2.00000
    234      -2.8855      2.00000
    235      -2.8781      2.00000
    236      -2.8317      2.00000
    237      -2.8072      2.00000
    238      -2.7940      2.00000
    239      -2.7684      2.00000
    240      -2.7580      2.00000
    241      -2.7411      2.00000
    242      -2.7228      2.00000
    243      -2.7151      2.00000
    244      -2.7053      2.00000
    245      -2.6884      2.00000
    246      -2.6833      2.00000
    247      -2.6613      2.00000
    248      -2.6401      2.00000
    249      -2.6282      2.00000
    250      -2.5988      2.00000
    251      -2.5826      2.00000
    252      -2.5517      2.00000
    253      -2.5377      2.00000
    254      -2.5306      2.00000
    255      -2.5069      2.00000
    256      -2.4966      2.00000
    257      -2.4857      2.00000
    258      -2.4521      2.00000
    259      -2.4193      2.00000
    260      -2.4020      2.00000
    261      -2.3880      2.00000
    262      -2.3697      2.00000
    263      -2.3666      2.00000
    264      -2.3337      2.00000
    265      -2.2951      2.00000
    266      -2.2840      2.00000
    267      -2.2785      2.00000
    268      -2.2359      2.00000
    269      -2.2262      2.00000
    270      -2.2169      2.00000
    271      -2.1743      2.00000
    272      -2.1461      2.00000
    273      -2.1236      2.00000
    274      -2.1014      2.00000
    275      -2.0666      2.00000
    276      -1.9478      2.00000
    277      -1.6342      2.00000
    278      -1.2416      2.00000
    279      -1.1897      2.00000
    280      -1.1070      2.00000
    281      -1.0831      2.00000
    282      -1.0217      2.00000
    283      -0.9638      2.00000
    284      -0.9455      2.00000
    285      -0.9241      2.00000
    286      -0.8665      2.00000
    287      -0.8473      2.00000
    288      -0.8158      2.00000
    289      -0.8099      2.00000
    290      -0.7870      2.00000
    291      -0.7651      2.00000
    292      -0.7356      2.00000
    293      -0.7220      2.00000
    294      -0.7088      2.00000
    295      -0.6932      2.00000
    296      -0.6815      2.00000
    297      -0.6448      2.00000
    298      -0.6203      2.00000
    299      -0.6183      2.00000
    300      -0.6044      2.00000
    301      -0.5764      2.00000
    302      -0.5666      2.00000
    303      -0.5556      2.00000
    304      -0.5293      2.00000
    305      -0.5251      2.00000
    306      -0.4883      2.00000
    307      -0.4697      2.00000
    308      -0.4649      2.00000
    309      -0.4573      2.00000
    310      -0.4301      2.00000
    311      -0.4102      2.00000
    312      -0.4022      2.00000
    313      -0.3676      2.00000
    314      -0.3634      2.00000
    315      -0.3505      2.00000
    316      -0.3335      2.00000
    317      -0.3225      2.00000
    318      -0.3143      2.00000
    319      -0.2975      2.00000
    320      -0.2786      2.00000
    321      -0.2755      2.00000
    322      -0.2440      2.00000
    323      -0.2409      2.00000
    324      -0.2381      2.00000
    325      -0.2172      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1555      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1313      2.00000
    332      -0.1167      2.00000
    333      -0.0730      2.00000
    334      -0.0594      2.00000
    335      -0.0357      2.00000
    336      -0.0209      2.00000
    337      -0.0040      2.00000
    338       0.0008      2.00000
    339       0.0270      2.00000
    340       0.0416      2.00000
    341       0.0612      2.00000
    342       0.0757      2.00000
    343       0.0879      2.00000
    344       0.1275      2.00000
    345       0.1576      2.00000
    346       0.1752      2.00000
    347       0.1777      2.00000
    348       0.2063      2.00000
    349       0.2231      2.00000
    350       0.2382      2.00000
    351       0.2541      2.00000
    352       0.2725      2.00000
    353       0.3021      2.00000
    354       0.3207      2.00000
    355       0.3304      2.00000
    356       0.3658      2.00000
    357       0.3918      2.00000
    358       0.4159      2.00000
    359       0.4392      2.00000
    360       0.4622      2.00000
    361       0.4832      2.00000
    362       0.5078      2.00000
    363       0.5320      2.00000
    364       0.5669      2.00000
    365       0.6240      2.00000
    366       0.6748      2.00000
    367       0.6853      2.00000
    368       0.7060      2.00000
    369       0.7085      2.00000
    370       0.7699      2.00000
    371       0.8248      2.00000
    372       0.8756      2.00000
    373       0.9251      2.00000
    374       0.9635      2.00000
    375       0.9907      2.00000
    376       1.0116      2.00000
    377       1.0421      2.00000
    378       1.0581      2.00000
    379       1.0785      2.00000
    380       1.0863      2.00000
    381       1.1159      2.00000
    382       1.1199      2.00000
    383       1.1370      2.00000
    384       1.1627      2.00000
    385       1.1866      2.00000
    386       1.1975      2.00000
    387       1.2151      2.00000
    388       1.2344      2.00000
    389       1.2567      2.00000
    390       1.2627      2.00000
    391       1.2739      2.00000
    392       1.2849      2.00000
    393       1.2916      2.00000
    394       1.3149      2.00000
    395       1.3274      2.00000
    396       1.3383      2.00000
    397       1.3573      2.00000
    398       1.3729      2.00000
    399       1.3970      2.00000
    400       1.4000      2.00000
    401       1.4084      2.00000
    402       1.4195      2.00000
    403       1.4310      2.00000
    404       1.4426      2.00000
    405       1.4626      2.00000
    406       1.4731      2.00000
    407       1.4775      2.00000
    408       1.4862      2.00000
    409       1.4955      2.00000
    410       1.5034      2.00000
    411       1.5443      2.00000
    412       1.5548      2.00000
    413       1.5726      2.00000
    414       1.5841      2.00000
    415       1.5982      2.00000
    416       1.6162      2.00000
    417       1.6270      2.00000
    418       1.6692      2.00000
    419       1.6777      2.00000
    420       1.7122      2.00000
    421       1.7273      2.00000
    422       1.7319      2.00000
    423       1.7437      2.00000
    424       1.7572      2.00000
    425       1.7729      2.00000
    426       1.7990      2.00000
    427       1.8282      2.00000
    428       1.8835      2.00000
    429       1.9162      2.00000
    430       1.9350      2.00000
    431       1.9961      2.00000
    432       2.0289      2.00000
    433       7.6367      0.00000
    434       7.9541      0.00000
    435       8.0702      0.00000
    436       8.1180      0.00000
    437       8.1588      0.00000
    438       8.1949      0.00000
    439       8.3078      0.00000
    440       8.3934      0.00000
    441       8.4019      0.00000
    442       8.4379      0.00000
    443       8.4670      0.00000
    444       8.4891      0.00000
    445       8.5238      0.00000
    446       8.5718      0.00000
    447       8.6101      0.00000
    448       8.6156      0.00000
    449       8.6477      0.00000
    450       8.7064      0.00000
    451       8.7376      0.00000
    452       8.7721      0.00000
    453       8.7879      0.00000
    454       8.7997      0.00000
    455       8.8146      0.00000
    456       8.8309      0.00000
    457       8.8542      0.00000
    458       8.9016      0.00000
    459       8.9160      0.00000
    460       8.9179      0.00000
    461       8.9469      0.00000
    462       8.9540      0.00000
    463       8.9757      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0448      0.00000
    467       9.0701      0.00000
    468       9.0790      0.00000
    469       9.1034      0.00000
    470       9.1171      0.00000
    471       9.1251      0.00000
    472       9.1401      0.00000
    473       9.1610      0.00000
    474       9.1808      0.00000
    475       9.1943      0.00000
    476       9.2047      0.00000
    477       9.2404      0.00000
    478       9.2433      0.00000
    479       9.2562      0.00000
    480       9.2826      0.00000
    481       9.2858      0.00000
    482       9.2975      0.00000
    483       9.3152      0.00000
    484       9.3302      0.00000
    485       9.3393      0.00000
    486       9.3461      0.00000
    487       9.3597      0.00000
    488       9.3764      0.00000
    489       9.3840      0.00000
    490       9.4063      0.00000
    491       9.4267      0.00000
    492       9.4515      0.00000
    493       9.4593      0.00000
    494       9.4683      0.00000
    495       9.4845      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5272      0.00000
    499       9.5440      0.00000
    500       9.5507      0.00000
    501       9.5715      0.00000
    502       9.5808      0.00000
    503       9.5861      0.00000
    504       9.5959      0.00000
    505       9.6138      0.00000
    506       9.6227      0.00000
    507       9.6410      0.00000
    508       9.6530      0.00000
    509       9.6543      0.00000
    510       9.6727      0.00000
    511       9.6842      0.00000
    512       9.6930      0.00000
    513       9.7136      0.00000
    514       9.7334      0.00000
    515       9.7557      0.00000
    516       9.7745      0.00000
    517       9.7910      0.00000
    518       9.7952      0.00000
    519       9.8020      0.00000
    520       9.8377      0.00000
    521       9.8528      0.00000
    522       9.8561      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3683      2.00000
      2     -36.2194      2.00000
      3     -36.1962      2.00000
      4     -36.1616      2.00000
      5     -36.1464      2.00000
      6     -36.0855      2.00000
      7     -36.0608      2.00000
      8     -36.0276      2.00000
      9     -35.9758      2.00000
     10     -35.9555      2.00000
     11     -35.9190      2.00000
     12     -35.8777      2.00000
     13     -35.8535      2.00000
     14     -35.8434      2.00000
     15     -35.8218      2.00000
     16     -35.8133      2.00000
     17     -35.7596      2.00000
     18     -35.7368      2.00000
     19     -35.6860      2.00000
     20     -35.6602      2.00000
     21     -35.6491      2.00000
     22     -35.5900      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5010      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6409      2.00000
     32     -18.5457      2.00000
     33     -18.5274      2.00000
     34     -18.4407      2.00000
     35     -18.3484      2.00000
     36     -18.3206      2.00000
     37     -18.2691      2.00000
     38     -18.2400      2.00000
     39     -18.2016      2.00000
     40     -18.1692      2.00000
     41     -18.1178      2.00000
     42     -18.0845      2.00000
     43     -18.0822      2.00000
     44     -18.0604      2.00000
     45     -18.0296      2.00000
     46     -18.0011      2.00000
     47     -17.9809      2.00000
     48     -17.9272      2.00000
     49     -17.8631      2.00000
     50     -17.6226      2.00000
     51     -17.5414      2.00000
     52     -17.5056      2.00000
     53     -17.4934      2.00000
     54     -17.4834      2.00000
     55     -17.4511      2.00000
     56     -17.3911      2.00000
     57     -17.3711      2.00000
     58     -17.3447      2.00000
     59     -17.3326      2.00000
     60     -17.3219      2.00000
     61     -17.3029      2.00000
     62     -17.2926      2.00000
     63     -17.2787      2.00000
     64     -17.2689      2.00000
     65     -17.2443      2.00000
     66     -17.2348      2.00000
     67     -17.2124      2.00000
     68     -17.2077      2.00000
     69     -17.1934      2.00000
     70     -17.1713      2.00000
     71     -17.1637      2.00000
     72     -17.1433      2.00000
     73     -17.1339      2.00000
     74     -17.1256      2.00000
     75     -17.1118      2.00000
     76     -17.1108      2.00000
     77     -17.0970      2.00000
     78     -17.0767      2.00000
     79     -17.0736      2.00000
     80     -17.0603      2.00000
     81     -17.0524      2.00000
     82     -17.0391      2.00000
     83     -17.0361      2.00000
     84     -17.0183      2.00000
     85     -17.0099      2.00000
     86     -16.9921      2.00000
     87     -16.9851      2.00000
     88     -16.9769      2.00000
     89     -16.9683      2.00000
     90     -16.9622      2.00000
     91     -16.9587      2.00000
     92     -16.9446      2.00000
     93     -16.9400      2.00000
     94     -16.9234      2.00000
     95     -16.9087      2.00000
     96     -16.8998      2.00000
     97     -16.8877      2.00000
     98     -16.8834      2.00000
     99     -16.8716      2.00000
    100     -16.8623      2.00000
    101     -16.8503      2.00000
    102     -16.8436      2.00000
    103     -16.8320      2.00000
    104     -16.8258      2.00000
    105     -16.8203      2.00000
    106     -16.8142      2.00000
    107     -16.7875      2.00000
    108     -16.7742      2.00000
    109     -16.7650      2.00000
    110     -16.7569      2.00000
    111     -16.7456      2.00000
    112     -16.7430      2.00000
    113     -16.7299      2.00000
    114     -16.7219      2.00000
    115     -16.7164      2.00000
    116     -16.7138      2.00000
    117     -16.7084      2.00000
    118     -16.6889      2.00000
    119     -16.6699      2.00000
    120     -16.6414      2.00000
    121     -16.6394      2.00000
    122     -16.6309      2.00000
    123     -16.6174      2.00000
    124     -16.6078      2.00000
    125     -16.5990      2.00000
    126     -16.5876      2.00000
    127     -16.5861      2.00000
    128     -16.5752      2.00000
    129     -16.5531      2.00000
    130     -16.5489      2.00000
    131     -16.5401      2.00000
    132     -16.5171      2.00000
    133     -16.4872      2.00000
    134     -16.4689      2.00000
    135     -16.4486      2.00000
    136     -16.4127      2.00000
    137     -16.3991      2.00000
    138     -16.3810      2.00000
    139     -16.3575      2.00000
    140     -15.7558      2.00000
    141     -15.6774      2.00000
    142     -15.6425      2.00000
    143     -15.6025      2.00000
    144     -15.5567      2.00000
    145     -15.5095      2.00000
    146     -15.4936      2.00000
    147     -15.4845      2.00000
    148     -15.4558      2.00000
    149     -15.4385      2.00000
    150     -15.4043      2.00000
    151     -15.3783      2.00000
    152     -15.3600      2.00000
    153     -15.3468      2.00000
    154     -15.3428      2.00000
    155     -15.3362      2.00000
    156     -15.3157      2.00000
    157     -15.2885      2.00000
    158     -15.2701      2.00000
    159     -15.2601      2.00000
    160     -15.2422      2.00000
    161     -15.2264      2.00000
    162     -15.2132      2.00000
    163     -15.1930      2.00000
    164     -15.1913      2.00000
    165     -15.1861      2.00000
    166     -15.1587      2.00000
    167     -15.1480      2.00000
    168     -15.1451      2.00000
    169     -15.1341      2.00000
    170     -15.1232      2.00000
    171     -15.0965      2.00000
    172     -15.0852      2.00000
    173     -15.0725      2.00000
    174     -15.0614      2.00000
    175     -15.0556      2.00000
    176     -15.0538      2.00000
    177     -15.0209      2.00000
    178     -15.0160      2.00000
    179     -15.0110      2.00000
    180     -14.9770      2.00000
    181     -14.9713      2.00000
    182     -14.9522      2.00000
    183     -14.9375      2.00000
    184     -14.9274      2.00000
    185     -14.9004      2.00000
    186     -14.8969      2.00000
    187     -14.8843      2.00000
    188     -14.8647      2.00000
    189     -14.8425      2.00000
    190     -14.8396      2.00000
    191     -14.8055      2.00000
    192     -14.7804      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6416      2.00000
    196     -14.6316      2.00000
    197     -14.5256      2.00000
    198     -14.4751      2.00000
    199      -6.1906      2.00000
    200      -5.3944      2.00000
    201      -5.2714      2.00000
    202      -5.1772      2.00000
    203      -5.1442      2.00000
    204      -5.0433      2.00000
    205      -5.0151      2.00000
    206      -5.0049      2.00000
    207      -4.9492      2.00000
    208      -4.9202      2.00000
    209      -4.9067      2.00000
    210      -4.8215      2.00000
    211      -4.7952      2.00000
    212      -4.7905      2.00000
    213      -4.7083      2.00000
    214      -4.6907      2.00000
    215      -4.6645      2.00000
    216      -4.6155      2.00000
    217      -4.5483      2.00000
    218      -3.5258      2.00000
    219      -3.3806      2.00000
    220      -3.2991      2.00000
    221      -3.2587      2.00000
    222      -3.1805      2.00000
    223      -3.1501      2.00000
    224      -3.1133      2.00000
    225      -3.0919      2.00000
    226      -3.0666      2.00000
    227      -3.0372      2.00000
    228      -3.0144      2.00000
    229      -2.9999      2.00000
    230      -2.9819      2.00000
    231      -2.9782      2.00000
    232      -2.9497      2.00000
    233      -2.9268      2.00000
    234      -2.8770      2.00000
    235      -2.8602      2.00000
    236      -2.8169      2.00000
    237      -2.8072      2.00000
    238      -2.7727      2.00000
    239      -2.7603      2.00000
    240      -2.7550      2.00000
    241      -2.7412      2.00000
    242      -2.7310      2.00000
    243      -2.7224      2.00000
    244      -2.6947      2.00000
    245      -2.6849      2.00000
    246      -2.6784      2.00000
    247      -2.6509      2.00000
    248      -2.6404      2.00000
    249      -2.6234      2.00000
    250      -2.5934      2.00000
    251      -2.5894      2.00000
    252      -2.5812      2.00000
    253      -2.5504      2.00000
    254      -2.5303      2.00000
    255      -2.5272      2.00000
    256      -2.5123      2.00000
    257      -2.4878      2.00000
    258      -2.4497      2.00000
    259      -2.4295      2.00000
    260      -2.4239      2.00000
    261      -2.4054      2.00000
    262      -2.3840      2.00000
    263      -2.3646      2.00000
    264      -2.3378      2.00000
    265      -2.3267      2.00000
    266      -2.2865      2.00000
    267      -2.2743      2.00000
    268      -2.2449      2.00000
    269      -2.2211      2.00000
    270      -2.2172      2.00000
    271      -2.1790      2.00000
    272      -2.1463      2.00000
    273      -2.1269      2.00000
    274      -2.0971      2.00000
    275      -2.0623      2.00000
    276      -1.9492      2.00000
    277      -1.6339      2.00000
    278      -1.3569      2.00000
    279      -1.2037      2.00000
    280      -1.0935      2.00000
    281      -1.0454      2.00000
    282      -1.0122      2.00000
    283      -0.9833      2.00000
    284      -0.9373      2.00000
    285      -0.9140      2.00000
    286      -0.8556      2.00000
    287      -0.8299      2.00000
    288      -0.8194      2.00000
    289      -0.7928      2.00000
    290      -0.7734      2.00000
    291      -0.7538      2.00000
    292      -0.7381      2.00000
    293      -0.7262      2.00000
    294      -0.7019      2.00000
    295      -0.6835      2.00000
    296      -0.6711      2.00000
    297      -0.6468      2.00000
    298      -0.6414      2.00000
    299      -0.6210      2.00000
    300      -0.6025      2.00000
    301      -0.6001      2.00000
    302      -0.5812      2.00000
    303      -0.5547      2.00000
    304      -0.5356      2.00000
    305      -0.5071      2.00000
    306      -0.4941      2.00000
    307      -0.4708      2.00000
    308      -0.4576      2.00000
    309      -0.4449      2.00000
    310      -0.4396      2.00000
    311      -0.4037      2.00000
    312      -0.3903      2.00000
    313      -0.3649      2.00000
    314      -0.3505      2.00000
    315      -0.3463      2.00000
    316      -0.3297      2.00000
    317      -0.3185      2.00000
    318      -0.3131      2.00000
    319      -0.2993      2.00000
    320      -0.2843      2.00000
    321      -0.2641      2.00000
    322      -0.2470      2.00000
    323      -0.2339      2.00000
    324      -0.2225      2.00000
    325      -0.2185      2.00000
    326      -0.1948      2.00000
    327      -0.1781      2.00000
    328      -0.1618      2.00000
    329      -0.1392      2.00000
    330      -0.1341      2.00000
    331      -0.1204      2.00000
    332      -0.1020      2.00000
    333      -0.0873      2.00000
    334      -0.0692      2.00000
    335      -0.0394      2.00000
    336      -0.0209      2.00000
    337      -0.0119      2.00000
    338       0.0023      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0614      2.00000
    342       0.0910      2.00000
    343       0.0983      2.00000
    344       0.1218      2.00000
    345       0.1473      2.00000
    346       0.1805      2.00000
    347       0.1906      2.00000
    348       0.2020      2.00000
    349       0.2158      2.00000
    350       0.2387      2.00000
    351       0.2458      2.00000
    352       0.2741      2.00000
    353       0.2983      2.00000
    354       0.3242      2.00000
    355       0.3303      2.00000
    356       0.3711      2.00000
    357       0.3905      2.00000
    358       0.4186      2.00000
    359       0.4361      2.00000
    360       0.4656      2.00000
    361       0.4831      2.00000
    362       0.5101      2.00000
    363       0.5316      2.00000
    364       0.5649      2.00000
    365       0.6226      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7035      2.00000
    369       0.7167      2.00000
    370       0.7944      2.00000
    371       0.8494      2.00000
    372       0.8879      2.00000
    373       0.9208      2.00000
    374       0.9333      2.00000
    375       0.9693      2.00000
    376       1.0033      2.00000
    377       1.0514      2.00000
    378       1.0744      2.00000
    379       1.0891      2.00000
    380       1.0936      2.00000
    381       1.0961      2.00000
    382       1.1127      2.00000
    383       1.1204      2.00000
    384       1.1456      2.00000
    385       1.1893      2.00000
    386       1.1945      2.00000
    387       1.2173      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2674      2.00000
    391       1.2738      2.00000
    392       1.2879      2.00000
    393       1.3063      2.00000
    394       1.3216      2.00000
    395       1.3268      2.00000
    396       1.3290      2.00000
    397       1.3447      2.00000
    398       1.3628      2.00000
    399       1.3862      2.00000
    400       1.3970      2.00000
    401       1.4059      2.00000
    402       1.4094      2.00000
    403       1.4354      2.00000
    404       1.4424      2.00000
    405       1.4668      2.00000
    406       1.4745      2.00000
    407       1.4825      2.00000
    408       1.4867      2.00000
    409       1.5075      2.00000
    410       1.5150      2.00000
    411       1.5568      2.00000
    412       1.5641      2.00000
    413       1.5746      2.00000
    414       1.5860      2.00000
    415       1.5959      2.00000
    416       1.6184      2.00000
    417       1.6284      2.00000
    418       1.6467      2.00000
    419       1.6787      2.00000
    420       1.7083      2.00000
    421       1.7164      2.00000
    422       1.7301      2.00000
    423       1.7478      2.00000
    424       1.7622      2.00000
    425       1.7726      2.00000
    426       1.7974      2.00000
    427       1.8236      2.00000
    428       1.8878      2.00000
    429       1.9195      2.00000
    430       1.9350      2.00000
    431       1.9961      2.00000
    432       2.0259      2.00000
    433       7.5770      0.00000
    434       7.9532      0.00000
    435       8.0346      0.00000
    436       8.1134      0.00000
    437       8.1485      0.00000
    438       8.1737      0.00000
    439       8.3372      0.00000
    440       8.3588      0.00000
    441       8.4076      0.00000
    442       8.4265      0.00000
    443       8.4934      0.00000
    444       8.5110      0.00000
    445       8.5327      0.00000
    446       8.5775      0.00000
    447       8.6366      0.00000
    448       8.6485      0.00000
    449       8.6632      0.00000
    450       8.6736      0.00000
    451       8.7392      0.00000
    452       8.7508      0.00000
    453       8.7650      0.00000
    454       8.8003      0.00000
    455       8.8237      0.00000
    456       8.8276      0.00000
    457       8.8499      0.00000
    458       8.8730      0.00000
    459       8.9167      0.00000
    460       8.9253      0.00000
    461       8.9521      0.00000
    462       8.9766      0.00000
    463       8.9855      0.00000
    464       9.0052      0.00000
    465       9.0239      0.00000
    466       9.0448      0.00000
    467       9.0622      0.00000
    468       9.0956      0.00000
    469       9.0979      0.00000
    470       9.1230      0.00000
    471       9.1419      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1854      0.00000
    475       9.1960      0.00000
    476       9.2187      0.00000
    477       9.2303      0.00000
    478       9.2429      0.00000
    479       9.2652      0.00000
    480       9.2810      0.00000
    481       9.2898      0.00000
    482       9.2963      0.00000
    483       9.3062      0.00000
    484       9.3217      0.00000
    485       9.3316      0.00000
    486       9.3559      0.00000
    487       9.3707      0.00000
    488       9.3766      0.00000
    489       9.4019      0.00000
    490       9.4247      0.00000
    491       9.4268      0.00000
    492       9.4348      0.00000
    493       9.4500      0.00000
    494       9.4668      0.00000
    495       9.4842      0.00000
    496       9.5019      0.00000
    497       9.5239      0.00000
    498       9.5341      0.00000
    499       9.5489      0.00000
    500       9.5636      0.00000
    501       9.5666      0.00000
    502       9.5732      0.00000
    503       9.5877      0.00000
    504       9.6088      0.00000
    505       9.6140      0.00000
    506       9.6345      0.00000
    507       9.6579      0.00000
    508       9.6649      0.00000
    509       9.6725      0.00000
    510       9.6813      0.00000
    511       9.7007      0.00000
    512       9.7211      0.00000
    513       9.7307      0.00000
    514       9.7427      0.00000
    515       9.7454      0.00000
    516       9.7630      0.00000
    517       9.7756      0.00000
    518       9.8016      0.00000
    519       9.8161      0.00000
    520       9.8363      0.00000
    521       9.8496      0.00000
    522       9.8506      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.22039-16737.70620-15832.50572    29.91637    22.55411     6.45589
  Hartree  5547.97070  5651.02781  6121.53290    10.69796    18.72336     6.77153
  E(xc)   -4053.92743 -4053.10607 -4048.89794     0.22274     0.13360     0.03119
  Local   -1860.64243 -2161.04050 -3502.92820   -29.50546   -43.82825   -14.13253
  n-local -2182.69000 -2181.16631 -2199.57044     1.04076     0.17967     0.31287
  augment  1164.26959  1162.44414  1166.38623    -0.88811     0.21754     0.02695
  Kinetic 15136.77747 15104.00970 15082.20150   -15.96957     2.05063     0.23260
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.55902   -51.63396   -49.87818    -4.48531     0.03066    -0.30151
  in kB     -47.48456   -50.49146   -48.77452    -4.38606     0.02998    -0.29483
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.417E+01 0.100E+03   -.112E+03 0.529E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.129E-03 0.254E-03 0.125E-05
   0.102E+03 0.294E+01 0.106E+03   -.121E+03 0.429E+01 -.133E+03   0.195E+02 -.723E+01 0.268E+02   -.425E-03 -.248E-04 -.113E-03
   0.105E+03 0.724E+01 0.901E+02   -.122E+03 0.245E+01 -.116E+03   0.170E+02 -.969E+01 0.264E+02   -.230E-03 0.129E-04 0.345E-03
   -.909E+02 0.149E+01 -.962E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.301E-03 0.285E-03 0.829E-04
   -.108E+03 -.704E+01 -.111E+03   0.126E+03 -.165E+01 0.139E+03   -.176E+02 0.869E+01 -.282E+02   0.108E-03 0.199E-03 -.278E-03
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.917E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.812E-04 0.116E-03 0.169E-03
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.673E+00 0.199E+02 0.267E+02   0.178E-03 0.118E-03 0.187E-03
   -.650E+02 0.859E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.335E+01 0.210E+02 0.267E+02   0.884E-03 0.141E-03 0.421E-03
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.190E-01 0.207E+02 0.248E+02   0.928E-04 -.342E-03 0.384E-03
   0.458E+02 -.772E+02 -.891E+02   -.442E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   0.276E-03 0.122E-03 0.604E-04
   0.703E+02 -.910E+02 -.110E+03   -.732E+02 0.112E+03 0.137E+03   0.289E+01 -.207E+02 -.273E+02   -.312E-03 -.131E-04 -.270E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.817E+00 -.198E+02 -.273E+02   -.804E-05 0.165E-03 0.743E-04
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.884E-04 0.227E-03 0.346E-04
   -.440E+02 -.900E+02 0.102E+03   0.614E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.268E+02   0.803E-04 -.457E-03 -.287E-03
   -.507E+02 -.923E+02 0.973E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.105E+02 0.251E+02   -.173E-03 0.489E-03 0.309E-03
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.828E+01 -.268E+02   0.148E-03 0.690E-03 -.101E-04
   0.567E+02 0.856E+02 -.118E+03   -.727E+02 -.983E+02 0.143E+03   0.160E+02 0.127E+02 -.249E+02   0.284E-03 -.630E-03 -.765E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.962E+01 -.274E+02   0.148E-03 -.113E-03 -.874E-04
   -.928E+02 -.365E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.934E+01 0.272E+02   0.619E-04 0.455E-03 0.330E-03
   -.890E+02 0.638E+01 0.969E+02   0.107E+03 -.163E+02 -.125E+03   -.175E+02 0.995E+01 0.281E+02   -.179E-02 -.102E-02 -.381E-03
   -.917E+02 -.164E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   0.162E-03 0.252E-03 0.210E-03
   0.874E+02 -.112E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.990E-04 0.253E-03 0.161E-03
   0.851E+02 -.389E+01 -.926E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   -.244E-03 -.157E-03 -.657E-04
   0.878E+02 0.653E+00 -.991E+02   -.105E+03 0.993E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   0.248E-04 0.306E-03 0.316E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.532E+00 -.200E+02 0.273E+02   0.441E-03 0.102E-03 -.124E-03
   0.518E+02 -.734E+02 0.929E+02   -.518E+02 0.927E+02 -.121E+03   0.381E-01 -.193E+02 0.284E+02   0.132E-02 -.673E-03 -.339E-03
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.156E+00 -.195E+02 0.267E+02   -.613E-04 -.503E-04 0.114E-03
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   0.343E-04 0.238E-03 0.135E-03
   -.508E+02 0.760E+02 -.841E+02   0.487E+02 -.949E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   0.438E-03 -.163E-03 0.134E-03
   -.454E+02 0.701E+02 -.993E+02   0.448E+02 -.894E+02 0.128E+03   0.652E+00 0.193E+02 -.284E+02   -.482E-03 0.168E-03 0.462E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.158E-03 0.259E-03 0.179E-03
   0.511E+02 0.574E+02 0.914E+02   -.685E+02 -.619E+02 -.120E+03   0.174E+02 0.456E+01 0.288E+02   0.152E-03 0.440E-03 -.795E-03
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.267E+02   0.101E-03 0.950E-04 0.491E-04
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.863E+01 -.271E+02   0.213E-03 0.214E-03 0.112E-03
   -.466E+02 -.611E+02 -.106E+03   0.632E+02 0.686E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.309E-04 0.768E-03 -.991E-04
   -.404E+02 -.734E+02 -.984E+02   0.580E+02 0.813E+02 0.127E+03   -.176E+02 -.783E+01 -.283E+02   0.178E-04 -.471E-03 0.102E-03
   -.654E+02 -.238E+02 0.598E+00   0.912E+02 0.429E+02 -.516E+00   -.258E+02 -.191E+02 -.816E-01   0.249E-03 0.210E-03 0.118E-03
   -.672E+02 -.232E+02 0.264E+01   0.929E+02 0.434E+02 -.223E+01   -.256E+02 -.203E+02 -.411E+00   -.539E-04 0.831E-04 0.242E-03
   -.741E+02 -.195E+02 0.994E+01   0.100E+03 0.377E+02 -.105E+02   -.261E+02 -.182E+02 0.558E+00   0.194E-03 -.147E-03 0.266E-03
   0.668E+02 0.234E+02 0.255E+01   -.927E+02 -.420E+02 -.261E+01   0.260E+02 0.187E+02 0.557E-01   0.331E-03 0.129E-03 -.134E-03
   0.781E+02 0.173E+02 -.256E+01   -.102E+03 -.387E+02 0.223E+01   0.240E+02 0.214E+02 0.329E+00   -.158E-03 -.212E-03 -.253E-03
   0.615E+02 0.239E+02 -.608E+00   -.872E+02 -.431E+02 0.986E+00   0.257E+02 0.192E+02 -.378E+00   0.117E-03 0.130E-03 0.139E-03
   0.521E+02 -.410E+02 -.127E+01   -.816E+02 0.537E+02 0.141E+01   0.295E+02 -.127E+02 -.133E+00   0.867E-04 0.251E-03 0.166E-03
   0.534E+02 -.390E+02 0.254E+01   -.832E+02 0.516E+02 -.285E+01   0.298E+02 -.126E+02 0.307E+00   0.420E-03 -.429E-04 -.440E-03
   0.515E+02 -.415E+02 -.457E-01   -.806E+02 0.551E+02 0.899E+00   0.291E+02 -.137E+02 -.852E+00   -.509E-04 0.314E-03 0.341E-03
   -.512E+02 0.447E+02 0.130E+01   0.803E+02 -.575E+02 -.184E+01   -.291E+02 0.128E+02 0.543E+00   0.836E-04 0.248E-03 0.439E-04
   -.559E+02 0.227E+02 -.790E+01   0.863E+02 -.344E+02 0.784E+01   -.303E+02 0.117E+02 0.571E-01   0.350E-03 0.111E-03 -.249E-03
   -.517E+02 0.438E+02 0.143E+01   0.812E+02 -.564E+02 -.133E+01   -.295E+02 0.127E+02 -.985E-01   -.206E-04 0.137E-03 -.275E-04
   0.107E+02 0.666E+02 0.389E-01   -.696E+01 -.985E+02 0.616E-01   -.378E+01 0.319E+02 -.100E+00   0.199E-03 0.245E-03 0.861E-04
   -.554E+01 0.662E+02 -.525E+01   0.109E+02 -.985E+02 0.621E+01   -.536E+01 0.323E+02 -.962E+00   -.522E-04 0.556E-03 -.244E-03
   0.178E+02 0.700E+02 -.412E+01   -.146E+02 -.102E+03 0.513E+01   -.319E+01 0.317E+02 -.101E+01   -.230E-03 -.831E-04 0.307E-03
   -.935E+01 -.682E+02 -.162E+01   0.571E+01 0.100E+03 0.171E+01   0.364E+01 -.319E+02 -.861E-01   0.294E-03 0.517E-03 0.178E-03
   0.129E+02 -.573E+02 -.328E+01   -.197E+02 0.886E+02 0.293E+01   0.684E+01 -.313E+02 0.358E+00   -.270E-03 0.127E-03 -.193E-03
   -.952E+01 -.669E+02 0.330E+01   0.566E+01 0.988E+02 -.334E+01   0.386E+01 -.319E+02 0.347E-01   0.142E-04 0.876E-04 0.129E-03
   -.858E+02 0.131E+02 0.216E+01   0.114E+03 0.172E+01 -.282E+01   -.285E+02 -.148E+02 0.666E+00   0.272E-03 0.317E-03 0.247E-04
   -.786E+02 0.712E+01 0.190E+02   0.106E+03 0.856E+01 -.222E+02   -.276E+02 -.157E+02 0.320E+01   -.377E-03 0.172E-03 -.977E-04
   -.874E+02 0.127E+02 -.374E+01   0.116E+03 0.216E+01 0.384E+01   -.289E+02 -.148E+02 -.950E-01   -.159E-03 -.304E-04 0.152E-04
   0.841E+02 -.136E+02 0.277E+01   -.113E+03 -.127E+01 -.349E+01   0.285E+02 0.149E+02 0.726E+00   0.418E-03 0.448E-03 0.343E-03
   0.702E+02 0.699E+01 0.815E+00   -.969E+02 -.235E+02 -.110E+01   0.267E+02 0.166E+02 0.286E+00   -.971E-03 -.151E-03 0.114E-02
   0.854E+02 -.127E+02 0.678E+01   -.114E+03 -.215E+01 -.757E+01   0.283E+02 0.149E+02 0.797E+00   0.405E-04 0.179E-03 0.754E-04
   0.320E+02 -.810E+02 0.425E+01   -.590E+02 0.983E+02 -.516E+01   0.270E+02 -.172E+02 0.910E+00   0.155E-03 0.119E-03 -.315E-04
   0.415E+02 -.740E+02 0.893E+01   -.692E+02 0.905E+02 -.114E+02   0.277E+02 -.165E+02 0.245E+01   0.554E-03 -.189E-03 0.723E-04
   0.322E+02 -.847E+02 0.517E+01   -.594E+02 0.102E+03 -.601E+01   0.273E+02 -.177E+02 0.846E+00   0.892E-04 0.297E-04 -.164E-03
   -.351E+02 0.833E+02 0.206E+01   0.623E+02 -.101E+03 -.257E+01   -.272E+02 0.176E+02 0.512E+00   0.357E-03 0.702E-04 0.968E-04
   -.565E+02 0.573E+02 -.192E+02   0.847E+02 -.712E+02 0.210E+02   -.282E+02 0.138E+02 -.181E+01   0.309E-03 -.289E-03 0.930E-03
   -.316E+02 0.806E+02 0.256E+01   0.586E+02 -.979E+02 -.269E+01   -.270E+02 0.173E+02 0.131E+00   -.228E-04 0.334E-04 0.178E-03
   0.557E+02 0.674E+02 0.228E+01   -.571E+02 -.995E+02 -.311E+01   0.141E+01 0.321E+02 0.824E+00   0.404E-04 0.269E-03 0.253E-04
   0.574E+02 0.683E+02 0.103E+02   -.593E+02 -.100E+03 -.116E+02   0.192E+01 0.320E+02 0.128E+01   -.113E-03 0.268E-03 -.603E-05
   0.629E+02 0.685E+02 0.985E+01   -.651E+02 -.101E+03 -.113E+02   0.220E+01 0.321E+02 0.149E+01   -.176E-03 0.351E-03 -.395E-03
   -.547E+02 -.671E+02 0.461E+01   0.562E+02 0.991E+02 -.580E+01   -.147E+01 -.320E+02 0.118E+01   0.791E-04 0.312E-03 -.108E-03
   -.451E+02 -.627E+02 -.314E+02   0.459E+02 0.942E+02 0.379E+02   -.791E+00 -.316E+02 -.643E+01   -.305E-03 -.527E-03 0.399E-03
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.993E+02 -.924E+00   -.135E+01 -.320E+02 -.989E-01   0.490E-04 0.239E-04 0.138E-03
   -.133E+00 0.179E+00 0.302E+02   0.101E+00 -.553E-01 -.631E+02   0.323E-01 -.123E+00 0.329E+02   0.754E-04 0.149E-03 0.315E-03
   -.206E+02 -.438E+02 0.319E+02   0.320E+02 0.699E+02 -.473E+02   -.114E+02 -.261E+02 0.154E+02   -.104E-02 -.261E-02 0.887E-03
   -.115E+00 0.170E+01 0.493E+02   -.357E+00 -.219E+01 -.818E+02   0.472E+00 0.493E+00 0.324E+02   -.736E-04 -.150E-04 0.780E-03
   0.385E-01 -.238E+01 0.226E+02   0.325E+00 0.341E+01 -.556E+02   -.363E+00 -.103E+01 0.330E+02   0.182E-03 0.187E-03 -.342E-03
   0.308E+02 0.688E+02 -.517E+02   -.425E+02 -.974E+02 0.665E+02   0.117E+02 0.287E+02 -.148E+02   -.181E-02 -.293E-02 -.286E-02
   0.938E-02 0.280E+00 0.300E+02   -.267E+00 -.552E+00 -.628E+02   0.258E+00 0.272E+00 0.328E+02   0.187E-04 0.491E-04 -.106E-03
   0.106E+03 0.452E+02 0.251E+01   -.104E+03 -.460E+02 -.253E+01   -.194E+01 0.818E+00 0.168E-01   0.412E-05 0.175E-03 0.872E-04
   0.114E+03 0.614E+02 0.140E+02   -.111E+03 -.607E+02 -.142E+02   -.270E+01 -.685E+00 0.228E+00   0.141E-03 0.101E-02 -.147E-03
   0.115E+03 0.347E+02 0.426E+02   -.113E+03 -.360E+02 -.410E+02   -.191E+01 0.131E+01 -.159E+01   0.536E-04 -.115E-03 0.419E-03
   -.105E+03 -.444E+02 -.298E+01   0.104E+03 0.452E+02 0.261E+01   0.189E+01 -.842E+00 0.366E+00   -.104E-03 0.190E-03 -.486E-04
   -.124E+03 -.601E+02 -.818E+01   0.121E+03 0.593E+02 0.919E+01   0.309E+01 0.792E+00 -.101E+01   -.560E-04 0.223E-03 -.352E-03
   -.107E+03 -.484E+02 0.107E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.442E+00   0.104E-03 -.450E-04 0.121E-03
   -.965E+02 0.704E+02 0.288E+01   0.962E+02 -.683E+02 -.290E+01   0.330E+00 -.211E+01 0.167E-01   -.412E-04 0.236E-03 0.478E-04
   -.101E+03 0.613E+02 0.546E+01   0.995E+02 -.593E+02 -.618E+01   0.102E+01 -.198E+01 0.729E+00   -.377E-03 -.377E-03 -.369E-04
   -.102E+03 0.713E+02 0.266E+02   0.102E+03 -.693E+02 -.257E+02   0.153E-01 -.201E+01 -.954E+00   -.625E-04 -.281E-04 0.440E-03
   0.932E+02 -.756E+02 -.326E+01   -.929E+02 0.735E+02 0.283E+01   -.263E+00 0.215E+01 0.426E+00   -.396E-04 0.249E-03 0.738E-04
   0.109E+03 -.472E+02 -.174E+02   -.107E+03 0.452E+02 0.175E+02   -.220E+01 0.204E+01 -.115E+00   0.429E-04 -.435E-03 -.154E-03
   0.928E+02 -.689E+02 0.114E+02   -.925E+02 0.668E+02 -.110E+02   -.347E+00 0.207E+01 -.423E+00   0.509E-05 0.265E-03 -.200E-05
   -.103E+02 -.118E+03 0.370E+01   0.866E+01 0.116E+03 -.370E+01   0.160E+01 0.132E+01 0.212E-02   0.501E-04 0.121E-03 0.112E-03
   0.192E+02 -.116E+03 -.192E+01   -.196E+02 0.113E+03 0.112E+01   0.361E+00 0.215E+01 0.803E+00   0.711E-03 0.350E-05 -.860E-04
   -.143E+02 -.124E+03 0.289E+02   0.124E+02 0.122E+03 -.281E+02   0.183E+01 0.120E+01 -.747E+00   -.109E-03 -.689E-04 0.341E-03
   0.106E+02 0.118E+03 -.652E+01   -.894E+01 -.116E+03 0.605E+01   -.167E+01 -.137E+01 0.475E+00   0.615E-04 0.225E-03 -.836E-04
   -.543E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.955E+00 -.259E+01 -.484E+00   -.136E-03 -.222E-03 -.187E-03
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.482E+00   -.124E-03 0.190E-04 -.552E-04
   -.756E+01 0.355E+01 -.556E+02   0.767E+01 -.357E+01 0.553E+02   -.104E+00 0.187E-01 0.304E+00   0.251E-03 -.258E-03 -.135E-04
   0.186E+01 0.201E+02 -.459E+02   -.159E+01 -.200E+02 0.464E+02   -.274E+00 -.864E-02 -.436E+00   -.440E-03 0.220E-04 0.917E-04
   0.120E+00 0.307E+01 -.492E+02   -.734E-01 -.301E+01 0.495E+02   -.463E-01 -.639E-01 -.287E+00   0.138E-03 0.116E-03 0.175E-03
   0.116E+02 0.665E+01 0.444E+02   -.114E+02 -.641E+01 -.449E+02   -.148E+00 -.231E+00 0.597E+00   -.298E-03 0.409E-03 -.292E-03
   0.929E+01 -.137E+02 0.523E+02   -.955E+01 0.136E+02 -.516E+02   0.261E+00 0.729E-01 -.717E+00   -.166E-03 -.918E-05 -.234E-03
   0.108E+01 -.502E+00 0.545E+02   -.104E+01 0.480E+00 -.546E+02   -.441E-01 0.230E-01 0.189E-01   0.492E-04 -.145E-04 -.625E-04
   0.352E+01 -.351E+00 -.622E+02   -.343E+01 0.319E+00 0.619E+02   -.860E-01 0.328E-01 0.324E+00   0.293E-03 -.622E-04 -.180E-04
   0.709E+01 -.189E+02 -.557E+02   -.755E+01 0.187E+02 0.554E+02   0.459E+00 0.196E+00 0.263E+00   -.122E-03 -.107E-03 0.172E-03
   0.203E+01 0.424E+01 -.310E+02   -.192E+01 -.411E+01 0.321E+02   -.108E+00 -.130E+00 -.107E+01   0.994E-04 0.645E-04 0.277E-03
   -.599E+01 0.218E+01 0.437E+02   0.592E+01 -.217E+01 -.442E+02   0.695E-01 -.521E-02 0.562E+00   0.923E-04 -.486E-04 0.166E-03
   -.133E+02 -.916E+01 0.254E+02   0.131E+02 0.859E+01 -.266E+02   0.227E+00 0.571E+00 0.113E+01   -.266E-03 0.299E-03 0.239E-03
   0.331E+01 0.343E+01 0.730E+02   -.319E+01 -.336E+01 -.723E+02   -.123E+00 -.709E-01 -.670E+00   0.269E-04 -.101E-03 0.307E-03
   0.103E+02 0.412E+02 0.993E+00   -.113E+02 -.404E+02 -.889E+00   0.997E+00 -.741E+00 -.103E+00   0.162E-03 0.289E-03 0.720E-04
   0.693E+01 0.352E+02 0.668E+01   -.812E+01 -.348E+02 -.655E+01   0.119E+01 -.400E+00 -.128E+00   -.330E-03 -.423E-04 -.139E-03
   0.112E+02 0.426E+02 -.163E+01   -.122E+02 -.417E+02 0.212E+01   0.103E+01 -.957E+00 -.492E+00   -.171E-03 0.186E-03 0.296E-03
   -.848E+01 -.417E+02 0.192E+01   0.953E+01 0.409E+02 -.199E+01   -.105E+01 0.834E+00 0.786E-01   0.272E-03 0.389E-03 0.267E-03
   -.140E+02 -.319E+02 -.240E+01   0.158E+02 0.309E+02 0.235E+01   -.175E+01 0.104E+01 0.468E-01   -.794E-03 -.199E-03 0.864E-04
   -.859E+01 -.416E+02 0.327E+01   0.966E+01 0.409E+02 -.297E+01   -.107E+01 0.763E+00 -.299E+00   0.163E-04 0.288E-03 0.175E-03
   -.412E+02 -.131E+02 0.162E+01   0.411E+02 0.118E+02 -.153E+01   0.152E+00 0.130E+01 -.976E-01   0.143E-03 0.192E-03 0.971E-04
   -.438E+02 -.644E+01 0.629E+01   0.438E+02 0.554E+01 -.645E+01   0.146E-01 0.902E+00 0.158E+00   0.699E-03 0.129E-03 0.296E-03
   -.461E+02 -.176E+02 0.524E+00   0.455E+02 0.161E+02 0.119E+00   0.557E+00 0.148E+01 -.645E+00   -.127E-03 -.107E-03 0.309E-03
   0.425E+02 0.143E+02 0.392E+01   -.421E+02 -.130E+02 -.410E+01   -.346E+00 -.127E+01 0.178E+00   0.459E-03 0.189E-03 -.492E-04
   0.464E+02 0.501E+00 -.716E+01   -.464E+02 0.150E+01 0.692E+01   0.187E-01 -.200E+01 0.234E+00   0.368E-03 -.308E-03 -.829E-05
   0.402E+02 0.121E+02 0.293E+01   -.401E+02 -.108E+02 -.264E+01   -.129E+00 -.128E+01 -.285E+00   -.792E-04 0.113E-04 0.147E-03
   0.316E+02 -.285E+02 0.330E+00   -.305E+02 0.290E+02 -.226E+00   -.113E+01 -.507E+00 -.104E+00   0.121E-03 0.222E-03 0.921E-04
   0.250E+02 -.234E+02 -.322E+00   -.244E+02 0.242E+02 -.539E+00   -.514E+00 -.708E+00 0.861E+00   -.633E-04 0.692E-04 -.264E-03
   0.326E+02 -.279E+02 0.398E+01   -.315E+02 0.283E+02 -.337E+01   -.113E+01 -.398E+00 -.616E+00   -.124E-04 0.957E-04 0.120E-03
   -.309E+02 0.279E+02 -.661E-01   0.297E+02 -.284E+02 -.855E-01   0.123E+01 0.553E+00 0.152E+00   0.257E-04 0.431E-03 -.120E-04
   -.170E+02 0.179E+02 -.165E+02   0.167E+02 -.182E+02 0.148E+02   0.273E+00 0.210E+00 0.171E+01   0.191E-03 -.182E-04 -.701E-03
   -.306E+02 0.295E+02 0.302E+01   0.294E+02 -.301E+02 -.262E+01   0.115E+01 0.527E+00 -.395E+00   0.165E-03 -.127E-04 0.272E-04
   0.827E+00 0.100E+01 -.779E+02   -.913E+00 -.123E+01 0.858E+02   0.870E-01 0.229E+00 -.783E+01   0.765E-05 -.117E-05 -.702E-04
   -.123E+02 -.209E+02 -.339E+02   0.143E+02 0.260E+02 0.372E+02   -.209E+01 -.508E+01 -.335E+01   -.869E-04 -.183E-03 -.164E-03
   -.326E+00 -.370E+00 -.755E+02   0.377E+00 0.430E+00 0.834E+02   -.504E-01 -.590E-01 -.785E+01   0.176E-05 0.611E-06 -.601E-05
   -.121E-01 0.343E+00 -.750E+02   0.134E-01 -.371E+00 0.828E+02   -.686E-03 0.295E-01 -.786E+01   0.431E-05 0.393E-05 0.404E-04
   -.157E+01 -.655E+01 0.514E+02   0.174E+01 0.718E+01 -.581E+02   -.175E+00 -.639E+00 0.665E+01   -.106E-03 -.208E-03 0.289E-03
   -.763E+00 -.403E+00 -.713E+02   0.851E+00 0.481E+00 0.792E+02   -.877E-01 -.777E-01 -.787E+01   -.776E-06 0.188E-05 0.732E-04
   0.199E+02 0.418E+02 -.324E+02   -.226E+02 -.481E+02 0.358E+02   0.271E+01 0.628E+01 -.345E+01   -.220E-04 -.651E-04 0.768E-04
 -----------------------------------------------------------------------------------------------
   -.238E+00 -.136E+01 -.979E+02   -.270E-12 0.270E-12 0.227E-12   0.238E+00 0.136E+01 0.979E+02   0.188E-02 0.423E-02 0.489E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84570      0.68213      0.43310         0.000581      0.001006      0.000355
      2.71849      0.59485      7.40915        -0.002132      0.000221      0.000302
      2.89448      0.69385     14.24627        -0.001637     -0.000214      0.001103
      1.87320      7.54380      6.39518         0.001801      0.001518      0.000804
      1.99851      7.58373     13.29039         0.000975      0.001442     -0.001611
      1.86968      7.54924     20.22112        -0.000363      0.000494      0.000681
      7.54969      2.10936      0.43806         0.001112      0.000512      0.000751
      7.62580      2.08276      7.38481         0.004120     -0.000212      0.002044
      7.48978      2.11065     14.26845         0.000987     -0.001568      0.001803
     -2.65614      6.12053      6.36946         0.000989      0.000809     -0.000089
     -2.85108      6.21923     13.26114        -0.002309      0.000172     -0.001591
     -2.70316      6.13161     20.21441         0.000118      0.000781      0.000281
      3.94396      5.47239      0.44115         0.000374      0.001134      0.000405
      3.97403      5.55320      7.38284         0.001202     -0.002432     -0.001372
      3.95472      5.47408     14.28719        -0.000441      0.002732      0.000840
      0.82629      2.87772      6.41856         0.000528      0.002669      0.000317
      0.77742      2.42967     13.07251         0.000019     -0.006801     -0.004340
      0.82398      2.83822     20.20046         0.000488     -0.000488     -0.000298
      1.94208      7.59631      3.89601         0.000544      0.001924      0.000646
      1.97786      7.55626     10.79725        -0.009099     -0.004854     -0.001787
      1.94668      7.58711     17.72274         0.000385      0.000977      0.001109
      2.90605      0.72439      2.93493         0.000777      0.001111      0.000316
      2.96428      0.74916      9.88841        -0.001396     -0.000868     -0.000063
      2.87799      0.72502     16.75155        -0.000081      0.001563      0.001418
     -2.74332      6.14565      3.87358         0.002250      0.000780     -0.000621
     -2.73651      6.12951     10.77735         0.006476     -0.003349     -0.001384
     -2.75054      6.13889     17.71197         0.000005     -0.000260      0.000426
      7.46743      2.15055      2.93837         0.000270      0.001400      0.000445
      7.36763      2.22597      9.86040         0.001892     -0.000431      0.001008
      7.47842      2.18218     16.76597        -0.002241      0.000556      0.001957
      0.82777      2.76831      3.91251         0.000299      0.000662     -0.000049
      0.86168      3.00630     10.65767         0.000699      0.001635     -0.002483
      0.82663      2.82853     17.69490         0.000472      0.000715      0.000010
      3.95432      5.38445      2.94219         0.000864      0.000804      0.000335
      3.94389      5.44712      9.88410        -0.000633      0.000946     -0.001895
      3.94163      5.32103     16.78287         0.000495     -0.002037      0.000993
     -0.83994      4.02068      1.68564         0.000656      0.000841      0.000382
     -0.89403      4.07697      8.60379         0.001768      0.002655      0.001797
     -0.82087      4.00308     15.45104         0.000089     -0.001710      0.000925
      5.62167      4.25904      5.13487         0.001774      0.001273     -0.000582
      5.69104      4.17964     12.04639         0.000233     -0.000029     -0.001137
      5.62560      4.24279     18.97161        -0.000475     -0.000109      0.000680
      1.71002      5.52073      1.69283         0.000701      0.001222      0.000778
      1.72097      5.56294      8.60359        -0.000710      0.000719     -0.001457
      1.71255      5.55164     15.52234         0.000640      0.001142      0.001245
      3.05998      2.72453      5.15632        -0.000110      0.001413      0.000124
      3.06909      2.69602     11.99277        -0.000370      0.000706     -0.000857
      3.06394      2.74477     18.94865         0.001092      0.000339     -0.000169
     -0.85701      6.99229      1.68275         0.000742      0.001443      0.000293
     -0.84813      6.98420      8.63728         0.000774     -0.000517     -0.000827
     -0.86843      6.99473     15.51908        -0.001450      0.000985      0.001173
      5.65186      1.28824      5.15181         0.001219      0.001515      0.001378
      5.65614      1.25490     12.03707        -0.000518     -0.000454     -0.000842
      5.63955      1.28091     18.95653        -0.000189      0.001447      0.000625
      5.02901      1.03166      1.64350         0.000666      0.001212      0.000194
      4.98869      1.04137      8.46577        -0.002190      0.001347     -0.000476
      5.03871      1.03004     15.50188        -0.000309      0.000051     -0.000710
     -0.24778      7.25120      5.10344         0.000973      0.001707      0.001540
     -0.15999      7.19234     12.06009        -0.003532      0.000811      0.006450
     -0.24660      7.24021     18.91389         0.000389      0.000739      0.000063
      6.15125      3.83438      1.63383         0.000608      0.000859     -0.000275
      6.12224      3.84154      8.44807         0.001814     -0.001504      0.000602
      6.15386      3.86800     15.45669         0.000141      0.000390     -0.001774
     -1.36552      4.41303      5.08881         0.001678      0.000426      0.000471
     -1.34890      4.52876     12.13068         0.000324     -0.002260      0.004804
     -1.36867      4.43243     18.94192        -0.000073      0.000444      0.000910
      3.15275      3.40031      1.64164         0.000284      0.001130      0.000196
      3.16569      3.44909      8.54594        -0.000053     -0.000744      0.000724
      3.09863      3.39441     15.41082        -0.000988      0.000431     -0.002593
      1.62445      4.85203      5.10188         0.000700      0.001860     -0.000861
      1.60451      4.75112     12.28525        -0.001851     -0.002409      0.002771
      1.61512      4.86293     18.94559         0.000076      0.000103      0.000636
      4.77756      8.26794      1.91489         0.000482      0.000735      0.001557
      4.72195      8.19974      9.13433        -0.000530     -0.002346     -0.002292
      4.76581      8.26510     15.85981        -0.000362      0.000078      0.002014
      4.78030      8.25757      5.36407         0.001071      0.000993     -0.002389
      0.06540      0.21379     11.82962        -0.005682     -0.008034     -0.007871
      4.77659      8.26469     19.16366         0.000076      0.000212      0.000557
      1.19379      2.06696      1.66298         0.000268      0.000816      0.000216
      1.18349      2.03979      8.56416        -0.000316      0.001334     -0.000950
      1.16885      2.02042     15.51453        -0.000634     -0.000255     -0.000939
      3.57681      6.19713      5.10147         0.000654      0.001150     -0.000073
      3.55870      6.13164     12.12459        -0.001746     -0.000393     -0.000130
      3.57397      6.19078     18.96697         0.000035      0.000246      0.000088
      2.38597      8.27051      1.66329         0.000502      0.000853      0.000514
      7.09684      0.02667      8.54190        -0.001945      0.000201      0.001169
      7.18681      0.01004     15.54625        -0.000261     -0.000584      0.000247
     -2.38627      8.26815      5.09159         0.000756      0.001003      0.000164
     -2.17716      8.24425     12.05113        -0.003013      0.000027      0.000823
     -2.37739      8.26970     18.95987         0.000156      0.000429      0.000330
      5.96982      6.19682      1.65786         0.000499      0.000845      0.000221
     -3.43626      6.18286      8.51449         0.003229     -0.001407      0.000310
      5.94205      6.22444     15.53688        -0.000090      0.000404     -0.000106
      8.35738      2.05355      5.09714         0.000445      0.000617      0.000574
      7.98348      2.26462     12.05056         0.000418     -0.002115      0.001644
      8.35378      2.07099     18.96247         0.000184      0.000390      0.000402
      0.01573      5.51623      6.83679         0.000882      0.000325      0.000198
      0.00812      5.58086     13.85693        -0.000693     -0.000550      0.002163
      0.00292      5.52277     20.69481         0.000569      0.001064      0.000394
      4.75583      2.79100      6.78607        -0.000069      0.002925      0.000276
      4.74203      2.73411     13.78562        -0.000590     -0.000160     -0.001073
      4.77195      2.75016     20.66566        -0.000033      0.000708      0.000275
      4.78069      2.75502      3.38192         0.000968      0.000953      0.000352
      4.75775      2.74647     10.25551         0.000149      0.000005      0.000035
      4.77465      2.78417     17.25586         0.000234      0.000543     -0.000246
     -0.00309      5.51647      3.37091         0.000270      0.001615      0.000366
      0.05037      5.44771     10.30862        -0.000085      0.002188      0.001911
     -0.00300      5.49259     17.24492        -0.000236     -0.000063      0.000820
      3.67640      0.25007      1.67283         0.000670      0.000872      0.000320
      3.65634      0.23552      8.59322        -0.001168      0.003381      0.000060
      3.68307      0.25631     15.51721        -0.000518     -0.001292     -0.000309
      1.10744      8.02751      5.13087         0.000742      0.002652      0.000992
      1.17616      8.00240     12.04531        -0.003339     -0.000270      0.001088
      1.10587      8.02231     18.95649         0.000319     -0.000840      0.000155
      7.50262      3.05075      1.67299         0.000910      0.000852      0.000449
      7.47952      3.07874      8.56310        -0.000450     -0.001980      0.001380
      7.49144      3.06734     15.49825         0.000832      0.000325     -0.000757
     -2.70696      5.21036      5.10991         0.000169      0.000070     -0.000079
     -2.73762      5.25483     12.05393         0.000754     -0.001899      0.000894
     -2.72071      5.21559     18.96337         0.001142      0.001195      0.000218
      3.15540      4.96241      1.67881         0.000370      0.001073      0.000422
      3.16916      5.01240      8.59296         0.002831      0.000896      0.000640
      3.14090      4.95255     15.50922        -0.001475      0.001303     -0.000657
      1.61490      3.28989      5.14275         0.001681      0.001052      0.000166
      1.61063      3.21881     11.99619         0.000690     -0.001654     -0.000673
      1.61681      3.29988     18.95085        -0.001009      0.000685     -0.000396
      4.76953      8.22898      6.34138         0.000814     -0.000200      0.000217
      0.39967      1.04210     12.32585        -0.003901     -0.009109     -0.010051
     -4.76895      8.27224     20.14245         0.000254      0.000426     -0.000441
      4.77778      8.26418      2.89316         0.000605      0.000857      0.000333
      0.10369      0.33732     10.81711        -0.005647     -0.011373     -0.009599
     -4.77493      8.27527     16.83931         0.000169      0.000580      0.001502
      4.37503      7.38946      9.57340        -0.003924     -0.012876     -0.004394
 -----------------------------------------------------------------------------------
    total drift:                                0.002462      0.003259     -0.006341


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70456360 eV

  energy  without entropy=     -941.70456360  energy(sigma->0) =     -941.70456360
 
 d Force = 0.7087619E-04[ 0.698E-04, 0.719E-04]  d Energy = 0.7239473E-04-0.152E-05
 d Force =-0.1034468E-02[-0.105E-02,-0.102E-02]  d Ewald  =-0.1033164E-02-0.130E-05


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.55902     -4.48531     -0.30151
     -4.48531    -51.63396      0.03066
     -0.30151      0.03066    -49.87818
  FORCES: max atom, RMS     0.015918    0.003459
  FORCE total and by dimension    0.039889    0.012876
  Stress total and by dimension   86.903951   51.633961
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.768E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7661
 eigenvalue spectrum of G is  0.2602  1.2720


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


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

 real space projection operators:
  total allocation   :      61459.10 KBytes
  max/ min on nodes  :       5759.81       4792.69

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.20: real time    7.24


----------------------------------------- Iteration   39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.3181766E-04  (-0.3001463E-03)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841516 magnetization 

 Broyden mixing:
  rms(total) = 0.11965E-02    rms(broyden)= 0.11896E-02
  rms(prec ) = 0.12203E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.98309833
  -Hartree energ DENC   =    -17320.52054169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94291878
  PAW double counting   =    101778.11118910  -101774.66809025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65537385
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70459576 eV

  energy without entropy =     -941.70459576  energy(sigma->0) =     -941.70459576


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




----------------------------------------- Iteration   39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) :-0.7029623E-05  (-0.8044951E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841463 magnetization 

 Broyden mixing:
  rms(total) = 0.54088E-03    rms(broyden)= 0.53906E-03
  rms(prec ) = 0.56410E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9493
  0.9493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.98309833
  -Hartree energ DENC   =    -17320.51758941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94271065
  PAW double counting   =    101778.02825896  -101774.58513514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65815000
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70460279 eV

  energy without entropy =     -941.70460279  energy(sigma->0) =     -941.70460279


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




----------------------------------------- Iteration   39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.49: real time    0.49
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.90: real time    0.90

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.6195623E-06  (-0.2092301E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841485 magnetization 

 Broyden mixing:
  rms(total) = 0.34026E-03    rms(broyden)= 0.34004E-03
  rms(prec ) = 0.35583E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6235
  1.0290  2.2181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.98309833
  -Hartree energ DENC   =    -17320.51679044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94265947
  PAW double counting   =    101777.99825686  -101774.55509099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65893922
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70460217 eV

  energy without entropy =     -941.70460217  energy(sigma->0) =     -941.70460217


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




----------------------------------------- Iteration   39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.48: real time    0.48
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.85

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.8003553E-07  (-0.1485554E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841485 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.98309833
  -Hartree energ DENC   =    -17320.51657224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94265426
  PAW double counting   =    101777.95258959  -101774.50936982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65920603
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70460209 eV

  energy without entropy =     -941.70460209  energy(sigma->0) =     -941.70460209


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




 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 -71.2508       2 -71.6410       3 -71.5777       4 -71.3780       5 -71.7978
       6 -71.2406       7 -71.2390       8 -71.6271       9 -71.6103      10 -71.4177
      11 -71.7464      12 -71.2556      13 -71.2531      14 -71.5257      15 -71.5877
      16 -71.3831      17 -72.0720      18 -71.2389      19 -71.3377      20 -71.8020
      21 -71.3050      22 -71.2377      23 -71.6534      24 -71.4480      25 -71.3513
      26 -71.7177      27 -71.3149      28 -71.2281      29 -71.7147      30 -71.4314
      31 -71.3386      32 -71.7466      33 -71.3172      34 -71.2400      35 -71.7300
      36 -71.4487      37 -71.4662      38 -71.8191      39 -71.7826      40 -71.6162
      41 -72.0383      42 -71.5171      43 -71.4722      44 -71.7562      45 -71.7430
      46 -71.6227      47 -71.9632      48 -71.5130      49 -71.4710      50 -71.8234
      51 -71.7723      52 -71.5921      53 -72.1139      54 -71.5003      55 -71.4472
      56 -71.8757      57 -71.7092      58 -71.5664      59 -72.1245      60 -71.4859
      61 -71.4420      62 -71.8310      63 -71.6980      64 -71.5632      65 -72.0459
      66 -71.4966      67 -71.4527      68 -71.7811      69 -71.7340      70 -71.5794
      71 -72.0401      72 -71.4909      73 -70.9229      74 -71.5008      75 -71.0875
      76 -71.0889      77 -73.3977      78 -70.9729      79 -44.3501      80 -44.9482
      81 -44.6946      82 -44.4528      83 -45.2548      84 -44.3769      85 -44.3188
      86 -44.7502      87 -44.5226      88 -44.4660      89 -44.9459      90 -44.3793
      91 -44.3208      92 -44.8320      93 -44.5342      94 -44.4528      95 -45.0750
      96 -44.3678      97 -44.8671      98 -44.8937      99 -44.6452     100 -44.7203
     101 -45.0311     102 -44.5666     103 -44.7144     104 -45.0857     105 -44.8097
     106 -44.6207     107 -45.0483     108 -44.7251     109 -86.2861     110 -86.6775
     111 -86.5528     112 -86.4020     113 -86.8784     114 -86.3194     115 -86.2811
     116 -86.6722     117 -86.5622     118 -86.4205     119 -86.8117     120 -86.3304
     121 -86.2894     122 -86.6424     123 -86.5612     124 -86.4189     125 -86.8956
     126 -86.3271     127 -35.8459     128 -36.6916     129 -35.6909     130 -35.6505
     131 -36.2509     132 -35.7143     133 -36.2223
 
 
 
 E-fermi :   2.2559     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2194      2.00000
      3     -36.1963      2.00000
      4     -36.1616      2.00000
      5     -36.1465      2.00000
      6     -36.0857      2.00000
      7     -36.0607      2.00000
      8     -36.0275      2.00000
      9     -35.9757      2.00000
     10     -35.9558      2.00000
     11     -35.9190      2.00000
     12     -35.8777      2.00000
     13     -35.8536      2.00000
     14     -35.8434      2.00000
     15     -35.8219      2.00000
     16     -35.8133      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6601      2.00000
     21     -35.6491      2.00000
     22     -35.5900      2.00000
     23     -35.5779      2.00000
     24     -35.5762      2.00000
     25     -35.5040      2.00000
     26     -35.5010      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4461      2.00000
     30     -35.4432      2.00000
     31     -18.6251      2.00000
     32     -18.5522      2.00000
     33     -18.5351      2.00000
     34     -18.4084      2.00000
     35     -18.3705      2.00000
     36     -18.2972      2.00000
     37     -18.2739      2.00000
     38     -18.2349      2.00000
     39     -18.2329      2.00000
     40     -18.1565      2.00000
     41     -18.1347      2.00000
     42     -18.0879      2.00000
     43     -18.0757      2.00000
     44     -18.0670      2.00000
     45     -18.0112      2.00000
     46     -18.0047      2.00000
     47     -17.9804      2.00000
     48     -17.8987      2.00000
     49     -17.8957      2.00000
     50     -17.6696      2.00000
     51     -17.5608      2.00000
     52     -17.5160      2.00000
     53     -17.5053      2.00000
     54     -17.4724      2.00000
     55     -17.4300      2.00000
     56     -17.4109      2.00000
     57     -17.3944      2.00000
     58     -17.3579      2.00000
     59     -17.3414      2.00000
     60     -17.3189      2.00000
     61     -17.2985      2.00000
     62     -17.2940      2.00000
     63     -17.2820      2.00000
     64     -17.2621      2.00000
     65     -17.2428      2.00000
     66     -17.2357      2.00000
     67     -17.1962      2.00000
     68     -17.1789      2.00000
     69     -17.1743      2.00000
     70     -17.1624      2.00000
     71     -17.1559      2.00000
     72     -17.1496      2.00000
     73     -17.1405      2.00000
     74     -17.1343      2.00000
     75     -17.1184      2.00000
     76     -17.1039      2.00000
     77     -17.0873      2.00000
     78     -17.0798      2.00000
     79     -17.0607      2.00000
     80     -17.0557      2.00000
     81     -17.0515      2.00000
     82     -17.0289      2.00000
     83     -17.0117      2.00000
     84     -17.0114      2.00000
     85     -17.0072      2.00000
     86     -16.9883      2.00000
     87     -16.9804      2.00000
     88     -16.9773      2.00000
     89     -16.9655      2.00000
     90     -16.9631      2.00000
     91     -16.9558      2.00000
     92     -16.9456      2.00000
     93     -16.9409      2.00000
     94     -16.9292      2.00000
     95     -16.9120      2.00000
     96     -16.9026      2.00000
     97     -16.8850      2.00000
     98     -16.8776      2.00000
     99     -16.8709      2.00000
    100     -16.8587      2.00000
    101     -16.8457      2.00000
    102     -16.8421      2.00000
    103     -16.8310      2.00000
    104     -16.8276      2.00000
    105     -16.8179      2.00000
    106     -16.8100      2.00000
    107     -16.8021      2.00000
    108     -16.7889      2.00000
    109     -16.7807      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7385      2.00000
    113     -16.7172      2.00000
    114     -16.7155      2.00000
    115     -16.7132      2.00000
    116     -16.7076      2.00000
    117     -16.6935      2.00000
    118     -16.6907      2.00000
    119     -16.6737      2.00000
    120     -16.6613      2.00000
    121     -16.6462      2.00000
    122     -16.6329      2.00000
    123     -16.6132      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5896      2.00000
    127     -16.5795      2.00000
    128     -16.5761      2.00000
    129     -16.5558      2.00000
    130     -16.5541      2.00000
    131     -16.5400      2.00000
    132     -16.5020      2.00000
    133     -16.5003      2.00000
    134     -16.4688      2.00000
    135     -16.4310      2.00000
    136     -16.4306      2.00000
    137     -16.4131      2.00000
    138     -16.3658      2.00000
    139     -16.3572      2.00000
    140     -15.7478      2.00000
    141     -15.6807      2.00000
    142     -15.6696      2.00000
    143     -15.6373      2.00000
    144     -15.5588      2.00000
    145     -15.5038      2.00000
    146     -15.4704      2.00000
    147     -15.4626      2.00000
    148     -15.4397      2.00000
    149     -15.4379      2.00000
    150     -15.4125      2.00000
    151     -15.3826      2.00000
    152     -15.3508      2.00000
    153     -15.3475      2.00000
    154     -15.3455      2.00000
    155     -15.3341      2.00000
    156     -15.3276      2.00000
    157     -15.2938      2.00000
    158     -15.2734      2.00000
    159     -15.2675      2.00000
    160     -15.2379      2.00000
    161     -15.2068      2.00000
    162     -15.1934      2.00000
    163     -15.1903      2.00000
    164     -15.1853      2.00000
    165     -15.1830      2.00000
    166     -15.1623      2.00000
    167     -15.1457      2.00000
    168     -15.1342      2.00000
    169     -15.1279      2.00000
    170     -15.1191      2.00000
    171     -15.1025      2.00000
    172     -15.0997      2.00000
    173     -15.0782      2.00000
    174     -15.0704      2.00000
    175     -15.0698      2.00000
    176     -15.0217      2.00000
    177     -15.0068      2.00000
    178     -15.0049      2.00000
    179     -14.9857      2.00000
    180     -14.9764      2.00000
    181     -14.9725      2.00000
    182     -14.9432      2.00000
    183     -14.9387      2.00000
    184     -14.9330      2.00000
    185     -14.9293      2.00000
    186     -14.9038      2.00000
    187     -14.8791      2.00000
    188     -14.8727      2.00000
    189     -14.8417      2.00000
    190     -14.8392      2.00000
    191     -14.8373      2.00000
    192     -14.7763      2.00000
    193     -14.7719      2.00000
    194     -14.7565      2.00000
    195     -14.6566      2.00000
    196     -14.6416      2.00000
    197     -14.5368      2.00000
    198     -14.4707      2.00000
    199      -6.1895      2.00000
    200      -5.4864      2.00000
    201      -5.2167      2.00000
    202      -5.1763      2.00000
    203      -5.1631      2.00000
    204      -5.1038      2.00000
    205      -5.0172      2.00000
    206      -4.9980      2.00000
    207      -4.9576      2.00000
    208      -4.9083      2.00000
    209      -4.8971      2.00000
    210      -4.8267      2.00000
    211      -4.7770      2.00000
    212      -4.7624      2.00000
    213      -4.6779      2.00000
    214      -4.6713      2.00000
    215      -4.6572      2.00000
    216      -4.6039      2.00000
    217      -4.6024      2.00000
    218      -3.3590      2.00000
    219      -3.3205      2.00000
    220      -3.2832      2.00000
    221      -3.2365      2.00000
    222      -3.1514      2.00000
    223      -3.1008      2.00000
    224      -3.0837      2.00000
    225      -3.0532      2.00000
    226      -3.0512      2.00000
    227      -2.9799      2.00000
    228      -2.9667      2.00000
    229      -2.9568      2.00000
    230      -2.9287      2.00000
    231      -2.9171      2.00000
    232      -2.8986      2.00000
    233      -2.8753      2.00000
    234      -2.8577      2.00000
    235      -2.8524      2.00000
    236      -2.8344      2.00000
    237      -2.8122      2.00000
    238      -2.7974      2.00000
    239      -2.7843      2.00000
    240      -2.7755      2.00000
    241      -2.7657      2.00000
    242      -2.7515      2.00000
    243      -2.7286      2.00000
    244      -2.7115      2.00000
    245      -2.6759      2.00000
    246      -2.6602      2.00000
    247      -2.6439      2.00000
    248      -2.6380      2.00000
    249      -2.6262      2.00000
    250      -2.6173      2.00000
    251      -2.5993      2.00000
    252      -2.5936      2.00000
    253      -2.5502      2.00000
    254      -2.5265      2.00000
    255      -2.5156      2.00000
    256      -2.5115      2.00000
    257      -2.4941      2.00000
    258      -2.4752      2.00000
    259      -2.4626      2.00000
    260      -2.4536      2.00000
    261      -2.3982      2.00000
    262      -2.3836      2.00000
    263      -2.3722      2.00000
    264      -2.3584      2.00000
    265      -2.3528      2.00000
    266      -2.3257      2.00000
    267      -2.3075      2.00000
    268      -2.2945      2.00000
    269      -2.2877      2.00000
    270      -2.2087      2.00000
    271      -2.2041      2.00000
    272      -2.1985      2.00000
    273      -2.1786      2.00000
    274      -2.1747      2.00000
    275      -2.1725      2.00000
    276      -1.9473      2.00000
    277      -1.6403      2.00000
    278      -1.3339      2.00000
    279      -1.2594      2.00000
    280      -1.2420      2.00000
    281      -1.0770      2.00000
    282      -1.0637      2.00000
    283      -1.0099      2.00000
    284      -0.9574      2.00000
    285      -0.9196      2.00000
    286      -0.9152      2.00000
    287      -0.8834      2.00000
    288      -0.8658      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7606      2.00000
    292      -0.7505      2.00000
    293      -0.7172      2.00000
    294      -0.7123      2.00000
    295      -0.6771      2.00000
    296      -0.6503      2.00000
    297      -0.6422      2.00000
    298      -0.6261      2.00000
    299      -0.6086      2.00000
    300      -0.5888      2.00000
    301      -0.5740      2.00000
    302      -0.5642      2.00000
    303      -0.5541      2.00000
    304      -0.5365      2.00000
    305      -0.5184      2.00000
    306      -0.4949      2.00000
    307      -0.4546      2.00000
    308      -0.4362      2.00000
    309      -0.4127      2.00000
    310      -0.4062      2.00000
    311      -0.4016      2.00000
    312      -0.3899      2.00000
    313      -0.3856      2.00000
    314      -0.3762      2.00000
    315      -0.3705      2.00000
    316      -0.3510      2.00000
    317      -0.3205      2.00000
    318      -0.3102      2.00000
    319      -0.2946      2.00000
    320      -0.2838      2.00000
    321      -0.2682      2.00000
    322      -0.2595      2.00000
    323      -0.2311      2.00000
    324      -0.2268      2.00000
    325      -0.1931      2.00000
    326      -0.1846      2.00000
    327      -0.1360      2.00000
    328      -0.1295      2.00000
    329      -0.1202      2.00000
    330      -0.1131      2.00000
    331      -0.1022      2.00000
    332      -0.0965      2.00000
    333      -0.0757      2.00000
    334      -0.0634      2.00000
    335      -0.0359      2.00000
    336      -0.0069      2.00000
    337       0.0008      2.00000
    338       0.0214      2.00000
    339       0.0595      2.00000
    340       0.0711      2.00000
    341       0.0911      2.00000
    342       0.1462      2.00000
    343       0.1547      2.00000
    344       0.1624      2.00000
    345       0.1743      2.00000
    346       0.2077      2.00000
    347       0.2205      2.00000
    348       0.2275      2.00000
    349       0.2612      2.00000
    350       0.2660      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2827      2.00000
    354       0.3082      2.00000
    355       0.3605      2.00000
    356       0.3667      2.00000
    357       0.3738      2.00000
    358       0.3899      2.00000
    359       0.3997      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4443      2.00000
    363       0.5065      2.00000
    364       0.5102      2.00000
    365       0.5558      2.00000
    366       0.6335      2.00000
    367       0.6363      2.00000
    368       0.7345      2.00000
    369       0.7666      2.00000
    370       0.7897      2.00000
    371       0.8848      2.00000
    372       0.9079      2.00000
    373       0.9267      2.00000
    374       0.9808      2.00000
    375       0.9978      2.00000
    376       1.0059      2.00000
    377       1.0260      2.00000
    378       1.0330      2.00000
    379       1.0628      2.00000
    380       1.0634      2.00000
    381       1.0899      2.00000
    382       1.1087      2.00000
    383       1.1327      2.00000
    384       1.1545      2.00000
    385       1.1656      2.00000
    386       1.1726      2.00000
    387       1.1886      2.00000
    388       1.1973      2.00000
    389       1.2066      2.00000
    390       1.2292      2.00000
    391       1.2493      2.00000
    392       1.2777      2.00000
    393       1.2817      2.00000
    394       1.3008      2.00000
    395       1.3063      2.00000
    396       1.3091      2.00000
    397       1.3309      2.00000
    398       1.3598      2.00000
    399       1.3970      2.00000
    400       1.4118      2.00000
    401       1.4253      2.00000
    402       1.4381      2.00000
    403       1.4472      2.00000
    404       1.4674      2.00000
    405       1.4700      2.00000
    406       1.4756      2.00000
    407       1.4967      2.00000
    408       1.5107      2.00000
    409       1.5199      2.00000
    410       1.5575      2.00000
    411       1.5651      2.00000
    412       1.5743      2.00000
    413       1.6015      2.00000
    414       1.6107      2.00000
    415       1.6206      2.00000
    416       1.6386      2.00000
    417       1.6583      2.00000
    418       1.6862      2.00000
    419       1.7052      2.00000
    420       1.7228      2.00000
    421       1.7263      2.00000
    422       1.7563      2.00000
    423       1.7622      2.00000
    424       1.8231      2.00000
    425       1.8296      2.00000
    426       1.8434      2.00000
    427       1.8981      2.00000
    428       1.8992      2.00000
    429       1.9250      2.00000
    430       1.9747      2.00000
    431       1.9811      2.00000
    432       1.9944      2.00000
    433       7.0308      0.00000
    434       7.6764      0.00000
    435       7.7366      0.00000
    436       8.1221      0.00000
    437       8.1596      0.00000
    438       8.2571      0.00000
    439       8.3523      0.00000
    440       8.4156      0.00000
    441       8.4309      0.00000
    442       8.4875      0.00000
    443       8.5136      0.00000
    444       8.5515      0.00000
    445       8.5682      0.00000
    446       8.5924      0.00000
    447       8.6108      0.00000
    448       8.6432      0.00000
    449       8.7007      0.00000
    450       8.7081      0.00000
    451       8.7349      0.00000
    452       8.7501      0.00000
    453       8.7717      0.00000
    454       8.8051      0.00000
    455       8.8397      0.00000
    456       8.8547      0.00000
    457       8.8816      0.00000
    458       8.8910      0.00000
    459       8.9213      0.00000
    460       8.9288      0.00000
    461       8.9331      0.00000
    462       8.9381      0.00000
    463       8.9637      0.00000
    464       8.9710      0.00000
    465       8.9878      0.00000
    466       8.9965      0.00000
    467       9.0314      0.00000
    468       9.0480      0.00000
    469       9.0731      0.00000
    470       9.1041      0.00000
    471       9.1334      0.00000
    472       9.1785      0.00000
    473       9.1908      0.00000
    474       9.2103      0.00000
    475       9.2154      0.00000
    476       9.2274      0.00000
    477       9.2322      0.00000
    478       9.2608      0.00000
    479       9.2716      0.00000
    480       9.2904      0.00000
    481       9.2971      0.00000
    482       9.3037      0.00000
    483       9.3130      0.00000
    484       9.3267      0.00000
    485       9.3555      0.00000
    486       9.3812      0.00000
    487       9.3887      0.00000
    488       9.4179      0.00000
    489       9.4306      0.00000
    490       9.4423      0.00000
    491       9.4625      0.00000
    492       9.4669      0.00000
    493       9.4789      0.00000
    494       9.4819      0.00000
    495       9.5046      0.00000
    496       9.5160      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5612      0.00000
    500       9.5846      0.00000
    501       9.6119      0.00000
    502       9.6162      0.00000
    503       9.6248      0.00000
    504       9.6380      0.00000
    505       9.6527      0.00000
    506       9.6622      0.00000
    507       9.6765      0.00000
    508       9.6783      0.00000
    509       9.6887      0.00000
    510       9.7168      0.00000
    511       9.7209      0.00000
    512       9.7321      0.00000
    513       9.7601      0.00000
    514       9.7627      0.00000
    515       9.7792      0.00000
    516       9.7964      0.00000
    517       9.8032      0.00000
    518       9.8073      0.00000
    519       9.8281      0.00000
    520       9.8439      0.00000
    521       9.8485      0.00000
    522       9.8665      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2194      2.00000
      3     -36.1963      2.00000
      4     -36.1616      2.00000
      5     -36.1465      2.00000
      6     -36.0857      2.00000
      7     -36.0607      2.00000
      8     -36.0275      2.00000
      9     -35.9757      2.00000
     10     -35.9558      2.00000
     11     -35.9190      2.00000
     12     -35.8777      2.00000
     13     -35.8536      2.00000
     14     -35.8433      2.00000
     15     -35.8219      2.00000
     16     -35.8133      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6601      2.00000
     21     -35.6491      2.00000
     22     -35.5901      2.00000
     23     -35.5780      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5010      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6547      2.00000
     32     -18.5728      2.00000
     33     -18.4967      2.00000
     34     -18.4366      2.00000
     35     -18.3560      2.00000
     36     -18.3235      2.00000
     37     -18.2689      2.00000
     38     -18.2408      2.00000
     39     -18.2002      2.00000
     40     -18.1615      2.00000
     41     -18.1042      2.00000
     42     -18.0825      2.00000
     43     -18.0666      2.00000
     44     -18.0513      2.00000
     45     -18.0287      2.00000
     46     -18.0072      2.00000
     47     -17.9754      2.00000
     48     -17.9199      2.00000
     49     -17.8665      2.00000
     50     -17.6247      2.00000
     51     -17.5950      2.00000
     52     -17.5040      2.00000
     53     -17.4855      2.00000
     54     -17.4649      2.00000
     55     -17.4481      2.00000
     56     -17.4289      2.00000
     57     -17.3841      2.00000
     58     -17.3615      2.00000
     59     -17.3305      2.00000
     60     -17.3178      2.00000
     61     -17.3099      2.00000
     62     -17.2782      2.00000
     63     -17.2697      2.00000
     64     -17.2552      2.00000
     65     -17.2356      2.00000
     66     -17.2256      2.00000
     67     -17.2103      2.00000
     68     -17.2048      2.00000
     69     -17.1793      2.00000
     70     -17.1637      2.00000
     71     -17.1576      2.00000
     72     -17.1506      2.00000
     73     -17.1422      2.00000
     74     -17.1335      2.00000
     75     -17.1200      2.00000
     76     -17.1153      2.00000
     77     -17.1067      2.00000
     78     -17.0794      2.00000
     79     -17.0678      2.00000
     80     -17.0591      2.00000
     81     -17.0558      2.00000
     82     -17.0331      2.00000
     83     -17.0295      2.00000
     84     -17.0167      2.00000
     85     -17.0038      2.00000
     86     -16.9901      2.00000
     87     -16.9843      2.00000
     88     -16.9801      2.00000
     89     -16.9711      2.00000
     90     -16.9628      2.00000
     91     -16.9520      2.00000
     92     -16.9432      2.00000
     93     -16.9370      2.00000
     94     -16.9291      2.00000
     95     -16.9184      2.00000
     96     -16.9021      2.00000
     97     -16.8909      2.00000
     98     -16.8811      2.00000
     99     -16.8598      2.00000
    100     -16.8474      2.00000
    101     -16.8440      2.00000
    102     -16.8386      2.00000
    103     -16.8372      2.00000
    104     -16.8243      2.00000
    105     -16.8205      2.00000
    106     -16.8102      2.00000
    107     -16.8010      2.00000
    108     -16.7746      2.00000
    109     -16.7695      2.00000
    110     -16.7660      2.00000
    111     -16.7515      2.00000
    112     -16.7421      2.00000
    113     -16.7339      2.00000
    114     -16.7255      2.00000
    115     -16.7185      2.00000
    116     -16.7149      2.00000
    117     -16.7055      2.00000
    118     -16.6829      2.00000
    119     -16.6664      2.00000
    120     -16.6558      2.00000
    121     -16.6311      2.00000
    122     -16.6285      2.00000
    123     -16.6109      2.00000
    124     -16.6065      2.00000
    125     -16.6016      2.00000
    126     -16.5880      2.00000
    127     -16.5852      2.00000
    128     -16.5735      2.00000
    129     -16.5598      2.00000
    130     -16.5511      2.00000
    131     -16.5387      2.00000
    132     -16.5147      2.00000
    133     -16.4876      2.00000
    134     -16.4747      2.00000
    135     -16.4447      2.00000
    136     -16.4161      2.00000
    137     -16.3974      2.00000
    138     -16.3788      2.00000
    139     -16.3605      2.00000
    140     -15.7445      2.00000
    141     -15.6898      2.00000
    142     -15.6729      2.00000
    143     -15.5995      2.00000
    144     -15.5511      2.00000
    145     -15.5134      2.00000
    146     -15.4944      2.00000
    147     -15.4763      2.00000
    148     -15.4365      2.00000
    149     -15.4172      2.00000
    150     -15.4093      2.00000
    151     -15.3908      2.00000
    152     -15.3779      2.00000
    153     -15.3563      2.00000
    154     -15.3381      2.00000
    155     -15.3246      2.00000
    156     -15.3131      2.00000
    157     -15.2877      2.00000
    158     -15.2746      2.00000
    159     -15.2606      2.00000
    160     -15.2369      2.00000
    161     -15.2207      2.00000
    162     -15.2157      2.00000
    163     -15.2006      2.00000
    164     -15.1892      2.00000
    165     -15.1796      2.00000
    166     -15.1560      2.00000
    167     -15.1517      2.00000
    168     -15.1448      2.00000
    169     -15.1284      2.00000
    170     -15.1209      2.00000
    171     -15.0974      2.00000
    172     -15.0815      2.00000
    173     -15.0709      2.00000
    174     -15.0641      2.00000
    175     -15.0598      2.00000
    176     -15.0517      2.00000
    177     -15.0260      2.00000
    178     -15.0138      2.00000
    179     -15.0074      2.00000
    180     -14.9803      2.00000
    181     -14.9651      2.00000
    182     -14.9565      2.00000
    183     -14.9409      2.00000
    184     -14.9274      2.00000
    185     -14.9010      2.00000
    186     -14.8981      2.00000
    187     -14.8775      2.00000
    188     -14.8656      2.00000
    189     -14.8430      2.00000
    190     -14.8387      2.00000
    191     -14.8048      2.00000
    192     -14.7854      2.00000
    193     -14.7691      2.00000
    194     -14.7476      2.00000
    195     -14.6420      2.00000
    196     -14.6316      2.00000
    197     -14.5256      2.00000
    198     -14.4751      2.00000
    199      -6.2000      2.00000
    200      -5.3759      2.00000
    201      -5.2772      2.00000
    202      -5.1908      2.00000
    203      -5.1269      2.00000
    204      -5.0486      2.00000
    205      -5.0295      2.00000
    206      -4.9995      2.00000
    207      -4.9503      2.00000
    208      -4.9147      2.00000
    209      -4.9071      2.00000
    210      -4.8248      2.00000
    211      -4.8025      2.00000
    212      -4.7802      2.00000
    213      -4.7150      2.00000
    214      -4.6852      2.00000
    215      -4.6670      2.00000
    216      -4.6148      2.00000
    217      -4.5473      2.00000
    218      -3.5733      2.00000
    219      -3.4373      2.00000
    220      -3.3344      2.00000
    221      -3.2507      2.00000
    222      -3.1605      2.00000
    223      -3.1493      2.00000
    224      -3.1209      2.00000
    225      -3.1049      2.00000
    226      -3.0730      2.00000
    227      -3.0298      2.00000
    228      -3.0026      2.00000
    229      -2.9778      2.00000
    230      -2.9753      2.00000
    231      -2.9499      2.00000
    232      -2.9215      2.00000
    233      -2.9075      2.00000
    234      -2.8720      2.00000
    235      -2.8446      2.00000
    236      -2.8270      2.00000
    237      -2.8135      2.00000
    238      -2.7986      2.00000
    239      -2.7667      2.00000
    240      -2.7604      2.00000
    241      -2.7509      2.00000
    242      -2.7409      2.00000
    243      -2.7177      2.00000
    244      -2.7044      2.00000
    245      -2.6830      2.00000
    246      -2.6694      2.00000
    247      -2.6478      2.00000
    248      -2.6219      2.00000
    249      -2.6100      2.00000
    250      -2.6028      2.00000
    251      -2.5846      2.00000
    252      -2.5598      2.00000
    253      -2.5433      2.00000
    254      -2.5314      2.00000
    255      -2.5194      2.00000
    256      -2.5151      2.00000
    257      -2.4950      2.00000
    258      -2.4497      2.00000
    259      -2.4315      2.00000
    260      -2.4010      2.00000
    261      -2.3889      2.00000
    262      -2.3832      2.00000
    263      -2.3663      2.00000
    264      -2.3319      2.00000
    265      -2.3113      2.00000
    266      -2.2879      2.00000
    267      -2.2646      2.00000
    268      -2.2430      2.00000
    269      -2.2279      2.00000
    270      -2.2216      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1260      2.00000
    274      -2.0991      2.00000
    275      -2.0663      2.00000
    276      -1.9474      2.00000
    277      -1.6342      2.00000
    278      -1.3116      2.00000
    279      -1.1958      2.00000
    280      -1.0785      2.00000
    281      -1.0683      2.00000
    282      -1.0144      2.00000
    283      -0.9716      2.00000
    284      -0.9457      2.00000
    285      -0.9171      2.00000
    286      -0.8673      2.00000
    287      -0.8256      2.00000
    288      -0.8104      2.00000
    289      -0.8086      2.00000
    290      -0.7737      2.00000
    291      -0.7689      2.00000
    292      -0.7421      2.00000
    293      -0.7169      2.00000
    294      -0.7115      2.00000
    295      -0.6754      2.00000
    296      -0.6642      2.00000
    297      -0.6581      2.00000
    298      -0.6315      2.00000
    299      -0.6153      2.00000
    300      -0.6028      2.00000
    301      -0.5898      2.00000
    302      -0.5739      2.00000
    303      -0.5536      2.00000
    304      -0.5284      2.00000
    305      -0.5127      2.00000
    306      -0.4888      2.00000
    307      -0.4830      2.00000
    308      -0.4538      2.00000
    309      -0.4456      2.00000
    310      -0.4233      2.00000
    311      -0.3954      2.00000
    312      -0.3945      2.00000
    313      -0.3686      2.00000
    314      -0.3657      2.00000
    315      -0.3552      2.00000
    316      -0.3288      2.00000
    317      -0.3206      2.00000
    318      -0.3145      2.00000
    319      -0.3047      2.00000
    320      -0.2951      2.00000
    321      -0.2627      2.00000
    322      -0.2437      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2178      2.00000
    326      -0.2052      2.00000
    327      -0.1794      2.00000
    328      -0.1589      2.00000
    329      -0.1522      2.00000
    330      -0.1332      2.00000
    331      -0.1267      2.00000
    332      -0.1069      2.00000
    333      -0.0750      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0032      2.00000
    338       0.0112      2.00000
    339       0.0332      2.00000
    340       0.0416      2.00000
    341       0.0531      2.00000
    342       0.0803      2.00000
    343       0.0924      2.00000
    344       0.1123      2.00000
    345       0.1516      2.00000
    346       0.1569      2.00000
    347       0.1955      2.00000
    348       0.2055      2.00000
    349       0.2173      2.00000
    350       0.2309      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2918      2.00000
    354       0.3219      2.00000
    355       0.3274      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4134      2.00000
    359       0.4464      2.00000
    360       0.4608      2.00000
    361       0.4761      2.00000
    362       0.5141      2.00000
    363       0.5352      2.00000
    364       0.5710      2.00000
    365       0.6214      2.00000
    366       0.6712      2.00000
    367       0.6902      2.00000
    368       0.7059      2.00000
    369       0.7121      2.00000
    370       0.7404      2.00000
    371       0.8229      2.00000
    372       0.8968      2.00000
    373       0.9174      2.00000
    374       0.9533      2.00000
    375       0.9810      2.00000
    376       0.9852      2.00000
    377       1.0444      2.00000
    378       1.0656      2.00000
    379       1.0671      2.00000
    380       1.0872      2.00000
    381       1.1112      2.00000
    382       1.1211      2.00000
    383       1.1333      2.00000
    384       1.1681      2.00000
    385       1.1952      2.00000
    386       1.2109      2.00000
    387       1.2174      2.00000
    388       1.2363      2.00000
    389       1.2473      2.00000
    390       1.2622      2.00000
    391       1.2702      2.00000
    392       1.2813      2.00000
    393       1.2951      2.00000
    394       1.3165      2.00000
    395       1.3203      2.00000
    396       1.3271      2.00000
    397       1.3477      2.00000
    398       1.3681      2.00000
    399       1.3921      2.00000
    400       1.4021      2.00000
    401       1.4071      2.00000
    402       1.4229      2.00000
    403       1.4408      2.00000
    404       1.4517      2.00000
    405       1.4593      2.00000
    406       1.4595      2.00000
    407       1.4841      2.00000
    408       1.4985      2.00000
    409       1.5068      2.00000
    410       1.5146      2.00000
    411       1.5557      2.00000
    412       1.5595      2.00000
    413       1.5818      2.00000
    414       1.5849      2.00000
    415       1.5999      2.00000
    416       1.6144      2.00000
    417       1.6239      2.00000
    418       1.6445      2.00000
    419       1.6766      2.00000
    420       1.7071      2.00000
    421       1.7220      2.00000
    422       1.7418      2.00000
    423       1.7466      2.00000
    424       1.7598      2.00000
    425       1.7671      2.00000
    426       1.7978      2.00000
    427       1.8282      2.00000
    428       1.8819      2.00000
    429       1.9217      2.00000
    430       1.9326      2.00000
    431       1.9938      2.00000
    432       2.0284      2.00000
    433       7.6126      0.00000
    434       7.9577      0.00000
    435       8.0494      0.00000
    436       8.1076      0.00000
    437       8.1917      0.00000
    438       8.2181      0.00000
    439       8.2924      0.00000
    440       8.3913      0.00000
    441       8.4104      0.00000
    442       8.4514      0.00000
    443       8.4769      0.00000
    444       8.5129      0.00000
    445       8.5441      0.00000
    446       8.5986      0.00000
    447       8.6069      0.00000
    448       8.6458      0.00000
    449       8.6527      0.00000
    450       8.6724      0.00000
    451       8.7014      0.00000
    452       8.7512      0.00000
    453       8.7705      0.00000
    454       8.8011      0.00000
    455       8.8064      0.00000
    456       8.8203      0.00000
    457       8.8477      0.00000
    458       8.8656      0.00000
    459       8.8875      0.00000
    460       8.9161      0.00000
    461       8.9211      0.00000
    462       8.9686      0.00000
    463       8.9874      0.00000
    464       9.0002      0.00000
    465       9.0178      0.00000
    466       9.0540      0.00000
    467       9.0788      0.00000
    468       9.0879      0.00000
    469       9.1093      0.00000
    470       9.1220      0.00000
    471       9.1494      0.00000
    472       9.1517      0.00000
    473       9.1606      0.00000
    474       9.1722      0.00000
    475       9.2025      0.00000
    476       9.2123      0.00000
    477       9.2423      0.00000
    478       9.2525      0.00000
    479       9.2620      0.00000
    480       9.2794      0.00000
    481       9.2889      0.00000
    482       9.2910      0.00000
    483       9.3060      0.00000
    484       9.3276      0.00000
    485       9.3450      0.00000
    486       9.3587      0.00000
    487       9.3632      0.00000
    488       9.3814      0.00000
    489       9.3913      0.00000
    490       9.4086      0.00000
    491       9.4301      0.00000
    492       9.4382      0.00000
    493       9.4472      0.00000
    494       9.4655      0.00000
    495       9.4978      0.00000
    496       9.5020      0.00000
    497       9.5196      0.00000
    498       9.5379      0.00000
    499       9.5426      0.00000
    500       9.5665      0.00000
    501       9.5759      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5969      0.00000
    505       9.6166      0.00000
    506       9.6316      0.00000
    507       9.6474      0.00000
    508       9.6594      0.00000
    509       9.6703      0.00000
    510       9.6768      0.00000
    511       9.6914      0.00000
    512       9.7031      0.00000
    513       9.7108      0.00000
    514       9.7361      0.00000
    515       9.7504      0.00000
    516       9.7601      0.00000
    517       9.7923      0.00000
    518       9.8093      0.00000
    519       9.8195      0.00000
    520       9.8319      0.00000
    521       9.8508      0.00000
    522       9.8687      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2194      2.00000
      3     -36.1963      2.00000
      4     -36.1616      2.00000
      5     -36.1465      2.00000
      6     -36.0857      2.00000
      7     -36.0607      2.00000
      8     -36.0275      2.00000
      9     -35.9757      2.00000
     10     -35.9558      2.00000
     11     -35.9190      2.00000
     12     -35.8777      2.00000
     13     -35.8536      2.00000
     14     -35.8433      2.00000
     15     -35.8219      2.00000
     16     -35.8133      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6601      2.00000
     21     -35.6491      2.00000
     22     -35.5901      2.00000
     23     -35.5780      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5010      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6531      2.00000
     32     -18.5399      2.00000
     33     -18.5317      2.00000
     34     -18.4251      2.00000
     35     -18.3790      2.00000
     36     -18.3195      2.00000
     37     -18.2568      2.00000
     38     -18.2508      2.00000
     39     -18.1977      2.00000
     40     -18.1671      2.00000
     41     -18.0977      2.00000
     42     -18.0841      2.00000
     43     -18.0659      2.00000
     44     -18.0555      2.00000
     45     -18.0288      2.00000
     46     -18.0032      2.00000
     47     -17.9762      2.00000
     48     -17.9274      2.00000
     49     -17.8653      2.00000
     50     -17.6054      2.00000
     51     -17.5747      2.00000
     52     -17.5173      2.00000
     53     -17.4987      2.00000
     54     -17.4443      2.00000
     55     -17.4235      2.00000
     56     -17.4133      2.00000
     57     -17.4076      2.00000
     58     -17.3615      2.00000
     59     -17.3564      2.00000
     60     -17.3272      2.00000
     61     -17.3173      2.00000
     62     -17.2945      2.00000
     63     -17.2638      2.00000
     64     -17.2529      2.00000
     65     -17.2366      2.00000
     66     -17.2210      2.00000
     67     -17.2131      2.00000
     68     -17.2063      2.00000
     69     -17.1982      2.00000
     70     -17.1629      2.00000
     71     -17.1512      2.00000
     72     -17.1424      2.00000
     73     -17.1354      2.00000
     74     -17.1216      2.00000
     75     -17.1192      2.00000
     76     -17.1097      2.00000
     77     -17.0956      2.00000
     78     -17.0897      2.00000
     79     -17.0759      2.00000
     80     -17.0672      2.00000
     81     -17.0444      2.00000
     82     -17.0390      2.00000
     83     -17.0311      2.00000
     84     -17.0186      2.00000
     85     -17.0053      2.00000
     86     -17.0001      2.00000
     87     -16.9914      2.00000
     88     -16.9802      2.00000
     89     -16.9679      2.00000
     90     -16.9640      2.00000
     91     -16.9482      2.00000
     92     -16.9462      2.00000
     93     -16.9336      2.00000
     94     -16.9255      2.00000
     95     -16.9132      2.00000
     96     -16.8956      2.00000
     97     -16.8913      2.00000
     98     -16.8849      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8435      2.00000
    102     -16.8417      2.00000
    103     -16.8365      2.00000
    104     -16.8268      2.00000
    105     -16.8162      2.00000
    106     -16.8108      2.00000
    107     -16.7970      2.00000
    108     -16.7730      2.00000
    109     -16.7665      2.00000
    110     -16.7534      2.00000
    111     -16.7486      2.00000
    112     -16.7429      2.00000
    113     -16.7328      2.00000
    114     -16.7210      2.00000
    115     -16.7148      2.00000
    116     -16.7096      2.00000
    117     -16.7036      2.00000
    118     -16.6937      2.00000
    119     -16.6765      2.00000
    120     -16.6524      2.00000
    121     -16.6391      2.00000
    122     -16.6276      2.00000
    123     -16.6161      2.00000
    124     -16.6052      2.00000
    125     -16.5958      2.00000
    126     -16.5917      2.00000
    127     -16.5851      2.00000
    128     -16.5680      2.00000
    129     -16.5552      2.00000
    130     -16.5529      2.00000
    131     -16.5366      2.00000
    132     -16.5139      2.00000
    133     -16.4931      2.00000
    134     -16.4706      2.00000
    135     -16.4431      2.00000
    136     -16.4104      2.00000
    137     -16.3995      2.00000
    138     -16.3850      2.00000
    139     -16.3557      2.00000
    140     -15.7271      2.00000
    141     -15.6799      2.00000
    142     -15.6663      2.00000
    143     -15.6111      2.00000
    144     -15.5543      2.00000
    145     -15.5067      2.00000
    146     -15.4917      2.00000
    147     -15.4883      2.00000
    148     -15.4483      2.00000
    149     -15.4326      2.00000
    150     -15.4269      2.00000
    151     -15.3862      2.00000
    152     -15.3612      2.00000
    153     -15.3585      2.00000
    154     -15.3439      2.00000
    155     -15.3345      2.00000
    156     -15.3141      2.00000
    157     -15.2843      2.00000
    158     -15.2774      2.00000
    159     -15.2624      2.00000
    160     -15.2290      2.00000
    161     -15.2145      2.00000
    162     -15.2124      2.00000
    163     -15.1938      2.00000
    164     -15.1874      2.00000
    165     -15.1841      2.00000
    166     -15.1613      2.00000
    167     -15.1534      2.00000
    168     -15.1436      2.00000
    169     -15.1228      2.00000
    170     -15.1162      2.00000
    171     -15.1068      2.00000
    172     -15.0848      2.00000
    173     -15.0665      2.00000
    174     -15.0633      2.00000
    175     -15.0572      2.00000
    176     -15.0557      2.00000
    177     -15.0167      2.00000
    178     -15.0151      2.00000
    179     -15.0071      2.00000
    180     -14.9769      2.00000
    181     -14.9667      2.00000
    182     -14.9535      2.00000
    183     -14.9435      2.00000
    184     -14.9219      2.00000
    185     -14.9033      2.00000
    186     -14.9022      2.00000
    187     -14.8801      2.00000
    188     -14.8612      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8033      2.00000
    192     -14.7820      2.00000
    193     -14.7726      2.00000
    194     -14.7456      2.00000
    195     -14.6423      2.00000
    196     -14.6320      2.00000
    197     -14.5259      2.00000
    198     -14.4751      2.00000
    199      -6.1974      2.00000
    200      -5.3659      2.00000
    201      -5.2763      2.00000
    202      -5.2111      2.00000
    203      -5.1309      2.00000
    204      -5.0458      2.00000
    205      -5.0198      2.00000
    206      -4.9976      2.00000
    207      -4.9457      2.00000
    208      -4.9198      2.00000
    209      -4.9100      2.00000
    210      -4.8183      2.00000
    211      -4.8025      2.00000
    212      -4.7802      2.00000
    213      -4.7088      2.00000
    214      -4.6877      2.00000
    215      -4.6690      2.00000
    216      -4.6177      2.00000
    217      -4.5489      2.00000
    218      -3.5583      2.00000
    219      -3.4034      2.00000
    220      -3.2913      2.00000
    221      -3.2580      2.00000
    222      -3.1879      2.00000
    223      -3.1513      2.00000
    224      -3.1348      2.00000
    225      -3.1118      2.00000
    226      -3.0728      2.00000
    227      -3.0371      2.00000
    228      -3.0105      2.00000
    229      -2.9776      2.00000
    230      -2.9681      2.00000
    231      -2.9650      2.00000
    232      -2.9556      2.00000
    233      -2.9176      2.00000
    234      -2.8855      2.00000
    235      -2.8781      2.00000
    236      -2.8317      2.00000
    237      -2.8072      2.00000
    238      -2.7940      2.00000
    239      -2.7684      2.00000
    240      -2.7580      2.00000
    241      -2.7411      2.00000
    242      -2.7228      2.00000
    243      -2.7151      2.00000
    244      -2.7053      2.00000
    245      -2.6885      2.00000
    246      -2.6833      2.00000
    247      -2.6613      2.00000
    248      -2.6401      2.00000
    249      -2.6282      2.00000
    250      -2.5988      2.00000
    251      -2.5826      2.00000
    252      -2.5517      2.00000
    253      -2.5377      2.00000
    254      -2.5306      2.00000
    255      -2.5069      2.00000
    256      -2.4966      2.00000
    257      -2.4857      2.00000
    258      -2.4521      2.00000
    259      -2.4193      2.00000
    260      -2.4020      2.00000
    261      -2.3879      2.00000
    262      -2.3696      2.00000
    263      -2.3666      2.00000
    264      -2.3336      2.00000
    265      -2.2950      2.00000
    266      -2.2839      2.00000
    267      -2.2784      2.00000
    268      -2.2359      2.00000
    269      -2.2262      2.00000
    270      -2.2169      2.00000
    271      -2.1742      2.00000
    272      -2.1461      2.00000
    273      -2.1236      2.00000
    274      -2.1013      2.00000
    275      -2.0665      2.00000
    276      -1.9477      2.00000
    277      -1.6342      2.00000
    278      -1.2416      2.00000
    279      -1.1897      2.00000
    280      -1.1070      2.00000
    281      -1.0831      2.00000
    282      -1.0218      2.00000
    283      -0.9638      2.00000
    284      -0.9456      2.00000
    285      -0.9240      2.00000
    286      -0.8665      2.00000
    287      -0.8473      2.00000
    288      -0.8158      2.00000
    289      -0.8099      2.00000
    290      -0.7870      2.00000
    291      -0.7651      2.00000
    292      -0.7356      2.00000
    293      -0.7220      2.00000
    294      -0.7088      2.00000
    295      -0.6932      2.00000
    296      -0.6815      2.00000
    297      -0.6449      2.00000
    298      -0.6203      2.00000
    299      -0.6183      2.00000
    300      -0.6043      2.00000
    301      -0.5764      2.00000
    302      -0.5666      2.00000
    303      -0.5556      2.00000
    304      -0.5293      2.00000
    305      -0.5251      2.00000
    306      -0.4883      2.00000
    307      -0.4697      2.00000
    308      -0.4649      2.00000
    309      -0.4573      2.00000
    310      -0.4301      2.00000
    311      -0.4102      2.00000
    312      -0.4022      2.00000
    313      -0.3675      2.00000
    314      -0.3633      2.00000
    315      -0.3505      2.00000
    316      -0.3335      2.00000
    317      -0.3225      2.00000
    318      -0.3143      2.00000
    319      -0.2975      2.00000
    320      -0.2786      2.00000
    321      -0.2755      2.00000
    322      -0.2440      2.00000
    323      -0.2409      2.00000
    324      -0.2381      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1555      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1313      2.00000
    332      -0.1167      2.00000
    333      -0.0730      2.00000
    334      -0.0594      2.00000
    335      -0.0357      2.00000
    336      -0.0209      2.00000
    337      -0.0040      2.00000
    338       0.0008      2.00000
    339       0.0270      2.00000
    340       0.0416      2.00000
    341       0.0612      2.00000
    342       0.0757      2.00000
    343       0.0879      2.00000
    344       0.1275      2.00000
    345       0.1576      2.00000
    346       0.1752      2.00000
    347       0.1777      2.00000
    348       0.2063      2.00000
    349       0.2231      2.00000
    350       0.2383      2.00000
    351       0.2541      2.00000
    352       0.2725      2.00000
    353       0.3021      2.00000
    354       0.3207      2.00000
    355       0.3304      2.00000
    356       0.3659      2.00000
    357       0.3918      2.00000
    358       0.4159      2.00000
    359       0.4392      2.00000
    360       0.4622      2.00000
    361       0.4832      2.00000
    362       0.5078      2.00000
    363       0.5321      2.00000
    364       0.5670      2.00000
    365       0.6240      2.00000
    366       0.6748      2.00000
    367       0.6853      2.00000
    368       0.7059      2.00000
    369       0.7085      2.00000
    370       0.7699      2.00000
    371       0.8247      2.00000
    372       0.8757      2.00000
    373       0.9251      2.00000
    374       0.9634      2.00000
    375       0.9907      2.00000
    376       1.0116      2.00000
    377       1.0422      2.00000
    378       1.0581      2.00000
    379       1.0785      2.00000
    380       1.0863      2.00000
    381       1.1158      2.00000
    382       1.1199      2.00000
    383       1.1370      2.00000
    384       1.1627      2.00000
    385       1.1866      2.00000
    386       1.1974      2.00000
    387       1.2151      2.00000
    388       1.2345      2.00000
    389       1.2567      2.00000
    390       1.2626      2.00000
    391       1.2739      2.00000
    392       1.2849      2.00000
    393       1.2916      2.00000
    394       1.3149      2.00000
    395       1.3275      2.00000
    396       1.3383      2.00000
    397       1.3573      2.00000
    398       1.3728      2.00000
    399       1.3970      2.00000
    400       1.4000      2.00000
    401       1.4083      2.00000
    402       1.4195      2.00000
    403       1.4310      2.00000
    404       1.4426      2.00000
    405       1.4626      2.00000
    406       1.4731      2.00000
    407       1.4775      2.00000
    408       1.4862      2.00000
    409       1.4955      2.00000
    410       1.5034      2.00000
    411       1.5443      2.00000
    412       1.5549      2.00000
    413       1.5726      2.00000
    414       1.5841      2.00000
    415       1.5982      2.00000
    416       1.6162      2.00000
    417       1.6271      2.00000
    418       1.6692      2.00000
    419       1.6777      2.00000
    420       1.7122      2.00000
    421       1.7273      2.00000
    422       1.7319      2.00000
    423       1.7438      2.00000
    424       1.7572      2.00000
    425       1.7730      2.00000
    426       1.7990      2.00000
    427       1.8282      2.00000
    428       1.8835      2.00000
    429       1.9162      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0289      2.00000
    433       7.6368      0.00000
    434       7.9541      0.00000
    435       8.0702      0.00000
    436       8.1180      0.00000
    437       8.1588      0.00000
    438       8.1948      0.00000
    439       8.3077      0.00000
    440       8.3934      0.00000
    441       8.4019      0.00000
    442       8.4379      0.00000
    443       8.4671      0.00000
    444       8.4891      0.00000
    445       8.5237      0.00000
    446       8.5718      0.00000
    447       8.6101      0.00000
    448       8.6156      0.00000
    449       8.6476      0.00000
    450       8.7064      0.00000
    451       8.7376      0.00000
    452       8.7721      0.00000
    453       8.7879      0.00000
    454       8.7997      0.00000
    455       8.8146      0.00000
    456       8.8309      0.00000
    457       8.8542      0.00000
    458       8.9016      0.00000
    459       8.9159      0.00000
    460       8.9179      0.00000
    461       8.9469      0.00000
    462       8.9540      0.00000
    463       8.9757      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0448      0.00000
    467       9.0700      0.00000
    468       9.0790      0.00000
    469       9.1034      0.00000
    470       9.1171      0.00000
    471       9.1251      0.00000
    472       9.1401      0.00000
    473       9.1609      0.00000
    474       9.1809      0.00000
    475       9.1943      0.00000
    476       9.2047      0.00000
    477       9.2404      0.00000
    478       9.2433      0.00000
    479       9.2561      0.00000
    480       9.2826      0.00000
    481       9.2858      0.00000
    482       9.2975      0.00000
    483       9.3152      0.00000
    484       9.3301      0.00000
    485       9.3393      0.00000
    486       9.3461      0.00000
    487       9.3597      0.00000
    488       9.3764      0.00000
    489       9.3840      0.00000
    490       9.4063      0.00000
    491       9.4267      0.00000
    492       9.4514      0.00000
    493       9.4593      0.00000
    494       9.4683      0.00000
    495       9.4844      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5272      0.00000
    499       9.5440      0.00000
    500       9.5507      0.00000
    501       9.5716      0.00000
    502       9.5808      0.00000
    503       9.5861      0.00000
    504       9.5959      0.00000
    505       9.6138      0.00000
    506       9.6228      0.00000
    507       9.6410      0.00000
    508       9.6530      0.00000
    509       9.6543      0.00000
    510       9.6727      0.00000
    511       9.6842      0.00000
    512       9.6931      0.00000
    513       9.7136      0.00000
    514       9.7334      0.00000
    515       9.7557      0.00000
    516       9.7745      0.00000
    517       9.7910      0.00000
    518       9.7952      0.00000
    519       9.8020      0.00000
    520       9.8377      0.00000
    521       9.8528      0.00000
    522       9.8561      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2194      2.00000
      3     -36.1963      2.00000
      4     -36.1616      2.00000
      5     -36.1465      2.00000
      6     -36.0857      2.00000
      7     -36.0607      2.00000
      8     -36.0275      2.00000
      9     -35.9757      2.00000
     10     -35.9558      2.00000
     11     -35.9190      2.00000
     12     -35.8777      2.00000
     13     -35.8536      2.00000
     14     -35.8433      2.00000
     15     -35.8219      2.00000
     16     -35.8133      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6601      2.00000
     21     -35.6491      2.00000
     22     -35.5901      2.00000
     23     -35.5780      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5010      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6410      2.00000
     32     -18.5457      2.00000
     33     -18.5273      2.00000
     34     -18.4407      2.00000
     35     -18.3484      2.00000
     36     -18.3206      2.00000
     37     -18.2691      2.00000
     38     -18.2400      2.00000
     39     -18.2016      2.00000
     40     -18.1691      2.00000
     41     -18.1179      2.00000
     42     -18.0844      2.00000
     43     -18.0822      2.00000
     44     -18.0604      2.00000
     45     -18.0296      2.00000
     46     -18.0010      2.00000
     47     -17.9808      2.00000
     48     -17.9271      2.00000
     49     -17.8631      2.00000
     50     -17.6227      2.00000
     51     -17.5414      2.00000
     52     -17.5057      2.00000
     53     -17.4935      2.00000
     54     -17.4836      2.00000
     55     -17.4512      2.00000
     56     -17.3911      2.00000
     57     -17.3711      2.00000
     58     -17.3447      2.00000
     59     -17.3326      2.00000
     60     -17.3219      2.00000
     61     -17.3030      2.00000
     62     -17.2927      2.00000
     63     -17.2788      2.00000
     64     -17.2689      2.00000
     65     -17.2444      2.00000
     66     -17.2348      2.00000
     67     -17.2125      2.00000
     68     -17.2077      2.00000
     69     -17.1935      2.00000
     70     -17.1713      2.00000
     71     -17.1637      2.00000
     72     -17.1433      2.00000
     73     -17.1339      2.00000
     74     -17.1256      2.00000
     75     -17.1118      2.00000
     76     -17.1108      2.00000
     77     -17.0970      2.00000
     78     -17.0767      2.00000
     79     -17.0736      2.00000
     80     -17.0603      2.00000
     81     -17.0523      2.00000
     82     -17.0391      2.00000
     83     -17.0361      2.00000
     84     -17.0183      2.00000
     85     -17.0099      2.00000
     86     -16.9921      2.00000
     87     -16.9851      2.00000
     88     -16.9769      2.00000
     89     -16.9683      2.00000
     90     -16.9622      2.00000
     91     -16.9587      2.00000
     92     -16.9447      2.00000
     93     -16.9400      2.00000
     94     -16.9234      2.00000
     95     -16.9087      2.00000
     96     -16.8998      2.00000
     97     -16.8877      2.00000
     98     -16.8834      2.00000
     99     -16.8716      2.00000
    100     -16.8622      2.00000
    101     -16.8502      2.00000
    102     -16.8436      2.00000
    103     -16.8320      2.00000
    104     -16.8258      2.00000
    105     -16.8203      2.00000
    106     -16.8142      2.00000
    107     -16.7875      2.00000
    108     -16.7742      2.00000
    109     -16.7650      2.00000
    110     -16.7569      2.00000
    111     -16.7455      2.00000
    112     -16.7430      2.00000
    113     -16.7299      2.00000
    114     -16.7218      2.00000
    115     -16.7164      2.00000
    116     -16.7137      2.00000
    117     -16.7084      2.00000
    118     -16.6889      2.00000
    119     -16.6699      2.00000
    120     -16.6413      2.00000
    121     -16.6394      2.00000
    122     -16.6309      2.00000
    123     -16.6173      2.00000
    124     -16.6078      2.00000
    125     -16.5990      2.00000
    126     -16.5876      2.00000
    127     -16.5860      2.00000
    128     -16.5752      2.00000
    129     -16.5531      2.00000
    130     -16.5489      2.00000
    131     -16.5401      2.00000
    132     -16.5171      2.00000
    133     -16.4872      2.00000
    134     -16.4689      2.00000
    135     -16.4486      2.00000
    136     -16.4127      2.00000
    137     -16.3991      2.00000
    138     -16.3809      2.00000
    139     -16.3575      2.00000
    140     -15.7557      2.00000
    141     -15.6774      2.00000
    142     -15.6425      2.00000
    143     -15.6026      2.00000
    144     -15.5568      2.00000
    145     -15.5094      2.00000
    146     -15.4935      2.00000
    147     -15.4845      2.00000
    148     -15.4558      2.00000
    149     -15.4385      2.00000
    150     -15.4043      2.00000
    151     -15.3782      2.00000
    152     -15.3601      2.00000
    153     -15.3470      2.00000
    154     -15.3426      2.00000
    155     -15.3361      2.00000
    156     -15.3156      2.00000
    157     -15.2886      2.00000
    158     -15.2701      2.00000
    159     -15.2600      2.00000
    160     -15.2422      2.00000
    161     -15.2265      2.00000
    162     -15.2132      2.00000
    163     -15.1931      2.00000
    164     -15.1913      2.00000
    165     -15.1862      2.00000
    166     -15.1586      2.00000
    167     -15.1480      2.00000
    168     -15.1451      2.00000
    169     -15.1340      2.00000
    170     -15.1232      2.00000
    171     -15.0966      2.00000
    172     -15.0852      2.00000
    173     -15.0726      2.00000
    174     -15.0615      2.00000
    175     -15.0556      2.00000
    176     -15.0537      2.00000
    177     -15.0209      2.00000
    178     -15.0159      2.00000
    179     -15.0109      2.00000
    180     -14.9770      2.00000
    181     -14.9713      2.00000
    182     -14.9521      2.00000
    183     -14.9375      2.00000
    184     -14.9273      2.00000
    185     -14.9004      2.00000
    186     -14.8969      2.00000
    187     -14.8843      2.00000
    188     -14.8647      2.00000
    189     -14.8425      2.00000
    190     -14.8396      2.00000
    191     -14.8055      2.00000
    192     -14.7804      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6415      2.00000
    196     -14.6316      2.00000
    197     -14.5256      2.00000
    198     -14.4751      2.00000
    199      -6.1907      2.00000
    200      -5.3944      2.00000
    201      -5.2714      2.00000
    202      -5.1772      2.00000
    203      -5.1442      2.00000
    204      -5.0433      2.00000
    205      -5.0152      2.00000
    206      -5.0050      2.00000
    207      -4.9492      2.00000
    208      -4.9202      2.00000
    209      -4.9067      2.00000
    210      -4.8214      2.00000
    211      -4.7952      2.00000
    212      -4.7905      2.00000
    213      -4.7083      2.00000
    214      -4.6907      2.00000
    215      -4.6644      2.00000
    216      -4.6154      2.00000
    217      -4.5483      2.00000
    218      -3.5258      2.00000
    219      -3.3807      2.00000
    220      -3.2992      2.00000
    221      -3.2587      2.00000
    222      -3.1805      2.00000
    223      -3.1502      2.00000
    224      -3.1133      2.00000
    225      -3.0919      2.00000
    226      -3.0666      2.00000
    227      -3.0371      2.00000
    228      -3.0144      2.00000
    229      -2.9998      2.00000
    230      -2.9819      2.00000
    231      -2.9782      2.00000
    232      -2.9498      2.00000
    233      -2.9268      2.00000
    234      -2.8770      2.00000
    235      -2.8602      2.00000
    236      -2.8169      2.00000
    237      -2.8072      2.00000
    238      -2.7728      2.00000
    239      -2.7603      2.00000
    240      -2.7549      2.00000
    241      -2.7412      2.00000
    242      -2.7310      2.00000
    243      -2.7223      2.00000
    244      -2.6947      2.00000
    245      -2.6849      2.00000
    246      -2.6784      2.00000
    247      -2.6509      2.00000
    248      -2.6404      2.00000
    249      -2.6233      2.00000
    250      -2.5934      2.00000
    251      -2.5894      2.00000
    252      -2.5812      2.00000
    253      -2.5504      2.00000
    254      -2.5303      2.00000
    255      -2.5272      2.00000
    256      -2.5123      2.00000
    257      -2.4878      2.00000
    258      -2.4497      2.00000
    259      -2.4295      2.00000
    260      -2.4239      2.00000
    261      -2.4054      2.00000
    262      -2.3840      2.00000
    263      -2.3646      2.00000
    264      -2.3377      2.00000
    265      -2.3267      2.00000
    266      -2.2865      2.00000
    267      -2.2743      2.00000
    268      -2.2449      2.00000
    269      -2.2211      2.00000
    270      -2.2171      2.00000
    271      -2.1789      2.00000
    272      -2.1462      2.00000
    273      -2.1269      2.00000
    274      -2.0971      2.00000
    275      -2.0623      2.00000
    276      -1.9492      2.00000
    277      -1.6338      2.00000
    278      -1.3570      2.00000
    279      -1.2037      2.00000
    280      -1.0935      2.00000
    281      -1.0454      2.00000
    282      -1.0122      2.00000
    283      -0.9834      2.00000
    284      -0.9372      2.00000
    285      -0.9140      2.00000
    286      -0.8555      2.00000
    287      -0.8299      2.00000
    288      -0.8194      2.00000
    289      -0.7928      2.00000
    290      -0.7734      2.00000
    291      -0.7538      2.00000
    292      -0.7381      2.00000
    293      -0.7262      2.00000
    294      -0.7019      2.00000
    295      -0.6835      2.00000
    296      -0.6711      2.00000
    297      -0.6468      2.00000
    298      -0.6414      2.00000
    299      -0.6209      2.00000
    300      -0.6025      2.00000
    301      -0.6001      2.00000
    302      -0.5812      2.00000
    303      -0.5546      2.00000
    304      -0.5356      2.00000
    305      -0.5071      2.00000
    306      -0.4941      2.00000
    307      -0.4708      2.00000
    308      -0.4576      2.00000
    309      -0.4449      2.00000
    310      -0.4396      2.00000
    311      -0.4037      2.00000
    312      -0.3903      2.00000
    313      -0.3648      2.00000
    314      -0.3505      2.00000
    315      -0.3463      2.00000
    316      -0.3297      2.00000
    317      -0.3185      2.00000
    318      -0.3131      2.00000
    319      -0.2993      2.00000
    320      -0.2843      2.00000
    321      -0.2641      2.00000
    322      -0.2470      2.00000
    323      -0.2339      2.00000
    324      -0.2224      2.00000
    325      -0.2185      2.00000
    326      -0.1948      2.00000
    327      -0.1781      2.00000
    328      -0.1617      2.00000
    329      -0.1391      2.00000
    330      -0.1341      2.00000
    331      -0.1203      2.00000
    332      -0.1020      2.00000
    333      -0.0873      2.00000
    334      -0.0691      2.00000
    335      -0.0394      2.00000
    336      -0.0209      2.00000
    337      -0.0119      2.00000
    338       0.0023      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0614      2.00000
    342       0.0910      2.00000
    343       0.0983      2.00000
    344       0.1218      2.00000
    345       0.1473      2.00000
    346       0.1806      2.00000
    347       0.1906      2.00000
    348       0.2020      2.00000
    349       0.2158      2.00000
    350       0.2387      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2983      2.00000
    354       0.3242      2.00000
    355       0.3303      2.00000
    356       0.3711      2.00000
    357       0.3905      2.00000
    358       0.4186      2.00000
    359       0.4361      2.00000
    360       0.4656      2.00000
    361       0.4831      2.00000
    362       0.5101      2.00000
    363       0.5316      2.00000
    364       0.5650      2.00000
    365       0.6227      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7034      2.00000
    369       0.7167      2.00000
    370       0.7943      2.00000
    371       0.8494      2.00000
    372       0.8879      2.00000
    373       0.9208      2.00000
    374       0.9333      2.00000
    375       0.9693      2.00000
    376       1.0033      2.00000
    377       1.0514      2.00000
    378       1.0744      2.00000
    379       1.0891      2.00000
    380       1.0936      2.00000
    381       1.0961      2.00000
    382       1.1127      2.00000
    383       1.1205      2.00000
    384       1.1456      2.00000
    385       1.1892      2.00000
    386       1.1945      2.00000
    387       1.2173      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2674      2.00000
    391       1.2738      2.00000
    392       1.2879      2.00000
    393       1.3062      2.00000
    394       1.3216      2.00000
    395       1.3268      2.00000
    396       1.3290      2.00000
    397       1.3447      2.00000
    398       1.3627      2.00000
    399       1.3862      2.00000
    400       1.3970      2.00000
    401       1.4059      2.00000
    402       1.4094      2.00000
    403       1.4354      2.00000
    404       1.4424      2.00000
    405       1.4669      2.00000
    406       1.4745      2.00000
    407       1.4825      2.00000
    408       1.4867      2.00000
    409       1.5075      2.00000
    410       1.5150      2.00000
    411       1.5568      2.00000
    412       1.5641      2.00000
    413       1.5746      2.00000
    414       1.5860      2.00000
    415       1.5960      2.00000
    416       1.6185      2.00000
    417       1.6284      2.00000
    418       1.6467      2.00000
    419       1.6787      2.00000
    420       1.7083      2.00000
    421       1.7164      2.00000
    422       1.7301      2.00000
    423       1.7478      2.00000
    424       1.7623      2.00000
    425       1.7726      2.00000
    426       1.7974      2.00000
    427       1.8236      2.00000
    428       1.8878      2.00000
    429       1.9195      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0259      2.00000
    433       7.5770      0.00000
    434       7.9532      0.00000
    435       8.0346      0.00000
    436       8.1133      0.00000
    437       8.1485      0.00000
    438       8.1736      0.00000
    439       8.3372      0.00000
    440       8.3588      0.00000
    441       8.4076      0.00000
    442       8.4265      0.00000
    443       8.4934      0.00000
    444       8.5109      0.00000
    445       8.5327      0.00000
    446       8.5775      0.00000
    447       8.6365      0.00000
    448       8.6485      0.00000
    449       8.6632      0.00000
    450       8.6736      0.00000
    451       8.7391      0.00000
    452       8.7508      0.00000
    453       8.7650      0.00000
    454       8.8003      0.00000
    455       8.8237      0.00000
    456       8.8276      0.00000
    457       8.8499      0.00000
    458       8.8730      0.00000
    459       8.9167      0.00000
    460       8.9253      0.00000
    461       8.9521      0.00000
    462       8.9766      0.00000
    463       8.9855      0.00000
    464       9.0052      0.00000
    465       9.0239      0.00000
    466       9.0448      0.00000
    467       9.0622      0.00000
    468       9.0956      0.00000
    469       9.0979      0.00000
    470       9.1230      0.00000
    471       9.1419      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1854      0.00000
    475       9.1960      0.00000
    476       9.2187      0.00000
    477       9.2303      0.00000
    478       9.2429      0.00000
    479       9.2652      0.00000
    480       9.2810      0.00000
    481       9.2898      0.00000
    482       9.2963      0.00000
    483       9.3062      0.00000
    484       9.3217      0.00000
    485       9.3316      0.00000
    486       9.3559      0.00000
    487       9.3707      0.00000
    488       9.3766      0.00000
    489       9.4019      0.00000
    490       9.4247      0.00000
    491       9.4268      0.00000
    492       9.4348      0.00000
    493       9.4500      0.00000
    494       9.4668      0.00000
    495       9.4842      0.00000
    496       9.5019      0.00000
    497       9.5239      0.00000
    498       9.5341      0.00000
    499       9.5489      0.00000
    500       9.5636      0.00000
    501       9.5666      0.00000
    502       9.5732      0.00000
    503       9.5877      0.00000
    504       9.6088      0.00000
    505       9.6140      0.00000
    506       9.6345      0.00000
    507       9.6579      0.00000
    508       9.6649      0.00000
    509       9.6725      0.00000
    510       9.6813      0.00000
    511       9.7007      0.00000
    512       9.7210      0.00000
    513       9.7307      0.00000
    514       9.7427      0.00000
    515       9.7454      0.00000
    516       9.7630      0.00000
    517       9.7756      0.00000
    518       9.8016      0.00000
    519       9.8161      0.00000
    520       9.8363      0.00000
    521       9.8496      0.00000
    522       9.8506      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.22419-16737.74249-15832.48371    29.93826    22.60469     6.46741
  Hartree  5547.95913  5651.02342  6121.53382    10.70637    18.73639     6.77340
  E(xc)   -4053.92685 -4053.10537 -4048.89744     0.22275     0.13367     0.03125
  Local   -1860.62566 -2161.00288 -3502.95367   -29.53382   -43.88171   -14.14239
  n-local -2182.68867 -2181.16797 -2199.56512     1.04236     0.18000     0.31247
  augment  1164.26923  1162.44368  1166.38609    -0.88828     0.21710     0.02685
  Kinetic 15136.77309 15104.00393 15082.20064   -15.97324     2.04395     0.22991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.56044   -51.64420   -49.87591    -4.48560     0.03410    -0.30110
  in kB     -47.48594   -50.50147   -48.77230    -4.38635     0.03334    -0.29443
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.417E+01 0.100E+03   -.112E+03 0.529E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.515E-04 0.791E-04 0.455E-04
   0.102E+03 0.294E+01 0.106E+03   -.121E+03 0.429E+01 -.133E+03   0.195E+02 -.723E+01 0.268E+02   -.179E-03 0.413E-04 0.560E-05
   0.105E+03 0.723E+01 0.901E+02   -.122E+03 0.245E+01 -.116E+03   0.170E+02 -.969E+01 0.264E+02   -.383E-04 0.141E-04 0.820E-04
   -.909E+02 0.149E+01 -.961E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.212E-03 0.153E-03 0.188E-03
   -.108E+03 -.704E+01 -.111E+03   0.126E+03 -.165E+01 0.139E+03   -.176E+02 0.869E+01 -.282E+02   0.283E-04 0.452E-04 -.256E-03
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.917E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.296E-05 0.245E-04 0.261E-04
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.673E+00 0.199E+02 0.267E+02   0.879E-04 0.506E-04 0.801E-04
   -.650E+02 0.859E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.335E+01 0.210E+02 0.267E+02   0.152E-03 -.821E-04 0.205E-03
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.196E-01 0.207E+02 0.248E+02   -.278E-04 -.890E-04 0.120E-03
   0.458E+02 -.772E+02 -.891E+02   -.442E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   -.667E-04 0.337E-04 0.184E-03
   0.703E+02 -.910E+02 -.110E+03   -.732E+02 0.112E+03 0.137E+03   0.289E+01 -.207E+02 -.273E+02   -.174E-03 -.672E-04 -.221E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.817E+00 -.198E+02 -.273E+02   0.216E-05 0.111E-03 0.113E-04
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.124E-04 0.856E-04 0.198E-04
   -.440E+02 -.900E+02 0.102E+03   0.614E+02 0.102E+03 -.129E+03   -.175E+02 -.117E+02 0.269E+02   0.202E-03 -.148E-03 0.201E-04
   -.507E+02 -.923E+02 0.973E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.105E+02 0.251E+02   -.566E-04 0.158E-03 -.492E-04
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.828E+01 -.268E+02   0.593E-04 0.147E-03 0.137E-03
   0.567E+02 0.856E+02 -.118E+03   -.727E+02 -.983E+02 0.143E+03   0.160E+02 0.127E+02 -.249E+02   0.182E-03 -.192E-03 -.365E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.962E+01 -.274E+02   0.344E-04 -.559E-04 -.562E-04
   -.928E+02 -.365E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.934E+01 0.272E+02   0.740E-04 0.203E-03 0.134E-03
   -.890E+02 0.638E+01 0.969E+02   0.107E+03 -.163E+02 -.125E+03   -.175E+02 0.996E+01 0.281E+02   -.591E-03 -.337E-03 -.456E-04
   -.917E+02 -.164E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   0.771E-04 0.496E-04 0.318E-04
   0.874E+02 -.112E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.834E-04 0.875E-04 0.201E-04
   0.851E+02 -.389E+01 -.926E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   -.891E-04 0.941E-06 0.362E-04
   0.878E+02 0.648E+00 -.991E+02   -.105E+03 0.993E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   -.159E-04 0.104E-03 0.616E-04
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.530E+00 -.200E+02 0.273E+02   0.832E-04 0.929E-04 -.197E-04
   0.518E+02 -.734E+02 0.929E+02   -.518E+02 0.927E+02 -.121E+03   0.343E-01 -.193E+02 0.284E+02   0.276E-03 -.322E-03 -.963E-04
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.156E+00 -.195E+02 0.267E+02   -.340E-04 0.235E-04 -.305E-04
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   -.228E-04 0.942E-04 0.262E-04
   -.508E+02 0.760E+02 -.841E+02   0.487E+02 -.949E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   0.180E-04 -.144E-03 0.593E-04
   -.454E+02 0.701E+02 -.993E+02   0.448E+02 -.894E+02 0.128E+03   0.654E+00 0.193E+02 -.284E+02   -.141E-03 0.473E-04 0.987E-04
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.381E-04 -.358E-05 -.458E-04
   0.511E+02 0.574E+02 0.914E+02   -.685E+02 -.619E+02 -.120E+03   0.174E+02 0.455E+01 0.288E+02   0.136E-03 0.129E-03 -.173E-03
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.267E+02   0.285E-04 0.290E-04 0.148E-04
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.863E+01 -.271E+02   0.994E-04 0.624E-04 0.832E-04
   -.466E+02 -.611E+02 -.106E+03   0.632E+02 0.686E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.628E-04 0.145E-03 -.429E-04
   -.404E+02 -.734E+02 -.984E+02   0.580E+02 0.812E+02 0.127E+03   -.176E+02 -.783E+01 -.283E+02   0.249E-04 -.115E-03 -.106E-04
   -.654E+02 -.238E+02 0.601E+00   0.912E+02 0.429E+02 -.519E+00   -.258E+02 -.191E+02 -.817E-01   0.374E-04 0.756E-05 -.350E-05
   -.672E+02 -.232E+02 0.264E+01   0.929E+02 0.434E+02 -.223E+01   -.256E+02 -.203E+02 -.411E+00   0.337E-04 0.200E-03 0.175E-03
   -.741E+02 -.195E+02 0.994E+01   0.100E+03 0.377E+02 -.105E+02   -.261E+02 -.182E+02 0.557E+00   0.324E-04 -.739E-04 0.526E-04
   0.668E+02 0.234E+02 0.255E+01   -.927E+02 -.420E+02 -.261E+01   0.260E+02 0.187E+02 0.564E-01   0.471E-04 0.506E-04 0.113E-03
   0.781E+02 0.173E+02 -.257E+01   -.102E+03 -.387E+02 0.224E+01   0.240E+02 0.214E+02 0.328E+00   -.830E-04 0.550E-04 -.214E-03
   0.615E+02 0.239E+02 -.604E+00   -.872E+02 -.431E+02 0.982E+00   0.257E+02 0.192E+02 -.378E+00   -.387E-04 0.792E-05 0.672E-05
   0.521E+02 -.410E+02 -.127E+01   -.816E+02 0.537E+02 0.140E+01   0.295E+02 -.127E+02 -.134E+00   0.775E-04 0.931E-04 0.286E-04
   0.534E+02 -.390E+02 0.254E+01   -.832E+02 0.516E+02 -.285E+01   0.298E+02 -.126E+02 0.308E+00   0.908E-04 0.161E-03 -.288E-04
   0.515E+02 -.415E+02 -.475E-01   -.806E+02 0.551E+02 0.902E+00   0.291E+02 -.137E+02 -.853E+00   0.263E-04 0.124E-03 0.510E-04
   -.512E+02 0.447E+02 0.130E+01   0.803E+02 -.575E+02 -.185E+01   -.291E+02 0.128E+02 0.543E+00   0.127E-03 0.109E-03 0.927E-04
   -.559E+02 0.227E+02 -.790E+01   0.863E+02 -.344E+02 0.785E+01   -.303E+02 0.117E+02 0.569E-01   0.321E-04 0.178E-03 -.132E-03
   -.517E+02 0.438E+02 0.143E+01   0.812E+02 -.564E+02 -.133E+01   -.295E+02 0.127E+02 -.985E-01   0.440E-04 0.216E-04 -.376E-04
   0.107E+02 0.666E+02 0.423E-01   -.696E+01 -.985E+02 0.582E-01   -.378E+01 0.319E+02 -.100E+00   0.462E-04 0.157E-03 0.125E-04
   -.555E+01 0.662E+02 -.524E+01   0.109E+02 -.985E+02 0.620E+01   -.536E+01 0.323E+02 -.961E+00   0.780E-05 -.222E-04 0.381E-05
   0.178E+02 0.700E+02 -.412E+01   -.146E+02 -.102E+03 0.513E+01   -.319E+01 0.317E+02 -.101E+01   -.821E-04 -.323E-05 0.584E-04
   -.935E+01 -.682E+02 -.163E+01   0.571E+01 0.100E+03 0.172E+01   0.364E+01 -.319E+02 -.865E-01   0.109E-03 0.198E-03 0.181E-03
   0.128E+02 -.573E+02 -.328E+01   -.197E+02 0.886E+02 0.293E+01   0.683E+01 -.313E+02 0.358E+00   -.594E-04 -.228E-04 -.143E-03
   -.952E+01 -.669E+02 0.330E+01   0.566E+01 0.988E+02 -.334E+01   0.386E+01 -.319E+02 0.347E-01   -.382E-05 0.917E-04 0.230E-04
   -.858E+02 0.131E+02 0.216E+01   0.114E+03 0.172E+01 -.282E+01   -.285E+02 -.148E+02 0.667E+00   0.373E-04 0.993E-04 0.411E-04
   -.786E+02 0.711E+01 0.190E+02   0.106E+03 0.857E+01 -.222E+02   -.276E+02 -.157E+02 0.320E+01   -.341E-04 0.207E-03 0.328E-04
   -.874E+02 0.127E+02 -.374E+01   0.116E+03 0.216E+01 0.383E+01   -.289E+02 -.148E+02 -.945E-01   -.177E-04 0.144E-04 -.912E-04
   0.841E+02 -.136E+02 0.277E+01   -.113E+03 -.127E+01 -.349E+01   0.285E+02 0.149E+02 0.725E+00   0.996E-04 0.219E-03 0.177E-03
   0.702E+02 0.698E+01 0.793E+00   -.969E+02 -.235E+02 -.107E+01   0.267E+02 0.166E+02 0.282E+00   -.184E-03 0.358E-04 0.346E-03
   0.854E+02 -.127E+02 0.678E+01   -.114E+03 -.215E+01 -.758E+01   0.283E+02 0.149E+02 0.797E+00   0.149E-04 0.388E-04 -.227E-05
   0.320E+02 -.810E+02 0.425E+01   -.590E+02 0.983E+02 -.517E+01   0.270E+02 -.172E+02 0.911E+00   0.428E-04 0.196E-04 0.237E-04
   0.415E+02 -.740E+02 0.893E+01   -.692E+02 0.905E+02 -.114E+02   0.277E+02 -.165E+02 0.245E+01   -.129E-04 0.243E-05 0.111E-03
   0.322E+02 -.847E+02 0.517E+01   -.594E+02 0.102E+03 -.602E+01   0.273E+02 -.177E+02 0.847E+00   -.273E-04 0.427E-04 -.166E-03
   -.351E+02 0.833E+02 0.206E+01   0.623E+02 -.101E+03 -.257E+01   -.272E+02 0.176E+02 0.512E+00   0.787E-04 -.186E-04 0.101E-03
   -.565E+02 0.573E+02 -.192E+02   0.847E+02 -.712E+02 0.210E+02   -.282E+02 0.138E+02 -.182E+01   -.678E-04 -.181E-04 0.281E-03
   -.316E+02 0.806E+02 0.256E+01   0.586E+02 -.979E+02 -.269E+01   -.270E+02 0.173E+02 0.130E+00   0.471E-04 -.111E-05 0.289E-04
   0.557E+02 0.674E+02 0.228E+01   -.571E+02 -.995E+02 -.311E+01   0.142E+01 0.321E+02 0.824E+00   0.293E-04 0.937E-04 0.178E-04
   0.574E+02 0.683E+02 0.103E+02   -.593E+02 -.100E+03 -.116E+02   0.192E+01 0.320E+02 0.128E+01   0.182E-03 -.165E-03 0.966E-04
   0.629E+02 0.685E+02 0.986E+01   -.651E+02 -.101E+03 -.114E+02   0.220E+01 0.321E+02 0.150E+01   -.413E-04 0.823E-04 -.238E-03
   -.547E+02 -.671E+02 0.462E+01   0.562E+02 0.991E+02 -.580E+01   -.147E+01 -.320E+02 0.118E+01   0.152E-03 0.231E-03 0.945E-05
   -.451E+02 -.627E+02 -.314E+02   0.459E+02 0.942E+02 0.379E+02   -.789E+00 -.316E+02 -.643E+01   0.358E-04 -.236E-03 0.836E-04
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.993E+02 -.923E+00   -.136E+01 -.320E+02 -.995E-01   0.476E-05 0.441E-04 0.913E-05
   -.133E+00 0.179E+00 0.302E+02   0.101E+00 -.557E-01 -.631E+02   0.325E-01 -.123E+00 0.329E+02   0.343E-04 0.576E-04 0.158E-03
   -.206E+02 -.438E+02 0.319E+02   0.320E+02 0.699E+02 -.473E+02   -.114E+02 -.261E+02 0.154E+02   -.132E-03 -.376E-03 -.188E-04
   -.115E+00 0.170E+01 0.493E+02   -.358E+00 -.219E+01 -.818E+02   0.472E+00 0.493E+00 0.324E+02   -.407E-04 -.382E-04 0.233E-03
   0.386E-01 -.238E+01 0.226E+02   0.325E+00 0.341E+01 -.556E+02   -.363E+00 -.103E+01 0.330E+02   0.478E-04 -.126E-04 -.769E-04
   0.307E+02 0.687E+02 -.517E+02   -.425E+02 -.974E+02 0.665E+02   0.117E+02 0.287E+02 -.148E+02   -.645E-03 -.106E-02 -.828E-03
   0.940E-02 0.280E+00 0.300E+02   -.268E+00 -.552E+00 -.628E+02   0.258E+00 0.273E+00 0.328E+02   0.133E-04 0.268E-04 -.382E-04
   0.106E+03 0.452E+02 0.252E+01   -.104E+03 -.460E+02 -.253E+01   -.194E+01 0.818E+00 0.167E-01   0.501E-04 0.401E-04 -.302E-04
   0.114E+03 0.614E+02 0.139E+02   -.111E+03 -.607E+02 -.142E+02   -.270E+01 -.686E+00 0.229E+00   0.523E-04 0.113E-03 0.621E-04
   0.115E+03 0.347E+02 0.426E+02   -.113E+03 -.360E+02 -.410E+02   -.191E+01 0.131E+01 -.159E+01   0.172E-04 -.569E-04 0.427E-04
   -.105E+03 -.444E+02 -.298E+01   0.104E+03 0.452E+02 0.262E+01   0.189E+01 -.842E+00 0.366E+00   0.187E-03 0.127E-03 0.238E-03
   -.124E+03 -.601E+02 -.818E+01   0.121E+03 0.593E+02 0.919E+01   0.309E+01 0.791E+00 -.101E+01   -.224E-04 -.674E-04 -.389E-03
   -.107E+03 -.484E+02 0.107E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.442E+00   0.432E-04 0.387E-04 -.334E-04
   -.965E+02 0.704E+02 0.288E+01   0.962E+02 -.683E+02 -.290E+01   0.330E+00 -.211E+01 0.166E-01   0.428E-04 0.156E-03 0.745E-04
   -.101E+03 0.612E+02 0.545E+01   0.995E+02 -.593E+02 -.618E+01   0.102E+01 -.198E+01 0.730E+00   -.178E-03 -.628E-04 0.205E-03
   -.102E+03 0.713E+02 0.266E+02   0.102E+03 -.693E+02 -.257E+02   0.153E-01 -.201E+01 -.954E+00   -.233E-04 -.605E-04 0.306E-04
   0.932E+02 -.756E+02 -.326E+01   -.929E+02 0.735E+02 0.283E+01   -.262E+00 0.215E+01 0.426E+00   0.381E-04 0.143E-03 0.162E-03
   0.109E+03 -.472E+02 -.174E+02   -.107E+03 0.452E+02 0.175E+02   -.220E+01 0.204E+01 -.116E+00   -.108E-03 -.189E-03 -.145E-03
   0.928E+02 -.689E+02 0.114E+02   -.925E+02 0.668E+02 -.110E+02   -.347E+00 0.207E+01 -.423E+00   -.458E-04 0.933E-04 -.359E-04
   -.103E+02 -.118E+03 0.370E+01   0.866E+01 0.116E+03 -.370E+01   0.160E+01 0.132E+01 0.211E-02   0.215E-04 0.140E-03 0.708E-04
   0.193E+02 -.116E+03 -.192E+01   -.196E+02 0.113E+03 0.112E+01   0.360E+00 0.215E+01 0.803E+00   0.154E-03 -.229E-03 0.125E-03
   -.143E+02 -.124E+03 0.289E+02   0.124E+02 0.122E+03 -.281E+02   0.183E+01 0.120E+01 -.747E+00   -.122E-03 -.201E-04 -.413E-05
   0.106E+02 0.118E+03 -.653E+01   -.894E+01 -.116E+03 0.605E+01   -.167E+01 -.137E+01 0.476E+00   -.111E-03 -.911E-05 0.161E-03
   -.543E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.954E+00 -.259E+01 -.484E+00   -.236E-03 -.223E-03 -.102E-03
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.482E+00   0.520E-04 0.786E-05 -.516E-04
   -.756E+01 0.355E+01 -.556E+02   0.767E+01 -.357E+01 0.552E+02   -.104E+00 0.189E-01 0.304E+00   0.109E-03 0.699E-04 0.212E-03
   0.185E+01 0.201E+02 -.460E+02   -.158E+01 -.200E+02 0.464E+02   -.274E+00 -.846E-02 -.436E+00   -.141E-03 0.415E-04 -.978E-05
   0.120E+00 0.307E+01 -.492E+02   -.734E-01 -.301E+01 0.495E+02   -.464E-01 -.640E-01 -.287E+00   0.877E-04 0.930E-04 -.145E-04
   0.116E+02 0.666E+01 0.444E+02   -.114E+02 -.642E+01 -.449E+02   -.147E+00 -.231E+00 0.596E+00   0.140E-04 0.396E-03 0.947E-04
   0.929E+01 -.137E+02 0.523E+02   -.955E+01 0.136E+02 -.516E+02   0.262E+00 0.729E-01 -.717E+00   -.823E-04 0.828E-04 -.369E-03
   0.108E+01 -.503E+00 0.545E+02   -.104E+01 0.481E+00 -.546E+02   -.441E-01 0.230E-01 0.191E-01   -.192E-04 -.762E-05 -.107E-04
   0.352E+01 -.348E+00 -.622E+02   -.344E+01 0.316E+00 0.619E+02   -.862E-01 0.327E-01 0.324E+00   0.155E-03 0.483E-04 0.189E-03
   0.709E+01 -.189E+02 -.557E+02   -.755E+01 0.187E+02 0.554E+02   0.460E+00 0.196E+00 0.263E+00   0.368E-04 0.148E-03 0.729E-04
   0.203E+01 0.424E+01 -.310E+02   -.192E+01 -.411E+01 0.321E+02   -.108E+00 -.130E+00 -.107E+01   0.239E-05 0.517E-04 -.409E-04
   -.599E+01 0.218E+01 0.437E+02   0.592E+01 -.217E+01 -.442E+02   0.695E-01 -.515E-02 0.562E+00   0.378E-04 0.154E-03 0.957E-04
   -.133E+02 -.914E+01 0.254E+02   0.131E+02 0.857E+01 -.265E+02   0.227E+00 0.571E+00 0.113E+01   -.577E-04 0.346E-03 0.260E-03
   0.331E+01 0.343E+01 0.730E+02   -.319E+01 -.336E+01 -.723E+02   -.123E+00 -.709E-01 -.670E+00   0.180E-04 -.469E-04 0.111E-03
   0.103E+02 0.412E+02 0.994E+00   -.113E+02 -.404E+02 -.891E+00   0.997E+00 -.742E+00 -.103E+00   0.421E-04 0.167E-03 0.402E-04
   0.693E+01 0.352E+02 0.668E+01   -.812E+01 -.348E+02 -.655E+01   0.119E+01 -.401E+00 -.129E+00   -.116E-03 0.140E-03 0.235E-04
   0.112E+02 0.426E+02 -.163E+01   -.122E+02 -.417E+02 0.212E+01   0.103E+01 -.957E+00 -.491E+00   -.103E-03 0.614E-04 0.440E-04
   -.848E+01 -.417E+02 0.191E+01   0.953E+01 0.409E+02 -.199E+01   -.105E+01 0.834E+00 0.790E-01   0.119E-03 0.288E-03 0.182E-03
   -.140E+02 -.319E+02 -.241E+01   0.158E+02 0.309E+02 0.236E+01   -.174E+01 0.104E+01 0.483E-01   -.345E-03 -.900E-04 -.443E-04
   -.859E+01 -.416E+02 0.327E+01   0.966E+01 0.409E+02 -.297E+01   -.107E+01 0.764E+00 -.299E+00   0.255E-04 0.399E-04 0.297E-04
   -.412E+02 -.131E+02 0.163E+01   0.411E+02 0.118E+02 -.153E+01   0.151E+00 0.130E+01 -.978E-01   0.695E-04 0.456E-04 0.445E-04
   -.438E+02 -.644E+01 0.629E+01   0.438E+02 0.554E+01 -.645E+01   0.164E-01 0.903E+00 0.158E+00   -.175E-05 -.623E-04 0.202E-03
   -.461E+02 -.176E+02 0.522E+00   0.455E+02 0.161E+02 0.122E+00   0.556E+00 0.148E+01 -.644E+00   -.354E-04 -.602E-04 0.581E-05
   0.425E+02 0.143E+02 0.392E+01   -.421E+02 -.130E+02 -.410E+01   -.344E+00 -.127E+01 0.177E+00   -.157E-04 0.612E-04 0.120E-03
   0.464E+02 0.500E+00 -.716E+01   -.464E+02 0.150E+01 0.693E+01   0.188E-01 -.200E+01 0.236E+00   0.345E-05 -.192E-03 -.119E-03
   0.402E+02 0.121E+02 0.293E+01   -.401E+02 -.108E+02 -.264E+01   -.130E+00 -.128E+01 -.285E+00   0.175E-04 0.574E-04 0.233E-04
   0.316E+02 -.285E+02 0.332E+00   -.305E+02 0.290E+02 -.228E+00   -.113E+01 -.507E+00 -.103E+00   0.859E-04 0.844E-04 0.459E-04
   0.250E+02 -.234E+02 -.321E+00   -.245E+02 0.241E+02 -.540E+00   -.518E+00 -.712E+00 0.860E+00   0.337E-03 0.230E-03 0.982E-04
   0.326E+02 -.279E+02 0.398E+01   -.315E+02 0.283E+02 -.337E+01   -.113E+01 -.399E+00 -.616E+00   0.127E-04 0.907E-04 -.696E-04
   -.309E+02 0.279E+02 -.618E-01   0.297E+02 -.284E+02 -.897E-01   0.123E+01 0.554E+00 0.151E+00   0.207E-03 0.116E-03 0.350E-04
   -.170E+02 0.179E+02 -.165E+02   0.167E+02 -.182E+02 0.148E+02   0.271E+00 0.209E+00 0.171E+01   0.286E-03 0.221E-04 -.290E-03
   -.306E+02 0.295E+02 0.302E+01   0.294E+02 -.301E+02 -.263E+01   0.116E+01 0.527E+00 -.394E+00   -.149E-04 -.667E-05 -.352E-04
   0.827E+00 0.100E+01 -.779E+02   -.914E+00 -.123E+01 0.858E+02   0.871E-01 0.230E+00 -.783E+01   -.332E-05 -.215E-04 -.160E-05
   -.123E+02 -.209E+02 -.339E+02   0.144E+02 0.260E+02 0.372E+02   -.210E+01 -.508E+01 -.335E+01   -.503E-04 -.127E-03 -.857E-04
   -.327E+00 -.370E+00 -.755E+02   0.377E+00 0.430E+00 0.834E+02   -.504E-01 -.591E-01 -.785E+01   0.207E-05 0.201E-05 -.137E-04
   -.124E-01 0.343E+00 -.750E+02   0.138E-01 -.371E+00 0.828E+02   -.710E-03 0.295E-01 -.786E+01   0.706E-06 -.239E-05 0.246E-04
   -.157E+01 -.655E+01 0.514E+02   0.174E+01 0.718E+01 -.581E+02   -.175E+00 -.639E+00 0.665E+01   -.383E-04 -.784E-04 0.140E-03
   -.764E+00 -.404E+00 -.713E+02   0.852E+00 0.482E+00 0.792E+02   -.878E-01 -.778E-01 -.787E+01   -.242E-07 -.227E-05 0.325E-04
   0.199E+02 0.418E+02 -.323E+02   -.226E+02 -.481E+02 0.358E+02   0.271E+01 0.628E+01 -.345E+01   -.241E-04 -.823E-04 0.485E-04
 -----------------------------------------------------------------------------------------------
   -.232E+00 -.136E+01 -.979E+02   0.220E-12 -.703E-12 0.185E-12   0.233E+00 0.136E+01 0.979E+02   0.108E-02 0.307E-02 0.226E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84572      0.68216      0.43311         0.000412      0.001120      0.000111
      2.71843      0.59486      7.40915        -0.001878      0.000142      0.000473
      2.89444      0.69385     14.24630        -0.001804     -0.000102      0.000783
      1.87325      7.54384      6.39519         0.001608      0.001576      0.000502
      1.99854      7.58376     13.29036         0.000761      0.001446     -0.002001
      1.86967      7.54925     20.22114        -0.000324      0.000498      0.000698
      7.54972      2.10938      0.43808         0.001134      0.000372      0.000580
      7.62590      2.08275      7.38485         0.003898     -0.000172      0.002110
      7.48981      2.11061     14.26850         0.000986     -0.001936      0.001178
     -2.65611      6.12055      6.36945         0.000874      0.000957      0.000191
     -2.85114      6.21924     13.26111        -0.002168     -0.000300     -0.002159
     -2.70316      6.13163     20.21442         0.000117      0.000812      0.000302
      3.94397      5.47242      0.44117         0.000413      0.001105      0.000355
      3.97406      5.55314      7.38281         0.001703     -0.001898     -0.001754
      3.95471      5.47415     14.28722        -0.000293      0.002752      0.000562
      0.82630      2.87779      6.41857         0.000752      0.002683      0.000010
      0.77742      2.42949     13.07240         0.000350     -0.006266     -0.004490
      0.82399      2.83820     20.20045         0.000413     -0.000540     -0.000202
      1.94209      7.59637      3.89602         0.000474      0.001974      0.000752
      1.97762      7.55614     10.79721        -0.008394     -0.004890     -0.002446
      1.94669      7.58713     17.72276         0.000476      0.000942      0.001002
      2.90607      0.72442      2.93494         0.000642      0.001222      0.000556
      2.96424      0.74914      9.88842        -0.001302     -0.000830     -0.000038
      2.87800      0.72506     16.75157        -0.000289      0.001629      0.001651
     -2.74326      6.14567      3.87356         0.002147      0.000550     -0.000216
     -2.73634      6.12942     10.77732         0.006167     -0.002847     -0.002025
     -2.75054      6.13889     17.71197         0.000016     -0.000258      0.000508
      7.46744      2.15059      2.93838         0.000283      0.001204      0.000724
      7.36767      2.22596      9.86043         0.001753     -0.000565      0.001182
      7.47836      2.18220     16.76600        -0.002170      0.000541      0.001856
      0.82778      2.76833      3.91251         0.000643      0.000815      0.000403
      0.86170      3.00634     10.65761         0.000963      0.001652     -0.002046
      0.82664      2.82855     17.69490         0.000249      0.000553     -0.000318
      3.95434      5.38447      2.94220         0.000900      0.000810      0.000393
      3.94388      5.44715      9.88405         0.000569      0.001892     -0.000019
      3.94163      5.32097     16.78289         0.000526     -0.001914      0.000999
     -0.83992      4.02070      1.68565         0.000696      0.000830      0.000419
     -0.89400      4.07702      8.60384         0.000705      0.001682      0.001692
     -0.82085      4.00305     15.45107        -0.000018     -0.001743      0.000871
      5.62171      4.25907      5.13485         0.001187      0.000902     -0.000519
      5.69104      4.17964     12.04636        -0.000225     -0.000431     -0.001212
      5.62560      4.24279     18.97163        -0.000271      0.000076      0.000688
      1.71003      5.52076      1.69285         0.000865      0.001160      0.000782
      1.72097      5.56296      8.60355         0.000572      0.000582     -0.001284
      1.71254      5.55168     15.52237         0.000990      0.001024      0.001209
      3.05998      2.72456      5.15632         0.000859      0.001069      0.000131
      3.06909      2.69604     11.99275         0.000822      0.000348     -0.000865
      3.06396      2.74478     18.94865         0.000708      0.000435     -0.000171
     -0.85699      6.99232      1.68276         0.000630      0.001702      0.000281
     -0.84812      6.98422      8.63725         0.000540      0.000156     -0.000767
     -0.86846      6.99473     15.51911        -0.001516      0.001238      0.001158
      5.65189      1.28828      5.15184         0.001114      0.001921      0.001340
      5.65612      1.25489     12.03705        -0.000548     -0.000535     -0.000898
      5.63955      1.28092     18.95655        -0.000123      0.001158      0.000631
      5.02902      1.03169      1.64351         0.000723      0.001240      0.000179
      4.98865      1.04142      8.46576        -0.002025      0.001269     -0.000413
      5.03870      1.03004     15.50186        -0.000635     -0.000066     -0.000693
     -0.24775      7.25124      5.10348         0.000957      0.001759      0.001521
     -0.16008      7.19237     12.06026        -0.003912      0.000569      0.006211
     -0.24660      7.24023     18.91389         0.000374      0.000736      0.000079
      6.15127      3.83440      1.63382         0.000795      0.000737     -0.000255
      6.12228      3.84150      8.44809         0.001426     -0.001295      0.000606
      6.15387      3.86801     15.45664         0.000387      0.000166     -0.001763
     -1.36548      4.41304      5.08882         0.000871      0.000872      0.000518
     -1.34889      4.52870     12.13080         0.000208     -0.002146      0.004515
     -1.36866      4.43244     18.94195        -0.000092      0.000464      0.000938
      3.15276      3.40034      1.64165         0.000306      0.000945      0.000213
      3.16569      3.44905      8.54596         0.000225      0.001977      0.000924
      3.09860      3.39443     15.41075        -0.000918      0.000714     -0.002519
      1.62447      4.85207      5.10186         0.000777      0.001378     -0.000824
      1.60446      4.75106     12.28532        -0.001643     -0.001978      0.002749
      1.61512      4.86294     18.94560         0.000046     -0.000209      0.000636
      4.77757      8.26796      1.91491         0.000494      0.000750      0.001389
      4.72192      8.19965      9.13429        -0.002696     -0.007337      0.000913
      4.76580      8.26510     15.85985        -0.000336      0.000100      0.002549
      4.78032      8.25760      5.36404         0.001045      0.000907     -0.002716
      0.06525      0.21359     11.82943        -0.006093     -0.009184     -0.009628
      4.77659      8.26470     19.16366         0.000085      0.000225      0.000541
      1.19379      2.06698      1.66299         0.000237      0.000819      0.000242
      1.18348      2.03982      8.56414        -0.000324      0.001525     -0.000893
      1.16884      2.02041     15.51451        -0.000638     -0.000171     -0.001000
      3.57683      6.19716      5.10146         0.000463      0.001164     -0.000221
      3.55865      6.13163     12.12458        -0.001820     -0.000291      0.000338
      3.57398      6.19078     18.96698         0.000037      0.000181      0.000113
      2.38598      8.27054      1.66331         0.000453      0.000793      0.000471
      7.09679      0.02667      8.54193        -0.001963      0.000262      0.000973
      7.18680      0.01003     15.54625        -0.000332     -0.000560      0.000255
     -2.38625      8.26817      5.09159         0.000712      0.000901      0.000073
     -2.17723      8.24425     12.05115        -0.002930      0.000045      0.000952
     -2.37738      8.26971     18.95988         0.000198      0.000433      0.000340
      5.96983      6.19685      1.65787         0.000537      0.000797      0.000221
     -3.43617      6.18283      8.51450         0.003532     -0.001225      0.000041
      5.94204      6.22445     15.53688         0.000002      0.000340     -0.000100
      8.35739      2.05357      5.09715         0.000609      0.000719      0.000509
      7.98349      2.26457     12.05060         0.000590     -0.001981      0.001693
      8.35378      2.07100     18.96248         0.000088      0.000378      0.000393
      0.01576      5.51623      6.83679         0.000901      0.000195      0.000202
      0.00810      5.58084     13.85698        -0.000706     -0.000507      0.002147
      0.00294      5.52280     20.69482         0.000580      0.001066      0.000458
      4.75583      2.79108      6.78607        -0.000223      0.002774      0.000416
      4.74201      2.73411     13.78560        -0.000543     -0.000219     -0.000785
      4.77195      2.75018     20.66567        -0.000022      0.000687      0.000205
      4.78071      2.75505      3.38192         0.000985      0.000950      0.000124
      4.75775      2.74647     10.25552         0.000012     -0.000194     -0.000077
      4.77466      2.78418     17.25586         0.000275      0.000526     -0.000237
     -0.00308      5.51652      3.37092         0.000242      0.001544      0.000387
      0.05037      5.44777     10.30867        -0.000065      0.001948      0.001689
     -0.00301      5.49259     17.24494        -0.000236     -0.000031      0.000755
      3.67642      0.25011      1.67284         0.000987      0.000201      0.000298
      3.65631      0.23555      8.59322        -0.001102      0.002504     -0.000236
      3.68304      0.25632     15.51722         0.000442     -0.001614     -0.000277
      1.10746      8.02757      5.13090         0.000992      0.001637      0.001022
      1.17608      8.00238     12.04532        -0.002766      0.000241      0.002358
      1.10588      8.02232     18.95650         0.000165     -0.000442      0.000268
      7.50265      3.05077      1.67300         0.000573      0.001287      0.000293
      7.47955      3.07872      8.56314         0.001238     -0.001001      0.000891
      7.49144      3.06732     15.49825         0.000534      0.001088      0.000008
     -2.70694      5.21038      5.10991         0.001728      0.000092     -0.000851
     -2.73759      5.25479     12.05393         0.001260     -0.001154      0.002373
     -2.72071      5.21561     18.96338         0.000863      0.000936      0.000128
      3.15541      4.96244      1.67882         0.000032      0.001211      0.000417
      3.16921      5.01246      8.59296        -0.000788     -0.003198     -0.001267
      3.14090      4.95258     15.50922        -0.002015      0.000856     -0.000353
      1.61493      3.28992      5.14275        -0.000142      0.001608     -0.000005
      1.61064      3.21877     11.99616        -0.001510     -0.002059     -0.000552
      1.61681      3.29988     18.95084        -0.000213      0.001089     -0.000042
      4.76955      8.22898      6.34135         0.000810     -0.000162      0.000610
      0.39956      1.04185     12.32557        -0.003356     -0.007675     -0.009215
     -4.76895      8.27225     20.14245         0.000253      0.000428     -0.000408
      4.77780      8.26421      2.89318         0.000610      0.000864      0.000490
      0.10354      0.33702     10.81684        -0.005567     -0.011237     -0.008659
     -4.77493      8.27529     16.83936         0.000154      0.000564      0.000961
      4.37494      7.38915      9.57326        -0.001799     -0.007828     -0.007261
 -----------------------------------------------------------------------------------
    total drift:                                0.001922      0.002497     -0.007139


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70460209 eV

  energy  without entropy=     -941.70460209  energy(sigma->0) =     -941.70460209
 
 d Force = 0.3890519E-04[ 0.374E-04, 0.404E-04]  d Energy = 0.3848808E-04 0.417E-06
 d Force = 0.1808424E-01[ 0.181E-01, 0.181E-01]  d Ewald  = 0.1808394E-01 0.300E-06


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.56044     -4.48560     -0.30110
     -4.48560    -51.64420      0.03410
     -0.30110      0.03410    -49.87591
  FORCES: max atom, RMS     0.015240    0.003367
  FORCE total and by dimension    0.038830    0.011237
  Stress total and by dimension   86.909552   51.644202
 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=   0.6690
 eigenvalue spectrum of G is  0.6690  0.6690


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


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

 real space projection operators:
  total allocation   :      61459.20 KBytes
  max/ min on nodes  :       5759.81       4792.66

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    6.91: real time    6.94


----------------------------------------- Iteration   40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.59: real time    1.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.71

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.8361501E-05  (-0.4310498E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841656 magnetization 

 Broyden mixing:
  rms(total) = 0.95690E-03    rms(broyden)= 0.95550E-03
  rms(prec ) = 0.96652E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.97787448
  -Hartree energ DENC   =    -17320.51841972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94276568
  PAW double counting   =    101777.94684047  -101774.50361090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66271205
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70461053 eV

  energy without entropy =     -941.70461053  energy(sigma->0) =     -941.70461053


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




----------------------------------------- Iteration   40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.66: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    1.08

 eigenvalue-minimisations  :  3819
 total energy-change (2. order) :-0.1196444E-05  (-0.1487413E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841653 magnetization 

 Broyden mixing:
  rms(total) = 0.31667E-03    rms(broyden)= 0.31597E-03
  rms(prec ) = 0.33353E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1293
  1.1293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.97787448
  -Hartree energ DENC   =    -17320.51980654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94289262
  PAW double counting   =    101777.92075703  -101774.47753960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66144124
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70461173 eV

  energy without entropy =     -941.70461173  energy(sigma->0) =     -941.70461173


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




----------------------------------------- Iteration   40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.85: real time    0.85

 eigenvalue-minimisations  :  2435
 total energy-change (2. order) : 0.2529123E-06  (-0.5058497E-07)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841664 magnetization 

 Broyden mixing:
  rms(total) = 0.16475E-03    rms(broyden)= 0.16463E-03
  rms(prec ) = 0.17510E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5847
  1.0076  2.1618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.97787448
  -Hartree energ DENC   =    -17320.51950313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94289751
  PAW double counting   =    101777.92360101  -101774.48041868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66171418
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70461148 eV

  energy without entropy =     -941.70461148  energy(sigma->0) =     -941.70461148


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




----------------------------------------- Iteration   40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.43: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.80: real time    0.80

 eigenvalue-minimisations  :  2271
 total energy-change (2. order) : 0.5218317E-07  (-0.3563093E-07)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841664 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.97787448
  -Hartree energ DENC   =    -17320.51900804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94289106
  PAW double counting   =    101777.92779848  -101774.48465513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66216379
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70461143 eV

  energy without entropy =     -941.70461143  energy(sigma->0) =     -941.70461143


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




 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 -71.2507       2 -71.6411       3 -71.5778       4 -71.3779       5 -71.7981
       6 -71.2407       7 -71.2389       8 -71.6271       9 -71.6104      10 -71.4174
      11 -71.7468      12 -71.2556      13 -71.2530      14 -71.5253      15 -71.5877
      16 -71.3832      17 -72.0724      18 -71.2389      19 -71.3376      20 -71.8015
      21 -71.3052      22 -71.2376      23 -71.6535      24 -71.4477      25 -71.3513
      26 -71.7171      27 -71.3151      28 -71.2280      29 -71.7147      30 -71.4313
      31 -71.3385      32 -71.7468      33 -71.3172      34 -71.2400      35 -71.7293
      36 -71.4486      37 -71.4663      38 -71.8189      39 -71.7831      40 -71.6160
      41 -72.0382      42 -71.5168      43 -71.4723      44 -71.7560      45 -71.7437
      46 -71.6225      47 -71.9631      48 -71.5128      49 -71.4712      50 -71.8229
      51 -71.7730      52 -71.5921      53 -72.1141      54 -71.5001      55 -71.4472
      56 -71.8758      57 -71.7093      58 -71.5662      59 -72.1246      60 -71.4861
      61 -71.4420      62 -71.8308      63 -71.6981      64 -71.5634      65 -72.0461
      66 -71.4967      67 -71.4525      68 -71.7817      69 -71.7340      70 -71.5795
      71 -72.0400      72 -71.4912      73 -70.9227      74 -71.5004      75 -71.0874
      76 -71.0889      77 -73.3977      78 -70.9729      79 -44.3500      80 -44.9484
      81 -44.6947      82 -44.4527      83 -45.2547      84 -44.3769      85 -44.3188
      86 -44.7500      87 -44.5228      88 -44.4659      89 -44.9460      90 -44.3792
      91 -44.3208      92 -44.8316      93 -44.5344      94 -44.4528      95 -45.0751
      96 -44.3678      97 -44.8670      98 -44.8941      99 -44.6454     100 -44.7204
     101 -45.0311     102 -44.5664     103 -44.7143     104 -45.0858     105 -44.8096
     106 -44.6208     107 -45.0481     108 -44.7255     109 -86.2861     110 -86.6774
     111 -86.5529     112 -86.4019     113 -86.8785     114 -86.3195     115 -86.2811
     116 -86.6721     117 -86.5624     118 -86.4204     119 -86.8117     120 -86.3305
     121 -86.2894     122 -86.6423     123 -86.5613     124 -86.4188     125 -86.8957
     126 -86.3271     127 -35.8449     128 -36.6909     129 -35.6912     130 -35.6506
     131 -36.2512     132 -35.7147     133 -36.2230
 
 
 
 E-fermi :   2.2559     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3683      2.00000
      2     -36.2195      2.00000
      3     -36.1964      2.00000
      4     -36.1614      2.00000
      5     -36.1466      2.00000
      6     -36.0857      2.00000
      7     -36.0609      2.00000
      8     -36.0278      2.00000
      9     -35.9755      2.00000
     10     -35.9554      2.00000
     11     -35.9188      2.00000
     12     -35.8776      2.00000
     13     -35.8536      2.00000
     14     -35.8438      2.00000
     15     -35.8218      2.00000
     16     -35.8134      2.00000
     17     -35.7598      2.00000
     18     -35.7368      2.00000
     19     -35.6858      2.00000
     20     -35.6604      2.00000
     21     -35.6493      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5010      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6251      2.00000
     32     -18.5522      2.00000
     33     -18.5351      2.00000
     34     -18.4084      2.00000
     35     -18.3705      2.00000
     36     -18.2973      2.00000
     37     -18.2739      2.00000
     38     -18.2350      2.00000
     39     -18.2330      2.00000
     40     -18.1565      2.00000
     41     -18.1346      2.00000
     42     -18.0878      2.00000
     43     -18.0756      2.00000
     44     -18.0671      2.00000
     45     -18.0112      2.00000
     46     -18.0047      2.00000
     47     -17.9804      2.00000
     48     -17.8987      2.00000
     49     -17.8957      2.00000
     50     -17.6697      2.00000
     51     -17.5607      2.00000
     52     -17.5159      2.00000
     53     -17.5052      2.00000
     54     -17.4724      2.00000
     55     -17.4300      2.00000
     56     -17.4110      2.00000
     57     -17.3945      2.00000
     58     -17.3579      2.00000
     59     -17.3413      2.00000
     60     -17.3190      2.00000
     61     -17.2985      2.00000
     62     -17.2940      2.00000
     63     -17.2821      2.00000
     64     -17.2621      2.00000
     65     -17.2428      2.00000
     66     -17.2357      2.00000
     67     -17.1962      2.00000
     68     -17.1789      2.00000
     69     -17.1743      2.00000
     70     -17.1623      2.00000
     71     -17.1559      2.00000
     72     -17.1497      2.00000
     73     -17.1405      2.00000
     74     -17.1343      2.00000
     75     -17.1184      2.00000
     76     -17.1038      2.00000
     77     -17.0873      2.00000
     78     -17.0797      2.00000
     79     -17.0607      2.00000
     80     -17.0557      2.00000
     81     -17.0515      2.00000
     82     -17.0290      2.00000
     83     -17.0118      2.00000
     84     -17.0113      2.00000
     85     -17.0072      2.00000
     86     -16.9883      2.00000
     87     -16.9804      2.00000
     88     -16.9773      2.00000
     89     -16.9655      2.00000
     90     -16.9630      2.00000
     91     -16.9558      2.00000
     92     -16.9457      2.00000
     93     -16.9410      2.00000
     94     -16.9292      2.00000
     95     -16.9120      2.00000
     96     -16.9026      2.00000
     97     -16.8850      2.00000
     98     -16.8776      2.00000
     99     -16.8710      2.00000
    100     -16.8588      2.00000
    101     -16.8457      2.00000
    102     -16.8422      2.00000
    103     -16.8310      2.00000
    104     -16.8276      2.00000
    105     -16.8179      2.00000
    106     -16.8100      2.00000
    107     -16.8020      2.00000
    108     -16.7889      2.00000
    109     -16.7807      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7385      2.00000
    113     -16.7173      2.00000
    114     -16.7155      2.00000
    115     -16.7132      2.00000
    116     -16.7076      2.00000
    117     -16.6935      2.00000
    118     -16.6908      2.00000
    119     -16.6738      2.00000
    120     -16.6613      2.00000
    121     -16.6463      2.00000
    122     -16.6330      2.00000
    123     -16.6131      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5895      2.00000
    127     -16.5795      2.00000
    128     -16.5760      2.00000
    129     -16.5558      2.00000
    130     -16.5540      2.00000
    131     -16.5400      2.00000
    132     -16.5019      2.00000
    133     -16.5002      2.00000
    134     -16.4687      2.00000
    135     -16.4309      2.00000
    136     -16.4306      2.00000
    137     -16.4131      2.00000
    138     -16.3657      2.00000
    139     -16.3572      2.00000
    140     -15.7480      2.00000
    141     -15.6809      2.00000
    142     -15.6697      2.00000
    143     -15.6372      2.00000
    144     -15.5587      2.00000
    145     -15.5038      2.00000
    146     -15.4702      2.00000
    147     -15.4626      2.00000
    148     -15.4397      2.00000
    149     -15.4379      2.00000
    150     -15.4126      2.00000
    151     -15.3828      2.00000
    152     -15.3510      2.00000
    153     -15.3477      2.00000
    154     -15.3456      2.00000
    155     -15.3344      2.00000
    156     -15.3280      2.00000
    157     -15.2939      2.00000
    158     -15.2734      2.00000
    159     -15.2675      2.00000
    160     -15.2379      2.00000
    161     -15.2068      2.00000
    162     -15.1934      2.00000
    163     -15.1902      2.00000
    164     -15.1853      2.00000
    165     -15.1830      2.00000
    166     -15.1623      2.00000
    167     -15.1457      2.00000
    168     -15.1341      2.00000
    169     -15.1278      2.00000
    170     -15.1190      2.00000
    171     -15.1023      2.00000
    172     -15.0997      2.00000
    173     -15.0781      2.00000
    174     -15.0703      2.00000
    175     -15.0698      2.00000
    176     -15.0217      2.00000
    177     -15.0068      2.00000
    178     -15.0048      2.00000
    179     -14.9857      2.00000
    180     -14.9764      2.00000
    181     -14.9725      2.00000
    182     -14.9431      2.00000
    183     -14.9388      2.00000
    184     -14.9332      2.00000
    185     -14.9294      2.00000
    186     -14.9039      2.00000
    187     -14.8790      2.00000
    188     -14.8727      2.00000
    189     -14.8417      2.00000
    190     -14.8392      2.00000
    191     -14.8373      2.00000
    192     -14.7762      2.00000
    193     -14.7718      2.00000
    194     -14.7565      2.00000
    195     -14.6568      2.00000
    196     -14.6412      2.00000
    197     -14.5369      2.00000
    198     -14.4707      2.00000
    199      -6.1894      2.00000
    200      -5.4864      2.00000
    201      -5.2167      2.00000
    202      -5.1764      2.00000
    203      -5.1631      2.00000
    204      -5.1039      2.00000
    205      -5.0172      2.00000
    206      -4.9980      2.00000
    207      -4.9576      2.00000
    208      -4.9085      2.00000
    209      -4.8972      2.00000
    210      -4.8267      2.00000
    211      -4.7769      2.00000
    212      -4.7623      2.00000
    213      -4.6779      2.00000
    214      -4.6713      2.00000
    215      -4.6572      2.00000
    216      -4.6038      2.00000
    217      -4.6024      2.00000
    218      -3.3590      2.00000
    219      -3.3205      2.00000
    220      -3.2833      2.00000
    221      -3.2364      2.00000
    222      -3.1514      2.00000
    223      -3.1007      2.00000
    224      -3.0837      2.00000
    225      -3.0533      2.00000
    226      -3.0512      2.00000
    227      -2.9799      2.00000
    228      -2.9668      2.00000
    229      -2.9569      2.00000
    230      -2.9287      2.00000
    231      -2.9171      2.00000
    232      -2.8986      2.00000
    233      -2.8752      2.00000
    234      -2.8577      2.00000
    235      -2.8524      2.00000
    236      -2.8343      2.00000
    237      -2.8122      2.00000
    238      -2.7974      2.00000
    239      -2.7843      2.00000
    240      -2.7755      2.00000
    241      -2.7657      2.00000
    242      -2.7515      2.00000
    243      -2.7285      2.00000
    244      -2.7115      2.00000
    245      -2.6759      2.00000
    246      -2.6601      2.00000
    247      -2.6439      2.00000
    248      -2.6381      2.00000
    249      -2.6263      2.00000
    250      -2.6172      2.00000
    251      -2.5993      2.00000
    252      -2.5936      2.00000
    253      -2.5502      2.00000
    254      -2.5266      2.00000
    255      -2.5157      2.00000
    256      -2.5116      2.00000
    257      -2.4940      2.00000
    258      -2.4752      2.00000
    259      -2.4626      2.00000
    260      -2.4536      2.00000
    261      -2.3981      2.00000
    262      -2.3836      2.00000
    263      -2.3722      2.00000
    264      -2.3584      2.00000
    265      -2.3528      2.00000
    266      -2.3257      2.00000
    267      -2.3075      2.00000
    268      -2.2945      2.00000
    269      -2.2877      2.00000
    270      -2.2087      2.00000
    271      -2.2041      2.00000
    272      -2.1985      2.00000
    273      -2.1785      2.00000
    274      -2.1747      2.00000
    275      -2.1724      2.00000
    276      -1.9473      2.00000
    277      -1.6404      2.00000
    278      -1.3339      2.00000
    279      -1.2594      2.00000
    280      -1.2421      2.00000
    281      -1.0770      2.00000
    282      -1.0637      2.00000
    283      -1.0100      2.00000
    284      -0.9574      2.00000
    285      -0.9196      2.00000
    286      -0.9152      2.00000
    287      -0.8834      2.00000
    288      -0.8658      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7606      2.00000
    292      -0.7506      2.00000
    293      -0.7173      2.00000
    294      -0.7123      2.00000
    295      -0.6771      2.00000
    296      -0.6503      2.00000
    297      -0.6422      2.00000
    298      -0.6261      2.00000
    299      -0.6085      2.00000
    300      -0.5888      2.00000
    301      -0.5740      2.00000
    302      -0.5643      2.00000
    303      -0.5541      2.00000
    304      -0.5366      2.00000
    305      -0.5184      2.00000
    306      -0.4949      2.00000
    307      -0.4547      2.00000
    308      -0.4363      2.00000
    309      -0.4127      2.00000
    310      -0.4062      2.00000
    311      -0.4016      2.00000
    312      -0.3899      2.00000
    313      -0.3856      2.00000
    314      -0.3762      2.00000
    315      -0.3705      2.00000
    316      -0.3510      2.00000
    317      -0.3205      2.00000
    318      -0.3101      2.00000
    319      -0.2946      2.00000
    320      -0.2838      2.00000
    321      -0.2682      2.00000
    322      -0.2594      2.00000
    323      -0.2312      2.00000
    324      -0.2268      2.00000
    325      -0.1931      2.00000
    326      -0.1846      2.00000
    327      -0.1359      2.00000
    328      -0.1297      2.00000
    329      -0.1202      2.00000
    330      -0.1132      2.00000
    331      -0.1022      2.00000
    332      -0.0965      2.00000
    333      -0.0757      2.00000
    334      -0.0634      2.00000
    335      -0.0360      2.00000
    336      -0.0069      2.00000
    337       0.0008      2.00000
    338       0.0214      2.00000
    339       0.0595      2.00000
    340       0.0712      2.00000
    341       0.0911      2.00000
    342       0.1461      2.00000
    343       0.1547      2.00000
    344       0.1623      2.00000
    345       0.1743      2.00000
    346       0.2077      2.00000
    347       0.2205      2.00000
    348       0.2274      2.00000
    349       0.2612      2.00000
    350       0.2660      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2827      2.00000
    354       0.3082      2.00000
    355       0.3605      2.00000
    356       0.3667      2.00000
    357       0.3738      2.00000
    358       0.3899      2.00000
    359       0.3997      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4443      2.00000
    363       0.5064      2.00000
    364       0.5101      2.00000
    365       0.5558      2.00000
    366       0.6335      2.00000
    367       0.6363      2.00000
    368       0.7346      2.00000
    369       0.7666      2.00000
    370       0.7898      2.00000
    371       0.8848      2.00000
    372       0.9078      2.00000
    373       0.9266      2.00000
    374       0.9808      2.00000
    375       0.9976      2.00000
    376       1.0059      2.00000
    377       1.0260      2.00000
    378       1.0330      2.00000
    379       1.0627      2.00000
    380       1.0635      2.00000
    381       1.0900      2.00000
    382       1.1087      2.00000
    383       1.1327      2.00000
    384       1.1545      2.00000
    385       1.1656      2.00000
    386       1.1726      2.00000
    387       1.1886      2.00000
    388       1.1973      2.00000
    389       1.2067      2.00000
    390       1.2293      2.00000
    391       1.2494      2.00000
    392       1.2777      2.00000
    393       1.2817      2.00000
    394       1.3007      2.00000
    395       1.3063      2.00000
    396       1.3091      2.00000
    397       1.3309      2.00000
    398       1.3598      2.00000
    399       1.3971      2.00000
    400       1.4118      2.00000
    401       1.4253      2.00000
    402       1.4381      2.00000
    403       1.4472      2.00000
    404       1.4674      2.00000
    405       1.4700      2.00000
    406       1.4756      2.00000
    407       1.4967      2.00000
    408       1.5107      2.00000
    409       1.5200      2.00000
    410       1.5575      2.00000
    411       1.5651      2.00000
    412       1.5743      2.00000
    413       1.6015      2.00000
    414       1.6107      2.00000
    415       1.6206      2.00000
    416       1.6386      2.00000
    417       1.6583      2.00000
    418       1.6862      2.00000
    419       1.7052      2.00000
    420       1.7228      2.00000
    421       1.7263      2.00000
    422       1.7563      2.00000
    423       1.7623      2.00000
    424       1.8231      2.00000
    425       1.8296      2.00000
    426       1.8434      2.00000
    427       1.8982      2.00000
    428       1.8992      2.00000
    429       1.9250      2.00000
    430       1.9747      2.00000
    431       1.9811      2.00000
    432       1.9944      2.00000
    433       7.0308      0.00000
    434       7.6763      0.00000
    435       7.7367      0.00000
    436       8.1221      0.00000
    437       8.1595      0.00000
    438       8.2570      0.00000
    439       8.3522      0.00000
    440       8.4157      0.00000
    441       8.4310      0.00000
    442       8.4875      0.00000
    443       8.5137      0.00000
    444       8.5516      0.00000
    445       8.5681      0.00000
    446       8.5924      0.00000
    447       8.6107      0.00000
    448       8.6432      0.00000
    449       8.7008      0.00000
    450       8.7081      0.00000
    451       8.7349      0.00000
    452       8.7502      0.00000
    453       8.7718      0.00000
    454       8.8052      0.00000
    455       8.8397      0.00000
    456       8.8547      0.00000
    457       8.8816      0.00000
    458       8.8910      0.00000
    459       8.9213      0.00000
    460       8.9289      0.00000
    461       8.9331      0.00000
    462       8.9382      0.00000
    463       8.9637      0.00000
    464       8.9710      0.00000
    465       8.9878      0.00000
    466       8.9965      0.00000
    467       9.0315      0.00000
    468       9.0480      0.00000
    469       9.0731      0.00000
    470       9.1041      0.00000
    471       9.1333      0.00000
    472       9.1784      0.00000
    473       9.1908      0.00000
    474       9.2103      0.00000
    475       9.2153      0.00000
    476       9.2274      0.00000
    477       9.2322      0.00000
    478       9.2608      0.00000
    479       9.2715      0.00000
    480       9.2904      0.00000
    481       9.2972      0.00000
    482       9.3036      0.00000
    483       9.3130      0.00000
    484       9.3267      0.00000
    485       9.3555      0.00000
    486       9.3812      0.00000
    487       9.3886      0.00000
    488       9.4179      0.00000
    489       9.4306      0.00000
    490       9.4423      0.00000
    491       9.4625      0.00000
    492       9.4669      0.00000
    493       9.4789      0.00000
    494       9.4819      0.00000
    495       9.5046      0.00000
    496       9.5160      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5613      0.00000
    500       9.5846      0.00000
    501       9.6119      0.00000
    502       9.6161      0.00000
    503       9.6248      0.00000
    504       9.6380      0.00000
    505       9.6526      0.00000
    506       9.6622      0.00000
    507       9.6766      0.00000
    508       9.6783      0.00000
    509       9.6887      0.00000
    510       9.7168      0.00000
    511       9.7209      0.00000
    512       9.7320      0.00000
    513       9.7601      0.00000
    514       9.7627      0.00000
    515       9.7792      0.00000
    516       9.7963      0.00000
    517       9.8032      0.00000
    518       9.8073      0.00000
    519       9.8281      0.00000
    520       9.8439      0.00000
    521       9.8484      0.00000
    522       9.8665      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3683      2.00000
      2     -36.2195      2.00000
      3     -36.1964      2.00000
      4     -36.1614      2.00000
      5     -36.1466      2.00000
      6     -36.0857      2.00000
      7     -36.0609      2.00000
      8     -36.0278      2.00000
      9     -35.9755      2.00000
     10     -35.9554      2.00000
     11     -35.9188      2.00000
     12     -35.8776      2.00000
     13     -35.8536      2.00000
     14     -35.8438      2.00000
     15     -35.8218      2.00000
     16     -35.8134      2.00000
     17     -35.7598      2.00000
     18     -35.7368      2.00000
     19     -35.6858      2.00000
     20     -35.6604      2.00000
     21     -35.6493      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5010      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6547      2.00000
     32     -18.5728      2.00000
     33     -18.4967      2.00000
     34     -18.4366      2.00000
     35     -18.3560      2.00000
     36     -18.3236      2.00000
     37     -18.2689      2.00000
     38     -18.2408      2.00000
     39     -18.2003      2.00000
     40     -18.1614      2.00000
     41     -18.1042      2.00000
     42     -18.0825      2.00000
     43     -18.0666      2.00000
     44     -18.0513      2.00000
     45     -18.0286      2.00000
     46     -18.0072      2.00000
     47     -17.9754      2.00000
     48     -17.9199      2.00000
     49     -17.8665      2.00000
     50     -17.6247      2.00000
     51     -17.5950      2.00000
     52     -17.5040      2.00000
     53     -17.4854      2.00000
     54     -17.4649      2.00000
     55     -17.4482      2.00000
     56     -17.4290      2.00000
     57     -17.3841      2.00000
     58     -17.3615      2.00000
     59     -17.3306      2.00000
     60     -17.3178      2.00000
     61     -17.3100      2.00000
     62     -17.2782      2.00000
     63     -17.2697      2.00000
     64     -17.2552      2.00000
     65     -17.2356      2.00000
     66     -17.2256      2.00000
     67     -17.2104      2.00000
     68     -17.2048      2.00000
     69     -17.1794      2.00000
     70     -17.1638      2.00000
     71     -17.1576      2.00000
     72     -17.1507      2.00000
     73     -17.1422      2.00000
     74     -17.1335      2.00000
     75     -17.1200      2.00000
     76     -17.1153      2.00000
     77     -17.1067      2.00000
     78     -17.0794      2.00000
     79     -17.0678      2.00000
     80     -17.0591      2.00000
     81     -17.0558      2.00000
     82     -17.0332      2.00000
     83     -17.0295      2.00000
     84     -17.0167      2.00000
     85     -17.0039      2.00000
     86     -16.9901      2.00000
     87     -16.9842      2.00000
     88     -16.9802      2.00000
     89     -16.9711      2.00000
     90     -16.9629      2.00000
     91     -16.9520      2.00000
     92     -16.9432      2.00000
     93     -16.9370      2.00000
     94     -16.9291      2.00000
     95     -16.9184      2.00000
     96     -16.9021      2.00000
     97     -16.8909      2.00000
     98     -16.8810      2.00000
     99     -16.8598      2.00000
    100     -16.8473      2.00000
    101     -16.8440      2.00000
    102     -16.8386      2.00000
    103     -16.8372      2.00000
    104     -16.8244      2.00000
    105     -16.8206      2.00000
    106     -16.8102      2.00000
    107     -16.8010      2.00000
    108     -16.7747      2.00000
    109     -16.7695      2.00000
    110     -16.7661      2.00000
    111     -16.7515      2.00000
    112     -16.7421      2.00000
    113     -16.7339      2.00000
    114     -16.7255      2.00000
    115     -16.7184      2.00000
    116     -16.7149      2.00000
    117     -16.7055      2.00000
    118     -16.6829      2.00000
    119     -16.6664      2.00000
    120     -16.6558      2.00000
    121     -16.6312      2.00000
    122     -16.6285      2.00000
    123     -16.6109      2.00000
    124     -16.6065      2.00000
    125     -16.6016      2.00000
    126     -16.5880      2.00000
    127     -16.5852      2.00000
    128     -16.5735      2.00000
    129     -16.5598      2.00000
    130     -16.5511      2.00000
    131     -16.5388      2.00000
    132     -16.5147      2.00000
    133     -16.4876      2.00000
    134     -16.4746      2.00000
    135     -16.4447      2.00000
    136     -16.4161      2.00000
    137     -16.3974      2.00000
    138     -16.3788      2.00000
    139     -16.3605      2.00000
    140     -15.7447      2.00000
    141     -15.6900      2.00000
    142     -15.6728      2.00000
    143     -15.5994      2.00000
    144     -15.5510      2.00000
    145     -15.5133      2.00000
    146     -15.4943      2.00000
    147     -15.4765      2.00000
    148     -15.4366      2.00000
    149     -15.4171      2.00000
    150     -15.4093      2.00000
    151     -15.3907      2.00000
    152     -15.3781      2.00000
    153     -15.3566      2.00000
    154     -15.3383      2.00000
    155     -15.3247      2.00000
    156     -15.3133      2.00000
    157     -15.2880      2.00000
    158     -15.2746      2.00000
    159     -15.2607      2.00000
    160     -15.2370      2.00000
    161     -15.2207      2.00000
    162     -15.2154      2.00000
    163     -15.2006      2.00000
    164     -15.1891      2.00000
    165     -15.1796      2.00000
    166     -15.1559      2.00000
    167     -15.1517      2.00000
    168     -15.1447      2.00000
    169     -15.1283      2.00000
    170     -15.1209      2.00000
    171     -15.0975      2.00000
    172     -15.0814      2.00000
    173     -15.0709      2.00000
    174     -15.0641      2.00000
    175     -15.0596      2.00000
    176     -15.0516      2.00000
    177     -15.0261      2.00000
    178     -15.0138      2.00000
    179     -15.0074      2.00000
    180     -14.9803      2.00000
    181     -14.9650      2.00000
    182     -14.9566      2.00000
    183     -14.9409      2.00000
    184     -14.9274      2.00000
    185     -14.9010      2.00000
    186     -14.8981      2.00000
    187     -14.8775      2.00000
    188     -14.8656      2.00000
    189     -14.8431      2.00000
    190     -14.8387      2.00000
    191     -14.8048      2.00000
    192     -14.7853      2.00000
    193     -14.7690      2.00000
    194     -14.7476      2.00000
    195     -14.6423      2.00000
    196     -14.6312      2.00000
    197     -14.5257      2.00000
    198     -14.4751      2.00000
    199      -6.2000      2.00000
    200      -5.3760      2.00000
    201      -5.2772      2.00000
    202      -5.1908      2.00000
    203      -5.1268      2.00000
    204      -5.0487      2.00000
    205      -5.0295      2.00000
    206      -4.9995      2.00000
    207      -4.9504      2.00000
    208      -4.9148      2.00000
    209      -4.9071      2.00000
    210      -4.8248      2.00000
    211      -4.8025      2.00000
    212      -4.7801      2.00000
    213      -4.7150      2.00000
    214      -4.6852      2.00000
    215      -4.6670      2.00000
    216      -4.6148      2.00000
    217      -4.5473      2.00000
    218      -3.5733      2.00000
    219      -3.4371      2.00000
    220      -3.3345      2.00000
    221      -3.2508      2.00000
    222      -3.1605      2.00000
    223      -3.1492      2.00000
    224      -3.1209      2.00000
    225      -3.1049      2.00000
    226      -3.0730      2.00000
    227      -3.0298      2.00000
    228      -3.0027      2.00000
    229      -2.9778      2.00000
    230      -2.9753      2.00000
    231      -2.9499      2.00000
    232      -2.9216      2.00000
    233      -2.9075      2.00000
    234      -2.8720      2.00000
    235      -2.8446      2.00000
    236      -2.8271      2.00000
    237      -2.8135      2.00000
    238      -2.7986      2.00000
    239      -2.7667      2.00000
    240      -2.7604      2.00000
    241      -2.7509      2.00000
    242      -2.7409      2.00000
    243      -2.7176      2.00000
    244      -2.7044      2.00000
    245      -2.6830      2.00000
    246      -2.6694      2.00000
    247      -2.6478      2.00000
    248      -2.6219      2.00000
    249      -2.6100      2.00000
    250      -2.6028      2.00000
    251      -2.5846      2.00000
    252      -2.5598      2.00000
    253      -2.5433      2.00000
    254      -2.5314      2.00000
    255      -2.5194      2.00000
    256      -2.5151      2.00000
    257      -2.4950      2.00000
    258      -2.4497      2.00000
    259      -2.4315      2.00000
    260      -2.4011      2.00000
    261      -2.3888      2.00000
    262      -2.3832      2.00000
    263      -2.3663      2.00000
    264      -2.3319      2.00000
    265      -2.3113      2.00000
    266      -2.2879      2.00000
    267      -2.2646      2.00000
    268      -2.2430      2.00000
    269      -2.2279      2.00000
    270      -2.2216      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1260      2.00000
    274      -2.0991      2.00000
    275      -2.0663      2.00000
    276      -1.9474      2.00000
    277      -1.6342      2.00000
    278      -1.3116      2.00000
    279      -1.1958      2.00000
    280      -1.0785      2.00000
    281      -1.0683      2.00000
    282      -1.0144      2.00000
    283      -0.9717      2.00000
    284      -0.9457      2.00000
    285      -0.9171      2.00000
    286      -0.8673      2.00000
    287      -0.8255      2.00000
    288      -0.8104      2.00000
    289      -0.8086      2.00000
    290      -0.7738      2.00000
    291      -0.7689      2.00000
    292      -0.7421      2.00000
    293      -0.7169      2.00000
    294      -0.7115      2.00000
    295      -0.6754      2.00000
    296      -0.6642      2.00000
    297      -0.6581      2.00000
    298      -0.6315      2.00000
    299      -0.6153      2.00000
    300      -0.6028      2.00000
    301      -0.5898      2.00000
    302      -0.5739      2.00000
    303      -0.5536      2.00000
    304      -0.5285      2.00000
    305      -0.5128      2.00000
    306      -0.4888      2.00000
    307      -0.4830      2.00000
    308      -0.4538      2.00000
    309      -0.4457      2.00000
    310      -0.4233      2.00000
    311      -0.3953      2.00000
    312      -0.3945      2.00000
    313      -0.3686      2.00000
    314      -0.3657      2.00000
    315      -0.3552      2.00000
    316      -0.3288      2.00000
    317      -0.3206      2.00000
    318      -0.3144      2.00000
    319      -0.3048      2.00000
    320      -0.2951      2.00000
    321      -0.2627      2.00000
    322      -0.2437      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2178      2.00000
    326      -0.2052      2.00000
    327      -0.1795      2.00000
    328      -0.1590      2.00000
    329      -0.1522      2.00000
    330      -0.1332      2.00000
    331      -0.1267      2.00000
    332      -0.1069      2.00000
    333      -0.0750      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0032      2.00000
    338       0.0112      2.00000
    339       0.0332      2.00000
    340       0.0415      2.00000
    341       0.0531      2.00000
    342       0.0803      2.00000
    343       0.0924      2.00000
    344       0.1123      2.00000
    345       0.1516      2.00000
    346       0.1569      2.00000
    347       0.1956      2.00000
    348       0.2056      2.00000
    349       0.2172      2.00000
    350       0.2309      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2917      2.00000
    354       0.3219      2.00000
    355       0.3274      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4134      2.00000
    359       0.4463      2.00000
    360       0.4608      2.00000
    361       0.4761      2.00000
    362       0.5141      2.00000
    363       0.5352      2.00000
    364       0.5710      2.00000
    365       0.6214      2.00000
    366       0.6712      2.00000
    367       0.6902      2.00000
    368       0.7060      2.00000
    369       0.7122      2.00000
    370       0.7405      2.00000
    371       0.8229      2.00000
    372       0.8968      2.00000
    373       0.9172      2.00000
    374       0.9532      2.00000
    375       0.9810      2.00000
    376       0.9853      2.00000
    377       1.0444      2.00000
    378       1.0657      2.00000
    379       1.0671      2.00000
    380       1.0873      2.00000
    381       1.1112      2.00000
    382       1.1211      2.00000
    383       1.1333      2.00000
    384       1.1681      2.00000
    385       1.1953      2.00000
    386       1.2109      2.00000
    387       1.2174      2.00000
    388       1.2363      2.00000
    389       1.2473      2.00000
    390       1.2621      2.00000
    391       1.2702      2.00000
    392       1.2813      2.00000
    393       1.2951      2.00000
    394       1.3165      2.00000
    395       1.3203      2.00000
    396       1.3271      2.00000
    397       1.3478      2.00000
    398       1.3681      2.00000
    399       1.3921      2.00000
    400       1.4021      2.00000
    401       1.4071      2.00000
    402       1.4229      2.00000
    403       1.4409      2.00000
    404       1.4517      2.00000
    405       1.4593      2.00000
    406       1.4596      2.00000
    407       1.4841      2.00000
    408       1.4986      2.00000
    409       1.5068      2.00000
    410       1.5147      2.00000
    411       1.5557      2.00000
    412       1.5594      2.00000
    413       1.5818      2.00000
    414       1.5849      2.00000
    415       1.6000      2.00000
    416       1.6144      2.00000
    417       1.6239      2.00000
    418       1.6445      2.00000
    419       1.6766      2.00000
    420       1.7072      2.00000
    421       1.7219      2.00000
    422       1.7418      2.00000
    423       1.7467      2.00000
    424       1.7598      2.00000
    425       1.7671      2.00000
    426       1.7978      2.00000
    427       1.8282      2.00000
    428       1.8819      2.00000
    429       1.9217      2.00000
    430       1.9326      2.00000
    431       1.9938      2.00000
    432       2.0284      2.00000
    433       7.6126      0.00000
    434       7.9576      0.00000
    435       8.0494      0.00000
    436       8.1076      0.00000
    437       8.1916      0.00000
    438       8.2181      0.00000
    439       8.2925      0.00000
    440       8.3913      0.00000
    441       8.4105      0.00000
    442       8.4514      0.00000
    443       8.4769      0.00000
    444       8.5129      0.00000
    445       8.5441      0.00000
    446       8.5987      0.00000
    447       8.6069      0.00000
    448       8.6458      0.00000
    449       8.6526      0.00000
    450       8.6724      0.00000
    451       8.7013      0.00000
    452       8.7513      0.00000
    453       8.7705      0.00000
    454       8.8011      0.00000
    455       8.8063      0.00000
    456       8.8204      0.00000
    457       8.8478      0.00000
    458       8.8655      0.00000
    459       8.8875      0.00000
    460       8.9161      0.00000
    461       8.9211      0.00000
    462       8.9686      0.00000
    463       8.9874      0.00000
    464       9.0001      0.00000
    465       9.0178      0.00000
    466       9.0540      0.00000
    467       9.0787      0.00000
    468       9.0880      0.00000
    469       9.1094      0.00000
    470       9.1219      0.00000
    471       9.1494      0.00000
    472       9.1517      0.00000
    473       9.1606      0.00000
    474       9.1721      0.00000
    475       9.2025      0.00000
    476       9.2123      0.00000
    477       9.2423      0.00000
    478       9.2525      0.00000
    479       9.2620      0.00000
    480       9.2794      0.00000
    481       9.2888      0.00000
    482       9.2910      0.00000
    483       9.3060      0.00000
    484       9.3276      0.00000
    485       9.3450      0.00000
    486       9.3587      0.00000
    487       9.3632      0.00000
    488       9.3814      0.00000
    489       9.3913      0.00000
    490       9.4086      0.00000
    491       9.4301      0.00000
    492       9.4382      0.00000
    493       9.4472      0.00000
    494       9.4655      0.00000
    495       9.4977      0.00000
    496       9.5020      0.00000
    497       9.5196      0.00000
    498       9.5379      0.00000
    499       9.5426      0.00000
    500       9.5665      0.00000
    501       9.5759      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5969      0.00000
    505       9.6166      0.00000
    506       9.6316      0.00000
    507       9.6474      0.00000
    508       9.6593      0.00000
    509       9.6703      0.00000
    510       9.6768      0.00000
    511       9.6914      0.00000
    512       9.7031      0.00000
    513       9.7108      0.00000
    514       9.7361      0.00000
    515       9.7503      0.00000
    516       9.7601      0.00000
    517       9.7923      0.00000
    518       9.8093      0.00000
    519       9.8195      0.00000
    520       9.8319      0.00000
    521       9.8508      0.00000
    522       9.8687      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3683      2.00000
      2     -36.2195      2.00000
      3     -36.1964      2.00000
      4     -36.1614      2.00000
      5     -36.1466      2.00000
      6     -36.0857      2.00000
      7     -36.0609      2.00000
      8     -36.0278      2.00000
      9     -35.9755      2.00000
     10     -35.9554      2.00000
     11     -35.9188      2.00000
     12     -35.8776      2.00000
     13     -35.8536      2.00000
     14     -35.8438      2.00000
     15     -35.8218      2.00000
     16     -35.8134      2.00000
     17     -35.7598      2.00000
     18     -35.7368      2.00000
     19     -35.6858      2.00000
     20     -35.6604      2.00000
     21     -35.6493      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5010      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6531      2.00000
     32     -18.5399      2.00000
     33     -18.5318      2.00000
     34     -18.4251      2.00000
     35     -18.3790      2.00000
     36     -18.3196      2.00000
     37     -18.2568      2.00000
     38     -18.2510      2.00000
     39     -18.1978      2.00000
     40     -18.1670      2.00000
     41     -18.0977      2.00000
     42     -18.0842      2.00000
     43     -18.0658      2.00000
     44     -18.0555      2.00000
     45     -18.0287      2.00000
     46     -18.0032      2.00000
     47     -17.9762      2.00000
     48     -17.9274      2.00000
     49     -17.8653      2.00000
     50     -17.6054      2.00000
     51     -17.5747      2.00000
     52     -17.5172      2.00000
     53     -17.4986      2.00000
     54     -17.4442      2.00000
     55     -17.4235      2.00000
     56     -17.4133      2.00000
     57     -17.4076      2.00000
     58     -17.3615      2.00000
     59     -17.3565      2.00000
     60     -17.3272      2.00000
     61     -17.3174      2.00000
     62     -17.2946      2.00000
     63     -17.2639      2.00000
     64     -17.2529      2.00000
     65     -17.2366      2.00000
     66     -17.2210      2.00000
     67     -17.2130      2.00000
     68     -17.2063      2.00000
     69     -17.1983      2.00000
     70     -17.1630      2.00000
     71     -17.1513      2.00000
     72     -17.1424      2.00000
     73     -17.1354      2.00000
     74     -17.1216      2.00000
     75     -17.1191      2.00000
     76     -17.1097      2.00000
     77     -17.0955      2.00000
     78     -17.0897      2.00000
     79     -17.0759      2.00000
     80     -17.0672      2.00000
     81     -17.0444      2.00000
     82     -17.0390      2.00000
     83     -17.0310      2.00000
     84     -17.0186      2.00000
     85     -17.0054      2.00000
     86     -17.0001      2.00000
     87     -16.9914      2.00000
     88     -16.9803      2.00000
     89     -16.9680      2.00000
     90     -16.9641      2.00000
     91     -16.9482      2.00000
     92     -16.9463      2.00000
     93     -16.9337      2.00000
     94     -16.9255      2.00000
     95     -16.9132      2.00000
     96     -16.8956      2.00000
     97     -16.8913      2.00000
     98     -16.8850      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8434      2.00000
    102     -16.8417      2.00000
    103     -16.8366      2.00000
    104     -16.8268      2.00000
    105     -16.8163      2.00000
    106     -16.8108      2.00000
    107     -16.7970      2.00000
    108     -16.7730      2.00000
    109     -16.7665      2.00000
    110     -16.7534      2.00000
    111     -16.7486      2.00000
    112     -16.7430      2.00000
    113     -16.7327      2.00000
    114     -16.7209      2.00000
    115     -16.7148      2.00000
    116     -16.7096      2.00000
    117     -16.7037      2.00000
    118     -16.6938      2.00000
    119     -16.6765      2.00000
    120     -16.6525      2.00000
    121     -16.6392      2.00000
    122     -16.6276      2.00000
    123     -16.6161      2.00000
    124     -16.6052      2.00000
    125     -16.5958      2.00000
    126     -16.5917      2.00000
    127     -16.5851      2.00000
    128     -16.5680      2.00000
    129     -16.5552      2.00000
    130     -16.5529      2.00000
    131     -16.5366      2.00000
    132     -16.5138      2.00000
    133     -16.4931      2.00000
    134     -16.4705      2.00000
    135     -16.4431      2.00000
    136     -16.4104      2.00000
    137     -16.3995      2.00000
    138     -16.3850      2.00000
    139     -16.3557      2.00000
    140     -15.7273      2.00000
    141     -15.6799      2.00000
    142     -15.6664      2.00000
    143     -15.6111      2.00000
    144     -15.5542      2.00000
    145     -15.5067      2.00000
    146     -15.4917      2.00000
    147     -15.4883      2.00000
    148     -15.4482      2.00000
    149     -15.4326      2.00000
    150     -15.4268      2.00000
    151     -15.3862      2.00000
    152     -15.3612      2.00000
    153     -15.3587      2.00000
    154     -15.3442      2.00000
    155     -15.3346      2.00000
    156     -15.3142      2.00000
    157     -15.2845      2.00000
    158     -15.2775      2.00000
    159     -15.2625      2.00000
    160     -15.2291      2.00000
    161     -15.2145      2.00000
    162     -15.2123      2.00000
    163     -15.1938      2.00000
    164     -15.1873      2.00000
    165     -15.1841      2.00000
    166     -15.1612      2.00000
    167     -15.1533      2.00000
    168     -15.1435      2.00000
    169     -15.1228      2.00000
    170     -15.1162      2.00000
    171     -15.1068      2.00000
    172     -15.0848      2.00000
    173     -15.0665      2.00000
    174     -15.0632      2.00000
    175     -15.0572      2.00000
    176     -15.0557      2.00000
    177     -15.0167      2.00000
    178     -15.0151      2.00000
    179     -15.0070      2.00000
    180     -14.9769      2.00000
    181     -14.9667      2.00000
    182     -14.9535      2.00000
    183     -14.9436      2.00000
    184     -14.9219      2.00000
    185     -14.9034      2.00000
    186     -14.9022      2.00000
    187     -14.8801      2.00000
    188     -14.8612      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8033      2.00000
    192     -14.7819      2.00000
    193     -14.7725      2.00000
    194     -14.7455      2.00000
    195     -14.6426      2.00000
    196     -14.6317      2.00000
    197     -14.5260      2.00000
    198     -14.4751      2.00000
    199      -6.1973      2.00000
    200      -5.3659      2.00000
    201      -5.2763      2.00000
    202      -5.2112      2.00000
    203      -5.1309      2.00000
    204      -5.0459      2.00000
    205      -5.0197      2.00000
    206      -4.9976      2.00000
    207      -4.9459      2.00000
    208      -4.9199      2.00000
    209      -4.9100      2.00000
    210      -4.8183      2.00000
    211      -4.8025      2.00000
    212      -4.7801      2.00000
    213      -4.7088      2.00000
    214      -4.6877      2.00000
    215      -4.6690      2.00000
    216      -4.6177      2.00000
    217      -4.5489      2.00000
    218      -3.5584      2.00000
    219      -3.4033      2.00000
    220      -3.2914      2.00000
    221      -3.2580      2.00000
    222      -3.1878      2.00000
    223      -3.1513      2.00000
    224      -3.1349      2.00000
    225      -3.1119      2.00000
    226      -3.0728      2.00000
    227      -3.0371      2.00000
    228      -3.0105      2.00000
    229      -2.9776      2.00000
    230      -2.9681      2.00000
    231      -2.9650      2.00000
    232      -2.9557      2.00000
    233      -2.9176      2.00000
    234      -2.8855      2.00000
    235      -2.8781      2.00000
    236      -2.8317      2.00000
    237      -2.8072      2.00000
    238      -2.7940      2.00000
    239      -2.7684      2.00000
    240      -2.7580      2.00000
    241      -2.7411      2.00000
    242      -2.7227      2.00000
    243      -2.7151      2.00000
    244      -2.7054      2.00000
    245      -2.6885      2.00000
    246      -2.6833      2.00000
    247      -2.6613      2.00000
    248      -2.6401      2.00000
    249      -2.6282      2.00000
    250      -2.5988      2.00000
    251      -2.5826      2.00000
    252      -2.5517      2.00000
    253      -2.5377      2.00000
    254      -2.5307      2.00000
    255      -2.5069      2.00000
    256      -2.4966      2.00000
    257      -2.4857      2.00000
    258      -2.4521      2.00000
    259      -2.4192      2.00000
    260      -2.4021      2.00000
    261      -2.3879      2.00000
    262      -2.3696      2.00000
    263      -2.3666      2.00000
    264      -2.3337      2.00000
    265      -2.2950      2.00000
    266      -2.2839      2.00000
    267      -2.2784      2.00000
    268      -2.2359      2.00000
    269      -2.2261      2.00000
    270      -2.2169      2.00000
    271      -2.1742      2.00000
    272      -2.1461      2.00000
    273      -2.1236      2.00000
    274      -2.1013      2.00000
    275      -2.0665      2.00000
    276      -1.9477      2.00000
    277      -1.6342      2.00000
    278      -1.2416      2.00000
    279      -1.1897      2.00000
    280      -1.1070      2.00000
    281      -1.0832      2.00000
    282      -1.0218      2.00000
    283      -0.9638      2.00000
    284      -0.9456      2.00000
    285      -0.9241      2.00000
    286      -0.8666      2.00000
    287      -0.8473      2.00000
    288      -0.8158      2.00000
    289      -0.8100      2.00000
    290      -0.7870      2.00000
    291      -0.7651      2.00000
    292      -0.7356      2.00000
    293      -0.7220      2.00000
    294      -0.7089      2.00000
    295      -0.6931      2.00000
    296      -0.6816      2.00000
    297      -0.6449      2.00000
    298      -0.6203      2.00000
    299      -0.6183      2.00000
    300      -0.6044      2.00000
    301      -0.5764      2.00000
    302      -0.5666      2.00000
    303      -0.5556      2.00000
    304      -0.5294      2.00000
    305      -0.5252      2.00000
    306      -0.4883      2.00000
    307      -0.4697      2.00000
    308      -0.4649      2.00000
    309      -0.4573      2.00000
    310      -0.4301      2.00000
    311      -0.4102      2.00000
    312      -0.4022      2.00000
    313      -0.3676      2.00000
    314      -0.3633      2.00000
    315      -0.3505      2.00000
    316      -0.3335      2.00000
    317      -0.3225      2.00000
    318      -0.3143      2.00000
    319      -0.2975      2.00000
    320      -0.2786      2.00000
    321      -0.2754      2.00000
    322      -0.2440      2.00000
    323      -0.2409      2.00000
    324      -0.2381      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1555      2.00000
    329      -0.1375      2.00000
    330      -0.1366      2.00000
    331      -0.1314      2.00000
    332      -0.1167      2.00000
    333      -0.0730      2.00000
    334      -0.0594      2.00000
    335      -0.0357      2.00000
    336      -0.0209      2.00000
    337      -0.0040      2.00000
    338       0.0008      2.00000
    339       0.0270      2.00000
    340       0.0416      2.00000
    341       0.0612      2.00000
    342       0.0757      2.00000
    343       0.0879      2.00000
    344       0.1275      2.00000
    345       0.1576      2.00000
    346       0.1752      2.00000
    347       0.1777      2.00000
    348       0.2063      2.00000
    349       0.2231      2.00000
    350       0.2382      2.00000
    351       0.2541      2.00000
    352       0.2725      2.00000
    353       0.3021      2.00000
    354       0.3207      2.00000
    355       0.3305      2.00000
    356       0.3659      2.00000
    357       0.3918      2.00000
    358       0.4159      2.00000
    359       0.4392      2.00000
    360       0.4622      2.00000
    361       0.4832      2.00000
    362       0.5078      2.00000
    363       0.5321      2.00000
    364       0.5670      2.00000
    365       0.6240      2.00000
    366       0.6748      2.00000
    367       0.6853      2.00000
    368       0.7060      2.00000
    369       0.7085      2.00000
    370       0.7699      2.00000
    371       0.8248      2.00000
    372       0.8756      2.00000
    373       0.9250      2.00000
    374       0.9635      2.00000
    375       0.9907      2.00000
    376       1.0116      2.00000
    377       1.0421      2.00000
    378       1.0581      2.00000
    379       1.0786      2.00000
    380       1.0863      2.00000
    381       1.1159      2.00000
    382       1.1199      2.00000
    383       1.1370      2.00000
    384       1.1627      2.00000
    385       1.1866      2.00000
    386       1.1975      2.00000
    387       1.2151      2.00000
    388       1.2344      2.00000
    389       1.2567      2.00000
    390       1.2626      2.00000
    391       1.2739      2.00000
    392       1.2849      2.00000
    393       1.2916      2.00000
    394       1.3149      2.00000
    395       1.3274      2.00000
    396       1.3383      2.00000
    397       1.3573      2.00000
    398       1.3729      2.00000
    399       1.3971      2.00000
    400       1.4000      2.00000
    401       1.4083      2.00000
    402       1.4195      2.00000
    403       1.4310      2.00000
    404       1.4426      2.00000
    405       1.4627      2.00000
    406       1.4731      2.00000
    407       1.4775      2.00000
    408       1.4863      2.00000
    409       1.4955      2.00000
    410       1.5034      2.00000
    411       1.5443      2.00000
    412       1.5549      2.00000
    413       1.5727      2.00000
    414       1.5841      2.00000
    415       1.5982      2.00000
    416       1.6163      2.00000
    417       1.6271      2.00000
    418       1.6692      2.00000
    419       1.6777      2.00000
    420       1.7123      2.00000
    421       1.7273      2.00000
    422       1.7319      2.00000
    423       1.7438      2.00000
    424       1.7572      2.00000
    425       1.7730      2.00000
    426       1.7990      2.00000
    427       1.8282      2.00000
    428       1.8835      2.00000
    429       1.9162      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0290      2.00000
    433       7.6368      0.00000
    434       7.9540      0.00000
    435       8.0702      0.00000
    436       8.1180      0.00000
    437       8.1590      0.00000
    438       8.1948      0.00000
    439       8.3076      0.00000
    440       8.3934      0.00000
    441       8.4019      0.00000
    442       8.4378      0.00000
    443       8.4670      0.00000
    444       8.4892      0.00000
    445       8.5238      0.00000
    446       8.5719      0.00000
    447       8.6101      0.00000
    448       8.6157      0.00000
    449       8.6476      0.00000
    450       8.7064      0.00000
    451       8.7376      0.00000
    452       8.7721      0.00000
    453       8.7879      0.00000
    454       8.7996      0.00000
    455       8.8146      0.00000
    456       8.8309      0.00000
    457       8.8542      0.00000
    458       8.9016      0.00000
    459       8.9159      0.00000
    460       8.9179      0.00000
    461       8.9469      0.00000
    462       8.9540      0.00000
    463       8.9757      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0448      0.00000
    467       9.0700      0.00000
    468       9.0790      0.00000
    469       9.1034      0.00000
    470       9.1171      0.00000
    471       9.1251      0.00000
    472       9.1401      0.00000
    473       9.1609      0.00000
    474       9.1809      0.00000
    475       9.1943      0.00000
    476       9.2047      0.00000
    477       9.2404      0.00000
    478       9.2433      0.00000
    479       9.2561      0.00000
    480       9.2826      0.00000
    481       9.2858      0.00000
    482       9.2975      0.00000
    483       9.3152      0.00000
    484       9.3302      0.00000
    485       9.3393      0.00000
    486       9.3461      0.00000
    487       9.3597      0.00000
    488       9.3764      0.00000
    489       9.3840      0.00000
    490       9.4063      0.00000
    491       9.4267      0.00000
    492       9.4514      0.00000
    493       9.4593      0.00000
    494       9.4683      0.00000
    495       9.4845      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5272      0.00000
    499       9.5440      0.00000
    500       9.5507      0.00000
    501       9.5715      0.00000
    502       9.5808      0.00000
    503       9.5861      0.00000
    504       9.5959      0.00000
    505       9.6138      0.00000
    506       9.6228      0.00000
    507       9.6410      0.00000
    508       9.6530      0.00000
    509       9.6543      0.00000
    510       9.6727      0.00000
    511       9.6842      0.00000
    512       9.6931      0.00000
    513       9.7136      0.00000
    514       9.7334      0.00000
    515       9.7557      0.00000
    516       9.7745      0.00000
    517       9.7910      0.00000
    518       9.7952      0.00000
    519       9.8020      0.00000
    520       9.8376      0.00000
    521       9.8528      0.00000
    522       9.8561      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3683      2.00000
      2     -36.2195      2.00000
      3     -36.1964      2.00000
      4     -36.1614      2.00000
      5     -36.1466      2.00000
      6     -36.0857      2.00000
      7     -36.0609      2.00000
      8     -36.0278      2.00000
      9     -35.9755      2.00000
     10     -35.9554      2.00000
     11     -35.9188      2.00000
     12     -35.8776      2.00000
     13     -35.8536      2.00000
     14     -35.8438      2.00000
     15     -35.8218      2.00000
     16     -35.8134      2.00000
     17     -35.7598      2.00000
     18     -35.7368      2.00000
     19     -35.6858      2.00000
     20     -35.6604      2.00000
     21     -35.6493      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5010      2.00000
     27     -35.4924      2.00000
     28     -35.4725      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6410      2.00000
     32     -18.5457      2.00000
     33     -18.5273      2.00000
     34     -18.4407      2.00000
     35     -18.3484      2.00000
     36     -18.3207      2.00000
     37     -18.2691      2.00000
     38     -18.2400      2.00000
     39     -18.2017      2.00000
     40     -18.1691      2.00000
     41     -18.1179      2.00000
     42     -18.0845      2.00000
     43     -18.0822      2.00000
     44     -18.0603      2.00000
     45     -18.0295      2.00000
     46     -18.0011      2.00000
     47     -17.9809      2.00000
     48     -17.9271      2.00000
     49     -17.8631      2.00000
     50     -17.6227      2.00000
     51     -17.5414      2.00000
     52     -17.5056      2.00000
     53     -17.4935      2.00000
     54     -17.4835      2.00000
     55     -17.4512      2.00000
     56     -17.3912      2.00000
     57     -17.3711      2.00000
     58     -17.3448      2.00000
     59     -17.3325      2.00000
     60     -17.3219      2.00000
     61     -17.3029      2.00000
     62     -17.2927      2.00000
     63     -17.2788      2.00000
     64     -17.2691      2.00000
     65     -17.2444      2.00000
     66     -17.2349      2.00000
     67     -17.2125      2.00000
     68     -17.2077      2.00000
     69     -17.1934      2.00000
     70     -17.1713      2.00000
     71     -17.1637      2.00000
     72     -17.1434      2.00000
     73     -17.1339      2.00000
     74     -17.1256      2.00000
     75     -17.1118      2.00000
     76     -17.1108      2.00000
     77     -17.0970      2.00000
     78     -17.0767      2.00000
     79     -17.0736      2.00000
     80     -17.0603      2.00000
     81     -17.0523      2.00000
     82     -17.0390      2.00000
     83     -17.0361      2.00000
     84     -17.0183      2.00000
     85     -17.0099      2.00000
     86     -16.9922      2.00000
     87     -16.9851      2.00000
     88     -16.9770      2.00000
     89     -16.9683      2.00000
     90     -16.9622      2.00000
     91     -16.9588      2.00000
     92     -16.9447      2.00000
     93     -16.9401      2.00000
     94     -16.9234      2.00000
     95     -16.9086      2.00000
     96     -16.8997      2.00000
     97     -16.8877      2.00000
     98     -16.8835      2.00000
     99     -16.8717      2.00000
    100     -16.8622      2.00000
    101     -16.8503      2.00000
    102     -16.8436      2.00000
    103     -16.8321      2.00000
    104     -16.8258      2.00000
    105     -16.8202      2.00000
    106     -16.8142      2.00000
    107     -16.7876      2.00000
    108     -16.7742      2.00000
    109     -16.7651      2.00000
    110     -16.7569      2.00000
    111     -16.7456      2.00000
    112     -16.7431      2.00000
    113     -16.7298      2.00000
    114     -16.7218      2.00000
    115     -16.7164      2.00000
    116     -16.7137      2.00000
    117     -16.7083      2.00000
    118     -16.6889      2.00000
    119     -16.6700      2.00000
    120     -16.6414      2.00000
    121     -16.6395      2.00000
    122     -16.6309      2.00000
    123     -16.6173      2.00000
    124     -16.6078      2.00000
    125     -16.5990      2.00000
    126     -16.5876      2.00000
    127     -16.5860      2.00000
    128     -16.5751      2.00000
    129     -16.5531      2.00000
    130     -16.5489      2.00000
    131     -16.5401      2.00000
    132     -16.5170      2.00000
    133     -16.4872      2.00000
    134     -16.4689      2.00000
    135     -16.4486      2.00000
    136     -16.4127      2.00000
    137     -16.3990      2.00000
    138     -16.3809      2.00000
    139     -16.3575      2.00000
    140     -15.7559      2.00000
    141     -15.6774      2.00000
    142     -15.6426      2.00000
    143     -15.6026      2.00000
    144     -15.5567      2.00000
    145     -15.5093      2.00000
    146     -15.4936      2.00000
    147     -15.4846      2.00000
    148     -15.4557      2.00000
    149     -15.4384      2.00000
    150     -15.4044      2.00000
    151     -15.3783      2.00000
    152     -15.3601      2.00000
    153     -15.3469      2.00000
    154     -15.3430      2.00000
    155     -15.3364      2.00000
    156     -15.3160      2.00000
    157     -15.2887      2.00000
    158     -15.2702      2.00000
    159     -15.2602      2.00000
    160     -15.2422      2.00000
    161     -15.2264      2.00000
    162     -15.2132      2.00000
    163     -15.1930      2.00000
    164     -15.1913      2.00000
    165     -15.1861      2.00000
    166     -15.1586      2.00000
    167     -15.1479      2.00000
    168     -15.1450      2.00000
    169     -15.1340      2.00000
    170     -15.1231      2.00000
    171     -15.0965      2.00000
    172     -15.0851      2.00000
    173     -15.0725      2.00000
    174     -15.0613      2.00000
    175     -15.0555      2.00000
    176     -15.0537      2.00000
    177     -15.0209      2.00000
    178     -15.0159      2.00000
    179     -15.0109      2.00000
    180     -14.9770      2.00000
    181     -14.9713      2.00000
    182     -14.9521      2.00000
    183     -14.9375      2.00000
    184     -14.9274      2.00000
    185     -14.9004      2.00000
    186     -14.8970      2.00000
    187     -14.8842      2.00000
    188     -14.8647      2.00000
    189     -14.8425      2.00000
    190     -14.8396      2.00000
    191     -14.8055      2.00000
    192     -14.7803      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6417      2.00000
    196     -14.6312      2.00000
    197     -14.5257      2.00000
    198     -14.4751      2.00000
    199      -6.1906      2.00000
    200      -5.3944      2.00000
    201      -5.2714      2.00000
    202      -5.1772      2.00000
    203      -5.1442      2.00000
    204      -5.0435      2.00000
    205      -5.0151      2.00000
    206      -5.0049      2.00000
    207      -4.9493      2.00000
    208      -4.9203      2.00000
    209      -4.9067      2.00000
    210      -4.8214      2.00000
    211      -4.7952      2.00000
    212      -4.7904      2.00000
    213      -4.7083      2.00000
    214      -4.6907      2.00000
    215      -4.6645      2.00000
    216      -4.6154      2.00000
    217      -4.5483      2.00000
    218      -3.5259      2.00000
    219      -3.3806      2.00000
    220      -3.2992      2.00000
    221      -3.2588      2.00000
    222      -3.1805      2.00000
    223      -3.1502      2.00000
    224      -3.1133      2.00000
    225      -3.0919      2.00000
    226      -3.0666      2.00000
    227      -3.0372      2.00000
    228      -3.0144      2.00000
    229      -2.9999      2.00000
    230      -2.9819      2.00000
    231      -2.9782      2.00000
    232      -2.9497      2.00000
    233      -2.9269      2.00000
    234      -2.8770      2.00000
    235      -2.8602      2.00000
    236      -2.8169      2.00000
    237      -2.8073      2.00000
    238      -2.7727      2.00000
    239      -2.7603      2.00000
    240      -2.7550      2.00000
    241      -2.7412      2.00000
    242      -2.7311      2.00000
    243      -2.7224      2.00000
    244      -2.6947      2.00000
    245      -2.6849      2.00000
    246      -2.6784      2.00000
    247      -2.6509      2.00000
    248      -2.6404      2.00000
    249      -2.6233      2.00000
    250      -2.5934      2.00000
    251      -2.5894      2.00000
    252      -2.5812      2.00000
    253      -2.5504      2.00000
    254      -2.5304      2.00000
    255      -2.5272      2.00000
    256      -2.5123      2.00000
    257      -2.4879      2.00000
    258      -2.4497      2.00000
    259      -2.4295      2.00000
    260      -2.4238      2.00000
    261      -2.4054      2.00000
    262      -2.3841      2.00000
    263      -2.3646      2.00000
    264      -2.3377      2.00000
    265      -2.3267      2.00000
    266      -2.2864      2.00000
    267      -2.2743      2.00000
    268      -2.2449      2.00000
    269      -2.2210      2.00000
    270      -2.2171      2.00000
    271      -2.1789      2.00000
    272      -2.1462      2.00000
    273      -2.1269      2.00000
    274      -2.0971      2.00000
    275      -2.0622      2.00000
    276      -1.9492      2.00000
    277      -1.6338      2.00000
    278      -1.3570      2.00000
    279      -1.2038      2.00000
    280      -1.0936      2.00000
    281      -1.0454      2.00000
    282      -1.0122      2.00000
    283      -0.9833      2.00000
    284      -0.9373      2.00000
    285      -0.9141      2.00000
    286      -0.8556      2.00000
    287      -0.8299      2.00000
    288      -0.8193      2.00000
    289      -0.7928      2.00000
    290      -0.7734      2.00000
    291      -0.7538      2.00000
    292      -0.7381      2.00000
    293      -0.7262      2.00000
    294      -0.7020      2.00000
    295      -0.6835      2.00000
    296      -0.6711      2.00000
    297      -0.6468      2.00000
    298      -0.6414      2.00000
    299      -0.6210      2.00000
    300      -0.6026      2.00000
    301      -0.6001      2.00000
    302      -0.5812      2.00000
    303      -0.5547      2.00000
    304      -0.5357      2.00000
    305      -0.5071      2.00000
    306      -0.4942      2.00000
    307      -0.4707      2.00000
    308      -0.4576      2.00000
    309      -0.4449      2.00000
    310      -0.4396      2.00000
    311      -0.4037      2.00000
    312      -0.3903      2.00000
    313      -0.3648      2.00000
    314      -0.3505      2.00000
    315      -0.3463      2.00000
    316      -0.3297      2.00000
    317      -0.3185      2.00000
    318      -0.3131      2.00000
    319      -0.2993      2.00000
    320      -0.2844      2.00000
    321      -0.2640      2.00000
    322      -0.2470      2.00000
    323      -0.2339      2.00000
    324      -0.2224      2.00000
    325      -0.2184      2.00000
    326      -0.1948      2.00000
    327      -0.1781      2.00000
    328      -0.1618      2.00000
    329      -0.1392      2.00000
    330      -0.1341      2.00000
    331      -0.1204      2.00000
    332      -0.1020      2.00000
    333      -0.0872      2.00000
    334      -0.0692      2.00000
    335      -0.0395      2.00000
    336      -0.0209      2.00000
    337      -0.0119      2.00000
    338       0.0024      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0614      2.00000
    342       0.0910      2.00000
    343       0.0983      2.00000
    344       0.1218      2.00000
    345       0.1472      2.00000
    346       0.1806      2.00000
    347       0.1906      2.00000
    348       0.2020      2.00000
    349       0.2159      2.00000
    350       0.2387      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2983      2.00000
    354       0.3242      2.00000
    355       0.3303      2.00000
    356       0.3711      2.00000
    357       0.3905      2.00000
    358       0.4186      2.00000
    359       0.4361      2.00000
    360       0.4657      2.00000
    361       0.4831      2.00000
    362       0.5101      2.00000
    363       0.5316      2.00000
    364       0.5649      2.00000
    365       0.6227      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7035      2.00000
    369       0.7167      2.00000
    370       0.7944      2.00000
    371       0.8495      2.00000
    372       0.8878      2.00000
    373       0.9208      2.00000
    374       0.9332      2.00000
    375       0.9693      2.00000
    376       1.0034      2.00000
    377       1.0514      2.00000
    378       1.0744      2.00000
    379       1.0891      2.00000
    380       1.0935      2.00000
    381       1.0962      2.00000
    382       1.1128      2.00000
    383       1.1205      2.00000
    384       1.1457      2.00000
    385       1.1893      2.00000
    386       1.1946      2.00000
    387       1.2174      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2673      2.00000
    391       1.2738      2.00000
    392       1.2879      2.00000
    393       1.3063      2.00000
    394       1.3216      2.00000
    395       1.3268      2.00000
    396       1.3290      2.00000
    397       1.3447      2.00000
    398       1.3628      2.00000
    399       1.3862      2.00000
    400       1.3970      2.00000
    401       1.4059      2.00000
    402       1.4095      2.00000
    403       1.4354      2.00000
    404       1.4425      2.00000
    405       1.4669      2.00000
    406       1.4745      2.00000
    407       1.4825      2.00000
    408       1.4867      2.00000
    409       1.5075      2.00000
    410       1.5150      2.00000
    411       1.5568      2.00000
    412       1.5640      2.00000
    413       1.5746      2.00000
    414       1.5860      2.00000
    415       1.5960      2.00000
    416       1.6185      2.00000
    417       1.6284      2.00000
    418       1.6467      2.00000
    419       1.6787      2.00000
    420       1.7083      2.00000
    421       1.7164      2.00000
    422       1.7301      2.00000
    423       1.7479      2.00000
    424       1.7623      2.00000
    425       1.7726      2.00000
    426       1.7974      2.00000
    427       1.8237      2.00000
    428       1.8878      2.00000
    429       1.9196      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0260      2.00000
    433       7.5770      0.00000
    434       7.9532      0.00000
    435       8.0346      0.00000
    436       8.1134      0.00000
    437       8.1485      0.00000
    438       8.1736      0.00000
    439       8.3372      0.00000
    440       8.3587      0.00000
    441       8.4076      0.00000
    442       8.4265      0.00000
    443       8.4933      0.00000
    444       8.5110      0.00000
    445       8.5327      0.00000
    446       8.5775      0.00000
    447       8.6365      0.00000
    448       8.6485      0.00000
    449       8.6632      0.00000
    450       8.6736      0.00000
    451       8.7391      0.00000
    452       8.7508      0.00000
    453       8.7650      0.00000
    454       8.8003      0.00000
    455       8.8237      0.00000
    456       8.8277      0.00000
    457       8.8499      0.00000
    458       8.8730      0.00000
    459       8.9167      0.00000
    460       8.9254      0.00000
    461       8.9521      0.00000
    462       8.9766      0.00000
    463       8.9855      0.00000
    464       9.0053      0.00000
    465       9.0239      0.00000
    466       9.0449      0.00000
    467       9.0621      0.00000
    468       9.0956      0.00000
    469       9.0979      0.00000
    470       9.1230      0.00000
    471       9.1419      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1854      0.00000
    475       9.1960      0.00000
    476       9.2187      0.00000
    477       9.2303      0.00000
    478       9.2428      0.00000
    479       9.2652      0.00000
    480       9.2809      0.00000
    481       9.2898      0.00000
    482       9.2963      0.00000
    483       9.3061      0.00000
    484       9.3217      0.00000
    485       9.3316      0.00000
    486       9.3559      0.00000
    487       9.3707      0.00000
    488       9.3766      0.00000
    489       9.4019      0.00000
    490       9.4247      0.00000
    491       9.4268      0.00000
    492       9.4348      0.00000
    493       9.4500      0.00000
    494       9.4668      0.00000
    495       9.4842      0.00000
    496       9.5018      0.00000
    497       9.5239      0.00000
    498       9.5341      0.00000
    499       9.5489      0.00000
    500       9.5636      0.00000
    501       9.5666      0.00000
    502       9.5732      0.00000
    503       9.5877      0.00000
    504       9.6088      0.00000
    505       9.6140      0.00000
    506       9.6345      0.00000
    507       9.6579      0.00000
    508       9.6650      0.00000
    509       9.6725      0.00000
    510       9.6813      0.00000
    511       9.7007      0.00000
    512       9.7210      0.00000
    513       9.7307      0.00000
    514       9.7427      0.00000
    515       9.7455      0.00000
    516       9.7630      0.00000
    517       9.7756      0.00000
    518       9.8017      0.00000
    519       9.8161      0.00000
    520       9.8363      0.00000
    521       9.8496      0.00000
    522       9.8506      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.23687-16737.67241-15832.53589    29.91199    22.60655     6.47139
  Hartree  5547.95053  5651.02999  6121.53823    10.69971    18.74050     6.77485
  E(xc)   -4053.92716 -4053.10575 -4048.89755     0.22276     0.13368     0.03126
  Local   -1860.60382 -2161.07027 -3502.91385   -29.50188   -43.89025   -14.14878
  n-local -2182.68876 -2181.16297 -2199.57295     1.04047     0.18108     0.31298
  augment  1164.26930  1162.44348  1166.38669    -0.88834     0.21712     0.02689
  Kinetic 15136.77342 15103.99790 15082.21014   -15.97267     2.04279     0.22942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.55988   -51.63654   -49.88170    -4.48795     0.03147    -0.30198
  in kB     -47.48539   -50.49398   -48.77797    -4.38865     0.03077    -0.29530
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.417E+01 0.100E+03   -.112E+03 0.529E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   -.633E-05 -.829E-04 -.286E-04
   0.102E+03 0.294E+01 0.106E+03   -.121E+03 0.429E+01 -.133E+03   0.195E+02 -.723E+01 0.268E+02   0.423E-04 0.164E-03 -.342E-04
   0.105E+03 0.723E+01 0.901E+02   -.122E+03 0.246E+01 -.116E+03   0.170E+02 -.969E+01 0.264E+02   0.276E-04 -.595E-04 0.106E-03
   -.909E+02 0.149E+01 -.961E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   -.555E-04 0.855E-04 -.160E-03
   -.108E+03 -.704E+01 -.111E+03   0.126E+03 -.165E+01 0.139E+03   -.176E+02 0.869E+01 -.282E+02   -.794E-04 -.311E-04 0.322E-03
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.917E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.639E-04 -.111E-03 -.105E-03
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.673E+00 0.199E+02 0.267E+02   0.575E-04 0.271E-04 -.704E-06
   -.650E+02 0.859E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.335E+01 0.210E+02 0.267E+02   0.310E-04 0.681E-04 -.577E-04
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.190E-01 0.207E+02 0.248E+02   0.526E-04 0.243E-04 0.992E-04
   0.458E+02 -.772E+02 -.891E+02   -.442E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   0.764E-04 -.293E-05 -.163E-03
   0.703E+02 -.911E+02 -.110E+03   -.732E+02 0.112E+03 0.137E+03   0.289E+01 -.207E+02 -.273E+02   0.104E-03 -.548E-04 0.332E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.816E+00 -.198E+02 -.273E+02   0.126E-03 -.240E-04 -.114E-03
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.737E-04 0.510E-04 -.369E-04
   -.440E+02 -.900E+02 0.102E+03   0.614E+02 0.102E+03 -.129E+03   -.174E+02 -.117E+02 0.268E+02   -.541E-04 -.131E-03 -.134E-03
   -.507E+02 -.923E+02 0.972E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.105E+02 0.251E+02   -.917E-04 0.321E-04 0.148E-03
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.828E+01 -.268E+02   0.366E-04 0.108E-04 -.117E-03
   0.567E+02 0.856E+02 -.118E+03   -.727E+02 -.983E+02 0.143E+03   0.160E+02 0.127E+02 -.249E+02   0.353E-04 0.244E-03 0.291E-03
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.962E+01 -.274E+02   -.599E-04 0.132E-03 -.819E-04
   -.928E+02 -.365E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.934E+01 0.272E+02   -.376E-04 0.843E-05 -.563E-04
   -.890E+02 0.638E+01 0.968E+02   0.107E+03 -.163E+02 -.125E+03   -.175E+02 0.996E+01 0.281E+02   -.356E-04 0.722E-05 0.214E-03
   -.917E+02 -.164E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   -.842E-04 -.129E-03 -.260E-03
   0.874E+02 -.113E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   -.933E-05 -.111E-04 0.616E-04
   0.851E+02 -.389E+01 -.926E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   0.270E-04 0.120E-03 0.829E-04
   0.878E+02 0.648E+00 -.991E+02   -.105E+03 0.993E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   -.348E-05 -.111E-03 -.174E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.531E+00 -.200E+02 0.273E+02   0.793E-04 -.270E-04 -.103E-03
   0.518E+02 -.734E+02 0.928E+02   -.518E+02 0.927E+02 -.121E+03   0.340E-01 -.193E+02 0.283E+02   0.977E-04 0.472E-04 0.264E-03
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.157E+00 -.195E+02 0.267E+02   0.152E-03 -.442E-04 -.253E-03
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   0.498E-04 0.237E-04 0.593E-04
   -.508E+02 0.760E+02 -.841E+02   0.487E+02 -.949E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   0.270E-04 0.939E-06 0.108E-03
   -.454E+02 0.701E+02 -.993E+02   0.448E+02 -.894E+02 0.128E+03   0.655E+00 0.193E+02 -.284E+02   0.612E-04 0.447E-04 -.189E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   -.201E-04 0.551E-04 0.475E-04
   0.511E+02 0.574E+02 0.914E+02   -.685E+02 -.619E+02 -.120E+03   0.174E+02 0.455E+01 0.288E+02   0.501E-04 0.198E-04 0.159E-03
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.267E+02   -.855E-04 0.162E-03 -.268E-03
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.863E+01 -.271E+02   -.475E-04 0.871E-05 -.609E-05
   -.466E+02 -.611E+02 -.106E+03   0.632E+02 0.686E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   -.366E-04 0.241E-04 0.203E-03
   -.404E+02 -.734E+02 -.984E+02   0.580E+02 0.812E+02 0.127E+03   -.176E+02 -.783E+01 -.283E+02   -.910E-04 0.604E-04 -.183E-03
   -.654E+02 -.238E+02 0.602E+00   0.912E+02 0.429E+02 -.520E+00   -.258E+02 -.191E+02 -.818E-01   0.704E-04 0.810E-04 0.128E-04
   -.672E+02 -.232E+02 0.264E+01   0.928E+02 0.434E+02 -.222E+01   -.256E+02 -.203E+02 -.411E+00   0.731E-04 -.149E-03 0.491E-05
   -.741E+02 -.195E+02 0.994E+01   0.100E+03 0.377E+02 -.105E+02   -.262E+02 -.182E+02 0.557E+00   0.440E-04 0.104E-03 -.458E-04
   0.668E+02 0.234E+02 0.255E+01   -.927E+02 -.420E+02 -.261E+01   0.260E+02 0.187E+02 0.558E-01   0.569E-04 -.869E-04 -.111E-03
   0.781E+02 0.173E+02 -.256E+01   -.102E+03 -.387E+02 0.223E+01   0.240E+02 0.214E+02 0.331E+00   -.101E-05 -.112E-03 0.344E-03
   0.615E+02 0.239E+02 -.603E+00   -.872E+02 -.431E+02 0.982E+00   0.257E+02 0.192E+02 -.378E+00   0.904E-04 0.868E-04 -.184E-03
   0.521E+02 -.410E+02 -.127E+01   -.816E+02 0.537E+02 0.140E+01   0.295E+02 -.127E+02 -.134E+00   -.899E-04 0.148E-04 -.148E-04
   0.534E+02 -.390E+02 0.253E+01   -.832E+02 0.516E+02 -.284E+01   0.298E+02 -.126E+02 0.307E+00   0.742E-05 -.149E-03 -.169E-04
   0.516E+02 -.415E+02 -.484E-01   -.806E+02 0.551E+02 0.903E+00   0.291E+02 -.137E+02 -.854E+00   -.835E-04 -.765E-06 -.232E-04
   -.512E+02 0.447E+02 0.130E+01   0.803E+02 -.575E+02 -.185E+01   -.291E+02 0.128E+02 0.543E+00   -.512E-04 -.101E-04 -.132E-04
   -.559E+02 0.227E+02 -.790E+01   0.863E+02 -.344E+02 0.785E+01   -.303E+02 0.117E+02 0.573E-01   0.151E-04 -.292E-04 0.234E-03
   -.517E+02 0.438E+02 0.143E+01   0.812E+02 -.564E+02 -.133E+01   -.295E+02 0.127E+02 -.984E-01   -.822E-04 0.705E-04 -.169E-03
   0.107E+02 0.666E+02 0.432E-01   -.696E+01 -.985E+02 0.574E-01   -.378E+01 0.319E+02 -.100E+00   0.582E-04 -.774E-04 -.208E-04
   -.555E+01 0.662E+02 -.524E+01   0.109E+02 -.985E+02 0.620E+01   -.536E+01 0.323E+02 -.961E+00   0.382E-04 0.112E-03 -.319E-05
   0.178E+02 0.700E+02 -.413E+01   -.146E+02 -.102E+03 0.513E+01   -.319E+01 0.317E+02 -.101E+01   0.594E-04 -.802E-04 -.200E-04
   -.935E+01 -.682E+02 -.163E+01   0.571E+01 0.100E+03 0.172E+01   0.364E+01 -.319E+02 -.862E-01   0.240E-04 0.396E-04 -.354E-04
   0.128E+02 -.573E+02 -.328E+01   -.197E+02 0.886E+02 0.292E+01   0.683E+01 -.313E+02 0.360E+00   -.303E-04 0.551E-05 0.283E-03
   -.952E+01 -.669E+02 0.330E+01   0.566E+01 0.988E+02 -.334E+01   0.386E+01 -.319E+02 0.346E-01   0.416E-04 -.103E-03 -.180E-03
   -.857E+02 0.131E+02 0.216E+01   0.114E+03 0.172E+01 -.283E+01   -.285E+02 -.148E+02 0.667E+00   0.613E-04 -.635E-04 0.525E-04
   -.786E+02 0.711E+01 0.190E+02   0.106E+03 0.857E+01 -.222E+02   -.276E+02 -.157E+02 0.320E+01   -.974E-04 0.666E-04 -.149E-04
   -.874E+02 0.127E+02 -.374E+01   0.116E+03 0.217E+01 0.384E+01   -.289E+02 -.148E+02 -.953E-01   0.235E-04 -.146E-03 -.114E-03
   0.841E+02 -.136E+02 0.277E+01   -.113E+03 -.127E+01 -.349E+01   0.285E+02 0.149E+02 0.725E+00   0.483E-04 0.274E-04 -.128E-03
   0.702E+02 0.698E+01 0.791E+00   -.969E+02 -.235E+02 -.107E+01   0.267E+02 0.166E+02 0.284E+00   -.919E-04 -.542E-04 0.472E-03
   0.854E+02 -.127E+02 0.678E+01   -.114E+03 -.215E+01 -.758E+01   0.283E+02 0.149E+02 0.797E+00   0.508E-04 -.158E-03 -.211E-03
   0.320E+02 -.810E+02 0.426E+01   -.590E+02 0.983E+02 -.517E+01   0.270E+02 -.172E+02 0.911E+00   0.714E-04 0.307E-04 0.449E-04
   0.415E+02 -.740E+02 0.893E+01   -.692E+02 0.905E+02 -.114E+02   0.277E+02 -.165E+02 0.245E+01   0.645E-04 -.222E-03 -.314E-04
   0.322E+02 -.847E+02 0.517E+01   -.594E+02 0.102E+03 -.602E+01   0.273E+02 -.177E+02 0.847E+00   0.132E-03 0.660E-04 -.796E-04
   -.351E+02 0.833E+02 0.206E+01   0.623E+02 -.101E+03 -.257E+01   -.272E+02 0.176E+02 0.511E+00   0.649E-04 -.847E-04 -.123E-03
   -.565E+02 0.573E+02 -.192E+02   0.847E+02 -.712E+02 0.210E+02   -.282E+02 0.138E+02 -.181E+01   0.141E-03 -.600E-04 0.459E-03
   -.316E+02 0.806E+02 0.256E+01   0.586E+02 -.979E+02 -.269E+01   -.270E+02 0.173E+02 0.130E+00   0.851E-04 0.121E-03 -.207E-03
   0.557E+02 0.674E+02 0.228E+01   -.571E+02 -.995E+02 -.311E+01   0.141E+01 0.321E+02 0.824E+00   -.774E-04 0.475E-04 0.577E-04
   0.574E+02 0.684E+02 0.103E+02   -.593E+02 -.100E+03 -.116E+02   0.192E+01 0.320E+02 0.128E+01   -.999E-04 0.127E-04 -.106E-04
   0.629E+02 0.685E+02 0.986E+01   -.651E+02 -.101E+03 -.114E+02   0.220E+01 0.321E+02 0.150E+01   -.122E-03 0.102E-03 -.121E-03
   -.547E+02 -.671E+02 0.462E+01   0.562E+02 0.991E+02 -.580E+01   -.147E+01 -.320E+02 0.118E+01   -.674E-04 -.918E-04 -.124E-03
   -.451E+02 -.626E+02 -.314E+02   0.459E+02 0.942E+02 0.379E+02   -.791E+00 -.316E+02 -.643E+01   -.104E-03 -.563E-04 0.408E-03
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.993E+02 -.923E+00   -.136E+01 -.320E+02 -.997E-01   -.125E-03 0.801E-04 -.198E-03
   -.134E+00 0.179E+00 0.302E+02   0.102E+00 -.556E-01 -.631E+02   0.325E-01 -.123E+00 0.329E+02   -.197E-04 0.203E-04 0.110E-03
   -.206E+02 -.439E+02 0.319E+02   0.321E+02 0.700E+02 -.473E+02   -.114E+02 -.261E+02 0.154E+02   -.160E-03 -.227E-03 0.401E-03
   -.115E+00 0.170E+01 0.493E+02   -.358E+00 -.219E+01 -.818E+02   0.472E+00 0.493E+00 0.324E+02   -.237E-04 -.821E-05 0.587E-04
   0.388E-01 -.238E+01 0.226E+02   0.325E+00 0.341E+01 -.556E+02   -.363E+00 -.103E+01 0.330E+02   0.877E-06 0.148E-03 -.370E-03
   0.307E+02 0.687E+02 -.517E+02   -.425E+02 -.974E+02 0.665E+02   0.117E+02 0.287E+02 -.148E+02   -.192E-03 -.322E-03 -.212E-03
   0.957E-02 0.280E+00 0.300E+02   -.268E+00 -.552E+00 -.628E+02   0.258E+00 0.272E+00 0.328E+02   -.288E-04 -.289E-04 -.127E-03
   0.106E+03 0.452E+02 0.252E+01   -.104E+03 -.460E+02 -.254E+01   -.194E+01 0.818E+00 0.167E-01   -.899E-04 0.147E-03 0.779E-04
   0.114E+03 0.614E+02 0.139E+02   -.111E+03 -.607E+02 -.142E+02   -.270E+01 -.686E+00 0.229E+00   0.128E-03 0.251E-03 0.851E-05
   0.115E+03 0.347E+02 0.426E+02   -.113E+03 -.360E+02 -.410E+02   -.191E+01 0.132E+01 -.159E+01   -.149E-03 0.234E-03 -.192E-03
   -.105E+03 -.444E+02 -.298E+01   0.104E+03 0.452E+02 0.262E+01   0.189E+01 -.842E+00 0.366E+00   -.112E-03 0.126E-05 -.297E-03
   -.124E+03 -.601E+02 -.818E+01   0.121E+03 0.593E+02 0.919E+01   0.309E+01 0.791E+00 -.101E+01   -.144E-03 0.208E-04 0.643E-03
   -.107E+03 -.484E+02 0.107E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.442E+00   -.207E-03 0.568E-04 -.313E-03
   -.965E+02 0.704E+02 0.289E+01   0.962E+02 -.683E+02 -.290E+01   0.330E+00 -.211E+01 0.166E-01   -.630E-04 -.939E-04 -.312E-05
   -.101E+03 0.612E+02 0.545E+01   0.995E+02 -.593E+02 -.618E+01   0.102E+01 -.198E+01 0.729E+00   -.106E-03 0.218E-03 0.135E-04
   -.102E+03 0.713E+02 0.266E+02   0.102E+03 -.693E+02 -.257E+02   0.150E-01 -.201E+01 -.954E+00   -.165E-03 -.191E-03 -.740E-04
   0.932E+02 -.756E+02 -.326E+01   -.929E+02 0.735E+02 0.283E+01   -.262E+00 0.215E+01 0.426E+00   0.598E-04 0.147E-03 -.144E-03
   0.109E+03 -.472E+02 -.174E+02   -.107E+03 0.452E+02 0.175E+02   -.220E+01 0.204E+01 -.115E+00   0.591E-04 0.532E-04 0.509E-03
   0.928E+02 -.689E+02 0.114E+02   -.925E+02 0.668E+02 -.110E+02   -.347E+00 0.207E+01 -.423E+00   0.531E-04 -.252E-03 -.289E-03
   -.103E+02 -.118E+03 0.370E+01   0.866E+01 0.116E+03 -.370E+01   0.160E+01 0.132E+01 0.209E-02   0.132E-03 -.205E-04 -.260E-04
   0.193E+02 -.116E+03 -.192E+01   -.196E+02 0.113E+03 0.112E+01   0.360E+00 0.215E+01 0.803E+00   0.115E-03 0.590E-05 0.321E-04
   -.143E+02 -.124E+03 0.289E+02   0.124E+02 0.122E+03 -.281E+02   0.184E+01 0.120E+01 -.748E+00   0.249E-03 -.413E-04 -.563E-04
   0.106E+02 0.118E+03 -.653E+01   -.894E+01 -.116E+03 0.606E+01   -.167E+01 -.137E+01 0.476E+00   0.459E-04 0.124E-03 -.941E-04
   -.543E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.954E+00 -.259E+01 -.484E+00   0.253E-04 0.419E-04 0.501E-03
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.482E+00   0.770E-04 0.116E-03 -.300E-03
   -.756E+01 0.355E+01 -.555E+02   0.766E+01 -.357E+01 0.552E+02   -.103E+00 0.186E-01 0.303E+00   0.814E-04 -.174E-03 -.307E-03
   0.185E+01 0.201E+02 -.460E+02   -.158E+01 -.201E+02 0.464E+02   -.274E+00 -.840E-02 -.435E+00   -.234E-04 -.472E-04 0.642E-03
   0.121E+00 0.308E+01 -.492E+02   -.738E-01 -.301E+01 0.495E+02   -.463E-01 -.639E-01 -.287E+00   0.168E-04 0.262E-04 -.135E-03
   0.115E+02 0.666E+01 0.444E+02   -.114E+02 -.643E+01 -.449E+02   -.147E+00 -.231E+00 0.597E+00   -.813E-04 -.109E-03 -.645E-04
   0.929E+01 -.137E+02 0.523E+02   -.955E+01 0.136E+02 -.516E+02   0.262E+00 0.728E-01 -.717E+00   -.119E-04 -.692E-04 0.272E-03
   0.108E+01 -.504E+00 0.545E+02   -.104E+01 0.481E+00 -.546E+02   -.441E-01 0.231E-01 0.193E-01   0.417E-04 0.310E-04 -.660E-05
   0.352E+01 -.347E+00 -.622E+02   -.344E+01 0.315E+00 0.619E+02   -.861E-01 0.328E-01 0.324E+00   0.306E-04 -.215E-04 0.265E-04
   0.709E+01 -.189E+02 -.557E+02   -.755E+01 0.187E+02 0.554E+02   0.459E+00 0.196E+00 0.263E+00   -.115E-03 -.190E-03 0.249E-03
   0.203E+01 0.424E+01 -.310E+02   -.193E+01 -.411E+01 0.321E+02   -.108E+00 -.130E+00 -.107E+01   0.677E-04 0.370E-04 -.492E-03
   -.599E+01 0.217E+01 0.437E+02   0.593E+01 -.217E+01 -.442E+02   0.694E-01 -.503E-02 0.561E+00   0.192E-04 -.533E-04 -.130E-03
   -.133E+02 -.914E+01 0.254E+02   0.131E+02 0.857E+01 -.265E+02   0.228E+00 0.571E+00 0.113E+01   0.628E-04 -.186E-03 0.526E-03
   0.331E+01 0.343E+01 0.730E+02   -.319E+01 -.336E+01 -.723E+02   -.123E+00 -.708E-01 -.671E+00   -.900E-05 0.459E-04 -.503E-03
   0.103E+02 0.412E+02 0.995E+00   -.113E+02 -.404E+02 -.891E+00   0.997E+00 -.740E+00 -.103E+00   0.569E-04 -.144E-03 0.181E-04
   0.693E+01 0.352E+02 0.668E+01   -.812E+01 -.348E+02 -.655E+01   0.119E+01 -.405E+00 -.129E+00   -.191E-04 0.284E-03 0.554E-05
   0.112E+02 0.426E+02 -.164E+01   -.122E+02 -.417E+02 0.213E+01   0.103E+01 -.953E+00 -.489E+00   0.130E-03 -.291E-03 -.115E-03
   -.848E+01 -.417E+02 0.191E+01   0.952E+01 0.409E+02 -.199E+01   -.105E+01 0.834E+00 0.790E-01   0.835E-05 0.524E-04 -.745E-04
   -.140E+02 -.319E+02 -.240E+01   0.158E+02 0.309E+02 0.235E+01   -.175E+01 0.104E+01 0.444E-01   -.739E-04 0.567E-04 0.441E-03
   -.859E+01 -.416E+02 0.327E+01   0.966E+01 0.409E+02 -.297E+01   -.107E+01 0.767E+00 -.298E+00   -.161E-06 -.220E-03 -.179E-03
   -.412E+02 -.131E+02 0.163E+01   0.411E+02 0.118E+02 -.153E+01   0.152E+00 0.130E+01 -.977E-01   0.739E-04 0.818E-04 0.333E-04
   -.438E+02 -.644E+01 0.629E+01   0.438E+02 0.554E+01 -.645E+01   0.179E-01 0.905E+00 0.159E+00   0.266E-04 -.137E-03 -.192E-04
   -.461E+02 -.176E+02 0.520E+00   0.455E+02 0.161E+02 0.124E+00   0.555E+00 0.147E+01 -.643E+00   0.155E-03 0.201E-03 -.866E-04
   0.425E+02 0.143E+02 0.392E+01   -.421E+02 -.130E+02 -.409E+01   -.345E+00 -.127E+01 0.178E+00   0.118E-03 -.936E-04 -.179E-03
   0.464E+02 0.504E+00 -.715E+01   -.464E+02 0.150E+01 0.692E+01   0.184E-01 -.200E+01 0.231E+00   0.108E-03 -.413E-04 0.502E-03
   0.402E+02 0.121E+02 0.293E+01   -.401E+02 -.108E+02 -.264E+01   -.132E+00 -.128E+01 -.284E+00   0.181E-03 0.962E-04 -.193E-03
   0.316E+02 -.285E+02 0.332E+00   -.305E+02 0.290E+02 -.228E+00   -.113E+01 -.508E+00 -.103E+00   -.118E-03 0.637E-04 0.431E-05
   0.250E+02 -.235E+02 -.324E+00   -.244E+02 0.242E+02 -.536E+00   -.514E+00 -.704E+00 0.861E+00   -.124E-03 -.370E-03 -.402E-04
   0.326E+02 -.279E+02 0.398E+01   -.315E+02 0.283E+02 -.337E+01   -.112E+01 -.399E+00 -.615E+00   -.286E-03 0.886E-04 -.682E-04
   -.309E+02 0.279E+02 -.606E-01   0.297E+02 -.284E+02 -.910E-01   0.123E+01 0.553E+00 0.151E+00   -.948E-04 0.812E-05 -.227E-04
   -.170E+02 0.179E+02 -.165E+02   0.167E+02 -.182E+02 0.148E+02   0.273E+00 0.210E+00 0.171E+01   -.877E-04 -.144E-04 0.210E-03
   -.306E+02 0.295E+02 0.302E+01   0.294E+02 -.301E+02 -.263E+01   0.116E+01 0.525E+00 -.394E+00   -.137E-03 0.183E-03 -.152E-03
   0.827E+00 0.100E+01 -.779E+02   -.914E+00 -.123E+01 0.857E+02   0.870E-01 0.230E+00 -.783E+01   0.173E-06 0.319E-04 -.544E-05
   -.123E+02 -.209E+02 -.339E+02   0.143E+02 0.260E+02 0.372E+02   -.209E+01 -.508E+01 -.335E+01   0.149E-05 0.174E-04 0.340E-04
   -.327E+00 -.370E+00 -.755E+02   0.378E+00 0.430E+00 0.834E+02   -.504E-01 -.591E-01 -.785E+01   -.472E-05 -.329E-05 -.250E-04
   -.125E-01 0.342E+00 -.750E+02   0.139E-01 -.371E+00 0.828E+02   -.716E-03 0.295E-01 -.786E+01   -.305E-05 0.706E-05 0.158E-05
   -.157E+01 -.656E+01 0.514E+02   0.174E+01 0.718E+01 -.581E+02   -.175E+00 -.639E+00 0.665E+01   -.888E-05 -.649E-05 0.566E-04
   -.764E+00 -.404E+00 -.713E+02   0.853E+00 0.482E+00 0.792E+02   -.878E-01 -.778E-01 -.787E+01   -.623E-05 -.557E-05 -.390E-04
   0.199E+02 0.418E+02 -.323E+02   -.226E+02 -.481E+02 0.358E+02   0.271E+01 0.628E+01 -.345E+01   0.117E-04 0.602E-04 0.296E-04
 -----------------------------------------------------------------------------------------------
   -.237E+00 -.136E+01 -.979E+02   -.149E-12 0.853E-13 0.206E-12   0.240E+00 0.136E+01 0.979E+02   -.134E-03 -.466E-03 0.216E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84572      0.68217      0.43311         0.000725      0.000895      0.000570
      2.71842      0.59486      7.40916        -0.002104      0.000470      0.000162
      2.89442      0.69385     14.24630        -0.001460     -0.000460      0.001148
      1.87326      7.54385      6.39520         0.001701      0.001620      0.000585
      1.99854      7.58377     13.29033         0.001473      0.001162     -0.000584
      1.86967      7.54926     20.22115        -0.000285      0.000325      0.000751
      7.54973      2.10938      0.43809         0.001165      0.000560      0.000786
      7.62593      2.08275      7.38487         0.003907     -0.000824      0.001338
      7.48981      2.11059     14.26850         0.001040     -0.001389      0.001788
     -2.65611      6.12056      6.36946         0.000890      0.000334     -0.000775
     -2.85115      6.21923     13.26108        -0.002361      0.000929     -0.000245
     -2.70316      6.13164     20.21442         0.000235      0.000858      0.000181
      3.94397      5.47243      0.44117         0.000261      0.001094      0.000508
      3.97408      5.55313      7.38279         0.000821     -0.002855     -0.000528
      3.95471      5.47417     14.28722        -0.000734      0.002645      0.001002
      0.82631      2.87781      6.41857         0.000458      0.002548      0.000518
      0.77743      2.42945     13.07236        -0.000475     -0.007225     -0.003771
      0.82399      2.83820     20.20045         0.000372     -0.000428     -0.000269
      1.94210      7.59638      3.89603         0.000529      0.001948      0.000578
      1.97757      7.55610     10.79718        -0.009316     -0.004358     -0.000839
      1.94669      7.58714     17.72278         0.000754      0.000623      0.000483
      2.90607      0.72443      2.93495         0.000968      0.000995      0.000073
      2.96424      0.74914      9.88841        -0.001573     -0.000416      0.000442
      2.87799      0.72507     16.75159         0.000960      0.000822     -0.000265
     -2.74325      6.14568      3.87357         0.002244      0.000592     -0.000461
     -2.73630      6.12941     10.77729         0.006219     -0.003965     -0.000106
     -2.75054      6.13889     17.71198         0.000124      0.000198     -0.000197
      7.46744      2.15060      2.93839         0.000286      0.001469      0.000469
      7.36769      2.22595      9.86043         0.001677     -0.000713      0.001217
      7.47835      2.18220     16.76602        -0.002132      0.001490      0.000590
      0.82779      2.76834      3.91252         0.000384      0.000701      0.000092
      0.86171      3.00635     10.65759         0.000891      0.001571     -0.002032
      0.82664      2.82855     17.69490         0.000231      0.000761     -0.000268
      3.95435      5.38448      2.94220         0.000766      0.000763      0.000183
      3.94389      5.44717      9.88407        -0.000507      0.000844     -0.001817
      3.94164      5.32096     16.78290        -0.000257     -0.002209     -0.000087
     -0.83992      4.02070      1.68566         0.000779      0.000974      0.000390
     -0.89400      4.07703      8.60385        -0.000151      0.000850      0.001649
     -0.82086      4.00303     15.45107         0.001345     -0.000566      0.000768
      5.62172      4.25908      5.13485         0.001250      0.000804     -0.000603
      5.69104      4.17963     12.04635         0.000150     -0.000145     -0.000960
      5.62559      4.24279     18.97164         0.000628      0.000832      0.000641
      1.71004      5.52077      1.69286         0.000269      0.001401      0.000779
      1.72098      5.56296      8.60354         0.000548      0.000176     -0.001390
      1.71257      5.55168     15.52238        -0.001167      0.001859      0.001202
      3.05999      2.72457      5.15632         0.000048      0.001373      0.000184
      3.06910      2.69604     11.99274        -0.000288      0.000614     -0.000772
      3.06397      2.74478     18.94865        -0.000124      0.000836     -0.000172
     -0.85699      6.99234      1.68276         0.000875      0.000506      0.000259
     -0.84811      6.98421      8.63725         0.000260      0.002088     -0.000867
     -0.86848      6.99475     15.51912        -0.001022     -0.001302      0.001093
      5.65190      1.28830      5.15185         0.001164      0.001722      0.001419
      5.65612      1.25489     12.03704        -0.000686      0.000256     -0.000717
      5.63955      1.28094     18.95655         0.000092     -0.000184      0.000614
      5.02903      1.03170      1.64351         0.000508      0.001010      0.000198
      4.98863      1.04142      8.46576        -0.001172      0.002155     -0.000562
      5.03869      1.03004     15.50185        -0.000333     -0.000259     -0.000863
     -0.24775      7.25126      5.10349         0.000897      0.001739      0.001505
     -0.16012      7.19236     12.06030        -0.003088      0.001141      0.006514
     -0.24659      7.24024     18.91390        -0.000099      0.000269     -0.000027
      6.15128      3.83441      1.63382         0.000548      0.000991     -0.000283
      6.12229      3.84149      8.44809         0.000978     -0.001329      0.000508
      6.15387      3.86801     15.45663         0.000324      0.000502     -0.001932
     -1.36548      4.41305      5.08883         0.001612      0.000366      0.000426
     -1.34889      4.52869     12.13083         0.000271     -0.002212      0.004904
     -1.36867      4.43245     18.94196         0.000435      0.000347      0.000869
      3.15276      3.40035      1.64165         0.000256      0.001176      0.000224
      3.16569      3.44910      8.54597         0.000028     -0.002191      0.000776
      3.09859      3.39443     15.41073        -0.001173      0.000874     -0.002646
      1.62447      4.85208      5.10185         0.000739      0.001536     -0.000880
      1.60445      4.75105     12.28534        -0.001834     -0.002379      0.002921
      1.61512      4.86293     18.94561        -0.000047      0.000875      0.000605
      4.77757      8.26797      1.91493         0.000467      0.000777      0.000325
      4.72189      8.19957      9.13432        -0.001009     -0.003393     -0.001547
      4.76580      8.26510     15.85988        -0.000401      0.000046      0.000759
      4.78033      8.25760      5.36400         0.001029      0.000864      0.000982
      0.06520      0.21351     11.82933        -0.004972     -0.006792     -0.006052
      4.77659      8.26470     19.16367         0.000067      0.000203     -0.000475
      1.19379      2.06699      1.66299         0.000376      0.000729      0.000260
      1.18348      2.03984      8.56413        -0.000732      0.001242     -0.000899
      1.16883      2.02041     15.51450        -0.000380     -0.000505     -0.000717
      3.57683      6.19717      5.10146         0.000638      0.001160     -0.000035
      3.55864      6.13163     12.12459        -0.001780     -0.000427     -0.000463
      3.57398      6.19078     18.96698         0.000320      0.000103      0.000162
      2.38599      8.27054      1.66331         0.000580      0.000985      0.000556
      7.09677      0.02668      8.54193        -0.001881     -0.000164      0.001271
      7.18680      0.01003     15.54626        -0.000108     -0.000212      0.000415
     -2.38625      8.26818      5.09159         0.000763      0.000871      0.000074
     -2.17725      8.24425     12.05116        -0.002940     -0.000030      0.000543
     -2.37738      8.26971     18.95988         0.000169      0.000784      0.000375
      5.96983      6.19685      1.65787         0.000378      0.000886      0.000275
     -3.43615      6.18282      8.51450         0.003444     -0.001364      0.000261
      5.94204      6.22446     15.53688        -0.000473      0.000363      0.000079
      8.35740      2.05358      5.09716         0.000543      0.000600      0.000420
      7.98349      2.26456     12.05062         0.000372     -0.002066      0.001437
      8.35378      2.07100     18.96248        -0.000031      0.000288      0.000434
      0.01576      5.51623      6.83679         0.000765      0.000432      0.000495
      0.00809      5.58084     13.85700        -0.000612     -0.000528      0.001648
      0.00294      5.52280     20.69482         0.000555      0.001045      0.000575
      4.75583      2.79109      6.78608        -0.000042      0.003022     -0.000030
      4.74201      2.73410     13.78559        -0.000645     -0.000123     -0.000877
      4.77195      2.75019     20.66567        -0.000076      0.000666      0.000071
      4.78072      2.75505      3.38192         0.000907      0.000948      0.000210
      4.75775      2.74647     10.25551         0.000250      0.000089      0.000212
      4.77466      2.78418     17.25586         0.000200      0.000491     -0.000049
     -0.00308      5.51653      3.37092         0.000292      0.001650      0.000508
      0.05037      5.44778     10.30868        -0.000176      0.002307      0.001472
     -0.00301      5.49259     17.24494        -0.000256     -0.000138      0.001153
      3.67643      0.25009      1.67284         0.000255      0.002256      0.000314
      3.65630      0.23560      8.59321        -0.001129     -0.001137     -0.000175
      3.68306      0.25628     15.51721        -0.002049      0.002454      0.001488
      1.10747      8.02757      5.13091         0.000835      0.001947      0.001099
      1.17606      8.00239     12.04536        -0.003116     -0.001397     -0.001215
      1.10588      8.02230     18.95650         0.000056      0.001884      0.000813
      7.50265      3.05078      1.67300         0.000723      0.000437      0.000350
      7.47955      3.07871      8.56313         0.002279      0.000484      0.001825
      7.49145      3.06735     15.49825        -0.000966     -0.002251      0.001127
     -2.70692      5.21037      5.10990         0.000707      0.001298      0.000532
     -2.73758      5.25478     12.05398         0.000711     -0.001636     -0.002126
     -2.72069      5.21562     18.96337        -0.000916     -0.000357      0.000942
      3.15540      4.96245      1.67882         0.001076      0.000749      0.000486
      3.16918      5.01237      8.59294         0.001733      0.003651     -0.000142
      3.14086      4.95259     15.50921         0.001787      0.000159      0.000334
      1.61492      3.28993      5.14275         0.001524      0.001351     -0.000381
      1.61061      3.21875     11.99617         0.000735     -0.001141     -0.001468
      1.61680      3.29991     18.95084         0.000769     -0.000775     -0.000076
      4.76955      8.22898      6.34138         0.000846     -0.000115     -0.003075
      0.39955      1.04182     12.32552        -0.004228     -0.009818     -0.010494
     -4.76895      8.27225     20.14244         0.000261      0.000429      0.000599
      4.77780      8.26421      2.89318         0.000609      0.000852      0.001467
      0.10350      0.33694     10.81680        -0.005559     -0.011153     -0.010507
     -4.77493      8.27529     16.83935         0.000183      0.000587      0.002691
      4.37494      7.38913      9.57319        -0.003428     -0.011642     -0.005230
 -----------------------------------------------------------------------------------
    total drift:                                0.002380      0.003677     -0.006033


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70461143 eV

  energy  without entropy=     -941.70461143  energy(sigma->0) =     -941.70461143
 
 d Force = 0.9270659E-05[ 0.693E-05, 0.116E-04]  d Energy = 0.9332885E-05-0.622E-07
 d Force =-0.5223845E-02[-0.524E-02,-0.521E-02]  d Ewald  =-0.5223845E-02 0.248E-09


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.55988     -4.48795     -0.30198
     -4.48795    -51.63654      0.03147
     -0.30198      0.03147    -49.88170
  FORCES: max atom, RMS     0.016300    0.003417
  FORCE total and by dimension    0.039412    0.011642
  Stress total and by dimension   86.908258   51.636537
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.749E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6800
 eigenvalue spectrum of G is  0.3466  1.0134


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


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

 real space projection operators:
  total allocation   :      61459.05 KBytes
  max/ min on nodes  :       5759.98       4792.57

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    6.82: real time    6.85


----------------------------------------- Iteration   41(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.5171960E-04  (-0.1184964E-02)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841717 magnetization 

 Broyden mixing:
  rms(total) = 0.21275E-02    rms(broyden)= 0.21125E-02
  rms(prec ) = 0.21677E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.98707399
  -Hartree energ DENC   =    -17320.50999309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94289635
  PAW double counting   =    101777.93130266  -101774.48816547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66203014
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70466320 eV

  energy without entropy =     -941.70466320  energy(sigma->0) =     -941.70466320


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




----------------------------------------- Iteration   41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4164
 total energy-change (2. order) :-0.2651229E-04  (-0.2943084E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841607 magnetization 

 Broyden mixing:
  rms(total) = 0.10287E-02    rms(broyden)= 0.10251E-02
  rms(prec ) = 0.10730E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9318
  0.9318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.98707399
  -Hartree energ DENC   =    -17320.51088411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94298049
  PAW double counting   =    101777.96096964  -101774.51783837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66124384
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70468971 eV

  energy without entropy =     -941.70468971  energy(sigma->0) =     -941.70468971


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




----------------------------------------- Iteration   41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3804
 total energy-change (2. order) : 0.1979846E-05  (-0.8480915E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841662 magnetization 

 Broyden mixing:
  rms(total) = 0.65976E-03    rms(broyden)= 0.65932E-03
  rms(prec ) = 0.68990E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6703
  1.0328  2.3078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.98707399
  -Hartree energ DENC   =    -17320.50994408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94293822
  PAW double counting   =    101777.96733599  -101774.52422655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66211780
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70468773 eV

  energy without entropy =     -941.70468773  energy(sigma->0) =     -941.70468773


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




----------------------------------------- Iteration   41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.62: real time    0.62
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.98

 eigenvalue-minimisations  :  3332
 total energy-change (2. order) : 0.4082394E-06  (-0.6002618E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841662 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.98707399
  -Hartree energ DENC   =    -17320.50914877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94292748
  PAW double counting   =    101777.96402047  -101774.52096586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66284713
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70468732 eV

  energy without entropy =     -941.70468732  energy(sigma->0) =     -941.70468732


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




 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 -71.2508       2 -71.6410       3 -71.5776       4 -71.3779       5 -71.7980
       6 -71.2406       7 -71.2391       8 -71.6271       9 -71.6103      10 -71.4176
      11 -71.7465      12 -71.2555      13 -71.2531      14 -71.5253      15 -71.5877
      16 -71.3834      17 -72.0722      18 -71.2389      19 -71.3377      20 -71.8019
      21 -71.3051      22 -71.2377      23 -71.6532      24 -71.4478      25 -71.3514
      26 -71.7174      27 -71.3149      28 -71.2280      29 -71.7145      30 -71.4315
      31 -71.3388      32 -71.7465      33 -71.3171      34 -71.2400      35 -71.7294
      36 -71.4487      37 -71.4662      38 -71.8191      39 -71.7828      40 -71.6162
      41 -72.0380      42 -71.5172      43 -71.4723      44 -71.7563      45 -71.7432
      46 -71.6226      47 -71.9628      48 -71.5130      49 -71.4712      50 -71.8235
      51 -71.7725      52 -71.5918      53 -72.1140      54 -71.5003      55 -71.4471
      56 -71.8757      57 -71.7094      58 -71.5666      59 -72.1242      60 -71.4860
      61 -71.4420      62 -71.8310      63 -71.6982      64 -71.5634      65 -72.0456
      66 -71.4966      67 -71.4528      68 -71.7815      69 -71.7342      70 -71.5794
      71 -72.0400      72 -71.4910      73 -70.9229      74 -71.5005      75 -71.0875
      76 -71.0889      77 -73.3971      78 -70.9729      79 -44.3501      80 -44.9486
      81 -44.6947      82 -44.4528      83 -45.2545      84 -44.3770      85 -44.3188
      86 -44.7500      87 -44.5227      88 -44.4660      89 -44.9460      90 -44.3793
      91 -44.3208      92 -44.8318      93 -44.5343      94 -44.4529      95 -45.0749
      96 -44.3678      97 -44.8672      98 -44.8935      99 -44.6453     100 -44.7202
     101 -45.0312     102 -44.5666     103 -44.7144     104 -45.0855     105 -44.8099
     106 -44.6208     107 -45.0486     108 -44.7252     109 -86.2862     110 -86.6774
     111 -86.5528     112 -86.4020     113 -86.8784     114 -86.3194     115 -86.2811
     116 -86.6722     117 -86.5624     118 -86.4205     119 -86.8116     120 -86.3305
     121 -86.2895     122 -86.6423     123 -86.5613     124 -86.4189     125 -86.8955
     126 -86.3271     127 -35.8457     128 -36.6922     129 -35.6910     130 -35.6504
     131 -36.2490     132 -35.7143     133 -36.2227
 
 
 
 E-fermi :   2.2559     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3682      2.00000
      2     -36.2193      2.00000
      3     -36.1961      2.00000
      4     -36.1618      2.00000
      5     -36.1466      2.00000
      6     -36.0857      2.00000
      7     -36.0611      2.00000
      8     -36.0273      2.00000
      9     -35.9757      2.00000
     10     -35.9556      2.00000
     11     -35.9192      2.00000
     12     -35.8775      2.00000
     13     -35.8535      2.00000
     14     -35.8435      2.00000
     15     -35.8218      2.00000
     16     -35.8134      2.00000
     17     -35.7597      2.00000
     18     -35.7368      2.00000
     19     -35.6859      2.00000
     20     -35.6603      2.00000
     21     -35.6492      2.00000
     22     -35.5900      2.00000
     23     -35.5779      2.00000
     24     -35.5762      2.00000
     25     -35.5040      2.00000
     26     -35.5011      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6250      2.00000
     32     -18.5519      2.00000
     33     -18.5349      2.00000
     34     -18.4083      2.00000
     35     -18.3705      2.00000
     36     -18.2973      2.00000
     37     -18.2739      2.00000
     38     -18.2349      2.00000
     39     -18.2330      2.00000
     40     -18.1564      2.00000
     41     -18.1347      2.00000
     42     -18.0879      2.00000
     43     -18.0757      2.00000
     44     -18.0671      2.00000
     45     -18.0112      2.00000
     46     -18.0047      2.00000
     47     -17.9805      2.00000
     48     -17.8987      2.00000
     49     -17.8957      2.00000
     50     -17.6696      2.00000
     51     -17.5607      2.00000
     52     -17.5158      2.00000
     53     -17.5051      2.00000
     54     -17.4724      2.00000
     55     -17.4299      2.00000
     56     -17.4109      2.00000
     57     -17.3944      2.00000
     58     -17.3579      2.00000
     59     -17.3413      2.00000
     60     -17.3189      2.00000
     61     -17.2984      2.00000
     62     -17.2940      2.00000
     63     -17.2820      2.00000
     64     -17.2622      2.00000
     65     -17.2428      2.00000
     66     -17.2357      2.00000
     67     -17.1962      2.00000
     68     -17.1790      2.00000
     69     -17.1743      2.00000
     70     -17.1624      2.00000
     71     -17.1559      2.00000
     72     -17.1496      2.00000
     73     -17.1405      2.00000
     74     -17.1342      2.00000
     75     -17.1184      2.00000
     76     -17.1039      2.00000
     77     -17.0873      2.00000
     78     -17.0798      2.00000
     79     -17.0607      2.00000
     80     -17.0558      2.00000
     81     -17.0515      2.00000
     82     -17.0290      2.00000
     83     -17.0117      2.00000
     84     -17.0114      2.00000
     85     -17.0072      2.00000
     86     -16.9883      2.00000
     87     -16.9804      2.00000
     88     -16.9773      2.00000
     89     -16.9655      2.00000
     90     -16.9631      2.00000
     91     -16.9558      2.00000
     92     -16.9456      2.00000
     93     -16.9410      2.00000
     94     -16.9293      2.00000
     95     -16.9120      2.00000
     96     -16.9026      2.00000
     97     -16.8850      2.00000
     98     -16.8776      2.00000
     99     -16.8710      2.00000
    100     -16.8588      2.00000
    101     -16.8457      2.00000
    102     -16.8422      2.00000
    103     -16.8310      2.00000
    104     -16.8276      2.00000
    105     -16.8179      2.00000
    106     -16.8100      2.00000
    107     -16.8021      2.00000
    108     -16.7889      2.00000
    109     -16.7808      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7386      2.00000
    113     -16.7173      2.00000
    114     -16.7156      2.00000
    115     -16.7133      2.00000
    116     -16.7076      2.00000
    117     -16.6935      2.00000
    118     -16.6908      2.00000
    119     -16.6738      2.00000
    120     -16.6613      2.00000
    121     -16.6463      2.00000
    122     -16.6330      2.00000
    123     -16.6132      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5896      2.00000
    127     -16.5796      2.00000
    128     -16.5761      2.00000
    129     -16.5558      2.00000
    130     -16.5541      2.00000
    131     -16.5401      2.00000
    132     -16.5020      2.00000
    133     -16.5002      2.00000
    134     -16.4688      2.00000
    135     -16.4310      2.00000
    136     -16.4306      2.00000
    137     -16.4132      2.00000
    138     -16.3658      2.00000
    139     -16.3573      2.00000
    140     -15.7478      2.00000
    141     -15.6807      2.00000
    142     -15.6695      2.00000
    143     -15.6370      2.00000
    144     -15.5587      2.00000
    145     -15.5037      2.00000
    146     -15.4704      2.00000
    147     -15.4626      2.00000
    148     -15.4398      2.00000
    149     -15.4379      2.00000
    150     -15.4126      2.00000
    151     -15.3828      2.00000
    152     -15.3508      2.00000
    153     -15.3476      2.00000
    154     -15.3455      2.00000
    155     -15.3342      2.00000
    156     -15.3277      2.00000
    157     -15.2937      2.00000
    158     -15.2733      2.00000
    159     -15.2674      2.00000
    160     -15.2379      2.00000
    161     -15.2068      2.00000
    162     -15.1934      2.00000
    163     -15.1902      2.00000
    164     -15.1853      2.00000
    165     -15.1830      2.00000
    166     -15.1624      2.00000
    167     -15.1458      2.00000
    168     -15.1342      2.00000
    169     -15.1279      2.00000
    170     -15.1190      2.00000
    171     -15.1024      2.00000
    172     -15.0997      2.00000
    173     -15.0783      2.00000
    174     -15.0704      2.00000
    175     -15.0699      2.00000
    176     -15.0218      2.00000
    177     -15.0068      2.00000
    178     -15.0049      2.00000
    179     -14.9858      2.00000
    180     -14.9765      2.00000
    181     -14.9726      2.00000
    182     -14.9432      2.00000
    183     -14.9387      2.00000
    184     -14.9331      2.00000
    185     -14.9293      2.00000
    186     -14.9039      2.00000
    187     -14.8792      2.00000
    188     -14.8727      2.00000
    189     -14.8417      2.00000
    190     -14.8392      2.00000
    191     -14.8373      2.00000
    192     -14.7763      2.00000
    193     -14.7719      2.00000
    194     -14.7566      2.00000
    195     -14.6567      2.00000
    196     -14.6415      2.00000
    197     -14.5368      2.00000
    198     -14.4707      2.00000
    199      -6.1891      2.00000
    200      -5.4863      2.00000
    201      -5.2167      2.00000
    202      -5.1763      2.00000
    203      -5.1630      2.00000
    204      -5.1038      2.00000
    205      -5.0172      2.00000
    206      -4.9980      2.00000
    207      -4.9576      2.00000
    208      -4.9084      2.00000
    209      -4.8971      2.00000
    210      -4.8267      2.00000
    211      -4.7770      2.00000
    212      -4.7624      2.00000
    213      -4.6779      2.00000
    214      -4.6713      2.00000
    215      -4.6573      2.00000
    216      -4.6039      2.00000
    217      -4.6025      2.00000
    218      -3.3589      2.00000
    219      -3.3204      2.00000
    220      -3.2831      2.00000
    221      -3.2366      2.00000
    222      -3.1513      2.00000
    223      -3.1007      2.00000
    224      -3.0836      2.00000
    225      -3.0532      2.00000
    226      -3.0512      2.00000
    227      -2.9799      2.00000
    228      -2.9667      2.00000
    229      -2.9568      2.00000
    230      -2.9287      2.00000
    231      -2.9171      2.00000
    232      -2.8985      2.00000
    233      -2.8753      2.00000
    234      -2.8577      2.00000
    235      -2.8524      2.00000
    236      -2.8344      2.00000
    237      -2.8121      2.00000
    238      -2.7974      2.00000
    239      -2.7843      2.00000
    240      -2.7755      2.00000
    241      -2.7657      2.00000
    242      -2.7516      2.00000
    243      -2.7285      2.00000
    244      -2.7115      2.00000
    245      -2.6758      2.00000
    246      -2.6601      2.00000
    247      -2.6439      2.00000
    248      -2.6381      2.00000
    249      -2.6262      2.00000
    250      -2.6173      2.00000
    251      -2.5993      2.00000
    252      -2.5936      2.00000
    253      -2.5503      2.00000
    254      -2.5265      2.00000
    255      -2.5156      2.00000
    256      -2.5116      2.00000
    257      -2.4941      2.00000
    258      -2.4752      2.00000
    259      -2.4626      2.00000
    260      -2.4536      2.00000
    261      -2.3982      2.00000
    262      -2.3836      2.00000
    263      -2.3721      2.00000
    264      -2.3584      2.00000
    265      -2.3528      2.00000
    266      -2.3256      2.00000
    267      -2.3075      2.00000
    268      -2.2946      2.00000
    269      -2.2877      2.00000
    270      -2.2088      2.00000
    271      -2.2041      2.00000
    272      -2.1985      2.00000
    273      -2.1786      2.00000
    274      -2.1747      2.00000
    275      -2.1725      2.00000
    276      -1.9473      2.00000
    277      -1.6403      2.00000
    278      -1.3338      2.00000
    279      -1.2592      2.00000
    280      -1.2419      2.00000
    281      -1.0770      2.00000
    282      -1.0636      2.00000
    283      -1.0099      2.00000
    284      -0.9573      2.00000
    285      -0.9196      2.00000
    286      -0.9152      2.00000
    287      -0.8834      2.00000
    288      -0.8658      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7606      2.00000
    292      -0.7505      2.00000
    293      -0.7173      2.00000
    294      -0.7123      2.00000
    295      -0.6770      2.00000
    296      -0.6503      2.00000
    297      -0.6422      2.00000
    298      -0.6261      2.00000
    299      -0.6085      2.00000
    300      -0.5888      2.00000
    301      -0.5740      2.00000
    302      -0.5643      2.00000
    303      -0.5542      2.00000
    304      -0.5365      2.00000
    305      -0.5184      2.00000
    306      -0.4948      2.00000
    307      -0.4547      2.00000
    308      -0.4363      2.00000
    309      -0.4127      2.00000
    310      -0.4062      2.00000
    311      -0.4016      2.00000
    312      -0.3899      2.00000
    313      -0.3856      2.00000
    314      -0.3763      2.00000
    315      -0.3705      2.00000
    316      -0.3509      2.00000
    317      -0.3205      2.00000
    318      -0.3102      2.00000
    319      -0.2946      2.00000
    320      -0.2838      2.00000
    321      -0.2682      2.00000
    322      -0.2595      2.00000
    323      -0.2312      2.00000
    324      -0.2268      2.00000
    325      -0.1931      2.00000
    326      -0.1846      2.00000
    327      -0.1360      2.00000
    328      -0.1296      2.00000
    329      -0.1202      2.00000
    330      -0.1132      2.00000
    331      -0.1022      2.00000
    332      -0.0965      2.00000
    333      -0.0757      2.00000
    334      -0.0633      2.00000
    335      -0.0359      2.00000
    336      -0.0069      2.00000
    337       0.0008      2.00000
    338       0.0214      2.00000
    339       0.0595      2.00000
    340       0.0712      2.00000
    341       0.0911      2.00000
    342       0.1461      2.00000
    343       0.1547      2.00000
    344       0.1623      2.00000
    345       0.1743      2.00000
    346       0.2077      2.00000
    347       0.2205      2.00000
    348       0.2275      2.00000
    349       0.2612      2.00000
    350       0.2659      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2827      2.00000
    354       0.3082      2.00000
    355       0.3605      2.00000
    356       0.3666      2.00000
    357       0.3738      2.00000
    358       0.3899      2.00000
    359       0.3997      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4443      2.00000
    363       0.5064      2.00000
    364       0.5101      2.00000
    365       0.5558      2.00000
    366       0.6334      2.00000
    367       0.6363      2.00000
    368       0.7346      2.00000
    369       0.7666      2.00000
    370       0.7898      2.00000
    371       0.8849      2.00000
    372       0.9079      2.00000
    373       0.9267      2.00000
    374       0.9808      2.00000
    375       0.9977      2.00000
    376       1.0060      2.00000
    377       1.0260      2.00000
    378       1.0331      2.00000
    379       1.0628      2.00000
    380       1.0635      2.00000
    381       1.0900      2.00000
    382       1.1088      2.00000
    383       1.1327      2.00000
    384       1.1545      2.00000
    385       1.1656      2.00000
    386       1.1726      2.00000
    387       1.1886      2.00000
    388       1.1973      2.00000
    389       1.2067      2.00000
    390       1.2293      2.00000
    391       1.2493      2.00000
    392       1.2777      2.00000
    393       1.2817      2.00000
    394       1.3008      2.00000
    395       1.3063      2.00000
    396       1.3091      2.00000
    397       1.3308      2.00000
    398       1.3598      2.00000
    399       1.3971      2.00000
    400       1.4118      2.00000
    401       1.4253      2.00000
    402       1.4381      2.00000
    403       1.4473      2.00000
    404       1.4674      2.00000
    405       1.4700      2.00000
    406       1.4756      2.00000
    407       1.4966      2.00000
    408       1.5107      2.00000
    409       1.5200      2.00000
    410       1.5575      2.00000
    411       1.5651      2.00000
    412       1.5743      2.00000
    413       1.6014      2.00000
    414       1.6107      2.00000
    415       1.6206      2.00000
    416       1.6385      2.00000
    417       1.6583      2.00000
    418       1.6862      2.00000
    419       1.7051      2.00000
    420       1.7228      2.00000
    421       1.7263      2.00000
    422       1.7562      2.00000
    423       1.7622      2.00000
    424       1.8231      2.00000
    425       1.8296      2.00000
    426       1.8433      2.00000
    427       1.8981      2.00000
    428       1.8992      2.00000
    429       1.9250      2.00000
    430       1.9747      2.00000
    431       1.9810      2.00000
    432       1.9943      2.00000
    433       7.0309      0.00000
    434       7.6764      0.00000
    435       7.7367      0.00000
    436       8.1222      0.00000
    437       8.1595      0.00000
    438       8.2570      0.00000
    439       8.3522      0.00000
    440       8.4157      0.00000
    441       8.4310      0.00000
    442       8.4875      0.00000
    443       8.5137      0.00000
    444       8.5518      0.00000
    445       8.5681      0.00000
    446       8.5924      0.00000
    447       8.6108      0.00000
    448       8.6433      0.00000
    449       8.7007      0.00000
    450       8.7081      0.00000
    451       8.7349      0.00000
    452       8.7502      0.00000
    453       8.7718      0.00000
    454       8.8052      0.00000
    455       8.8397      0.00000
    456       8.8547      0.00000
    457       8.8817      0.00000
    458       8.8910      0.00000
    459       8.9213      0.00000
    460       8.9288      0.00000
    461       8.9331      0.00000
    462       8.9382      0.00000
    463       8.9637      0.00000
    464       8.9710      0.00000
    465       8.9878      0.00000
    466       8.9965      0.00000
    467       9.0315      0.00000
    468       9.0480      0.00000
    469       9.0731      0.00000
    470       9.1041      0.00000
    471       9.1333      0.00000
    472       9.1784      0.00000
    473       9.1908      0.00000
    474       9.2104      0.00000
    475       9.2153      0.00000
    476       9.2274      0.00000
    477       9.2322      0.00000
    478       9.2608      0.00000
    479       9.2716      0.00000
    480       9.2904      0.00000
    481       9.2971      0.00000
    482       9.3037      0.00000
    483       9.3130      0.00000
    484       9.3267      0.00000
    485       9.3555      0.00000
    486       9.3812      0.00000
    487       9.3886      0.00000
    488       9.4180      0.00000
    489       9.4306      0.00000
    490       9.4423      0.00000
    491       9.4625      0.00000
    492       9.4669      0.00000
    493       9.4789      0.00000
    494       9.4819      0.00000
    495       9.5047      0.00000
    496       9.5160      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5612      0.00000
    500       9.5846      0.00000
    501       9.6120      0.00000
    502       9.6161      0.00000
    503       9.6247      0.00000
    504       9.6379      0.00000
    505       9.6527      0.00000
    506       9.6621      0.00000
    507       9.6765      0.00000
    508       9.6783      0.00000
    509       9.6887      0.00000
    510       9.7168      0.00000
    511       9.7209      0.00000
    512       9.7320      0.00000
    513       9.7601      0.00000
    514       9.7627      0.00000
    515       9.7792      0.00000
    516       9.7963      0.00000
    517       9.8032      0.00000
    518       9.8072      0.00000
    519       9.8281      0.00000
    520       9.8439      0.00000
    521       9.8484      0.00000
    522       9.8665      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3682      2.00000
      2     -36.2193      2.00000
      3     -36.1961      2.00000
      4     -36.1618      2.00000
      5     -36.1466      2.00000
      6     -36.0857      2.00000
      7     -36.0611      2.00000
      8     -36.0273      2.00000
      9     -35.9757      2.00000
     10     -35.9556      2.00000
     11     -35.9192      2.00000
     12     -35.8775      2.00000
     13     -35.8535      2.00000
     14     -35.8435      2.00000
     15     -35.8218      2.00000
     16     -35.8134      2.00000
     17     -35.7597      2.00000
     18     -35.7368      2.00000
     19     -35.6859      2.00000
     20     -35.6603      2.00000
     21     -35.6492      2.00000
     22     -35.5900      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5041      2.00000
     26     -35.5011      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6547      2.00000
     32     -18.5725      2.00000
     33     -18.4966      2.00000
     34     -18.4365      2.00000
     35     -18.3560      2.00000
     36     -18.3235      2.00000
     37     -18.2688      2.00000
     38     -18.2408      2.00000
     39     -18.2003      2.00000
     40     -18.1615      2.00000
     41     -18.1043      2.00000
     42     -18.0825      2.00000
     43     -18.0664      2.00000
     44     -18.0513      2.00000
     45     -18.0287      2.00000
     46     -18.0072      2.00000
     47     -17.9755      2.00000
     48     -17.9199      2.00000
     49     -17.8666      2.00000
     50     -17.6245      2.00000
     51     -17.5949      2.00000
     52     -17.5039      2.00000
     53     -17.4853      2.00000
     54     -17.4649      2.00000
     55     -17.4481      2.00000
     56     -17.4289      2.00000
     57     -17.3841      2.00000
     58     -17.3615      2.00000
     59     -17.3305      2.00000
     60     -17.3179      2.00000
     61     -17.3100      2.00000
     62     -17.2782      2.00000
     63     -17.2697      2.00000
     64     -17.2552      2.00000
     65     -17.2356      2.00000
     66     -17.2256      2.00000
     67     -17.2104      2.00000
     68     -17.2047      2.00000
     69     -17.1793      2.00000
     70     -17.1638      2.00000
     71     -17.1577      2.00000
     72     -17.1507      2.00000
     73     -17.1422      2.00000
     74     -17.1335      2.00000
     75     -17.1200      2.00000
     76     -17.1153      2.00000
     77     -17.1067      2.00000
     78     -17.0794      2.00000
     79     -17.0679      2.00000
     80     -17.0592      2.00000
     81     -17.0557      2.00000
     82     -17.0332      2.00000
     83     -17.0296      2.00000
     84     -17.0168      2.00000
     85     -17.0039      2.00000
     86     -16.9901      2.00000
     87     -16.9842      2.00000
     88     -16.9801      2.00000
     89     -16.9711      2.00000
     90     -16.9628      2.00000
     91     -16.9520      2.00000
     92     -16.9432      2.00000
     93     -16.9370      2.00000
     94     -16.9291      2.00000
     95     -16.9184      2.00000
     96     -16.9021      2.00000
     97     -16.8909      2.00000
     98     -16.8811      2.00000
     99     -16.8598      2.00000
    100     -16.8474      2.00000
    101     -16.8440      2.00000
    102     -16.8386      2.00000
    103     -16.8372      2.00000
    104     -16.8244      2.00000
    105     -16.8206      2.00000
    106     -16.8103      2.00000
    107     -16.8010      2.00000
    108     -16.7746      2.00000
    109     -16.7696      2.00000
    110     -16.7661      2.00000
    111     -16.7515      2.00000
    112     -16.7421      2.00000
    113     -16.7339      2.00000
    114     -16.7256      2.00000
    115     -16.7185      2.00000
    116     -16.7149      2.00000
    117     -16.7055      2.00000
    118     -16.6829      2.00000
    119     -16.6664      2.00000
    120     -16.6558      2.00000
    121     -16.6312      2.00000
    122     -16.6285      2.00000
    123     -16.6110      2.00000
    124     -16.6065      2.00000
    125     -16.6016      2.00000
    126     -16.5880      2.00000
    127     -16.5852      2.00000
    128     -16.5736      2.00000
    129     -16.5598      2.00000
    130     -16.5511      2.00000
    131     -16.5388      2.00000
    132     -16.5148      2.00000
    133     -16.4877      2.00000
    134     -16.4747      2.00000
    135     -16.4448      2.00000
    136     -16.4162      2.00000
    137     -16.3975      2.00000
    138     -16.3788      2.00000
    139     -16.3605      2.00000
    140     -15.7446      2.00000
    141     -15.6898      2.00000
    142     -15.6726      2.00000
    143     -15.5993      2.00000
    144     -15.5510      2.00000
    145     -15.5133      2.00000
    146     -15.4945      2.00000
    147     -15.4764      2.00000
    148     -15.4365      2.00000
    149     -15.4172      2.00000
    150     -15.4093      2.00000
    151     -15.3908      2.00000
    152     -15.3781      2.00000
    153     -15.3564      2.00000
    154     -15.3382      2.00000
    155     -15.3246      2.00000
    156     -15.3131      2.00000
    157     -15.2878      2.00000
    158     -15.2745      2.00000
    159     -15.2605      2.00000
    160     -15.2369      2.00000
    161     -15.2207      2.00000
    162     -15.2155      2.00000
    163     -15.2006      2.00000
    164     -15.1891      2.00000
    165     -15.1797      2.00000
    166     -15.1560      2.00000
    167     -15.1519      2.00000
    168     -15.1448      2.00000
    169     -15.1285      2.00000
    170     -15.1210      2.00000
    171     -15.0975      2.00000
    172     -15.0815      2.00000
    173     -15.0709      2.00000
    174     -15.0642      2.00000
    175     -15.0597      2.00000
    176     -15.0517      2.00000
    177     -15.0261      2.00000
    178     -15.0139      2.00000
    179     -15.0074      2.00000
    180     -14.9804      2.00000
    181     -14.9651      2.00000
    182     -14.9566      2.00000
    183     -14.9409      2.00000
    184     -14.9274      2.00000
    185     -14.9010      2.00000
    186     -14.8981      2.00000
    187     -14.8775      2.00000
    188     -14.8656      2.00000
    189     -14.8431      2.00000
    190     -14.8387      2.00000
    191     -14.8048      2.00000
    192     -14.7854      2.00000
    193     -14.7691      2.00000
    194     -14.7476      2.00000
    195     -14.6422      2.00000
    196     -14.6315      2.00000
    197     -14.5257      2.00000
    198     -14.4751      2.00000
    199      -6.1997      2.00000
    200      -5.3759      2.00000
    201      -5.2771      2.00000
    202      -5.1907      2.00000
    203      -5.1268      2.00000
    204      -5.0486      2.00000
    205      -5.0295      2.00000
    206      -4.9995      2.00000
    207      -4.9504      2.00000
    208      -4.9147      2.00000
    209      -4.9071      2.00000
    210      -4.8248      2.00000
    211      -4.8026      2.00000
    212      -4.7802      2.00000
    213      -4.7150      2.00000
    214      -4.6853      2.00000
    215      -4.6670      2.00000
    216      -4.6149      2.00000
    217      -4.5474      2.00000
    218      -3.5732      2.00000
    219      -3.4372      2.00000
    220      -3.3343      2.00000
    221      -3.2506      2.00000
    222      -3.1605      2.00000
    223      -3.1492      2.00000
    224      -3.1209      2.00000
    225      -3.1048      2.00000
    226      -3.0730      2.00000
    227      -3.0298      2.00000
    228      -3.0026      2.00000
    229      -2.9778      2.00000
    230      -2.9753      2.00000
    231      -2.9499      2.00000
    232      -2.9215      2.00000
    233      -2.9075      2.00000
    234      -2.8719      2.00000
    235      -2.8446      2.00000
    236      -2.8269      2.00000
    237      -2.8135      2.00000
    238      -2.7987      2.00000
    239      -2.7667      2.00000
    240      -2.7604      2.00000
    241      -2.7510      2.00000
    242      -2.7409      2.00000
    243      -2.7176      2.00000
    244      -2.7044      2.00000
    245      -2.6830      2.00000
    246      -2.6694      2.00000
    247      -2.6478      2.00000
    248      -2.6219      2.00000
    249      -2.6100      2.00000
    250      -2.6029      2.00000
    251      -2.5846      2.00000
    252      -2.5598      2.00000
    253      -2.5433      2.00000
    254      -2.5314      2.00000
    255      -2.5194      2.00000
    256      -2.5151      2.00000
    257      -2.4950      2.00000
    258      -2.4497      2.00000
    259      -2.4314      2.00000
    260      -2.4011      2.00000
    261      -2.3888      2.00000
    262      -2.3832      2.00000
    263      -2.3664      2.00000
    264      -2.3319      2.00000
    265      -2.3112      2.00000
    266      -2.2879      2.00000
    267      -2.2646      2.00000
    268      -2.2430      2.00000
    269      -2.2280      2.00000
    270      -2.2216      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1260      2.00000
    274      -2.0991      2.00000
    275      -2.0663      2.00000
    276      -1.9474      2.00000
    277      -1.6342      2.00000
    278      -1.3114      2.00000
    279      -1.1957      2.00000
    280      -1.0784      2.00000
    281      -1.0682      2.00000
    282      -1.0144      2.00000
    283      -0.9716      2.00000
    284      -0.9456      2.00000
    285      -0.9170      2.00000
    286      -0.8673      2.00000
    287      -0.8256      2.00000
    288      -0.8104      2.00000
    289      -0.8085      2.00000
    290      -0.7737      2.00000
    291      -0.7689      2.00000
    292      -0.7422      2.00000
    293      -0.7169      2.00000
    294      -0.7114      2.00000
    295      -0.6754      2.00000
    296      -0.6641      2.00000
    297      -0.6581      2.00000
    298      -0.6315      2.00000
    299      -0.6153      2.00000
    300      -0.6028      2.00000
    301      -0.5897      2.00000
    302      -0.5739      2.00000
    303      -0.5536      2.00000
    304      -0.5284      2.00000
    305      -0.5127      2.00000
    306      -0.4888      2.00000
    307      -0.4830      2.00000
    308      -0.4539      2.00000
    309      -0.4456      2.00000
    310      -0.4233      2.00000
    311      -0.3954      2.00000
    312      -0.3945      2.00000
    313      -0.3687      2.00000
    314      -0.3657      2.00000
    315      -0.3552      2.00000
    316      -0.3289      2.00000
    317      -0.3206      2.00000
    318      -0.3145      2.00000
    319      -0.3048      2.00000
    320      -0.2952      2.00000
    321      -0.2627      2.00000
    322      -0.2437      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2178      2.00000
    326      -0.2052      2.00000
    327      -0.1795      2.00000
    328      -0.1589      2.00000
    329      -0.1522      2.00000
    330      -0.1333      2.00000
    331      -0.1267      2.00000
    332      -0.1069      2.00000
    333      -0.0750      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0032      2.00000
    338       0.0112      2.00000
    339       0.0332      2.00000
    340       0.0416      2.00000
    341       0.0531      2.00000
    342       0.0803      2.00000
    343       0.0924      2.00000
    344       0.1123      2.00000
    345       0.1516      2.00000
    346       0.1568      2.00000
    347       0.1955      2.00000
    348       0.2056      2.00000
    349       0.2172      2.00000
    350       0.2309      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2917      2.00000
    354       0.3219      2.00000
    355       0.3274      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4134      2.00000
    359       0.4463      2.00000
    360       0.4607      2.00000
    361       0.4761      2.00000
    362       0.5141      2.00000
    363       0.5352      2.00000
    364       0.5710      2.00000
    365       0.6213      2.00000
    366       0.6712      2.00000
    367       0.6902      2.00000
    368       0.7059      2.00000
    369       0.7122      2.00000
    370       0.7405      2.00000
    371       0.8229      2.00000
    372       0.8969      2.00000
    373       0.9173      2.00000
    374       0.9533      2.00000
    375       0.9810      2.00000
    376       0.9852      2.00000
    377       1.0444      2.00000
    378       1.0657      2.00000
    379       1.0671      2.00000
    380       1.0873      2.00000
    381       1.1112      2.00000
    382       1.1211      2.00000
    383       1.1333      2.00000
    384       1.1681      2.00000
    385       1.1953      2.00000
    386       1.2109      2.00000
    387       1.2174      2.00000
    388       1.2363      2.00000
    389       1.2473      2.00000
    390       1.2622      2.00000
    391       1.2702      2.00000
    392       1.2813      2.00000
    393       1.2950      2.00000
    394       1.3165      2.00000
    395       1.3203      2.00000
    396       1.3271      2.00000
    397       1.3477      2.00000
    398       1.3681      2.00000
    399       1.3921      2.00000
    400       1.4021      2.00000
    401       1.4071      2.00000
    402       1.4229      2.00000
    403       1.4408      2.00000
    404       1.4517      2.00000
    405       1.4593      2.00000
    406       1.4595      2.00000
    407       1.4840      2.00000
    408       1.4985      2.00000
    409       1.5068      2.00000
    410       1.5147      2.00000
    411       1.5557      2.00000
    412       1.5594      2.00000
    413       1.5818      2.00000
    414       1.5849      2.00000
    415       1.5999      2.00000
    416       1.6144      2.00000
    417       1.6239      2.00000
    418       1.6445      2.00000
    419       1.6766      2.00000
    420       1.7071      2.00000
    421       1.7219      2.00000
    422       1.7417      2.00000
    423       1.7466      2.00000
    424       1.7598      2.00000
    425       1.7671      2.00000
    426       1.7978      2.00000
    427       1.8282      2.00000
    428       1.8818      2.00000
    429       1.9217      2.00000
    430       1.9326      2.00000
    431       1.9938      2.00000
    432       2.0284      2.00000
    433       7.6128      0.00000
    434       7.9578      0.00000
    435       8.0495      0.00000
    436       8.1077      0.00000
    437       8.1918      0.00000
    438       8.2181      0.00000
    439       8.2925      0.00000
    440       8.3913      0.00000
    441       8.4105      0.00000
    442       8.4514      0.00000
    443       8.4770      0.00000
    444       8.5131      0.00000
    445       8.5441      0.00000
    446       8.5986      0.00000
    447       8.6069      0.00000
    448       8.6459      0.00000
    449       8.6526      0.00000
    450       8.6724      0.00000
    451       8.7014      0.00000
    452       8.7513      0.00000
    453       8.7705      0.00000
    454       8.8011      0.00000
    455       8.8064      0.00000
    456       8.8204      0.00000
    457       8.8478      0.00000
    458       8.8655      0.00000
    459       8.8874      0.00000
    460       8.9162      0.00000
    461       8.9211      0.00000
    462       8.9686      0.00000
    463       8.9874      0.00000
    464       9.0002      0.00000
    465       9.0178      0.00000
    466       9.0540      0.00000
    467       9.0787      0.00000
    468       9.0880      0.00000
    469       9.1094      0.00000
    470       9.1219      0.00000
    471       9.1494      0.00000
    472       9.1517      0.00000
    473       9.1606      0.00000
    474       9.1721      0.00000
    475       9.2025      0.00000
    476       9.2123      0.00000
    477       9.2423      0.00000
    478       9.2525      0.00000
    479       9.2620      0.00000
    480       9.2793      0.00000
    481       9.2889      0.00000
    482       9.2910      0.00000
    483       9.3060      0.00000
    484       9.3276      0.00000
    485       9.3450      0.00000
    486       9.3587      0.00000
    487       9.3631      0.00000
    488       9.3814      0.00000
    489       9.3913      0.00000
    490       9.4086      0.00000
    491       9.4301      0.00000
    492       9.4382      0.00000
    493       9.4471      0.00000
    494       9.4655      0.00000
    495       9.4977      0.00000
    496       9.5020      0.00000
    497       9.5196      0.00000
    498       9.5379      0.00000
    499       9.5426      0.00000
    500       9.5665      0.00000
    501       9.5759      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5969      0.00000
    505       9.6166      0.00000
    506       9.6316      0.00000
    507       9.6474      0.00000
    508       9.6593      0.00000
    509       9.6703      0.00000
    510       9.6768      0.00000
    511       9.6914      0.00000
    512       9.7030      0.00000
    513       9.7109      0.00000
    514       9.7362      0.00000
    515       9.7503      0.00000
    516       9.7601      0.00000
    517       9.7923      0.00000
    518       9.8093      0.00000
    519       9.8195      0.00000
    520       9.8319      0.00000
    521       9.8508      0.00000
    522       9.8686      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3682      2.00000
      2     -36.2193      2.00000
      3     -36.1961      2.00000
      4     -36.1618      2.00000
      5     -36.1466      2.00000
      6     -36.0857      2.00000
      7     -36.0611      2.00000
      8     -36.0273      2.00000
      9     -35.9757      2.00000
     10     -35.9556      2.00000
     11     -35.9192      2.00000
     12     -35.8775      2.00000
     13     -35.8535      2.00000
     14     -35.8435      2.00000
     15     -35.8218      2.00000
     16     -35.8134      2.00000
     17     -35.7597      2.00000
     18     -35.7368      2.00000
     19     -35.6859      2.00000
     20     -35.6603      2.00000
     21     -35.6492      2.00000
     22     -35.5900      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5041      2.00000
     26     -35.5011      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6530      2.00000
     32     -18.5397      2.00000
     33     -18.5316      2.00000
     34     -18.4251      2.00000
     35     -18.3790      2.00000
     36     -18.3195      2.00000
     37     -18.2568      2.00000
     38     -18.2509      2.00000
     39     -18.1978      2.00000
     40     -18.1671      2.00000
     41     -18.0976      2.00000
     42     -18.0841      2.00000
     43     -18.0657      2.00000
     44     -18.0556      2.00000
     45     -18.0288      2.00000
     46     -18.0032      2.00000
     47     -17.9762      2.00000
     48     -17.9274      2.00000
     49     -17.8653      2.00000
     50     -17.6053      2.00000
     51     -17.5746      2.00000
     52     -17.5171      2.00000
     53     -17.4985      2.00000
     54     -17.4442      2.00000
     55     -17.4234      2.00000
     56     -17.4133      2.00000
     57     -17.4075      2.00000
     58     -17.3615      2.00000
     59     -17.3564      2.00000
     60     -17.3272      2.00000
     61     -17.3174      2.00000
     62     -17.2945      2.00000
     63     -17.2639      2.00000
     64     -17.2529      2.00000
     65     -17.2366      2.00000
     66     -17.2210      2.00000
     67     -17.2131      2.00000
     68     -17.2063      2.00000
     69     -17.1982      2.00000
     70     -17.1630      2.00000
     71     -17.1513      2.00000
     72     -17.1424      2.00000
     73     -17.1354      2.00000
     74     -17.1216      2.00000
     75     -17.1192      2.00000
     76     -17.1097      2.00000
     77     -17.0956      2.00000
     78     -17.0897      2.00000
     79     -17.0760      2.00000
     80     -17.0672      2.00000
     81     -17.0444      2.00000
     82     -17.0390      2.00000
     83     -17.0311      2.00000
     84     -17.0187      2.00000
     85     -17.0054      2.00000
     86     -17.0002      2.00000
     87     -16.9914      2.00000
     88     -16.9802      2.00000
     89     -16.9679      2.00000
     90     -16.9640      2.00000
     91     -16.9482      2.00000
     92     -16.9463      2.00000
     93     -16.9337      2.00000
     94     -16.9255      2.00000
     95     -16.9133      2.00000
     96     -16.8956      2.00000
     97     -16.8913      2.00000
     98     -16.8850      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8435      2.00000
    102     -16.8417      2.00000
    103     -16.8366      2.00000
    104     -16.8268      2.00000
    105     -16.8163      2.00000
    106     -16.8108      2.00000
    107     -16.7970      2.00000
    108     -16.7730      2.00000
    109     -16.7666      2.00000
    110     -16.7534      2.00000
    111     -16.7486      2.00000
    112     -16.7430      2.00000
    113     -16.7328      2.00000
    114     -16.7210      2.00000
    115     -16.7148      2.00000
    116     -16.7096      2.00000
    117     -16.7037      2.00000
    118     -16.6938      2.00000
    119     -16.6765      2.00000
    120     -16.6525      2.00000
    121     -16.6392      2.00000
    122     -16.6276      2.00000
    123     -16.6161      2.00000
    124     -16.6052      2.00000
    125     -16.5958      2.00000
    126     -16.5917      2.00000
    127     -16.5851      2.00000
    128     -16.5680      2.00000
    129     -16.5552      2.00000
    130     -16.5529      2.00000
    131     -16.5367      2.00000
    132     -16.5139      2.00000
    133     -16.4931      2.00000
    134     -16.4706      2.00000
    135     -16.4432      2.00000
    136     -16.4104      2.00000
    137     -16.3996      2.00000
    138     -16.3851      2.00000
    139     -16.3557      2.00000
    140     -15.7271      2.00000
    141     -15.6797      2.00000
    142     -15.6662      2.00000
    143     -15.6109      2.00000
    144     -15.5541      2.00000
    145     -15.5068      2.00000
    146     -15.4917      2.00000
    147     -15.4884      2.00000
    148     -15.4482      2.00000
    149     -15.4326      2.00000
    150     -15.4269      2.00000
    151     -15.3862      2.00000
    152     -15.3613      2.00000
    153     -15.3585      2.00000
    154     -15.3440      2.00000
    155     -15.3345      2.00000
    156     -15.3141      2.00000
    157     -15.2844      2.00000
    158     -15.2774      2.00000
    159     -15.2624      2.00000
    160     -15.2291      2.00000
    161     -15.2145      2.00000
    162     -15.2123      2.00000
    163     -15.1938      2.00000
    164     -15.1874      2.00000
    165     -15.1841      2.00000
    166     -15.1614      2.00000
    167     -15.1534      2.00000
    168     -15.1436      2.00000
    169     -15.1229      2.00000
    170     -15.1163      2.00000
    171     -15.1068      2.00000
    172     -15.0849      2.00000
    173     -15.0666      2.00000
    174     -15.0632      2.00000
    175     -15.0572      2.00000
    176     -15.0558      2.00000
    177     -15.0168      2.00000
    178     -15.0152      2.00000
    179     -15.0071      2.00000
    180     -14.9770      2.00000
    181     -14.9667      2.00000
    182     -14.9535      2.00000
    183     -14.9436      2.00000
    184     -14.9219      2.00000
    185     -14.9034      2.00000
    186     -14.9022      2.00000
    187     -14.8801      2.00000
    188     -14.8612      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8033      2.00000
    192     -14.7820      2.00000
    193     -14.7726      2.00000
    194     -14.7456      2.00000
    195     -14.6425      2.00000
    196     -14.6320      2.00000
    197     -14.5259      2.00000
    198     -14.4751      2.00000
    199      -6.1970      2.00000
    200      -5.3658      2.00000
    201      -5.2762      2.00000
    202      -5.2110      2.00000
    203      -5.1309      2.00000
    204      -5.0458      2.00000
    205      -5.0197      2.00000
    206      -4.9976      2.00000
    207      -4.9458      2.00000
    208      -4.9199      2.00000
    209      -4.9100      2.00000
    210      -4.8184      2.00000
    211      -4.8025      2.00000
    212      -4.7802      2.00000
    213      -4.7089      2.00000
    214      -4.6877      2.00000
    215      -4.6690      2.00000
    216      -4.6178      2.00000
    217      -4.5489      2.00000
    218      -3.5582      2.00000
    219      -3.4033      2.00000
    220      -3.2913      2.00000
    221      -3.2578      2.00000
    222      -3.1879      2.00000
    223      -3.1513      2.00000
    224      -3.1347      2.00000
    225      -3.1118      2.00000
    226      -3.0727      2.00000
    227      -3.0371      2.00000
    228      -3.0105      2.00000
    229      -2.9776      2.00000
    230      -2.9681      2.00000
    231      -2.9650      2.00000
    232      -2.9556      2.00000
    233      -2.9175      2.00000
    234      -2.8855      2.00000
    235      -2.8781      2.00000
    236      -2.8318      2.00000
    237      -2.8072      2.00000
    238      -2.7940      2.00000
    239      -2.7685      2.00000
    240      -2.7580      2.00000
    241      -2.7411      2.00000
    242      -2.7228      2.00000
    243      -2.7151      2.00000
    244      -2.7053      2.00000
    245      -2.6885      2.00000
    246      -2.6833      2.00000
    247      -2.6613      2.00000
    248      -2.6401      2.00000
    249      -2.6282      2.00000
    250      -2.5989      2.00000
    251      -2.5827      2.00000
    252      -2.5517      2.00000
    253      -2.5377      2.00000
    254      -2.5306      2.00000
    255      -2.5069      2.00000
    256      -2.4966      2.00000
    257      -2.4857      2.00000
    258      -2.4522      2.00000
    259      -2.4193      2.00000
    260      -2.4020      2.00000
    261      -2.3880      2.00000
    262      -2.3696      2.00000
    263      -2.3666      2.00000
    264      -2.3337      2.00000
    265      -2.2951      2.00000
    266      -2.2839      2.00000
    267      -2.2783      2.00000
    268      -2.2359      2.00000
    269      -2.2262      2.00000
    270      -2.2169      2.00000
    271      -2.1743      2.00000
    272      -2.1461      2.00000
    273      -2.1236      2.00000
    274      -2.1014      2.00000
    275      -2.0666      2.00000
    276      -1.9477      2.00000
    277      -1.6342      2.00000
    278      -1.2414      2.00000
    279      -1.1896      2.00000
    280      -1.1070      2.00000
    281      -1.0830      2.00000
    282      -1.0217      2.00000
    283      -0.9638      2.00000
    284      -0.9455      2.00000
    285      -0.9240      2.00000
    286      -0.8665      2.00000
    287      -0.8473      2.00000
    288      -0.8159      2.00000
    289      -0.8099      2.00000
    290      -0.7870      2.00000
    291      -0.7652      2.00000
    292      -0.7356      2.00000
    293      -0.7220      2.00000
    294      -0.7088      2.00000
    295      -0.6931      2.00000
    296      -0.6815      2.00000
    297      -0.6448      2.00000
    298      -0.6203      2.00000
    299      -0.6183      2.00000
    300      -0.6044      2.00000
    301      -0.5764      2.00000
    302      -0.5665      2.00000
    303      -0.5556      2.00000
    304      -0.5293      2.00000
    305      -0.5251      2.00000
    306      -0.4883      2.00000
    307      -0.4697      2.00000
    308      -0.4649      2.00000
    309      -0.4573      2.00000
    310      -0.4301      2.00000
    311      -0.4102      2.00000
    312      -0.4022      2.00000
    313      -0.3676      2.00000
    314      -0.3634      2.00000
    315      -0.3505      2.00000
    316      -0.3335      2.00000
    317      -0.3225      2.00000
    318      -0.3144      2.00000
    319      -0.2975      2.00000
    320      -0.2786      2.00000
    321      -0.2755      2.00000
    322      -0.2440      2.00000
    323      -0.2409      2.00000
    324      -0.2381      2.00000
    325      -0.2172      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1555      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1314      2.00000
    332      -0.1166      2.00000
    333      -0.0730      2.00000
    334      -0.0594      2.00000
    335      -0.0356      2.00000
    336      -0.0209      2.00000
    337      -0.0040      2.00000
    338       0.0008      2.00000
    339       0.0270      2.00000
    340       0.0416      2.00000
    341       0.0613      2.00000
    342       0.0757      2.00000
    343       0.0879      2.00000
    344       0.1275      2.00000
    345       0.1576      2.00000
    346       0.1752      2.00000
    347       0.1777      2.00000
    348       0.2062      2.00000
    349       0.2231      2.00000
    350       0.2382      2.00000
    351       0.2541      2.00000
    352       0.2725      2.00000
    353       0.3021      2.00000
    354       0.3206      2.00000
    355       0.3304      2.00000
    356       0.3658      2.00000
    357       0.3918      2.00000
    358       0.4159      2.00000
    359       0.4392      2.00000
    360       0.4621      2.00000
    361       0.4832      2.00000
    362       0.5078      2.00000
    363       0.5320      2.00000
    364       0.5670      2.00000
    365       0.6240      2.00000
    366       0.6748      2.00000
    367       0.6853      2.00000
    368       0.7060      2.00000
    369       0.7085      2.00000
    370       0.7699      2.00000
    371       0.8248      2.00000
    372       0.8757      2.00000
    373       0.9251      2.00000
    374       0.9635      2.00000
    375       0.9908      2.00000
    376       1.0116      2.00000
    377       1.0423      2.00000
    378       1.0582      2.00000
    379       1.0786      2.00000
    380       1.0863      2.00000
    381       1.1159      2.00000
    382       1.1199      2.00000
    383       1.1370      2.00000
    384       1.1628      2.00000
    385       1.1866      2.00000
    386       1.1974      2.00000
    387       1.2151      2.00000
    388       1.2344      2.00000
    389       1.2567      2.00000
    390       1.2626      2.00000
    391       1.2739      2.00000
    392       1.2849      2.00000
    393       1.2915      2.00000
    394       1.3149      2.00000
    395       1.3274      2.00000
    396       1.3383      2.00000
    397       1.3573      2.00000
    398       1.3728      2.00000
    399       1.3971      2.00000
    400       1.4000      2.00000
    401       1.4083      2.00000
    402       1.4195      2.00000
    403       1.4310      2.00000
    404       1.4425      2.00000
    405       1.4626      2.00000
    406       1.4731      2.00000
    407       1.4774      2.00000
    408       1.4862      2.00000
    409       1.4955      2.00000
    410       1.5034      2.00000
    411       1.5443      2.00000
    412       1.5548      2.00000
    413       1.5726      2.00000
    414       1.5840      2.00000
    415       1.5982      2.00000
    416       1.6162      2.00000
    417       1.6270      2.00000
    418       1.6691      2.00000
    419       1.6776      2.00000
    420       1.7122      2.00000
    421       1.7273      2.00000
    422       1.7319      2.00000
    423       1.7437      2.00000
    424       1.7572      2.00000
    425       1.7729      2.00000
    426       1.7990      2.00000
    427       1.8282      2.00000
    428       1.8835      2.00000
    429       1.9162      2.00000
    430       1.9350      2.00000
    431       1.9961      2.00000
    432       2.0289      2.00000
    433       7.6370      0.00000
    434       7.9541      0.00000
    435       8.0703      0.00000
    436       8.1181      0.00000
    437       8.1590      0.00000
    438       8.1949      0.00000
    439       8.3077      0.00000
    440       8.3934      0.00000
    441       8.4018      0.00000
    442       8.4379      0.00000
    443       8.4671      0.00000
    444       8.4892      0.00000
    445       8.5238      0.00000
    446       8.5718      0.00000
    447       8.6100      0.00000
    448       8.6157      0.00000
    449       8.6476      0.00000
    450       8.7064      0.00000
    451       8.7376      0.00000
    452       8.7721      0.00000
    453       8.7879      0.00000
    454       8.7997      0.00000
    455       8.8146      0.00000
    456       8.8309      0.00000
    457       8.8543      0.00000
    458       8.9017      0.00000
    459       8.9159      0.00000
    460       8.9179      0.00000
    461       8.9469      0.00000
    462       8.9541      0.00000
    463       8.9758      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0448      0.00000
    467       9.0701      0.00000
    468       9.0790      0.00000
    469       9.1034      0.00000
    470       9.1171      0.00000
    471       9.1251      0.00000
    472       9.1401      0.00000
    473       9.1609      0.00000
    474       9.1808      0.00000
    475       9.1943      0.00000
    476       9.2047      0.00000
    477       9.2403      0.00000
    478       9.2433      0.00000
    479       9.2561      0.00000
    480       9.2826      0.00000
    481       9.2858      0.00000
    482       9.2975      0.00000
    483       9.3152      0.00000
    484       9.3302      0.00000
    485       9.3393      0.00000
    486       9.3461      0.00000
    487       9.3596      0.00000
    488       9.3764      0.00000
    489       9.3839      0.00000
    490       9.4062      0.00000
    491       9.4267      0.00000
    492       9.4514      0.00000
    493       9.4593      0.00000
    494       9.4683      0.00000
    495       9.4844      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5272      0.00000
    499       9.5440      0.00000
    500       9.5507      0.00000
    501       9.5715      0.00000
    502       9.5808      0.00000
    503       9.5861      0.00000
    504       9.5959      0.00000
    505       9.6137      0.00000
    506       9.6228      0.00000
    507       9.6410      0.00000
    508       9.6530      0.00000
    509       9.6542      0.00000
    510       9.6727      0.00000
    511       9.6842      0.00000
    512       9.6931      0.00000
    513       9.7136      0.00000
    514       9.7334      0.00000
    515       9.7557      0.00000
    516       9.7745      0.00000
    517       9.7910      0.00000
    518       9.7951      0.00000
    519       9.8020      0.00000
    520       9.8376      0.00000
    521       9.8528      0.00000
    522       9.8561      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3682      2.00000
      2     -36.2193      2.00000
      3     -36.1961      2.00000
      4     -36.1618      2.00000
      5     -36.1466      2.00000
      6     -36.0857      2.00000
      7     -36.0611      2.00000
      8     -36.0273      2.00000
      9     -35.9757      2.00000
     10     -35.9556      2.00000
     11     -35.9192      2.00000
     12     -35.8775      2.00000
     13     -35.8535      2.00000
     14     -35.8435      2.00000
     15     -35.8218      2.00000
     16     -35.8134      2.00000
     17     -35.7597      2.00000
     18     -35.7368      2.00000
     19     -35.6859      2.00000
     20     -35.6603      2.00000
     21     -35.6492      2.00000
     22     -35.5900      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5041      2.00000
     26     -35.5011      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4432      2.00000
     31     -18.6409      2.00000
     32     -18.5455      2.00000
     33     -18.5270      2.00000
     34     -18.4406      2.00000
     35     -18.3484      2.00000
     36     -18.3206      2.00000
     37     -18.2691      2.00000
     38     -18.2400      2.00000
     39     -18.2016      2.00000
     40     -18.1692      2.00000
     41     -18.1176      2.00000
     42     -18.0845      2.00000
     43     -18.0822      2.00000
     44     -18.0604      2.00000
     45     -18.0296      2.00000
     46     -18.0011      2.00000
     47     -17.9809      2.00000
     48     -17.9272      2.00000
     49     -17.8631      2.00000
     50     -17.6226      2.00000
     51     -17.5414      2.00000
     52     -17.5055      2.00000
     53     -17.4934      2.00000
     54     -17.4833      2.00000
     55     -17.4511      2.00000
     56     -17.3911      2.00000
     57     -17.3711      2.00000
     58     -17.3448      2.00000
     59     -17.3326      2.00000
     60     -17.3219      2.00000
     61     -17.3030      2.00000
     62     -17.2926      2.00000
     63     -17.2788      2.00000
     64     -17.2689      2.00000
     65     -17.2443      2.00000
     66     -17.2349      2.00000
     67     -17.2125      2.00000
     68     -17.2077      2.00000
     69     -17.1935      2.00000
     70     -17.1713      2.00000
     71     -17.1638      2.00000
     72     -17.1434      2.00000
     73     -17.1339      2.00000
     74     -17.1256      2.00000
     75     -17.1118      2.00000
     76     -17.1108      2.00000
     77     -17.0970      2.00000
     78     -17.0767      2.00000
     79     -17.0736      2.00000
     80     -17.0603      2.00000
     81     -17.0524      2.00000
     82     -17.0391      2.00000
     83     -17.0362      2.00000
     84     -17.0183      2.00000
     85     -17.0099      2.00000
     86     -16.9922      2.00000
     87     -16.9851      2.00000
     88     -16.9769      2.00000
     89     -16.9683      2.00000
     90     -16.9622      2.00000
     91     -16.9587      2.00000
     92     -16.9447      2.00000
     93     -16.9401      2.00000
     94     -16.9234      2.00000
     95     -16.9087      2.00000
     96     -16.8998      2.00000
     97     -16.8877      2.00000
     98     -16.8835      2.00000
     99     -16.8716      2.00000
    100     -16.8623      2.00000
    101     -16.8503      2.00000
    102     -16.8436      2.00000
    103     -16.8320      2.00000
    104     -16.8258      2.00000
    105     -16.8203      2.00000
    106     -16.8142      2.00000
    107     -16.7875      2.00000
    108     -16.7743      2.00000
    109     -16.7651      2.00000
    110     -16.7569      2.00000
    111     -16.7456      2.00000
    112     -16.7430      2.00000
    113     -16.7299      2.00000
    114     -16.7219      2.00000
    115     -16.7165      2.00000
    116     -16.7138      2.00000
    117     -16.7084      2.00000
    118     -16.6889      2.00000
    119     -16.6700      2.00000
    120     -16.6414      2.00000
    121     -16.6395      2.00000
    122     -16.6309      2.00000
    123     -16.6174      2.00000
    124     -16.6078      2.00000
    125     -16.5990      2.00000
    126     -16.5876      2.00000
    127     -16.5861      2.00000
    128     -16.5752      2.00000
    129     -16.5532      2.00000
    130     -16.5489      2.00000
    131     -16.5401      2.00000
    132     -16.5171      2.00000
    133     -16.4872      2.00000
    134     -16.4689      2.00000
    135     -16.4486      2.00000
    136     -16.4127      2.00000
    137     -16.3991      2.00000
    138     -16.3810      2.00000
    139     -16.3575      2.00000
    140     -15.7558      2.00000
    141     -15.6773      2.00000
    142     -15.6423      2.00000
    143     -15.6024      2.00000
    144     -15.5567      2.00000
    145     -15.5094      2.00000
    146     -15.4935      2.00000
    147     -15.4844      2.00000
    148     -15.4559      2.00000
    149     -15.4385      2.00000
    150     -15.4043      2.00000
    151     -15.3783      2.00000
    152     -15.3600      2.00000
    153     -15.3469      2.00000
    154     -15.3428      2.00000
    155     -15.3363      2.00000
    156     -15.3157      2.00000
    157     -15.2886      2.00000
    158     -15.2701      2.00000
    159     -15.2600      2.00000
    160     -15.2423      2.00000
    161     -15.2264      2.00000
    162     -15.2132      2.00000
    163     -15.1931      2.00000
    164     -15.1913      2.00000
    165     -15.1861      2.00000
    166     -15.1587      2.00000
    167     -15.1480      2.00000
    168     -15.1451      2.00000
    169     -15.1341      2.00000
    170     -15.1232      2.00000
    171     -15.0966      2.00000
    172     -15.0852      2.00000
    173     -15.0726      2.00000
    174     -15.0614      2.00000
    175     -15.0556      2.00000
    176     -15.0538      2.00000
    177     -15.0210      2.00000
    178     -15.0160      2.00000
    179     -15.0110      2.00000
    180     -14.9770      2.00000
    181     -14.9714      2.00000
    182     -14.9521      2.00000
    183     -14.9375      2.00000
    184     -14.9274      2.00000
    185     -14.9004      2.00000
    186     -14.8969      2.00000
    187     -14.8843      2.00000
    188     -14.8647      2.00000
    189     -14.8425      2.00000
    190     -14.8396      2.00000
    191     -14.8055      2.00000
    192     -14.7804      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6416      2.00000
    196     -14.6315      2.00000
    197     -14.5256      2.00000
    198     -14.4751      2.00000
    199      -6.1903      2.00000
    200      -5.3943      2.00000
    201      -5.2713      2.00000
    202      -5.1771      2.00000
    203      -5.1442      2.00000
    204      -5.0434      2.00000
    205      -5.0151      2.00000
    206      -5.0049      2.00000
    207      -4.9493      2.00000
    208      -4.9203      2.00000
    209      -4.9067      2.00000
    210      -4.8215      2.00000
    211      -4.7952      2.00000
    212      -4.7905      2.00000
    213      -4.7083      2.00000
    214      -4.6908      2.00000
    215      -4.6645      2.00000
    216      -4.6155      2.00000
    217      -4.5483      2.00000
    218      -3.5257      2.00000
    219      -3.3806      2.00000
    220      -3.2992      2.00000
    221      -3.2586      2.00000
    222      -3.1805      2.00000
    223      -3.1502      2.00000
    224      -3.1132      2.00000
    225      -3.0919      2.00000
    226      -3.0666      2.00000
    227      -3.0371      2.00000
    228      -3.0143      2.00000
    229      -2.9998      2.00000
    230      -2.9819      2.00000
    231      -2.9782      2.00000
    232      -2.9497      2.00000
    233      -2.9268      2.00000
    234      -2.8770      2.00000
    235      -2.8602      2.00000
    236      -2.8169      2.00000
    237      -2.8073      2.00000
    238      -2.7727      2.00000
    239      -2.7603      2.00000
    240      -2.7550      2.00000
    241      -2.7412      2.00000
    242      -2.7309      2.00000
    243      -2.7224      2.00000
    244      -2.6946      2.00000
    245      -2.6849      2.00000
    246      -2.6784      2.00000
    247      -2.6509      2.00000
    248      -2.6404      2.00000
    249      -2.6233      2.00000
    250      -2.5934      2.00000
    251      -2.5894      2.00000
    252      -2.5812      2.00000
    253      -2.5504      2.00000
    254      -2.5304      2.00000
    255      -2.5272      2.00000
    256      -2.5123      2.00000
    257      -2.4879      2.00000
    258      -2.4497      2.00000
    259      -2.4295      2.00000
    260      -2.4239      2.00000
    261      -2.4054      2.00000
    262      -2.3841      2.00000
    263      -2.3646      2.00000
    264      -2.3377      2.00000
    265      -2.3266      2.00000
    266      -2.2865      2.00000
    267      -2.2743      2.00000
    268      -2.2449      2.00000
    269      -2.2211      2.00000
    270      -2.2171      2.00000
    271      -2.1790      2.00000
    272      -2.1463      2.00000
    273      -2.1269      2.00000
    274      -2.0971      2.00000
    275      -2.0623      2.00000
    276      -1.9492      2.00000
    277      -1.6338      2.00000
    278      -1.3568      2.00000
    279      -1.2037      2.00000
    280      -1.0934      2.00000
    281      -1.0453      2.00000
    282      -1.0122      2.00000
    283      -0.9833      2.00000
    284      -0.9372      2.00000
    285      -0.9140      2.00000
    286      -0.8556      2.00000
    287      -0.8298      2.00000
    288      -0.8194      2.00000
    289      -0.7928      2.00000
    290      -0.7734      2.00000
    291      -0.7538      2.00000
    292      -0.7381      2.00000
    293      -0.7262      2.00000
    294      -0.7020      2.00000
    295      -0.6835      2.00000
    296      -0.6710      2.00000
    297      -0.6468      2.00000
    298      -0.6414      2.00000
    299      -0.6210      2.00000
    300      -0.6025      2.00000
    301      -0.6000      2.00000
    302      -0.5812      2.00000
    303      -0.5546      2.00000
    304      -0.5356      2.00000
    305      -0.5071      2.00000
    306      -0.4941      2.00000
    307      -0.4708      2.00000
    308      -0.4576      2.00000
    309      -0.4449      2.00000
    310      -0.4396      2.00000
    311      -0.4037      2.00000
    312      -0.3903      2.00000
    313      -0.3648      2.00000
    314      -0.3505      2.00000
    315      -0.3463      2.00000
    316      -0.3297      2.00000
    317      -0.3185      2.00000
    318      -0.3132      2.00000
    319      -0.2994      2.00000
    320      -0.2844      2.00000
    321      -0.2641      2.00000
    322      -0.2470      2.00000
    323      -0.2339      2.00000
    324      -0.2224      2.00000
    325      -0.2185      2.00000
    326      -0.1948      2.00000
    327      -0.1781      2.00000
    328      -0.1617      2.00000
    329      -0.1392      2.00000
    330      -0.1341      2.00000
    331      -0.1204      2.00000
    332      -0.1020      2.00000
    333      -0.0873      2.00000
    334      -0.0691      2.00000
    335      -0.0394      2.00000
    336      -0.0209      2.00000
    337      -0.0119      2.00000
    338       0.0024      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0614      2.00000
    342       0.0910      2.00000
    343       0.0983      2.00000
    344       0.1218      2.00000
    345       0.1472      2.00000
    346       0.1806      2.00000
    347       0.1906      2.00000
    348       0.2020      2.00000
    349       0.2159      2.00000
    350       0.2387      2.00000
    351       0.2458      2.00000
    352       0.2741      2.00000
    353       0.2983      2.00000
    354       0.3242      2.00000
    355       0.3303      2.00000
    356       0.3711      2.00000
    357       0.3904      2.00000
    358       0.4186      2.00000
    359       0.4361      2.00000
    360       0.4656      2.00000
    361       0.4831      2.00000
    362       0.5101      2.00000
    363       0.5316      2.00000
    364       0.5649      2.00000
    365       0.6226      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7035      2.00000
    369       0.7167      2.00000
    370       0.7944      2.00000
    371       0.8495      2.00000
    372       0.8879      2.00000
    373       0.9208      2.00000
    374       0.9333      2.00000
    375       0.9694      2.00000
    376       1.0033      2.00000
    377       1.0514      2.00000
    378       1.0744      2.00000
    379       1.0891      2.00000
    380       1.0936      2.00000
    381       1.0962      2.00000
    382       1.1127      2.00000
    383       1.1205      2.00000
    384       1.1456      2.00000
    385       1.1893      2.00000
    386       1.1945      2.00000
    387       1.2174      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2674      2.00000
    391       1.2738      2.00000
    392       1.2879      2.00000
    393       1.3063      2.00000
    394       1.3217      2.00000
    395       1.3268      2.00000
    396       1.3290      2.00000
    397       1.3447      2.00000
    398       1.3627      2.00000
    399       1.3862      2.00000
    400       1.3969      2.00000
    401       1.4059      2.00000
    402       1.4095      2.00000
    403       1.4354      2.00000
    404       1.4424      2.00000
    405       1.4669      2.00000
    406       1.4745      2.00000
    407       1.4825      2.00000
    408       1.4867      2.00000
    409       1.5074      2.00000
    410       1.5150      2.00000
    411       1.5568      2.00000
    412       1.5640      2.00000
    413       1.5746      2.00000
    414       1.5860      2.00000
    415       1.5959      2.00000
    416       1.6184      2.00000
    417       1.6284      2.00000
    418       1.6467      2.00000
    419       1.6787      2.00000
    420       1.7082      2.00000
    421       1.7164      2.00000
    422       1.7301      2.00000
    423       1.7478      2.00000
    424       1.7622      2.00000
    425       1.7726      2.00000
    426       1.7974      2.00000
    427       1.8236      2.00000
    428       1.8878      2.00000
    429       1.9195      2.00000
    430       1.9350      2.00000
    431       1.9961      2.00000
    432       2.0259      2.00000
    433       7.5772      0.00000
    434       7.9533      0.00000
    435       8.0347      0.00000
    436       8.1134      0.00000
    437       8.1485      0.00000
    438       8.1737      0.00000
    439       8.3372      0.00000
    440       8.3588      0.00000
    441       8.4077      0.00000
    442       8.4265      0.00000
    443       8.4933      0.00000
    444       8.5111      0.00000
    445       8.5327      0.00000
    446       8.5776      0.00000
    447       8.6366      0.00000
    448       8.6485      0.00000
    449       8.6633      0.00000
    450       8.6735      0.00000
    451       8.7391      0.00000
    452       8.7508      0.00000
    453       8.7650      0.00000
    454       8.8003      0.00000
    455       8.8237      0.00000
    456       8.8277      0.00000
    457       8.8499      0.00000
    458       8.8730      0.00000
    459       8.9168      0.00000
    460       8.9254      0.00000
    461       8.9521      0.00000
    462       8.9766      0.00000
    463       8.9855      0.00000
    464       9.0053      0.00000
    465       9.0239      0.00000
    466       9.0448      0.00000
    467       9.0622      0.00000
    468       9.0956      0.00000
    469       9.0979      0.00000
    470       9.1230      0.00000
    471       9.1419      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1855      0.00000
    475       9.1960      0.00000
    476       9.2186      0.00000
    477       9.2303      0.00000
    478       9.2429      0.00000
    479       9.2652      0.00000
    480       9.2810      0.00000
    481       9.2898      0.00000
    482       9.2963      0.00000
    483       9.3061      0.00000
    484       9.3216      0.00000
    485       9.3316      0.00000
    486       9.3558      0.00000
    487       9.3707      0.00000
    488       9.3766      0.00000
    489       9.4019      0.00000
    490       9.4247      0.00000
    491       9.4268      0.00000
    492       9.4348      0.00000
    493       9.4500      0.00000
    494       9.4668      0.00000
    495       9.4842      0.00000
    496       9.5019      0.00000
    497       9.5239      0.00000
    498       9.5341      0.00000
    499       9.5489      0.00000
    500       9.5636      0.00000
    501       9.5665      0.00000
    502       9.5732      0.00000
    503       9.5877      0.00000
    504       9.6088      0.00000
    505       9.6140      0.00000
    506       9.6345      0.00000
    507       9.6578      0.00000
    508       9.6649      0.00000
    509       9.6725      0.00000
    510       9.6813      0.00000
    511       9.7007      0.00000
    512       9.7210      0.00000
    513       9.7307      0.00000
    514       9.7427      0.00000
    515       9.7454      0.00000
    516       9.7630      0.00000
    517       9.7756      0.00000
    518       9.8017      0.00000
    519       9.8161      0.00000
    520       9.8363      0.00000
    521       9.8496      0.00000
    522       9.8506      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.26487-16737.65094-15832.53856    29.93454    22.67239     6.48643
  Hartree  5547.92927  5651.03447  6121.54591    10.70693    18.76683     6.77797
  E(xc)   -4053.92720 -4053.10573 -4048.89757     0.22275     0.13386     0.03137
  Local   -1860.55309 -2161.08750 -3502.92916   -29.52565   -43.97191   -14.16226
  n-local -2182.68908 -2181.16341 -2199.57071     1.04185     0.18050     0.31277
  augment  1164.26936  1162.44300  1166.38762    -0.88883     0.21643     0.02672
  Kinetic 15136.77249 15103.98727 15082.22187   -15.97925     2.03073     0.22435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.55962   -51.63935   -49.87713    -4.48767     0.02883    -0.30266
  in kB     -47.48515   -50.49673   -48.77350    -4.38837     0.02819    -0.29597
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.418E+01 0.100E+03   -.112E+03 0.528E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.175E-03 0.272E-03 0.424E-04
   0.102E+03 0.293E+01 0.106E+03   -.121E+03 0.429E+01 -.133E+03   0.196E+02 -.723E+01 0.268E+02   -.486E-03 -.196E-04 -.153E-03
   0.105E+03 0.723E+01 0.901E+02   -.122E+03 0.245E+01 -.116E+03   0.170E+02 -.969E+01 0.264E+02   -.212E-03 0.235E-04 0.369E-03
   -.909E+02 0.149E+01 -.961E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.375E-03 0.243E-03 0.162E-03
   -.108E+03 -.705E+01 -.111E+03   0.126E+03 -.164E+01 0.139E+03   -.176E+02 0.869E+01 -.282E+02   0.120E-03 0.194E-03 -.365E-03
   -.874E+02 -.138E+01 -.101E+03   0.104E+03 -.918E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.493E-04 0.140E-03 0.182E-03
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.674E+00 0.199E+02 0.267E+02   0.175E-03 0.148E-03 0.208E-03
   -.650E+02 0.859E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.336E+01 0.210E+02 0.267E+02   0.873E-03 0.142E-04 0.362E-03
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.211E-01 0.207E+02 0.248E+02   0.620E-04 -.317E-03 0.441E-03
   0.458E+02 -.772E+02 -.891E+02   -.442E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   0.227E-03 0.125E-03 0.132E-03
   0.703E+02 -.910E+02 -.110E+03   -.732E+02 0.112E+03 0.137E+03   0.290E+01 -.207E+02 -.273E+02   -.315E-03 -.242E-04 -.333E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.818E+00 -.198E+02 -.273E+02   -.463E-04 0.208E-03 0.123E-03
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.869E-04 0.201E-03 0.496E-04
   -.440E+02 -.900E+02 0.102E+03   0.614E+02 0.102E+03 -.129E+03   -.175E+02 -.117E+02 0.268E+02   0.123E-03 -.460E-03 -.290E-03
   -.507E+02 -.923E+02 0.972E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   -.154E-03 0.460E-03 0.283E-03
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.828E+01 -.268E+02   0.125E-03 0.681E-03 0.118E-03
   0.567E+02 0.856E+02 -.118E+03   -.727E+02 -.984E+02 0.143E+03   0.160E+02 0.127E+02 -.249E+02   0.302E-03 -.745E-03 -.861E-03
   0.420E+02 0.774E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.962E+01 -.274E+02   0.162E-03 -.156E-03 -.741E-04
   -.928E+02 -.365E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.934E+01 0.272E+02   0.112E-03 0.451E-03 0.335E-03
   -.890E+02 0.638E+01 0.968E+02   0.107E+03 -.164E+02 -.125E+03   -.175E+02 0.996E+01 0.281E+02   -.188E-02 -.991E-03 -.406E-03
   -.917E+02 -.164E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   0.206E-03 0.269E-03 0.261E-03
   0.874E+02 -.113E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.160E-03 0.237E-03 0.819E-04
   0.851E+02 -.389E+01 -.926E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   -.295E-03 -.109E-03 -.697E-04
   0.878E+02 0.637E+00 -.991E+02   -.105E+03 0.995E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   0.642E-04 0.324E-03 0.326E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.530E+00 -.200E+02 0.273E+02   0.428E-03 0.158E-03 -.125E-03
   0.518E+02 -.734E+02 0.928E+02   -.518E+02 0.927E+02 -.121E+03   0.272E-01 -.193E+02 0.284E+02   0.130E-02 -.793E-03 -.349E-03
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.156E+00 -.195E+02 0.267E+02   -.102E-03 0.514E-05 0.127E-03
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   0.129E-04 0.292E-03 0.745E-04
   -.508E+02 0.760E+02 -.841E+02   0.487E+02 -.949E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   0.423E-03 -.210E-03 0.964E-04
   -.454E+02 0.701E+02 -.993E+02   0.448E+02 -.894E+02 0.128E+03   0.656E+00 0.193E+02 -.284E+02   -.524E-03 0.217E-03 0.454E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.124E-03 0.232E-03 0.122E-03
   0.511E+02 0.573E+02 0.914E+02   -.685E+02 -.619E+02 -.120E+03   0.174E+02 0.455E+01 0.288E+02   0.238E-03 0.428E-03 -.802E-03
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.267E+02   0.108E-03 0.496E-04 0.137E-03
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.863E+01 -.271E+02   0.222E-03 0.214E-03 0.123E-03
   -.466E+02 -.611E+02 -.106E+03   0.632E+02 0.686E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.113E-04 0.660E-03 -.223E-03
   -.404E+02 -.734E+02 -.984E+02   0.580E+02 0.812E+02 0.127E+03   -.176E+02 -.783E+01 -.283E+02   0.338E-04 -.482E-03 0.159E-03
   -.654E+02 -.238E+02 0.608E+00   0.912E+02 0.429E+02 -.526E+00   -.258E+02 -.191E+02 -.821E-01   0.194E-03 0.157E-03 0.107E-03
   -.672E+02 -.232E+02 0.263E+01   0.929E+02 0.434E+02 -.222E+01   -.256E+02 -.203E+02 -.412E+00   -.291E-04 0.139E-03 0.213E-03
   -.741E+02 -.195E+02 0.994E+01   0.100E+03 0.377E+02 -.105E+02   -.261E+02 -.182E+02 0.556E+00   0.206E-03 -.133E-03 0.300E-03
   0.668E+02 0.234E+02 0.256E+01   -.927E+02 -.420E+02 -.261E+01   0.260E+02 0.187E+02 0.564E-01   0.272E-03 0.139E-03 -.415E-04
   0.781E+02 0.173E+02 -.257E+01   -.102E+03 -.387E+02 0.224E+01   0.240E+02 0.214E+02 0.331E+00   -.116E-03 -.136E-03 -.371E-03
   0.615E+02 0.239E+02 -.596E+00   -.872E+02 -.431E+02 0.974E+00   0.257E+02 0.192E+02 -.378E+00   0.810E-04 0.101E-03 0.177E-03
   0.521E+02 -.410E+02 -.127E+01   -.816E+02 0.537E+02 0.140E+01   0.295E+02 -.127E+02 -.134E+00   0.113E-03 0.262E-03 0.157E-03
   0.534E+02 -.390E+02 0.253E+01   -.832E+02 0.516E+02 -.283E+01   0.298E+02 -.126E+02 0.306E+00   0.320E-03 0.375E-04 -.468E-03
   0.515E+02 -.415E+02 -.517E-01   -.806E+02 0.551E+02 0.908E+00   0.291E+02 -.137E+02 -.855E+00   -.108E-03 0.370E-03 0.379E-03
   -.512E+02 0.447E+02 0.131E+01   0.803E+02 -.575E+02 -.185E+01   -.291E+02 0.128E+02 0.542E+00   0.117E-03 0.294E-03 0.111E-03
   -.559E+02 0.227E+02 -.791E+01   0.863E+02 -.344E+02 0.785E+01   -.303E+02 0.117E+02 0.572E-01   0.186E-03 0.175E-03 -.355E-03
   -.517E+02 0.438E+02 0.144E+01   0.812E+02 -.564E+02 -.134E+01   -.295E+02 0.127E+02 -.981E-01   0.716E-05 0.129E-03 0.160E-04
   0.107E+02 0.666E+02 0.496E-01   -.696E+01 -.985E+02 0.508E-01   -.378E+01 0.319E+02 -.100E+00   0.173E-03 0.280E-03 0.753E-04
   -.556E+01 0.662E+02 -.524E+01   0.109E+02 -.985E+02 0.620E+01   -.536E+01 0.323E+02 -.961E+00   -.455E-04 0.430E-03 -.263E-03
   0.178E+02 0.700E+02 -.413E+01   -.146E+02 -.102E+03 0.514E+01   -.319E+01 0.317E+02 -.101E+01   -.235E-03 -.157E-03 0.333E-03
   -.934E+01 -.682E+02 -.164E+01   0.570E+01 0.100E+03 0.173E+01   0.364E+01 -.319E+02 -.873E-01   0.304E-03 0.515E-03 0.243E-03
   0.128E+02 -.573E+02 -.328E+01   -.197E+02 0.886E+02 0.292E+01   0.683E+01 -.313E+02 0.362E+00   -.261E-03 0.444E-04 -.301E-03
   -.952E+01 -.669E+02 0.331E+01   0.566E+01 0.988E+02 -.334E+01   0.386E+01 -.319E+02 0.347E-01   0.692E-05 0.105E-03 0.177E-03
   -.858E+02 0.131E+02 0.216E+01   0.114E+03 0.172E+01 -.283E+01   -.285E+02 -.148E+02 0.667E+00   0.210E-03 0.314E-03 0.199E-06
   -.786E+02 0.710E+01 0.190E+02   0.106E+03 0.858E+01 -.222E+02   -.276E+02 -.157E+02 0.320E+01   -.249E-03 0.258E-03 -.110E-03
   -.874E+02 0.127E+02 -.373E+01   0.116E+03 0.217E+01 0.383E+01   -.289E+02 -.148E+02 -.928E-01   -.155E-03 0.114E-05 0.496E-04
   0.840E+02 -.136E+02 0.276E+01   -.113E+03 -.126E+01 -.349E+01   0.285E+02 0.149E+02 0.724E+00   0.356E-03 0.431E-03 0.406E-03
   0.702E+02 0.698E+01 0.750E+00   -.969E+02 -.235E+02 -.102E+01   0.267E+02 0.166E+02 0.275E+00   -.851E-03 -.604E-04 0.105E-02
   0.854E+02 -.127E+02 0.679E+01   -.114E+03 -.215E+01 -.759E+01   0.283E+02 0.149E+02 0.798E+00   0.224E-04 0.202E-03 0.125E-03
   0.320E+02 -.810E+02 0.427E+01   -.590E+02 0.983E+02 -.518E+01   0.270E+02 -.172E+02 0.912E+00   0.159E-03 0.979E-04 -.403E-04
   0.415E+02 -.740E+02 0.893E+01   -.692E+02 0.905E+02 -.114E+02   0.277E+02 -.165E+02 0.245E+01   0.448E-03 -.121E-03 0.601E-04
   0.322E+02 -.847E+02 0.519E+01   -.594E+02 0.102E+03 -.604E+01   0.273E+02 -.177E+02 0.851E+00   0.443E-04 0.235E-04 -.128E-03
   -.351E+02 0.833E+02 0.206E+01   0.623E+02 -.101E+03 -.257E+01   -.272E+02 0.176E+02 0.511E+00   0.386E-03 0.645E-04 0.164E-03
   -.565E+02 0.573E+02 -.192E+02   0.847E+02 -.712E+02 0.211E+02   -.282E+02 0.138E+02 -.182E+01   0.144E-03 -.170E-03 0.800E-03
   -.316E+02 0.806E+02 0.256E+01   0.586E+02 -.979E+02 -.269E+01   -.270E+02 0.173E+02 0.129E+00   0.119E-04 -.256E-04 0.224E-03
   0.557E+02 0.674E+02 0.229E+01   -.571E+02 -.995E+02 -.311E+01   0.142E+01 0.321E+02 0.825E+00   0.696E-04 0.280E-03 -.288E-05
   0.574E+02 0.684E+02 0.103E+02   -.593E+02 -.100E+03 -.115E+02   0.192E+01 0.320E+02 0.128E+01   -.629E-04 -.675E-04 -.118E-04
   0.629E+02 0.685E+02 0.987E+01   -.651E+02 -.101E+03 -.114E+02   0.220E+01 0.321E+02 0.150E+01   -.151E-03 0.308E-03 -.364E-03
   -.547E+02 -.671E+02 0.463E+01   0.562E+02 0.991E+02 -.581E+01   -.147E+01 -.320E+02 0.118E+01   0.125E-03 0.418E-03 -.434E-04
   -.451E+02 -.626E+02 -.315E+02   0.459E+02 0.942E+02 0.379E+02   -.790E+00 -.316E+02 -.643E+01   -.265E-03 -.635E-03 0.296E-03
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.993E+02 -.923E+00   -.135E+01 -.320E+02 -.100E+00   0.773E-04 0.720E-04 0.183E-03
   -.135E+00 0.180E+00 0.302E+02   0.103E+00 -.563E-01 -.631E+02   0.328E-01 -.123E+00 0.329E+02   0.876E-04 0.147E-03 0.249E-03
   -.207E+02 -.439E+02 0.319E+02   0.321E+02 0.700E+02 -.473E+02   -.114E+02 -.261E+02 0.154E+02   -.801E-03 -.202E-02 0.672E-03
   -.115E+00 0.170E+01 0.493E+02   -.359E+00 -.219E+01 -.818E+02   0.473E+00 0.494E+00 0.324E+02   -.757E-04 -.183E-04 0.766E-03
   0.383E-01 -.238E+01 0.226E+02   0.326E+00 0.341E+01 -.556E+02   -.363E+00 -.103E+01 0.330E+02   0.176E-03 0.121E-03 -.963E-04
   0.307E+02 0.686E+02 -.517E+02   -.424E+02 -.973E+02 0.665E+02   0.117E+02 0.287E+02 -.148E+02   -.171E-02 -.279E-02 -.294E-02
   0.948E-02 0.280E+00 0.300E+02   -.268E+00 -.553E+00 -.628E+02   0.259E+00 0.273E+00 0.328E+02   0.239E-04 0.609E-04 -.101E-03
   0.106E+03 0.452E+02 0.253E+01   -.104E+03 -.460E+02 -.254E+01   -.194E+01 0.818E+00 0.168E-01   0.315E-04 0.128E-03 0.204E-04
   0.114E+03 0.615E+02 0.139E+02   -.111E+03 -.608E+02 -.142E+02   -.270E+01 -.688E+00 0.229E+00   0.799E-04 0.791E-03 -.128E-03
   0.115E+03 0.347E+02 0.426E+02   -.113E+03 -.360E+02 -.410E+02   -.191E+01 0.132E+01 -.159E+01   0.880E-04 -.186E-03 0.501E-03
   -.105E+03 -.444E+02 -.298E+01   0.104E+03 0.452E+02 0.262E+01   0.189E+01 -.842E+00 0.366E+00   -.623E-04 0.152E-03 0.114E-03
   -.124E+03 -.600E+02 -.819E+01   0.121E+03 0.592E+02 0.920E+01   0.309E+01 0.789E+00 -.101E+01   -.424E-04 0.108E-03 -.558E-03
   -.107E+03 -.484E+02 0.107E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.442E+00   0.145E-03 -.473E-04 0.173E-03
   -.965E+02 0.704E+02 0.289E+01   0.962E+02 -.683E+02 -.291E+01   0.330E+00 -.211E+01 0.166E-01   -.300E-04 0.259E-03 0.253E-04
   -.100E+03 0.612E+02 0.544E+01   0.995E+02 -.592E+02 -.617E+01   0.102E+01 -.198E+01 0.730E+00   -.342E-03 -.336E-03 -.871E-04
   -.102E+03 0.713E+02 0.266E+02   0.102E+03 -.693E+02 -.257E+02   0.149E-01 -.201E+01 -.954E+00   -.242E-04 0.114E-04 0.510E-03
   0.932E+02 -.756E+02 -.325E+01   -.929E+02 0.735E+02 0.283E+01   -.262E+00 0.215E+01 0.426E+00   -.386E-04 0.201E-03 0.181E-03
   0.110E+03 -.472E+02 -.174E+02   -.107E+03 0.452E+02 0.175E+02   -.220E+01 0.204E+01 -.116E+00   0.110E-03 -.407E-03 -.354E-03
   0.928E+02 -.689E+02 0.114E+02   -.925E+02 0.668E+02 -.110E+02   -.347E+00 0.207E+01 -.423E+00   -.250E-04 0.333E-03 0.561E-04
   -.103E+02 -.118E+03 0.371E+01   0.866E+01 0.116E+03 -.371E+01   0.160E+01 0.132E+01 0.224E-02   0.148E-04 0.128E-03 0.110E-03
   0.193E+02 -.116E+03 -.192E+01   -.197E+02 0.113E+03 0.112E+01   0.360E+00 0.215E+01 0.803E+00   0.661E-03 -.482E-04 -.183E-03
   -.143E+02 -.124E+03 0.289E+02   0.124E+02 0.122E+03 -.281E+02   0.183E+01 0.120E+01 -.747E+00   -.178E-03 -.618E-04 0.404E-03
   0.106E+02 0.118E+03 -.653E+01   -.894E+01 -.116E+03 0.606E+01   -.167E+01 -.137E+01 0.476E+00   0.256E-05 0.192E-03 0.466E-04
   -.543E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.954E+00 -.259E+01 -.485E+00   -.205E-03 -.219E-03 -.372E-03
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.482E+00   -.119E-03 -.138E-04 -.205E-05
   -.756E+01 0.354E+01 -.555E+02   0.766E+01 -.356E+01 0.552E+02   -.104E+00 0.188E-01 0.303E+00   0.250E-03 -.209E-03 0.971E-04
   0.183E+01 0.201E+02 -.460E+02   -.156E+01 -.201E+02 0.464E+02   -.273E+00 -.827E-02 -.435E+00   -.448E-03 0.853E-04 -.963E-05
   0.120E+00 0.309E+01 -.492E+02   -.736E-01 -.302E+01 0.495E+02   -.464E-01 -.642E-01 -.287E+00   0.146E-03 0.110E-03 0.147E-03
   0.115E+02 0.668E+01 0.444E+02   -.114E+02 -.645E+01 -.449E+02   -.147E+00 -.232E+00 0.597E+00   -.285E-03 0.430E-03 -.214E-03
   0.928E+01 -.137E+02 0.523E+02   -.955E+01 0.136E+02 -.516E+02   0.262E+00 0.729E-01 -.717E+00   -.186E-03 0.231E-04 -.323E-03
   0.108E+01 -.506E+00 0.546E+02   -.104E+01 0.484E+00 -.546E+02   -.441E-01 0.231E-01 0.192E-01   0.279E-04 -.331E-04 -.106E-03
   0.353E+01 -.340E+00 -.622E+02   -.344E+01 0.308E+00 0.619E+02   -.864E-01 0.326E-01 0.324E+00   0.297E-03 -.437E-04 0.241E-04
   0.708E+01 -.189E+02 -.557E+02   -.754E+01 0.187E+02 0.554E+02   0.460E+00 0.196E+00 0.263E+00   -.122E-03 -.279E-04 0.151E-04
   0.204E+01 0.424E+01 -.310E+02   -.193E+01 -.411E+01 0.321E+02   -.108E+00 -.130E+00 -.107E+01   0.942E-04 0.618E-04 0.433E-03
   -.600E+01 0.217E+01 0.437E+02   0.593E+01 -.216E+01 -.442E+02   0.693E-01 -.501E-02 0.562E+00   0.827E-04 -.212E-04 0.236E-03
   -.133E+02 -.912E+01 0.254E+02   0.131E+02 0.855E+01 -.265E+02   0.228E+00 0.571E+00 0.113E+01   -.273E-03 0.392E-03 0.586E-04
   0.331E+01 0.343E+01 0.730E+02   -.319E+01 -.336E+01 -.723E+02   -.123E+00 -.708E-01 -.671E+00   0.388E-04 -.111E-03 0.454E-03
   0.103E+02 0.412E+02 0.997E+00   -.113E+02 -.404E+02 -.894E+00   0.997E+00 -.741E+00 -.104E+00   0.153E-03 0.371E-03 0.621E-04
   0.693E+01 0.352E+02 0.668E+01   -.812E+01 -.348E+02 -.655E+01   0.119E+01 -.400E+00 -.129E+00   -.324E-03 -.720E-04 -.159E-03
   0.112E+02 0.426E+02 -.164E+01   -.122E+02 -.417E+02 0.213E+01   0.103E+01 -.957E+00 -.491E+00   -.222E-03 0.275E-03 0.353E-03
   -.847E+01 -.417E+02 0.191E+01   0.952E+01 0.409E+02 -.199E+01   -.105E+01 0.834E+00 0.787E-01   0.288E-03 0.417E-03 0.321E-03
   -.140E+02 -.319E+02 -.241E+01   0.158E+02 0.309E+02 0.237E+01   -.174E+01 0.104E+01 0.467E-01   -.822E-03 -.226E-03 -.422E-04
   -.859E+01 -.416E+02 0.328E+01   0.966E+01 0.409E+02 -.298E+01   -.107E+01 0.763E+00 -.299E+00   0.248E-04 0.359E-03 0.216E-03
   -.412E+02 -.131E+02 0.164E+01   0.411E+02 0.118E+02 -.154E+01   0.152E+00 0.130E+01 -.979E-01   0.130E-03 0.178E-03 0.870E-04
   -.438E+02 -.642E+01 0.629E+01   0.438E+02 0.552E+01 -.644E+01   0.137E-01 0.902E+00 0.159E+00   0.661E-03 0.122E-03 0.282E-03
   -.461E+02 -.176E+02 0.527E+00   0.455E+02 0.161E+02 0.117E+00   0.557E+00 0.148E+01 -.645E+00   -.182E-03 -.186E-03 0.367E-03
   0.425E+02 0.143E+02 0.392E+01   -.421E+02 -.130E+02 -.410E+01   -.346E+00 -.127E+01 0.178E+00   0.406E-03 0.224E-03 0.385E-04
   0.464E+02 0.509E+00 -.717E+01   -.464E+02 0.149E+01 0.693E+01   0.173E-01 -.200E+01 0.234E+00   0.321E-03 -.328E-03 -.169E-03
   0.402E+02 0.121E+02 0.293E+01   -.401E+02 -.108E+02 -.265E+01   -.129E+00 -.128E+01 -.284E+00   -.139E-03 -.201E-04 0.193E-03
   0.316E+02 -.285E+02 0.337E+00   -.305E+02 0.290E+02 -.233E+00   -.113E+01 -.507E+00 -.103E+00   0.179E-03 0.209E-03 0.100E-03
   0.250E+02 -.235E+02 -.335E+00   -.244E+02 0.242E+02 -.526E+00   -.513E+00 -.706E+00 0.862E+00   0.405E-04 0.185E-03 -.245E-03
   0.326E+02 -.279E+02 0.398E+01   -.315E+02 0.283E+02 -.337E+01   -.113E+01 -.398E+00 -.616E+00   0.725E-04 0.831E-04 0.152E-03
   -.309E+02 0.279E+02 -.558E-01   0.297E+02 -.284E+02 -.962E-01   0.123E+01 0.553E+00 0.152E+00   0.110E-03 0.455E-03 0.380E-04
   -.170E+02 0.180E+02 -.165E+02   0.167E+02 -.182E+02 0.148E+02   0.274E+00 0.210E+00 0.171E+01   0.277E-03 -.435E-04 -.791E-03
   -.306E+02 0.295E+02 0.303E+01   0.294E+02 -.301E+02 -.263E+01   0.115E+01 0.527E+00 -.395E+00   0.201E-03 -.659E-04 0.608E-04
   0.828E+00 0.101E+01 -.779E+02   -.915E+00 -.124E+01 0.858E+02   0.872E-01 0.230E+00 -.783E+01   0.643E-05 -.128E-04 -.518E-04
   -.123E+02 -.209E+02 -.339E+02   0.144E+02 0.260E+02 0.372E+02   -.210E+01 -.508E+01 -.335E+01   -.803E-04 -.177E-03 -.180E-03
   -.327E+00 -.371E+00 -.755E+02   0.378E+00 0.431E+00 0.834E+02   -.505E-01 -.592E-01 -.785E+01   0.289E-05 0.205E-05 -.708E-05
   -.134E-01 0.342E+00 -.750E+02   0.147E-01 -.371E+00 0.828E+02   -.752E-03 0.295E-01 -.786E+01   0.532E-05 0.453E-06 0.392E-04
   -.158E+01 -.656E+01 0.514E+02   0.175E+01 0.719E+01 -.581E+02   -.175E+00 -.637E+00 0.665E+01   -.976E-04 -.194E-03 0.249E-03
   -.766E+00 -.406E+00 -.713E+02   0.855E+00 0.484E+00 0.792E+02   -.881E-01 -.780E-01 -.787E+01   0.930E-07 0.316E-05 0.856E-04
   0.199E+02 0.418E+02 -.323E+02   -.226E+02 -.481E+02 0.357E+02   0.271E+01 0.629E+01 -.345E+01   -.177E-04 -.638E-04 0.614E-04
 -----------------------------------------------------------------------------------------------
   -.228E+00 -.136E+01 -.979E+02   0.210E-12 -.519E-12 -.391E-12   0.228E+00 0.136E+01 0.979E+02   0.208E-02 0.471E-02 0.474E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84575      0.68222      0.43313         0.000602      0.000997      0.000335
      2.71831      0.59488      7.40918        -0.002005      0.000225      0.000247
      2.89434      0.69383     14.24635        -0.001589     -0.000298      0.001109
      1.87334      7.54394      6.39522         0.001776      0.001434      0.000717
      1.99860      7.58384     13.29027         0.001106      0.001341     -0.001447
      1.86966      7.54928     20.22119        -0.000305      0.000382      0.000600
      7.54979      2.10940      0.43812         0.001115      0.000524      0.000699
      7.62613      2.08272      7.38496         0.003933     -0.000115      0.002025
      7.48987      2.11051     14.26858         0.001005     -0.001488      0.001852
     -2.65606      6.12059      6.36944         0.000943      0.000738     -0.000267
     -2.85127      6.21925     13.26102        -0.002321      0.000337     -0.001298
     -2.70315      6.13168     20.21443         0.000074      0.000702      0.000089
      3.94399      5.47248      0.44119         0.000380      0.001146      0.000309
      3.97415      5.55300      7.38274         0.000981     -0.002580     -0.001075
      3.95468      5.47432     14.28726        -0.000508      0.002586      0.000940
      0.82634      2.87794      6.41858         0.000554      0.002660      0.000297
      0.77742      2.42910     13.07215        -0.000066     -0.006912     -0.004374
      0.82401      2.83817     20.20044         0.000512     -0.000424     -0.000325
      1.94212      7.59648      3.89607         0.000482      0.001868      0.000579
      1.97710      7.55586     10.79710        -0.009030     -0.004624     -0.001492
      1.94673      7.58718     17.72281         0.000359      0.000953      0.001086
      2.90612      0.72449      2.93496         0.000777      0.001107      0.000357
      2.96416      0.74911      9.88843        -0.001257     -0.000823     -0.000132
      2.87801      0.72513     16.75162         0.000003      0.001484      0.001237
     -2.74313      6.14570      3.87355         0.002200      0.000737     -0.000632
     -2.73598      6.12923     10.77725         0.006288     -0.003369     -0.001147
     -2.75053      6.13889     17.71199         0.000045     -0.000269      0.000417
      7.46746      2.15067      2.93842         0.000253      0.001402      0.000481
      7.36777      2.22592      9.86050         0.001843     -0.000383      0.000861
      7.47823      2.18226     16.76608        -0.002243      0.000461      0.002113
      0.82782      2.76838      3.91253         0.000350      0.000705      0.000090
      0.86176      3.00644     10.65749         0.000562      0.001580     -0.002678
      0.82665      2.82859     17.69488         0.000496      0.000805      0.000081
      3.95439      5.38452      2.94222         0.000875      0.000790      0.000433
      3.94389      5.44724      9.88403        -0.000716      0.000898     -0.002066
      3.94164      5.32085     16.78292         0.000373     -0.001952      0.000891
     -0.83988      4.02075      1.68568         0.000687      0.000908      0.000376
     -0.89400      4.07709      8.60394         0.001685      0.002435      0.001690
     -0.82082      4.00297     15.45111         0.000108     -0.001619      0.000876
      5.62178      4.25912      5.13482         0.001868      0.001349     -0.000662
      5.69103      4.17962     12.04630         0.000233     -0.000049     -0.001035
      5.62561      4.24282     18.97167        -0.000490     -0.000103      0.000654
      1.71007      5.52084      1.69290         0.000648      0.001252      0.000786
      1.72102      5.56298      8.60347        -0.000566      0.000581     -0.001388
      1.71255      5.55176     15.52244         0.000464      0.001220      0.001229
      3.06002      2.72463      5.15633        -0.000184      0.001480      0.000146
      3.06912      2.69606     11.99270        -0.000315      0.000583     -0.000779
      3.06397      2.74482     18.94864         0.001047      0.000377     -0.000162
     -0.85695      6.99239      1.68278         0.000691      0.001323      0.000224
     -0.84810      6.98429      8.63721         0.000709     -0.000207     -0.000827
     -0.86854      6.99474     15.51917        -0.001356      0.000806      0.001126
      5.65196      1.28840      5.15192         0.001170      0.001424      0.001293
      5.65609      1.25488     12.03700        -0.000549     -0.000274     -0.000773
      5.63955      1.28095     18.95659        -0.000156      0.001356      0.000615
      5.02906      1.03176      1.64352         0.000783      0.001163      0.000167
      4.98855      1.04152      8.46573        -0.002061      0.001322     -0.000463
      5.03866      1.03002     15.50181        -0.000259     -0.000031     -0.000764
     -0.24770      7.25135      5.10357         0.001029      0.001665      0.001449
     -0.16030      7.19241     12.06064        -0.003566      0.000689      0.006364
     -0.24659      7.24026     18.91390         0.000394      0.000671      0.000056
      6.15131      3.83445      1.63380         0.000545      0.000933     -0.000295
      6.12235      3.84143      8.44812         0.001690     -0.001555      0.000554
      6.15389      3.86803     15.45654         0.000192      0.000358     -0.001808
     -1.36542      4.41308      5.08885         0.001729      0.000347      0.000441
     -1.34888      4.52857     12.13108         0.000529     -0.002231      0.004723
     -1.36865      4.43247     18.94200        -0.000117      0.000505      0.000850
      3.15277      3.40040      1.64166         0.000273      0.001107      0.000231
      3.16570      3.44909      8.54602        -0.000136     -0.001029      0.000792
      3.09854      3.39448     15.41060        -0.001011      0.000471     -0.002461
      1.62452      4.85215      5.10181         0.000657      0.001866     -0.000887
      1.60436      4.75094     12.28549        -0.001887     -0.002552      0.002925
      1.61512      4.86296     18.94564         0.000062      0.000186      0.000578
      4.77760      8.26801      1.91497         0.000477      0.000743      0.001515
      4.72178      8.19926      9.13431        -0.000864     -0.002720     -0.001392
      4.76578      8.26511     15.85996        -0.000374      0.000089      0.002039
      4.78039      8.25765      5.36397         0.001068      0.000947     -0.002088
      0.06491      0.21309     11.82893        -0.005201     -0.007449     -0.006714
      4.77660      8.26471     19.16366         0.000071      0.000207      0.000418
      1.19381      2.06703      1.66300         0.000267      0.000830      0.000220
      1.18344      2.03991      8.56409        -0.000479      0.001038     -0.000828
      1.16880      2.02039     15.51445        -0.000650     -0.000256     -0.000937
      3.57686      6.19723      5.10145         0.000608      0.001085     -0.000057
      3.55855      6.13161     12.12458        -0.001746     -0.000411     -0.000119
      3.57399      6.19079     18.96698         0.000011      0.000270      0.000134
      2.38601      8.27059      1.66334         0.000522      0.000862      0.000505
      7.09667      0.02668      8.54199        -0.001844      0.000274      0.001121
      7.18679      0.01001     15.54627        -0.000226     -0.000587      0.000192
     -2.38621      8.26822      5.09160         0.000758      0.000998      0.000127
     -2.17741      8.24425     12.05120        -0.003067      0.000049      0.000764
     -2.37737      8.26975     18.95990         0.000163      0.000408      0.000354
      5.96986      6.19690      1.65789         0.000509      0.000857      0.000202
     -3.43596      6.18275      8.51451         0.003101     -0.001367      0.000269
      5.94203      6.22447     15.53688        -0.000083      0.000406     -0.000120
      8.35743      2.05361      5.09718         0.000477      0.000624      0.000551
      7.98352      2.26445     12.05070         0.000384     -0.002013      0.001598
      8.35378      2.07102     18.96250         0.000253      0.000416      0.000393
      0.01581      5.51625      6.83681         0.000887      0.000314      0.000192
      0.00806      5.58081     13.85710        -0.000717     -0.000470      0.002113
      0.00297      5.52286     20.69485         0.000557      0.001070      0.000412
      4.75582      2.79125      6.78608        -0.000083      0.002853      0.000262
      4.74197      2.73409     13.78555        -0.000566     -0.000135     -0.001011
      4.77195      2.75022     20.66568        -0.000057      0.000692      0.000303
      4.78077      2.75510      3.38193         0.000948      0.000938      0.000337
      4.75776      2.74647     10.25552         0.000162     -0.000040      0.000075
      4.77467      2.78421     17.25585         0.000224      0.000533     -0.000258
     -0.00307      5.51661      3.37095         0.000234      0.001595      0.000295
      0.05036      5.44790     10.30876        -0.000095      0.002171      0.001835
     -0.00302      5.49259     17.24500        -0.000247     -0.000068      0.000803
      3.67646      0.25016      1.67285         0.000632      0.000921      0.000244
      3.65624      0.23560      8.59320        -0.001017      0.002870      0.000170
      3.68301      0.25633     15.51725        -0.000668     -0.001119     -0.000248
      1.10752      8.02766      5.13096         0.000782      0.002503      0.000925
      1.17591      8.00235     12.04538        -0.002894     -0.000478      0.000731
      1.10588      8.02236     18.95653         0.000321     -0.000840      0.000215
      7.50268      3.05083      1.67301         0.000993      0.000808      0.000442
      7.47967      3.07871      8.56321        -0.000587     -0.001979      0.001387
      7.49143      3.06730     15.49829         0.000699      0.000409     -0.001005
     -2.70685      5.21042      5.10989         0.000137      0.000207      0.000034
     -2.73753      5.25471     12.05397         0.000488     -0.001716      0.000480
     -2.72071      5.21563     18.96341         0.001171      0.001274      0.000321
      3.15544      4.96250      1.67885         0.000327      0.001023      0.000406
      3.16919      5.01240      8.59290         0.002841      0.001303      0.000542
      3.14088      4.95260     15.50922        -0.001199      0.001254     -0.000650
      1.61495      3.29002      5.14274         0.001726      0.001020      0.000009
      1.61058      3.21867     11.99611         0.000823     -0.001612     -0.000231
      1.61683      3.29990     18.95084        -0.001083      0.000585     -0.000392
      4.76960      8.22897      6.34129         0.000792     -0.000165      0.000114
      0.39935      1.04135     12.32500        -0.003939     -0.009061     -0.010000
     -4.76893      8.27227     20.14246         0.000251      0.000414     -0.000320
      4.77783      8.26426      2.89324         0.000619      0.000865      0.000324
      0.10321      0.33635     10.81629        -0.005463     -0.010960     -0.010153
     -4.77492      8.27532     16.83946         0.000152      0.000544      0.001524
      4.37481      7.38864      9.57285        -0.003673     -0.012177     -0.005127
 -----------------------------------------------------------------------------------
    total drift:                                0.002084      0.003304     -0.006510


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70468732 eV

  energy  without entropy=     -941.70468732  energy(sigma->0) =     -941.70468732
 
 d Force = 0.7544168E-04[ 0.742E-04, 0.767E-04]  d Energy = 0.7589599E-04-0.454E-06
 d Force = 0.9199083E-02[ 0.919E-02, 0.920E-02]  d Ewald  = 0.9199505E-02-0.421E-06


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.55962     -4.48767     -0.30266
     -4.48767    -51.63935      0.02883
     -0.30266      0.02883    -49.87713
  FORCES: max atom, RMS     0.015907    0.003372
  FORCE total and by dimension    0.038883    0.012177
  Stress total and by dimension   86.907140   51.639348
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.729E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5228
 eigenvalue spectrum of G is  0.2139  0.8316


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


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

 real space projection operators:
  total allocation   :      61458.93 KBytes
  max/ min on nodes  :       5759.88       4792.51

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.23: real time    7.27


----------------------------------------- Iteration   42(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  4266
 total energy-change (2. order) : 0.1012361E-04  (-0.2549588E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841500 magnetization 

 Broyden mixing:
  rms(total) = 0.52251E-03    rms(broyden)= 0.52123E-03
  rms(prec ) = 0.52848E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.99307608
  -Hartree energ DENC   =    -17320.50776851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94278997
  PAW double counting   =    101777.96702368  -101774.52397593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65807122
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70467761 eV

  energy without entropy =     -941.70467761  energy(sigma->0) =     -941.70467761


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




----------------------------------------- Iteration   42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.59: real time    0.59
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    1.01

 eigenvalue-minimisations  :  3241
 total energy-change (2. order) :-0.4937610E-06  (-0.6201122E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841498 magnetization 

 Broyden mixing:
  rms(total) = 0.19351E-03    rms(broyden)= 0.19309E-03
  rms(prec ) = 0.20382E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0906
  1.0906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.99307608
  -Hartree energ DENC   =    -17320.50569922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94264083
  PAW double counting   =    101777.93932468  -101774.49625921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66000957
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70467810 eV

  energy without entropy =     -941.70467810  energy(sigma->0) =     -941.70467810


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




----------------------------------------- Iteration   42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.85: real time    0.85

 eigenvalue-minimisations  :  2378
 total energy-change (2. order) : 0.7610652E-07  (-0.2489246E-07)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841502 magnetization 

 Broyden mixing:
  rms(total) = 0.10294E-03    rms(broyden)= 0.10286E-03
  rms(prec ) = 0.10897E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5996
  1.0269  2.1723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.99307608
  -Hartree energ DENC   =    -17320.50549035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94261927
  PAW double counting   =    101777.91810049  -101774.47500169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66023015
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70467802 eV

  energy without entropy =     -941.70467802  energy(sigma->0) =     -941.70467802


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




----------------------------------------- Iteration   42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.41: real time    0.41
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.77: real time    0.77

 eigenvalue-minimisations  :  1855
 total energy-change (2. order) : 0.1746230E-07  (-0.1443235E-07)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841502 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.99307608
  -Hartree energ DENC   =    -17320.50555174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94261487
  PAW double counting   =    101777.89666044  -101774.45352792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66019806
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70467801 eV

  energy without entropy =     -941.70467801  energy(sigma->0) =     -941.70467801


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




 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 -71.2507       2 -71.6411       3 -71.5777       4 -71.3780       5 -71.7979
       6 -71.2406       7 -71.2389       8 -71.6270       9 -71.6104      10 -71.4176
      11 -71.7465      12 -71.2556      13 -71.2530      14 -71.5255      15 -71.5877
      16 -71.3832      17 -72.0719      18 -71.2388      19 -71.3376      20 -71.8017
      21 -71.3051      22 -71.2377      23 -71.6534      24 -71.4479      25 -71.3514
      26 -71.7173      27 -71.3150      28 -71.2280      29 -71.7148      30 -71.4315
      31 -71.3385      32 -71.7466      33 -71.3171      34 -71.2401      35 -71.7298
      36 -71.4487      37 -71.4663      38 -71.8190      39 -71.7829      40 -71.6161
      41 -72.0382      42 -71.5170      43 -71.4722      44 -71.7561      45 -71.7435
      46 -71.6227      47 -71.9631      48 -71.5129      49 -71.4711      50 -71.8231
      51 -71.7727      52 -71.5921      53 -72.1140      54 -71.5002      55 -71.4472
      56 -71.8758      57 -71.7093      58 -71.5663      59 -72.1247      60 -71.4860
      61 -71.4419      62 -71.8309      63 -71.6981      64 -71.5633      65 -72.0459
      66 -71.4967      67 -71.4525      68 -71.7815      69 -71.7340      70 -71.5795
      71 -72.0398      72 -71.4911      73 -70.9227      74 -71.5005      75 -71.0874
      76 -71.0889      77 -73.3975      78 -70.9729      79 -44.3501      80 -44.9484
      81 -44.6947      82 -44.4527      83 -45.2547      84 -44.3769      85 -44.3188
      86 -44.7500      87 -44.5228      88 -44.4659      89 -44.9460      90 -44.3793
      91 -44.3207      92 -44.8319      93 -44.5344      94 -44.4529      95 -45.0749
      96 -44.3678      97 -44.8670      98 -44.8937      99 -44.6453     100 -44.7203
     101 -45.0312     102 -44.5664     103 -44.7144     104 -45.0856     105 -44.8097
     106 -44.6207     107 -45.0483     108 -44.7253     109 -86.2861     110 -86.6774
     111 -86.5529     112 -86.4020     113 -86.8785     114 -86.3194     115 -86.2811
     116 -86.6722     117 -86.5624     118 -86.4204     119 -86.8116     120 -86.3305
     121 -86.2894     122 -86.6424     123 -86.5613     124 -86.4189     125 -86.8956
     126 -86.3271     127 -35.8453     128 -36.6918     129 -35.6911     130 -35.6505
     131 -36.2494     132 -35.7144     133 -36.2221
 
 
 
 E-fermi :   2.2558     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2194      2.00000
      3     -36.1963      2.00000
      4     -36.1617      2.00000
      5     -36.1466      2.00000
      6     -36.0857      2.00000
      7     -36.0609      2.00000
      8     -36.0275      2.00000
      9     -35.9755      2.00000
     10     -35.9556      2.00000
     11     -35.9190      2.00000
     12     -35.8776      2.00000
     13     -35.8536      2.00000
     14     -35.8436      2.00000
     15     -35.8218      2.00000
     16     -35.8134      2.00000
     17     -35.7597      2.00000
     18     -35.7367      2.00000
     19     -35.6858      2.00000
     20     -35.6603      2.00000
     21     -35.6492      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5011      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6251      2.00000
     32     -18.5520      2.00000
     33     -18.5350      2.00000
     34     -18.4083      2.00000
     35     -18.3705      2.00000
     36     -18.2973      2.00000
     37     -18.2740      2.00000
     38     -18.2349      2.00000
     39     -18.2330      2.00000
     40     -18.1564      2.00000
     41     -18.1346      2.00000
     42     -18.0878      2.00000
     43     -18.0756      2.00000
     44     -18.0671      2.00000
     45     -18.0112      2.00000
     46     -18.0047      2.00000
     47     -17.9804      2.00000
     48     -17.8987      2.00000
     49     -17.8957      2.00000
     50     -17.6696      2.00000
     51     -17.5608      2.00000
     52     -17.5159      2.00000
     53     -17.5052      2.00000
     54     -17.4724      2.00000
     55     -17.4300      2.00000
     56     -17.4109      2.00000
     57     -17.3944      2.00000
     58     -17.3579      2.00000
     59     -17.3413      2.00000
     60     -17.3190      2.00000
     61     -17.2985      2.00000
     62     -17.2940      2.00000
     63     -17.2820      2.00000
     64     -17.2622      2.00000
     65     -17.2428      2.00000
     66     -17.2357      2.00000
     67     -17.1962      2.00000
     68     -17.1790      2.00000
     69     -17.1743      2.00000
     70     -17.1624      2.00000
     71     -17.1559      2.00000
     72     -17.1496      2.00000
     73     -17.1405      2.00000
     74     -17.1343      2.00000
     75     -17.1184      2.00000
     76     -17.1039      2.00000
     77     -17.0873      2.00000
     78     -17.0797      2.00000
     79     -17.0607      2.00000
     80     -17.0557      2.00000
     81     -17.0515      2.00000
     82     -17.0290      2.00000
     83     -17.0117      2.00000
     84     -17.0114      2.00000
     85     -17.0072      2.00000
     86     -16.9883      2.00000
     87     -16.9804      2.00000
     88     -16.9773      2.00000
     89     -16.9655      2.00000
     90     -16.9630      2.00000
     91     -16.9558      2.00000
     92     -16.9456      2.00000
     93     -16.9410      2.00000
     94     -16.9293      2.00000
     95     -16.9120      2.00000
     96     -16.9026      2.00000
     97     -16.8850      2.00000
     98     -16.8776      2.00000
     99     -16.8710      2.00000
    100     -16.8588      2.00000
    101     -16.8457      2.00000
    102     -16.8422      2.00000
    103     -16.8310      2.00000
    104     -16.8276      2.00000
    105     -16.8179      2.00000
    106     -16.8100      2.00000
    107     -16.8021      2.00000
    108     -16.7889      2.00000
    109     -16.7807      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7385      2.00000
    113     -16.7173      2.00000
    114     -16.7155      2.00000
    115     -16.7132      2.00000
    116     -16.7076      2.00000
    117     -16.6935      2.00000
    118     -16.6908      2.00000
    119     -16.6738      2.00000
    120     -16.6613      2.00000
    121     -16.6463      2.00000
    122     -16.6330      2.00000
    123     -16.6132      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5896      2.00000
    127     -16.5795      2.00000
    128     -16.5760      2.00000
    129     -16.5558      2.00000
    130     -16.5541      2.00000
    131     -16.5401      2.00000
    132     -16.5020      2.00000
    133     -16.5002      2.00000
    134     -16.4687      2.00000
    135     -16.4310      2.00000
    136     -16.4306      2.00000
    137     -16.4131      2.00000
    138     -16.3657      2.00000
    139     -16.3572      2.00000
    140     -15.7478      2.00000
    141     -15.6808      2.00000
    142     -15.6696      2.00000
    143     -15.6372      2.00000
    144     -15.5587      2.00000
    145     -15.5037      2.00000
    146     -15.4703      2.00000
    147     -15.4626      2.00000
    148     -15.4397      2.00000
    149     -15.4378      2.00000
    150     -15.4126      2.00000
    151     -15.3827      2.00000
    152     -15.3509      2.00000
    153     -15.3476      2.00000
    154     -15.3456      2.00000
    155     -15.3342      2.00000
    156     -15.3278      2.00000
    157     -15.2938      2.00000
    158     -15.2734      2.00000
    159     -15.2675      2.00000
    160     -15.2379      2.00000
    161     -15.2068      2.00000
    162     -15.1934      2.00000
    163     -15.1903      2.00000
    164     -15.1853      2.00000
    165     -15.1830      2.00000
    166     -15.1623      2.00000
    167     -15.1457      2.00000
    168     -15.1342      2.00000
    169     -15.1279      2.00000
    170     -15.1190      2.00000
    171     -15.1024      2.00000
    172     -15.0997      2.00000
    173     -15.0782      2.00000
    174     -15.0703      2.00000
    175     -15.0698      2.00000
    176     -15.0217      2.00000
    177     -15.0068      2.00000
    178     -15.0048      2.00000
    179     -14.9857      2.00000
    180     -14.9764      2.00000
    181     -14.9725      2.00000
    182     -14.9432      2.00000
    183     -14.9387      2.00000
    184     -14.9331      2.00000
    185     -14.9293      2.00000
    186     -14.9038      2.00000
    187     -14.8791      2.00000
    188     -14.8727      2.00000
    189     -14.8417      2.00000
    190     -14.8392      2.00000
    191     -14.8373      2.00000
    192     -14.7762      2.00000
    193     -14.7718      2.00000
    194     -14.7565      2.00000
    195     -14.6567      2.00000
    196     -14.6414      2.00000
    197     -14.5368      2.00000
    198     -14.4706      2.00000
    199      -6.1892      2.00000
    200      -5.4864      2.00000
    201      -5.2167      2.00000
    202      -5.1763      2.00000
    203      -5.1630      2.00000
    204      -5.1039      2.00000
    205      -5.0172      2.00000
    206      -4.9980      2.00000
    207      -4.9576      2.00000
    208      -4.9084      2.00000
    209      -4.8972      2.00000
    210      -4.8267      2.00000
    211      -4.7770      2.00000
    212      -4.7624      2.00000
    213      -4.6779      2.00000
    214      -4.6713      2.00000
    215      -4.6572      2.00000
    216      -4.6038      2.00000
    217      -4.6024      2.00000
    218      -3.3589      2.00000
    219      -3.3205      2.00000
    220      -3.2831      2.00000
    221      -3.2366      2.00000
    222      -3.1514      2.00000
    223      -3.1007      2.00000
    224      -3.0837      2.00000
    225      -3.0532      2.00000
    226      -3.0512      2.00000
    227      -2.9799      2.00000
    228      -2.9668      2.00000
    229      -2.9568      2.00000
    230      -2.9287      2.00000
    231      -2.9171      2.00000
    232      -2.8986      2.00000
    233      -2.8753      2.00000
    234      -2.8577      2.00000
    235      -2.8524      2.00000
    236      -2.8344      2.00000
    237      -2.8121      2.00000
    238      -2.7974      2.00000
    239      -2.7843      2.00000
    240      -2.7755      2.00000
    241      -2.7657      2.00000
    242      -2.7515      2.00000
    243      -2.7285      2.00000
    244      -2.7115      2.00000
    245      -2.6759      2.00000
    246      -2.6601      2.00000
    247      -2.6439      2.00000
    248      -2.6381      2.00000
    249      -2.6263      2.00000
    250      -2.6173      2.00000
    251      -2.5993      2.00000
    252      -2.5936      2.00000
    253      -2.5502      2.00000
    254      -2.5266      2.00000
    255      -2.5157      2.00000
    256      -2.5116      2.00000
    257      -2.4941      2.00000
    258      -2.4752      2.00000
    259      -2.4626      2.00000
    260      -2.4536      2.00000
    261      -2.3982      2.00000
    262      -2.3836      2.00000
    263      -2.3721      2.00000
    264      -2.3584      2.00000
    265      -2.3528      2.00000
    266      -2.3256      2.00000
    267      -2.3075      2.00000
    268      -2.2945      2.00000
    269      -2.2877      2.00000
    270      -2.2087      2.00000
    271      -2.2041      2.00000
    272      -2.1985      2.00000
    273      -2.1785      2.00000
    274      -2.1747      2.00000
    275      -2.1725      2.00000
    276      -1.9473      2.00000
    277      -1.6403      2.00000
    278      -1.3339      2.00000
    279      -1.2593      2.00000
    280      -1.2420      2.00000
    281      -1.0770      2.00000
    282      -1.0636      2.00000
    283      -1.0099      2.00000
    284      -0.9574      2.00000
    285      -0.9196      2.00000
    286      -0.9152      2.00000
    287      -0.8834      2.00000
    288      -0.8658      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7606      2.00000
    292      -0.7505      2.00000
    293      -0.7173      2.00000
    294      -0.7123      2.00000
    295      -0.6770      2.00000
    296      -0.6503      2.00000
    297      -0.6422      2.00000
    298      -0.6261      2.00000
    299      -0.6085      2.00000
    300      -0.5888      2.00000
    301      -0.5740      2.00000
    302      -0.5643      2.00000
    303      -0.5541      2.00000
    304      -0.5366      2.00000
    305      -0.5184      2.00000
    306      -0.4949      2.00000
    307      -0.4547      2.00000
    308      -0.4363      2.00000
    309      -0.4127      2.00000
    310      -0.4062      2.00000
    311      -0.4016      2.00000
    312      -0.3899      2.00000
    313      -0.3856      2.00000
    314      -0.3762      2.00000
    315      -0.3705      2.00000
    316      -0.3510      2.00000
    317      -0.3205      2.00000
    318      -0.3102      2.00000
    319      -0.2946      2.00000
    320      -0.2838      2.00000
    321      -0.2682      2.00000
    322      -0.2594      2.00000
    323      -0.2311      2.00000
    324      -0.2268      2.00000
    325      -0.1931      2.00000
    326      -0.1846      2.00000
    327      -0.1360      2.00000
    328      -0.1296      2.00000
    329      -0.1202      2.00000
    330      -0.1132      2.00000
    331      -0.1022      2.00000
    332      -0.0965      2.00000
    333      -0.0757      2.00000
    334      -0.0634      2.00000
    335      -0.0359      2.00000
    336      -0.0069      2.00000
    337       0.0008      2.00000
    338       0.0214      2.00000
    339       0.0595      2.00000
    340       0.0711      2.00000
    341       0.0911      2.00000
    342       0.1461      2.00000
    343       0.1547      2.00000
    344       0.1623      2.00000
    345       0.1742      2.00000
    346       0.2077      2.00000
    347       0.2205      2.00000
    348       0.2275      2.00000
    349       0.2612      2.00000
    350       0.2659      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2827      2.00000
    354       0.3082      2.00000
    355       0.3605      2.00000
    356       0.3667      2.00000
    357       0.3738      2.00000
    358       0.3899      2.00000
    359       0.3997      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4443      2.00000
    363       0.5064      2.00000
    364       0.5101      2.00000
    365       0.5558      2.00000
    366       0.6335      2.00000
    367       0.6363      2.00000
    368       0.7346      2.00000
    369       0.7666      2.00000
    370       0.7898      2.00000
    371       0.8849      2.00000
    372       0.9079      2.00000
    373       0.9267      2.00000
    374       0.9808      2.00000
    375       0.9977      2.00000
    376       1.0060      2.00000
    377       1.0260      2.00000
    378       1.0331      2.00000
    379       1.0628      2.00000
    380       1.0635      2.00000
    381       1.0900      2.00000
    382       1.1088      2.00000
    383       1.1327      2.00000
    384       1.1545      2.00000
    385       1.1656      2.00000
    386       1.1726      2.00000
    387       1.1886      2.00000
    388       1.1973      2.00000
    389       1.2067      2.00000
    390       1.2293      2.00000
    391       1.2493      2.00000
    392       1.2777      2.00000
    393       1.2817      2.00000
    394       1.3007      2.00000
    395       1.3063      2.00000
    396       1.3091      2.00000
    397       1.3308      2.00000
    398       1.3598      2.00000
    399       1.3970      2.00000
    400       1.4118      2.00000
    401       1.4253      2.00000
    402       1.4381      2.00000
    403       1.4472      2.00000
    404       1.4674      2.00000
    405       1.4700      2.00000
    406       1.4756      2.00000
    407       1.4967      2.00000
    408       1.5107      2.00000
    409       1.5200      2.00000
    410       1.5575      2.00000
    411       1.5651      2.00000
    412       1.5743      2.00000
    413       1.6015      2.00000
    414       1.6107      2.00000
    415       1.6206      2.00000
    416       1.6386      2.00000
    417       1.6583      2.00000
    418       1.6862      2.00000
    419       1.7052      2.00000
    420       1.7228      2.00000
    421       1.7263      2.00000
    422       1.7563      2.00000
    423       1.7622      2.00000
    424       1.8231      2.00000
    425       1.8296      2.00000
    426       1.8434      2.00000
    427       1.8982      2.00000
    428       1.8992      2.00000
    429       1.9250      2.00000
    430       1.9747      2.00000
    431       1.9811      2.00000
    432       1.9944      2.00000
    433       7.0309      0.00000
    434       7.6764      0.00000
    435       7.7367      0.00000
    436       8.1221      0.00000
    437       8.1595      0.00000
    438       8.2570      0.00000
    439       8.3522      0.00000
    440       8.4157      0.00000
    441       8.4310      0.00000
    442       8.4875      0.00000
    443       8.5137      0.00000
    444       8.5517      0.00000
    445       8.5681      0.00000
    446       8.5924      0.00000
    447       8.6107      0.00000
    448       8.6432      0.00000
    449       8.7007      0.00000
    450       8.7081      0.00000
    451       8.7349      0.00000
    452       8.7502      0.00000
    453       8.7718      0.00000
    454       8.8052      0.00000
    455       8.8397      0.00000
    456       8.8547      0.00000
    457       8.8816      0.00000
    458       8.8910      0.00000
    459       8.9213      0.00000
    460       8.9289      0.00000
    461       8.9331      0.00000
    462       8.9382      0.00000
    463       8.9637      0.00000
    464       8.9710      0.00000
    465       8.9878      0.00000
    466       8.9965      0.00000
    467       9.0315      0.00000
    468       9.0480      0.00000
    469       9.0731      0.00000
    470       9.1041      0.00000
    471       9.1333      0.00000
    472       9.1784      0.00000
    473       9.1908      0.00000
    474       9.2103      0.00000
    475       9.2154      0.00000
    476       9.2274      0.00000
    477       9.2322      0.00000
    478       9.2608      0.00000
    479       9.2716      0.00000
    480       9.2904      0.00000
    481       9.2971      0.00000
    482       9.3037      0.00000
    483       9.3130      0.00000
    484       9.3267      0.00000
    485       9.3555      0.00000
    486       9.3811      0.00000
    487       9.3886      0.00000
    488       9.4180      0.00000
    489       9.4306      0.00000
    490       9.4423      0.00000
    491       9.4625      0.00000
    492       9.4668      0.00000
    493       9.4789      0.00000
    494       9.4819      0.00000
    495       9.5047      0.00000
    496       9.5160      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5612      0.00000
    500       9.5846      0.00000
    501       9.6120      0.00000
    502       9.6161      0.00000
    503       9.6247      0.00000
    504       9.6379      0.00000
    505       9.6527      0.00000
    506       9.6621      0.00000
    507       9.6765      0.00000
    508       9.6783      0.00000
    509       9.6887      0.00000
    510       9.7168      0.00000
    511       9.7209      0.00000
    512       9.7320      0.00000
    513       9.7601      0.00000
    514       9.7627      0.00000
    515       9.7792      0.00000
    516       9.7963      0.00000
    517       9.8032      0.00000
    518       9.8072      0.00000
    519       9.8281      0.00000
    520       9.8439      0.00000
    521       9.8484      0.00000
    522       9.8665      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2194      2.00000
      3     -36.1963      2.00000
      4     -36.1617      2.00000
      5     -36.1466      2.00000
      6     -36.0857      2.00000
      7     -36.0609      2.00000
      8     -36.0275      2.00000
      9     -35.9755      2.00000
     10     -35.9556      2.00000
     11     -35.9190      2.00000
     12     -35.8776      2.00000
     13     -35.8536      2.00000
     14     -35.8436      2.00000
     15     -35.8218      2.00000
     16     -35.8134      2.00000
     17     -35.7597      2.00000
     18     -35.7367      2.00000
     19     -35.6858      2.00000
     20     -35.6603      2.00000
     21     -35.6492      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5011      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6548      2.00000
     32     -18.5726      2.00000
     33     -18.4966      2.00000
     34     -18.4366      2.00000
     35     -18.3560      2.00000
     36     -18.3236      2.00000
     37     -18.2689      2.00000
     38     -18.2408      2.00000
     39     -18.2003      2.00000
     40     -18.1615      2.00000
     41     -18.1042      2.00000
     42     -18.0825      2.00000
     43     -18.0665      2.00000
     44     -18.0513      2.00000
     45     -18.0287      2.00000
     46     -18.0072      2.00000
     47     -17.9754      2.00000
     48     -17.9199      2.00000
     49     -17.8665      2.00000
     50     -17.6247      2.00000
     51     -17.5950      2.00000
     52     -17.5040      2.00000
     53     -17.4854      2.00000
     54     -17.4649      2.00000
     55     -17.4481      2.00000
     56     -17.4289      2.00000
     57     -17.3841      2.00000
     58     -17.3615      2.00000
     59     -17.3305      2.00000
     60     -17.3178      2.00000
     61     -17.3099      2.00000
     62     -17.2782      2.00000
     63     -17.2697      2.00000
     64     -17.2552      2.00000
     65     -17.2356      2.00000
     66     -17.2256      2.00000
     67     -17.2104      2.00000
     68     -17.2048      2.00000
     69     -17.1793      2.00000
     70     -17.1638      2.00000
     71     -17.1576      2.00000
     72     -17.1507      2.00000
     73     -17.1422      2.00000
     74     -17.1335      2.00000
     75     -17.1200      2.00000
     76     -17.1153      2.00000
     77     -17.1067      2.00000
     78     -17.0794      2.00000
     79     -17.0678      2.00000
     80     -17.0591      2.00000
     81     -17.0558      2.00000
     82     -17.0332      2.00000
     83     -17.0295      2.00000
     84     -17.0167      2.00000
     85     -17.0039      2.00000
     86     -16.9901      2.00000
     87     -16.9842      2.00000
     88     -16.9802      2.00000
     89     -16.9711      2.00000
     90     -16.9628      2.00000
     91     -16.9520      2.00000
     92     -16.9432      2.00000
     93     -16.9370      2.00000
     94     -16.9291      2.00000
     95     -16.9184      2.00000
     96     -16.9021      2.00000
     97     -16.8909      2.00000
     98     -16.8811      2.00000
     99     -16.8598      2.00000
    100     -16.8474      2.00000
    101     -16.8440      2.00000
    102     -16.8386      2.00000
    103     -16.8372      2.00000
    104     -16.8244      2.00000
    105     -16.8206      2.00000
    106     -16.8102      2.00000
    107     -16.8010      2.00000
    108     -16.7747      2.00000
    109     -16.7695      2.00000
    110     -16.7661      2.00000
    111     -16.7515      2.00000
    112     -16.7421      2.00000
    113     -16.7339      2.00000
    114     -16.7255      2.00000
    115     -16.7185      2.00000
    116     -16.7149      2.00000
    117     -16.7055      2.00000
    118     -16.6829      2.00000
    119     -16.6664      2.00000
    120     -16.6558      2.00000
    121     -16.6312      2.00000
    122     -16.6285      2.00000
    123     -16.6109      2.00000
    124     -16.6065      2.00000
    125     -16.6016      2.00000
    126     -16.5880      2.00000
    127     -16.5852      2.00000
    128     -16.5735      2.00000
    129     -16.5598      2.00000
    130     -16.5511      2.00000
    131     -16.5388      2.00000
    132     -16.5147      2.00000
    133     -16.4876      2.00000
    134     -16.4747      2.00000
    135     -16.4447      2.00000
    136     -16.4161      2.00000
    137     -16.3974      2.00000
    138     -16.3788      2.00000
    139     -16.3605      2.00000
    140     -15.7447      2.00000
    141     -15.6897      2.00000
    142     -15.6728      2.00000
    143     -15.5994      2.00000
    144     -15.5510      2.00000
    145     -15.5133      2.00000
    146     -15.4943      2.00000
    147     -15.4764      2.00000
    148     -15.4365      2.00000
    149     -15.4171      2.00000
    150     -15.4093      2.00000
    151     -15.3907      2.00000
    152     -15.3780      2.00000
    153     -15.3565      2.00000
    154     -15.3382      2.00000
    155     -15.3246      2.00000
    156     -15.3132      2.00000
    157     -15.2879      2.00000
    158     -15.2746      2.00000
    159     -15.2606      2.00000
    160     -15.2369      2.00000
    161     -15.2207      2.00000
    162     -15.2156      2.00000
    163     -15.2006      2.00000
    164     -15.1891      2.00000
    165     -15.1796      2.00000
    166     -15.1560      2.00000
    167     -15.1518      2.00000
    168     -15.1447      2.00000
    169     -15.1284      2.00000
    170     -15.1209      2.00000
    171     -15.0975      2.00000
    172     -15.0815      2.00000
    173     -15.0709      2.00000
    174     -15.0641      2.00000
    175     -15.0597      2.00000
    176     -15.0516      2.00000
    177     -15.0261      2.00000
    178     -15.0138      2.00000
    179     -15.0074      2.00000
    180     -14.9803      2.00000
    181     -14.9651      2.00000
    182     -14.9565      2.00000
    183     -14.9408      2.00000
    184     -14.9274      2.00000
    185     -14.9010      2.00000
    186     -14.8981      2.00000
    187     -14.8775      2.00000
    188     -14.8656      2.00000
    189     -14.8430      2.00000
    190     -14.8387      2.00000
    191     -14.8048      2.00000
    192     -14.7853      2.00000
    193     -14.7690      2.00000
    194     -14.7476      2.00000
    195     -14.6422      2.00000
    196     -14.6314      2.00000
    197     -14.5257      2.00000
    198     -14.4750      2.00000
    199      -6.1998      2.00000
    200      -5.3759      2.00000
    201      -5.2771      2.00000
    202      -5.1908      2.00000
    203      -5.1268      2.00000
    204      -5.0487      2.00000
    205      -5.0295      2.00000
    206      -4.9995      2.00000
    207      -4.9504      2.00000
    208      -4.9147      2.00000
    209      -4.9071      2.00000
    210      -4.8248      2.00000
    211      -4.8026      2.00000
    212      -4.7801      2.00000
    213      -4.7150      2.00000
    214      -4.6852      2.00000
    215      -4.6670      2.00000
    216      -4.6148      2.00000
    217      -4.5473      2.00000
    218      -3.5733      2.00000
    219      -3.4372      2.00000
    220      -3.3344      2.00000
    221      -3.2507      2.00000
    222      -3.1605      2.00000
    223      -3.1492      2.00000
    224      -3.1209      2.00000
    225      -3.1048      2.00000
    226      -3.0730      2.00000
    227      -3.0298      2.00000
    228      -3.0026      2.00000
    229      -2.9778      2.00000
    230      -2.9753      2.00000
    231      -2.9499      2.00000
    232      -2.9215      2.00000
    233      -2.9075      2.00000
    234      -2.8719      2.00000
    235      -2.8446      2.00000
    236      -2.8270      2.00000
    237      -2.8135      2.00000
    238      -2.7986      2.00000
    239      -2.7667      2.00000
    240      -2.7604      2.00000
    241      -2.7510      2.00000
    242      -2.7409      2.00000
    243      -2.7176      2.00000
    244      -2.7044      2.00000
    245      -2.6830      2.00000
    246      -2.6694      2.00000
    247      -2.6478      2.00000
    248      -2.6219      2.00000
    249      -2.6100      2.00000
    250      -2.6028      2.00000
    251      -2.5846      2.00000
    252      -2.5598      2.00000
    253      -2.5433      2.00000
    254      -2.5314      2.00000
    255      -2.5194      2.00000
    256      -2.5151      2.00000
    257      -2.4950      2.00000
    258      -2.4497      2.00000
    259      -2.4314      2.00000
    260      -2.4011      2.00000
    261      -2.3888      2.00000
    262      -2.3832      2.00000
    263      -2.3663      2.00000
    264      -2.3319      2.00000
    265      -2.3112      2.00000
    266      -2.2879      2.00000
    267      -2.2646      2.00000
    268      -2.2430      2.00000
    269      -2.2279      2.00000
    270      -2.2216      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1260      2.00000
    274      -2.0991      2.00000
    275      -2.0663      2.00000
    276      -1.9473      2.00000
    277      -1.6342      2.00000
    278      -1.3115      2.00000
    279      -1.1958      2.00000
    280      -1.0785      2.00000
    281      -1.0682      2.00000
    282      -1.0144      2.00000
    283      -0.9717      2.00000
    284      -0.9457      2.00000
    285      -0.9171      2.00000
    286      -0.8673      2.00000
    287      -0.8255      2.00000
    288      -0.8104      2.00000
    289      -0.8086      2.00000
    290      -0.7737      2.00000
    291      -0.7689      2.00000
    292      -0.7421      2.00000
    293      -0.7169      2.00000
    294      -0.7115      2.00000
    295      -0.6754      2.00000
    296      -0.6642      2.00000
    297      -0.6581      2.00000
    298      -0.6315      2.00000
    299      -0.6153      2.00000
    300      -0.6028      2.00000
    301      -0.5897      2.00000
    302      -0.5739      2.00000
    303      -0.5536      2.00000
    304      -0.5284      2.00000
    305      -0.5128      2.00000
    306      -0.4888      2.00000
    307      -0.4830      2.00000
    308      -0.4539      2.00000
    309      -0.4457      2.00000
    310      -0.4233      2.00000
    311      -0.3954      2.00000
    312      -0.3945      2.00000
    313      -0.3686      2.00000
    314      -0.3657      2.00000
    315      -0.3552      2.00000
    316      -0.3289      2.00000
    317      -0.3206      2.00000
    318      -0.3145      2.00000
    319      -0.3048      2.00000
    320      -0.2951      2.00000
    321      -0.2627      2.00000
    322      -0.2437      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2178      2.00000
    326      -0.2052      2.00000
    327      -0.1795      2.00000
    328      -0.1589      2.00000
    329      -0.1522      2.00000
    330      -0.1332      2.00000
    331      -0.1267      2.00000
    332      -0.1069      2.00000
    333      -0.0750      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0032      2.00000
    338       0.0112      2.00000
    339       0.0332      2.00000
    340       0.0416      2.00000
    341       0.0530      2.00000
    342       0.0803      2.00000
    343       0.0924      2.00000
    344       0.1123      2.00000
    345       0.1516      2.00000
    346       0.1569      2.00000
    347       0.1956      2.00000
    348       0.2055      2.00000
    349       0.2173      2.00000
    350       0.2309      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2917      2.00000
    354       0.3219      2.00000
    355       0.3274      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4134      2.00000
    359       0.4464      2.00000
    360       0.4607      2.00000
    361       0.4761      2.00000
    362       0.5141      2.00000
    363       0.5352      2.00000
    364       0.5710      2.00000
    365       0.6214      2.00000
    366       0.6712      2.00000
    367       0.6902      2.00000
    368       0.7060      2.00000
    369       0.7122      2.00000
    370       0.7405      2.00000
    371       0.8229      2.00000
    372       0.8969      2.00000
    373       0.9173      2.00000
    374       0.9532      2.00000
    375       0.9810      2.00000
    376       0.9852      2.00000
    377       1.0444      2.00000
    378       1.0657      2.00000
    379       1.0671      2.00000
    380       1.0873      2.00000
    381       1.1112      2.00000
    382       1.1211      2.00000
    383       1.1333      2.00000
    384       1.1681      2.00000
    385       1.1952      2.00000
    386       1.2109      2.00000
    387       1.2174      2.00000
    388       1.2363      2.00000
    389       1.2473      2.00000
    390       1.2622      2.00000
    391       1.2702      2.00000
    392       1.2814      2.00000
    393       1.2951      2.00000
    394       1.3165      2.00000
    395       1.3203      2.00000
    396       1.3271      2.00000
    397       1.3477      2.00000
    398       1.3681      2.00000
    399       1.3921      2.00000
    400       1.4021      2.00000
    401       1.4071      2.00000
    402       1.4229      2.00000
    403       1.4408      2.00000
    404       1.4517      2.00000
    405       1.4593      2.00000
    406       1.4596      2.00000
    407       1.4840      2.00000
    408       1.4985      2.00000
    409       1.5068      2.00000
    410       1.5146      2.00000
    411       1.5557      2.00000
    412       1.5594      2.00000
    413       1.5818      2.00000
    414       1.5849      2.00000
    415       1.5999      2.00000
    416       1.6144      2.00000
    417       1.6239      2.00000
    418       1.6445      2.00000
    419       1.6766      2.00000
    420       1.7071      2.00000
    421       1.7219      2.00000
    422       1.7418      2.00000
    423       1.7467      2.00000
    424       1.7598      2.00000
    425       1.7671      2.00000
    426       1.7978      2.00000
    427       1.8282      2.00000
    428       1.8819      2.00000
    429       1.9217      2.00000
    430       1.9326      2.00000
    431       1.9938      2.00000
    432       2.0284      2.00000
    433       7.6127      0.00000
    434       7.9577      0.00000
    435       8.0494      0.00000
    436       8.1077      0.00000
    437       8.1917      0.00000
    438       8.2181      0.00000
    439       8.2924      0.00000
    440       8.3913      0.00000
    441       8.4105      0.00000
    442       8.4514      0.00000
    443       8.4769      0.00000
    444       8.5130      0.00000
    445       8.5441      0.00000
    446       8.5986      0.00000
    447       8.6069      0.00000
    448       8.6458      0.00000
    449       8.6526      0.00000
    450       8.6724      0.00000
    451       8.7014      0.00000
    452       8.7513      0.00000
    453       8.7705      0.00000
    454       8.8011      0.00000
    455       8.8063      0.00000
    456       8.8204      0.00000
    457       8.8478      0.00000
    458       8.8655      0.00000
    459       8.8874      0.00000
    460       8.9161      0.00000
    461       8.9211      0.00000
    462       8.9686      0.00000
    463       8.9874      0.00000
    464       9.0002      0.00000
    465       9.0178      0.00000
    466       9.0540      0.00000
    467       9.0787      0.00000
    468       9.0880      0.00000
    469       9.1094      0.00000
    470       9.1219      0.00000
    471       9.1494      0.00000
    472       9.1517      0.00000
    473       9.1606      0.00000
    474       9.1721      0.00000
    475       9.2025      0.00000
    476       9.2123      0.00000
    477       9.2423      0.00000
    478       9.2525      0.00000
    479       9.2620      0.00000
    480       9.2793      0.00000
    481       9.2888      0.00000
    482       9.2910      0.00000
    483       9.3060      0.00000
    484       9.3276      0.00000
    485       9.3450      0.00000
    486       9.3587      0.00000
    487       9.3631      0.00000
    488       9.3814      0.00000
    489       9.3913      0.00000
    490       9.4086      0.00000
    491       9.4301      0.00000
    492       9.4382      0.00000
    493       9.4471      0.00000
    494       9.4655      0.00000
    495       9.4977      0.00000
    496       9.5020      0.00000
    497       9.5196      0.00000
    498       9.5379      0.00000
    499       9.5426      0.00000
    500       9.5665      0.00000
    501       9.5759      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5969      0.00000
    505       9.6166      0.00000
    506       9.6316      0.00000
    507       9.6474      0.00000
    508       9.6593      0.00000
    509       9.6703      0.00000
    510       9.6768      0.00000
    511       9.6914      0.00000
    512       9.7031      0.00000
    513       9.7108      0.00000
    514       9.7361      0.00000
    515       9.7503      0.00000
    516       9.7601      0.00000
    517       9.7923      0.00000
    518       9.8093      0.00000
    519       9.8195      0.00000
    520       9.8319      0.00000
    521       9.8508      0.00000
    522       9.8685      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2194      2.00000
      3     -36.1963      2.00000
      4     -36.1617      2.00000
      5     -36.1466      2.00000
      6     -36.0857      2.00000
      7     -36.0609      2.00000
      8     -36.0275      2.00000
      9     -35.9755      2.00000
     10     -35.9556      2.00000
     11     -35.9190      2.00000
     12     -35.8776      2.00000
     13     -35.8536      2.00000
     14     -35.8436      2.00000
     15     -35.8218      2.00000
     16     -35.8134      2.00000
     17     -35.7597      2.00000
     18     -35.7367      2.00000
     19     -35.6858      2.00000
     20     -35.6603      2.00000
     21     -35.6492      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5011      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6530      2.00000
     32     -18.5398      2.00000
     33     -18.5317      2.00000
     34     -18.4251      2.00000
     35     -18.3790      2.00000
     36     -18.3195      2.00000
     37     -18.2569      2.00000
     38     -18.2509      2.00000
     39     -18.1978      2.00000
     40     -18.1671      2.00000
     41     -18.0977      2.00000
     42     -18.0841      2.00000
     43     -18.0657      2.00000
     44     -18.0555      2.00000
     45     -18.0288      2.00000
     46     -18.0032      2.00000
     47     -17.9762      2.00000
     48     -17.9274      2.00000
     49     -17.8653      2.00000
     50     -17.6053      2.00000
     51     -17.5747      2.00000
     52     -17.5173      2.00000
     53     -17.4986      2.00000
     54     -17.4442      2.00000
     55     -17.4234      2.00000
     56     -17.4133      2.00000
     57     -17.4076      2.00000
     58     -17.3615      2.00000
     59     -17.3565      2.00000
     60     -17.3272      2.00000
     61     -17.3174      2.00000
     62     -17.2946      2.00000
     63     -17.2639      2.00000
     64     -17.2529      2.00000
     65     -17.2366      2.00000
     66     -17.2210      2.00000
     67     -17.2131      2.00000
     68     -17.2063      2.00000
     69     -17.1983      2.00000
     70     -17.1630      2.00000
     71     -17.1513      2.00000
     72     -17.1424      2.00000
     73     -17.1354      2.00000
     74     -17.1216      2.00000
     75     -17.1191      2.00000
     76     -17.1097      2.00000
     77     -17.0956      2.00000
     78     -17.0897      2.00000
     79     -17.0759      2.00000
     80     -17.0672      2.00000
     81     -17.0444      2.00000
     82     -17.0390      2.00000
     83     -17.0311      2.00000
     84     -17.0187      2.00000
     85     -17.0054      2.00000
     86     -17.0001      2.00000
     87     -16.9914      2.00000
     88     -16.9802      2.00000
     89     -16.9680      2.00000
     90     -16.9640      2.00000
     91     -16.9482      2.00000
     92     -16.9463      2.00000
     93     -16.9337      2.00000
     94     -16.9255      2.00000
     95     -16.9132      2.00000
     96     -16.8956      2.00000
     97     -16.8913      2.00000
     98     -16.8850      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8435      2.00000
    102     -16.8417      2.00000
    103     -16.8365      2.00000
    104     -16.8268      2.00000
    105     -16.8163      2.00000
    106     -16.8108      2.00000
    107     -16.7970      2.00000
    108     -16.7730      2.00000
    109     -16.7665      2.00000
    110     -16.7534      2.00000
    111     -16.7486      2.00000
    112     -16.7429      2.00000
    113     -16.7328      2.00000
    114     -16.7209      2.00000
    115     -16.7148      2.00000
    116     -16.7096      2.00000
    117     -16.7037      2.00000
    118     -16.6938      2.00000
    119     -16.6765      2.00000
    120     -16.6525      2.00000
    121     -16.6392      2.00000
    122     -16.6276      2.00000
    123     -16.6161      2.00000
    124     -16.6052      2.00000
    125     -16.5958      2.00000
    126     -16.5917      2.00000
    127     -16.5851      2.00000
    128     -16.5680      2.00000
    129     -16.5552      2.00000
    130     -16.5529      2.00000
    131     -16.5366      2.00000
    132     -16.5139      2.00000
    133     -16.4931      2.00000
    134     -16.4706      2.00000
    135     -16.4431      2.00000
    136     -16.4104      2.00000
    137     -16.3995      2.00000
    138     -16.3850      2.00000
    139     -16.3557      2.00000
    140     -15.7272      2.00000
    141     -15.6798      2.00000
    142     -15.6662      2.00000
    143     -15.6110      2.00000
    144     -15.5542      2.00000
    145     -15.5067      2.00000
    146     -15.4917      2.00000
    147     -15.4882      2.00000
    148     -15.4483      2.00000
    149     -15.4326      2.00000
    150     -15.4268      2.00000
    151     -15.3862      2.00000
    152     -15.3612      2.00000
    153     -15.3586      2.00000
    154     -15.3441      2.00000
    155     -15.3346      2.00000
    156     -15.3142      2.00000
    157     -15.2844      2.00000
    158     -15.2775      2.00000
    159     -15.2625      2.00000
    160     -15.2291      2.00000
    161     -15.2145      2.00000
    162     -15.2123      2.00000
    163     -15.1938      2.00000
    164     -15.1874      2.00000
    165     -15.1841      2.00000
    166     -15.1613      2.00000
    167     -15.1534      2.00000
    168     -15.1436      2.00000
    169     -15.1228      2.00000
    170     -15.1162      2.00000
    171     -15.1068      2.00000
    172     -15.0848      2.00000
    173     -15.0665      2.00000
    174     -15.0632      2.00000
    175     -15.0572      2.00000
    176     -15.0557      2.00000
    177     -15.0167      2.00000
    178     -15.0151      2.00000
    179     -15.0071      2.00000
    180     -14.9769      2.00000
    181     -14.9667      2.00000
    182     -14.9535      2.00000
    183     -14.9436      2.00000
    184     -14.9219      2.00000
    185     -14.9034      2.00000
    186     -14.9022      2.00000
    187     -14.8801      2.00000
    188     -14.8612      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8033      2.00000
    192     -14.7819      2.00000
    193     -14.7726      2.00000
    194     -14.7456      2.00000
    195     -14.6425      2.00000
    196     -14.6318      2.00000
    197     -14.5259      2.00000
    198     -14.4751      2.00000
    199      -6.1972      2.00000
    200      -5.3658      2.00000
    201      -5.2762      2.00000
    202      -5.2111      2.00000
    203      -5.1309      2.00000
    204      -5.0459      2.00000
    205      -5.0198      2.00000
    206      -4.9976      2.00000
    207      -4.9458      2.00000
    208      -4.9199      2.00000
    209      -4.9100      2.00000
    210      -4.8183      2.00000
    211      -4.8025      2.00000
    212      -4.7802      2.00000
    213      -4.7088      2.00000
    214      -4.6877      2.00000
    215      -4.6690      2.00000
    216      -4.6177      2.00000
    217      -4.5489      2.00000
    218      -3.5583      2.00000
    219      -3.4034      2.00000
    220      -3.2914      2.00000
    221      -3.2579      2.00000
    222      -3.1879      2.00000
    223      -3.1513      2.00000
    224      -3.1348      2.00000
    225      -3.1118      2.00000
    226      -3.0728      2.00000
    227      -3.0371      2.00000
    228      -3.0105      2.00000
    229      -2.9776      2.00000
    230      -2.9681      2.00000
    231      -2.9650      2.00000
    232      -2.9556      2.00000
    233      -2.9175      2.00000
    234      -2.8855      2.00000
    235      -2.8781      2.00000
    236      -2.8317      2.00000
    237      -2.8072      2.00000
    238      -2.7940      2.00000
    239      -2.7684      2.00000
    240      -2.7580      2.00000
    241      -2.7411      2.00000
    242      -2.7227      2.00000
    243      -2.7151      2.00000
    244      -2.7053      2.00000
    245      -2.6885      2.00000
    246      -2.6833      2.00000
    247      -2.6613      2.00000
    248      -2.6401      2.00000
    249      -2.6282      2.00000
    250      -2.5988      2.00000
    251      -2.5826      2.00000
    252      -2.5517      2.00000
    253      -2.5377      2.00000
    254      -2.5306      2.00000
    255      -2.5069      2.00000
    256      -2.4966      2.00000
    257      -2.4857      2.00000
    258      -2.4521      2.00000
    259      -2.4193      2.00000
    260      -2.4021      2.00000
    261      -2.3879      2.00000
    262      -2.3696      2.00000
    263      -2.3666      2.00000
    264      -2.3336      2.00000
    265      -2.2950      2.00000
    266      -2.2839      2.00000
    267      -2.2783      2.00000
    268      -2.2359      2.00000
    269      -2.2261      2.00000
    270      -2.2169      2.00000
    271      -2.1742      2.00000
    272      -2.1461      2.00000
    273      -2.1236      2.00000
    274      -2.1013      2.00000
    275      -2.0665      2.00000
    276      -1.9476      2.00000
    277      -1.6342      2.00000
    278      -1.2415      2.00000
    279      -1.1897      2.00000
    280      -1.1070      2.00000
    281      -1.0831      2.00000
    282      -1.0218      2.00000
    283      -0.9638      2.00000
    284      -0.9456      2.00000
    285      -0.9240      2.00000
    286      -0.8665      2.00000
    287      -0.8473      2.00000
    288      -0.8158      2.00000
    289      -0.8099      2.00000
    290      -0.7870      2.00000
    291      -0.7652      2.00000
    292      -0.7356      2.00000
    293      -0.7220      2.00000
    294      -0.7089      2.00000
    295      -0.6931      2.00000
    296      -0.6815      2.00000
    297      -0.6448      2.00000
    298      -0.6203      2.00000
    299      -0.6183      2.00000
    300      -0.6044      2.00000
    301      -0.5764      2.00000
    302      -0.5665      2.00000
    303      -0.5556      2.00000
    304      -0.5293      2.00000
    305      -0.5251      2.00000
    306      -0.4883      2.00000
    307      -0.4697      2.00000
    308      -0.4649      2.00000
    309      -0.4573      2.00000
    310      -0.4301      2.00000
    311      -0.4102      2.00000
    312      -0.4022      2.00000
    313      -0.3676      2.00000
    314      -0.3633      2.00000
    315      -0.3505      2.00000
    316      -0.3335      2.00000
    317      -0.3225      2.00000
    318      -0.3143      2.00000
    319      -0.2975      2.00000
    320      -0.2786      2.00000
    321      -0.2755      2.00000
    322      -0.2440      2.00000
    323      -0.2409      2.00000
    324      -0.2381      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1555      2.00000
    329      -0.1375      2.00000
    330      -0.1366      2.00000
    331      -0.1314      2.00000
    332      -0.1166      2.00000
    333      -0.0730      2.00000
    334      -0.0594      2.00000
    335      -0.0357      2.00000
    336      -0.0209      2.00000
    337      -0.0040      2.00000
    338       0.0008      2.00000
    339       0.0270      2.00000
    340       0.0416      2.00000
    341       0.0613      2.00000
    342       0.0757      2.00000
    343       0.0879      2.00000
    344       0.1275      2.00000
    345       0.1576      2.00000
    346       0.1752      2.00000
    347       0.1777      2.00000
    348       0.2062      2.00000
    349       0.2231      2.00000
    350       0.2382      2.00000
    351       0.2541      2.00000
    352       0.2725      2.00000
    353       0.3021      2.00000
    354       0.3206      2.00000
    355       0.3305      2.00000
    356       0.3659      2.00000
    357       0.3918      2.00000
    358       0.4159      2.00000
    359       0.4392      2.00000
    360       0.4622      2.00000
    361       0.4832      2.00000
    362       0.5078      2.00000
    363       0.5321      2.00000
    364       0.5670      2.00000
    365       0.6240      2.00000
    366       0.6748      2.00000
    367       0.6853      2.00000
    368       0.7060      2.00000
    369       0.7085      2.00000
    370       0.7699      2.00000
    371       0.8248      2.00000
    372       0.8757      2.00000
    373       0.9251      2.00000
    374       0.9634      2.00000
    375       0.9908      2.00000
    376       1.0116      2.00000
    377       1.0422      2.00000
    378       1.0581      2.00000
    379       1.0786      2.00000
    380       1.0863      2.00000
    381       1.1159      2.00000
    382       1.1199      2.00000
    383       1.1370      2.00000
    384       1.1628      2.00000
    385       1.1866      2.00000
    386       1.1974      2.00000
    387       1.2151      2.00000
    388       1.2344      2.00000
    389       1.2567      2.00000
    390       1.2626      2.00000
    391       1.2739      2.00000
    392       1.2849      2.00000
    393       1.2915      2.00000
    394       1.3149      2.00000
    395       1.3274      2.00000
    396       1.3383      2.00000
    397       1.3573      2.00000
    398       1.3729      2.00000
    399       1.3971      2.00000
    400       1.4000      2.00000
    401       1.4083      2.00000
    402       1.4195      2.00000
    403       1.4310      2.00000
    404       1.4426      2.00000
    405       1.4626      2.00000
    406       1.4731      2.00000
    407       1.4775      2.00000
    408       1.4862      2.00000
    409       1.4955      2.00000
    410       1.5034      2.00000
    411       1.5443      2.00000
    412       1.5548      2.00000
    413       1.5726      2.00000
    414       1.5840      2.00000
    415       1.5982      2.00000
    416       1.6162      2.00000
    417       1.6271      2.00000
    418       1.6692      2.00000
    419       1.6777      2.00000
    420       1.7123      2.00000
    421       1.7273      2.00000
    422       1.7319      2.00000
    423       1.7438      2.00000
    424       1.7572      2.00000
    425       1.7730      2.00000
    426       1.7990      2.00000
    427       1.8282      2.00000
    428       1.8835      2.00000
    429       1.9162      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0289      2.00000
    433       7.6369      0.00000
    434       7.9541      0.00000
    435       8.0702      0.00000
    436       8.1180      0.00000
    437       8.1590      0.00000
    438       8.1949      0.00000
    439       8.3076      0.00000
    440       8.3934      0.00000
    441       8.4018      0.00000
    442       8.4379      0.00000
    443       8.4671      0.00000
    444       8.4892      0.00000
    445       8.5238      0.00000
    446       8.5718      0.00000
    447       8.6100      0.00000
    448       8.6157      0.00000
    449       8.6476      0.00000
    450       8.7064      0.00000
    451       8.7376      0.00000
    452       8.7721      0.00000
    453       8.7879      0.00000
    454       8.7997      0.00000
    455       8.8146      0.00000
    456       8.8309      0.00000
    457       8.8542      0.00000
    458       8.9016      0.00000
    459       8.9159      0.00000
    460       8.9179      0.00000
    461       8.9469      0.00000
    462       8.9541      0.00000
    463       8.9758      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0448      0.00000
    467       9.0700      0.00000
    468       9.0790      0.00000
    469       9.1034      0.00000
    470       9.1171      0.00000
    471       9.1251      0.00000
    472       9.1401      0.00000
    473       9.1609      0.00000
    474       9.1809      0.00000
    475       9.1943      0.00000
    476       9.2047      0.00000
    477       9.2403      0.00000
    478       9.2433      0.00000
    479       9.2561      0.00000
    480       9.2826      0.00000
    481       9.2858      0.00000
    482       9.2975      0.00000
    483       9.3152      0.00000
    484       9.3302      0.00000
    485       9.3393      0.00000
    486       9.3461      0.00000
    487       9.3597      0.00000
    488       9.3764      0.00000
    489       9.3840      0.00000
    490       9.4062      0.00000
    491       9.4267      0.00000
    492       9.4514      0.00000
    493       9.4593      0.00000
    494       9.4683      0.00000
    495       9.4844      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5272      0.00000
    499       9.5440      0.00000
    500       9.5507      0.00000
    501       9.5715      0.00000
    502       9.5808      0.00000
    503       9.5861      0.00000
    504       9.5959      0.00000
    505       9.6138      0.00000
    506       9.6228      0.00000
    507       9.6410      0.00000
    508       9.6530      0.00000
    509       9.6542      0.00000
    510       9.6727      0.00000
    511       9.6842      0.00000
    512       9.6931      0.00000
    513       9.7136      0.00000
    514       9.7334      0.00000
    515       9.7557      0.00000
    516       9.7745      0.00000
    517       9.7910      0.00000
    518       9.7951      0.00000
    519       9.8020      0.00000
    520       9.8376      0.00000
    521       9.8528      0.00000
    522       9.8561      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2194      2.00000
      3     -36.1963      2.00000
      4     -36.1617      2.00000
      5     -36.1466      2.00000
      6     -36.0857      2.00000
      7     -36.0609      2.00000
      8     -36.0275      2.00000
      9     -35.9755      2.00000
     10     -35.9556      2.00000
     11     -35.9190      2.00000
     12     -35.8776      2.00000
     13     -35.8536      2.00000
     14     -35.8436      2.00000
     15     -35.8218      2.00000
     16     -35.8134      2.00000
     17     -35.7597      2.00000
     18     -35.7367      2.00000
     19     -35.6858      2.00000
     20     -35.6603      2.00000
     21     -35.6492      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5011      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4461      2.00000
     30     -35.4431      2.00000
     31     -18.6410      2.00000
     32     -18.5456      2.00000
     33     -18.5271      2.00000
     34     -18.4407      2.00000
     35     -18.3484      2.00000
     36     -18.3206      2.00000
     37     -18.2692      2.00000
     38     -18.2400      2.00000
     39     -18.2016      2.00000
     40     -18.1691      2.00000
     41     -18.1178      2.00000
     42     -18.0845      2.00000
     43     -18.0822      2.00000
     44     -18.0603      2.00000
     45     -18.0295      2.00000
     46     -18.0010      2.00000
     47     -17.9809      2.00000
     48     -17.9271      2.00000
     49     -17.8631      2.00000
     50     -17.6227      2.00000
     51     -17.5414      2.00000
     52     -17.5057      2.00000
     53     -17.4934      2.00000
     54     -17.4834      2.00000
     55     -17.4512      2.00000
     56     -17.3911      2.00000
     57     -17.3711      2.00000
     58     -17.3448      2.00000
     59     -17.3326      2.00000
     60     -17.3219      2.00000
     61     -17.3030      2.00000
     62     -17.2927      2.00000
     63     -17.2788      2.00000
     64     -17.2690      2.00000
     65     -17.2444      2.00000
     66     -17.2349      2.00000
     67     -17.2125      2.00000
     68     -17.2077      2.00000
     69     -17.1935      2.00000
     70     -17.1714      2.00000
     71     -17.1638      2.00000
     72     -17.1434      2.00000
     73     -17.1339      2.00000
     74     -17.1256      2.00000
     75     -17.1118      2.00000
     76     -17.1108      2.00000
     77     -17.0970      2.00000
     78     -17.0767      2.00000
     79     -17.0736      2.00000
     80     -17.0603      2.00000
     81     -17.0523      2.00000
     82     -17.0391      2.00000
     83     -17.0362      2.00000
     84     -17.0183      2.00000
     85     -17.0099      2.00000
     86     -16.9922      2.00000
     87     -16.9851      2.00000
     88     -16.9770      2.00000
     89     -16.9683      2.00000
     90     -16.9622      2.00000
     91     -16.9587      2.00000
     92     -16.9447      2.00000
     93     -16.9401      2.00000
     94     -16.9234      2.00000
     95     -16.9087      2.00000
     96     -16.8998      2.00000
     97     -16.8877      2.00000
     98     -16.8835      2.00000
     99     -16.8717      2.00000
    100     -16.8622      2.00000
    101     -16.8503      2.00000
    102     -16.8436      2.00000
    103     -16.8320      2.00000
    104     -16.8258      2.00000
    105     -16.8203      2.00000
    106     -16.8142      2.00000
    107     -16.7875      2.00000
    108     -16.7742      2.00000
    109     -16.7651      2.00000
    110     -16.7569      2.00000
    111     -16.7456      2.00000
    112     -16.7430      2.00000
    113     -16.7298      2.00000
    114     -16.7218      2.00000
    115     -16.7164      2.00000
    116     -16.7138      2.00000
    117     -16.7083      2.00000
    118     -16.6889      2.00000
    119     -16.6700      2.00000
    120     -16.6414      2.00000
    121     -16.6395      2.00000
    122     -16.6309      2.00000
    123     -16.6173      2.00000
    124     -16.6078      2.00000
    125     -16.5990      2.00000
    126     -16.5876      2.00000
    127     -16.5860      2.00000
    128     -16.5751      2.00000
    129     -16.5531      2.00000
    130     -16.5489      2.00000
    131     -16.5401      2.00000
    132     -16.5171      2.00000
    133     -16.4872      2.00000
    134     -16.4689      2.00000
    135     -16.4486      2.00000
    136     -16.4127      2.00000
    137     -16.3991      2.00000
    138     -16.3809      2.00000
    139     -16.3575      2.00000
    140     -15.7558      2.00000
    141     -15.6774      2.00000
    142     -15.6424      2.00000
    143     -15.6025      2.00000
    144     -15.5568      2.00000
    145     -15.5093      2.00000
    146     -15.4935      2.00000
    147     -15.4845      2.00000
    148     -15.4558      2.00000
    149     -15.4384      2.00000
    150     -15.4044      2.00000
    151     -15.3783      2.00000
    152     -15.3601      2.00000
    153     -15.3470      2.00000
    154     -15.3428      2.00000
    155     -15.3363      2.00000
    156     -15.3158      2.00000
    157     -15.2887      2.00000
    158     -15.2701      2.00000
    159     -15.2601      2.00000
    160     -15.2423      2.00000
    161     -15.2265      2.00000
    162     -15.2132      2.00000
    163     -15.1930      2.00000
    164     -15.1913      2.00000
    165     -15.1862      2.00000
    166     -15.1586      2.00000
    167     -15.1480      2.00000
    168     -15.1451      2.00000
    169     -15.1340      2.00000
    170     -15.1232      2.00000
    171     -15.0966      2.00000
    172     -15.0852      2.00000
    173     -15.0725      2.00000
    174     -15.0613      2.00000
    175     -15.0556      2.00000
    176     -15.0537      2.00000
    177     -15.0209      2.00000
    178     -15.0159      2.00000
    179     -15.0109      2.00000
    180     -14.9770      2.00000
    181     -14.9713      2.00000
    182     -14.9521      2.00000
    183     -14.9375      2.00000
    184     -14.9274      2.00000
    185     -14.9004      2.00000
    186     -14.8969      2.00000
    187     -14.8843      2.00000
    188     -14.8647      2.00000
    189     -14.8425      2.00000
    190     -14.8396      2.00000
    191     -14.8055      2.00000
    192     -14.7804      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6416      2.00000
    196     -14.6314      2.00000
    197     -14.5256      2.00000
    198     -14.4751      2.00000
    199      -6.1905      2.00000
    200      -5.3944      2.00000
    201      -5.2713      2.00000
    202      -5.1772      2.00000
    203      -5.1442      2.00000
    204      -5.0434      2.00000
    205      -5.0152      2.00000
    206      -5.0049      2.00000
    207      -4.9493      2.00000
    208      -4.9203      2.00000
    209      -4.9067      2.00000
    210      -4.8214      2.00000
    211      -4.7952      2.00000
    212      -4.7905      2.00000
    213      -4.7083      2.00000
    214      -4.6907      2.00000
    215      -4.6645      2.00000
    216      -4.6154      2.00000
    217      -4.5483      2.00000
    218      -3.5258      2.00000
    219      -3.3807      2.00000
    220      -3.2993      2.00000
    221      -3.2587      2.00000
    222      -3.1805      2.00000
    223      -3.1502      2.00000
    224      -3.1132      2.00000
    225      -3.0919      2.00000
    226      -3.0666      2.00000
    227      -3.0371      2.00000
    228      -3.0144      2.00000
    229      -2.9998      2.00000
    230      -2.9820      2.00000
    231      -2.9782      2.00000
    232      -2.9498      2.00000
    233      -2.9268      2.00000
    234      -2.8770      2.00000
    235      -2.8602      2.00000
    236      -2.8169      2.00000
    237      -2.8073      2.00000
    238      -2.7727      2.00000
    239      -2.7603      2.00000
    240      -2.7549      2.00000
    241      -2.7412      2.00000
    242      -2.7310      2.00000
    243      -2.7224      2.00000
    244      -2.6947      2.00000
    245      -2.6849      2.00000
    246      -2.6784      2.00000
    247      -2.6509      2.00000
    248      -2.6404      2.00000
    249      -2.6233      2.00000
    250      -2.5934      2.00000
    251      -2.5894      2.00000
    252      -2.5812      2.00000
    253      -2.5504      2.00000
    254      -2.5304      2.00000
    255      -2.5272      2.00000
    256      -2.5123      2.00000
    257      -2.4879      2.00000
    258      -2.4497      2.00000
    259      -2.4295      2.00000
    260      -2.4239      2.00000
    261      -2.4054      2.00000
    262      -2.3841      2.00000
    263      -2.3646      2.00000
    264      -2.3377      2.00000
    265      -2.3266      2.00000
    266      -2.2864      2.00000
    267      -2.2743      2.00000
    268      -2.2449      2.00000
    269      -2.2211      2.00000
    270      -2.2171      2.00000
    271      -2.1789      2.00000
    272      -2.1462      2.00000
    273      -2.1269      2.00000
    274      -2.0971      2.00000
    275      -2.0622      2.00000
    276      -1.9491      2.00000
    277      -1.6338      2.00000
    278      -1.3569      2.00000
    279      -1.2038      2.00000
    280      -1.0935      2.00000
    281      -1.0453      2.00000
    282      -1.0122      2.00000
    283      -0.9833      2.00000
    284      -0.9372      2.00000
    285      -0.9141      2.00000
    286      -0.8556      2.00000
    287      -0.8299      2.00000
    288      -0.8194      2.00000
    289      -0.7928      2.00000
    290      -0.7734      2.00000
    291      -0.7538      2.00000
    292      -0.7381      2.00000
    293      -0.7262      2.00000
    294      -0.7020      2.00000
    295      -0.6835      2.00000
    296      -0.6711      2.00000
    297      -0.6468      2.00000
    298      -0.6414      2.00000
    299      -0.6210      2.00000
    300      -0.6026      2.00000
    301      -0.6000      2.00000
    302      -0.5812      2.00000
    303      -0.5546      2.00000
    304      -0.5356      2.00000
    305      -0.5071      2.00000
    306      -0.4942      2.00000
    307      -0.4708      2.00000
    308      -0.4576      2.00000
    309      -0.4449      2.00000
    310      -0.4396      2.00000
    311      -0.4037      2.00000
    312      -0.3903      2.00000
    313      -0.3648      2.00000
    314      -0.3505      2.00000
    315      -0.3463      2.00000
    316      -0.3297      2.00000
    317      -0.3185      2.00000
    318      -0.3131      2.00000
    319      -0.2993      2.00000
    320      -0.2844      2.00000
    321      -0.2640      2.00000
    322      -0.2470      2.00000
    323      -0.2339      2.00000
    324      -0.2224      2.00000
    325      -0.2185      2.00000
    326      -0.1948      2.00000
    327      -0.1781      2.00000
    328      -0.1617      2.00000
    329      -0.1391      2.00000
    330      -0.1341      2.00000
    331      -0.1204      2.00000
    332      -0.1020      2.00000
    333      -0.0873      2.00000
    334      -0.0691      2.00000
    335      -0.0394      2.00000
    336      -0.0209      2.00000
    337      -0.0119      2.00000
    338       0.0024      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0614      2.00000
    342       0.0910      2.00000
    343       0.0983      2.00000
    344       0.1218      2.00000
    345       0.1472      2.00000
    346       0.1806      2.00000
    347       0.1906      2.00000
    348       0.2020      2.00000
    349       0.2159      2.00000
    350       0.2387      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2983      2.00000
    354       0.3242      2.00000
    355       0.3303      2.00000
    356       0.3711      2.00000
    357       0.3905      2.00000
    358       0.4186      2.00000
    359       0.4361      2.00000
    360       0.4656      2.00000
    361       0.4831      2.00000
    362       0.5101      2.00000
    363       0.5316      2.00000
    364       0.5650      2.00000
    365       0.6227      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7035      2.00000
    369       0.7167      2.00000
    370       0.7944      2.00000
    371       0.8495      2.00000
    372       0.8878      2.00000
    373       0.9208      2.00000
    374       0.9333      2.00000
    375       0.9693      2.00000
    376       1.0033      2.00000
    377       1.0514      2.00000
    378       1.0744      2.00000
    379       1.0891      2.00000
    380       1.0936      2.00000
    381       1.0961      2.00000
    382       1.1128      2.00000
    383       1.1205      2.00000
    384       1.1457      2.00000
    385       1.1892      2.00000
    386       1.1946      2.00000
    387       1.2174      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2673      2.00000
    391       1.2738      2.00000
    392       1.2879      2.00000
    393       1.3063      2.00000
    394       1.3217      2.00000
    395       1.3268      2.00000
    396       1.3290      2.00000
    397       1.3447      2.00000
    398       1.3627      2.00000
    399       1.3862      2.00000
    400       1.3970      2.00000
    401       1.4059      2.00000
    402       1.4095      2.00000
    403       1.4354      2.00000
    404       1.4425      2.00000
    405       1.4669      2.00000
    406       1.4745      2.00000
    407       1.4825      2.00000
    408       1.4867      2.00000
    409       1.5074      2.00000
    410       1.5150      2.00000
    411       1.5568      2.00000
    412       1.5640      2.00000
    413       1.5746      2.00000
    414       1.5860      2.00000
    415       1.5960      2.00000
    416       1.6185      2.00000
    417       1.6284      2.00000
    418       1.6467      2.00000
    419       1.6787      2.00000
    420       1.7083      2.00000
    421       1.7164      2.00000
    422       1.7301      2.00000
    423       1.7478      2.00000
    424       1.7623      2.00000
    425       1.7726      2.00000
    426       1.7974      2.00000
    427       1.8237      2.00000
    428       1.8878      2.00000
    429       1.9195      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0259      2.00000
    433       7.5771      0.00000
    434       7.9532      0.00000
    435       8.0346      0.00000
    436       8.1134      0.00000
    437       8.1485      0.00000
    438       8.1737      0.00000
    439       8.3372      0.00000
    440       8.3588      0.00000
    441       8.4077      0.00000
    442       8.4265      0.00000
    443       8.4933      0.00000
    444       8.5110      0.00000
    445       8.5327      0.00000
    446       8.5775      0.00000
    447       8.6365      0.00000
    448       8.6485      0.00000
    449       8.6633      0.00000
    450       8.6735      0.00000
    451       8.7391      0.00000
    452       8.7508      0.00000
    453       8.7650      0.00000
    454       8.8003      0.00000
    455       8.8237      0.00000
    456       8.8276      0.00000
    457       8.8499      0.00000
    458       8.8730      0.00000
    459       8.9167      0.00000
    460       8.9254      0.00000
    461       8.9521      0.00000
    462       8.9766      0.00000
    463       8.9855      0.00000
    464       9.0052      0.00000
    465       9.0239      0.00000
    466       9.0449      0.00000
    467       9.0621      0.00000
    468       9.0956      0.00000
    469       9.0979      0.00000
    470       9.1230      0.00000
    471       9.1419      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1855      0.00000
    475       9.1960      0.00000
    476       9.2187      0.00000
    477       9.2303      0.00000
    478       9.2429      0.00000
    479       9.2652      0.00000
    480       9.2809      0.00000
    481       9.2898      0.00000
    482       9.2963      0.00000
    483       9.3061      0.00000
    484       9.3216      0.00000
    485       9.3316      0.00000
    486       9.3559      0.00000
    487       9.3707      0.00000
    488       9.3766      0.00000
    489       9.4019      0.00000
    490       9.4247      0.00000
    491       9.4268      0.00000
    492       9.4348      0.00000
    493       9.4500      0.00000
    494       9.4668      0.00000
    495       9.4842      0.00000
    496       9.5018      0.00000
    497       9.5239      0.00000
    498       9.5341      0.00000
    499       9.5489      0.00000
    500       9.5636      0.00000
    501       9.5665      0.00000
    502       9.5732      0.00000
    503       9.5877      0.00000
    504       9.6088      0.00000
    505       9.6140      0.00000
    506       9.6345      0.00000
    507       9.6578      0.00000
    508       9.6649      0.00000
    509       9.6725      0.00000
    510       9.6813      0.00000
    511       9.7007      0.00000
    512       9.7210      0.00000
    513       9.7307      0.00000
    514       9.7427      0.00000
    515       9.7455      0.00000
    516       9.7630      0.00000
    517       9.7756      0.00000
    518       9.8017      0.00000
    519       9.8161      0.00000
    520       9.8363      0.00000
    521       9.8496      0.00000
    522       9.8505      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.25511-16737.67625-15832.52901    29.93603    22.67297     6.48581
  Hartree  5547.93199  5651.03079  6121.54281    10.70863    18.76296     6.77758
  E(xc)   -4053.92684 -4053.10532 -4048.89728     0.22276     0.13383     0.03136
  Local   -1860.56541 -2161.06371 -3502.93323   -29.53061   -43.96737   -14.16138
  n-local -2182.68807 -2181.16369 -2199.56895     1.04205     0.18073     0.31249
  augment  1164.26913  1162.44294  1166.38715    -0.88872     0.21648     0.02674
  Kinetic 15136.77045 15103.98804 15082.21711   -15.97855     2.03204     0.22497
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.56038   -51.64371   -49.87793    -4.48843     0.03163    -0.30243
  in kB     -47.48588   -50.50099   -48.77428    -4.38911     0.03093    -0.29573
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.418E+01 0.100E+03   -.112E+03 0.528E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   -.134E-04 -.364E-04 0.969E-05
   0.102E+03 0.294E+01 0.106E+03   -.121E+03 0.429E+01 -.133E+03   0.196E+02 -.723E+01 0.268E+02   0.246E-04 0.576E-04 0.546E-04
   0.105E+03 0.723E+01 0.901E+02   -.122E+03 0.246E+01 -.116E+03   0.170E+02 -.969E+01 0.264E+02   0.159E-04 -.335E-04 -.877E-04
   -.909E+02 0.149E+01 -.961E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.388E-04 0.455E-04 0.381E-04
   -.108E+03 -.705E+01 -.111E+03   0.126E+03 -.164E+01 0.139E+03   -.176E+02 0.869E+01 -.282E+02   -.122E-04 -.209E-04 -.259E-04
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.917E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.187E-05 -.437E-04 -.268E-04
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.673E+00 0.199E+02 0.267E+02   0.348E-04 -.533E-05 0.874E-05
   -.650E+02 0.859E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.336E+01 0.210E+02 0.267E+02   -.138E-03 -.460E-04 0.381E-04
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.205E-01 0.207E+02 0.248E+02   -.441E-05 0.154E-04 -.904E-04
   0.458E+02 -.772E+02 -.891E+02   -.442E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   -.113E-03 -.219E-04 0.286E-04
   0.703E+02 -.910E+02 -.110E+03   -.732E+02 0.112E+03 0.137E+03   0.290E+01 -.207E+02 -.273E+02   0.787E-05 -.121E-04 -.150E-04
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.817E+00 -.198E+02 -.273E+02   0.331E-04 0.235E-04 -.279E-04
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.189E-04 0.337E-04 0.537E-05
   -.440E+02 -.900E+02 0.102E+03   0.614E+02 0.102E+03 -.129E+03   -.175E+02 -.117E+02 0.268E+02   0.624E-04 -.107E-04 0.538E-04
   -.507E+02 -.923E+02 0.972E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.105E+02 0.251E+02   0.283E-05 -.238E-05 -.101E-03
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.828E+01 -.268E+02   0.352E-04 -.747E-04 0.267E-04
   0.567E+02 0.856E+02 -.118E+03   -.727E+02 -.984E+02 0.143E+03   0.160E+02 0.127E+02 -.249E+02   -.184E-04 0.241E-04 0.270E-04
   0.420E+02 0.775E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.962E+01 -.274E+02   -.322E-04 0.190E-04 -.260E-04
   -.928E+02 -.365E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.934E+01 0.272E+02   0.317E-05 0.174E-04 0.764E-05
   -.890E+02 0.638E+01 0.968E+02   0.107E+03 -.163E+02 -.125E+03   -.175E+02 0.996E+01 0.281E+02   0.136E-03 0.108E-03 0.146E-03
   -.917E+02 -.164E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   -.369E-05 -.704E-04 -.959E-04
   0.874E+02 -.113E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.238E-04 0.405E-05 0.205E-04
   0.851E+02 -.389E+01 -.926E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   0.247E-04 0.601E-04 0.866E-04
   0.878E+02 0.638E+00 -.991E+02   -.105E+03 0.994E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   -.140E-04 -.607E-04 -.101E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.530E+00 -.200E+02 0.273E+02   -.486E-04 -.184E-04 0.251E-04
   0.518E+02 -.734E+02 0.928E+02   -.518E+02 0.927E+02 -.121E+03   0.281E-01 -.193E+02 0.284E+02   -.159E-03 0.157E-04 0.121E-03
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.157E+00 -.195E+02 0.267E+02   0.450E-04 0.221E-04 -.977E-04
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   -.350E-04 -.855E-05 0.354E-04
   -.508E+02 0.760E+02 -.841E+02   0.487E+02 -.949E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   -.105E-03 -.340E-04 0.689E-04
   -.454E+02 0.701E+02 -.993E+02   0.448E+02 -.894E+02 0.128E+03   0.656E+00 0.193E+02 -.284E+02   0.625E-04 0.363E-05 -.116E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.227E-04 -.249E-04 -.260E-06
   0.511E+02 0.573E+02 0.914E+02   -.685E+02 -.619E+02 -.120E+03   0.174E+02 0.455E+01 0.288E+02   0.729E-05 -.753E-04 0.123E-03
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.267E+02   -.397E-04 0.386E-04 -.946E-04
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.863E+01 -.271E+02   0.161E-04 -.105E-04 0.410E-04
   -.466E+02 -.611E+02 -.107E+03   0.632E+02 0.686E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.289E-04 -.152E-03 0.947E-04
   -.404E+02 -.734E+02 -.984E+02   0.580E+02 0.812E+02 0.127E+03   -.176E+02 -.783E+01 -.283E+02   -.325E-04 0.593E-04 -.106E-03
   -.654E+02 -.238E+02 0.607E+00   0.912E+02 0.429E+02 -.525E+00   -.258E+02 -.191E+02 -.821E-01   0.214E-05 0.103E-04 -.290E-04
   -.672E+02 -.232E+02 0.263E+01   0.928E+02 0.434E+02 -.222E+01   -.256E+02 -.203E+02 -.412E+00   -.163E-04 -.747E-06 0.657E-04
   -.741E+02 -.195E+02 0.994E+01   0.100E+03 0.377E+02 -.105E+02   -.261E+02 -.182E+02 0.556E+00   0.435E-06 0.438E-04 -.670E-04
   0.668E+02 0.234E+02 0.256E+01   -.927E+02 -.420E+02 -.261E+01   0.260E+02 0.187E+02 0.565E-01   -.532E-04 -.246E-04 0.619E-04
   0.781E+02 0.173E+02 -.257E+01   -.102E+03 -.387E+02 0.224E+01   0.240E+02 0.214E+02 0.331E+00   -.276E-04 0.324E-04 -.258E-05
   0.615E+02 0.239E+02 -.597E+00   -.872E+02 -.431E+02 0.975E+00   0.257E+02 0.192E+02 -.378E+00   0.324E-04 0.517E-04 -.486E-04
   0.521E+02 -.410E+02 -.127E+01   -.816E+02 0.537E+02 0.140E+01   0.295E+02 -.127E+02 -.134E+00   -.473E-05 0.134E-04 -.228E-04
   0.534E+02 -.390E+02 0.253E+01   -.832E+02 0.516E+02 -.284E+01   0.298E+02 -.126E+02 0.307E+00   0.474E-04 0.216E-04 0.113E-03
   0.516E+02 -.415E+02 -.514E-01   -.806E+02 0.551E+02 0.908E+00   0.291E+02 -.137E+02 -.855E+00   -.174E-04 0.271E-05 -.811E-04
   -.512E+02 0.447E+02 0.131E+01   0.803E+02 -.575E+02 -.185E+01   -.291E+02 0.128E+02 0.543E+00   0.772E-04 -.167E-04 0.370E-04
   -.559E+02 0.227E+02 -.791E+01   0.863E+02 -.344E+02 0.785E+01   -.303E+02 0.117E+02 0.571E-01   0.282E-04 0.207E-04 0.197E-04
   -.517E+02 0.438E+02 0.144E+01   0.812E+02 -.564E+02 -.134E+01   -.295E+02 0.127E+02 -.983E-01   -.561E-04 0.162E-04 -.463E-04
   0.107E+02 0.666E+02 0.489E-01   -.696E+01 -.985E+02 0.516E-01   -.378E+01 0.319E+02 -.100E+00   0.217E-06 -.482E-06 -.209E-04
   -.556E+01 0.662E+02 -.524E+01   0.109E+02 -.985E+02 0.620E+01   -.536E+01 0.323E+02 -.961E+00   -.244E-05 -.152E-04 0.100E-03
   0.178E+02 0.700E+02 -.413E+01   -.146E+02 -.102E+03 0.514E+01   -.319E+01 0.317E+02 -.101E+01   0.289E-04 -.195E-04 -.826E-04
   -.934E+01 -.682E+02 -.164E+01   0.570E+01 0.100E+03 0.173E+01   0.364E+01 -.319E+02 -.869E-01   -.199E-04 0.478E-04 0.379E-04
   0.128E+02 -.573E+02 -.328E+01   -.197E+02 0.886E+02 0.292E+01   0.683E+01 -.313E+02 0.361E+00   0.325E-04 -.115E-04 0.641E-05
   -.952E+01 -.669E+02 0.331E+01   0.566E+01 0.988E+02 -.334E+01   0.386E+01 -.319E+02 0.347E-01   0.153E-04 -.661E-04 -.420E-04
   -.858E+02 0.131E+02 0.216E+01   0.114E+03 0.172E+01 -.283E+01   -.285E+02 -.148E+02 0.667E+00   -.502E-08 -.185E-04 0.437E-04
   -.786E+02 0.710E+01 0.190E+02   0.106E+03 0.858E+01 -.222E+02   -.276E+02 -.157E+02 0.320E+01   0.330E-04 0.601E-04 0.682E-04
   -.874E+02 0.127E+02 -.374E+01   0.116E+03 0.217E+01 0.383E+01   -.289E+02 -.148E+02 -.936E-01   0.138E-04 -.421E-04 -.107E-03
   0.840E+02 -.136E+02 0.276E+01   -.113E+03 -.127E+01 -.349E+01   0.285E+02 0.149E+02 0.724E+00   0.139E-05 0.434E-04 -.169E-04
   0.702E+02 0.698E+01 0.755E+00   -.969E+02 -.235E+02 -.103E+01   0.267E+02 0.166E+02 0.277E+00   0.820E-04 0.148E-04 -.420E-04
   0.854E+02 -.127E+02 0.679E+01   -.114E+03 -.215E+01 -.759E+01   0.283E+02 0.149E+02 0.798E+00   0.980E-06 -.664E-04 -.648E-04
   0.320E+02 -.810E+02 0.427E+01   -.590E+02 0.983E+02 -.518E+01   0.270E+02 -.172E+02 0.912E+00   0.386E-05 0.367E-05 0.427E-04
   0.415E+02 -.740E+02 0.893E+01   -.692E+02 0.905E+02 -.114E+02   0.277E+02 -.165E+02 0.246E+01   -.118E-03 -.119E-04 0.610E-04
   0.322E+02 -.847E+02 0.519E+01   -.594E+02 0.102E+03 -.604E+01   0.273E+02 -.177E+02 0.849E+00   0.698E-05 0.340E-04 -.103E-03
   -.351E+02 0.833E+02 0.206E+01   0.623E+02 -.101E+03 -.257E+01   -.272E+02 0.176E+02 0.511E+00   -.860E-04 -.243E-04 -.590E-05
   -.565E+02 0.573E+02 -.192E+02   0.847E+02 -.712E+02 0.211E+02   -.282E+02 0.138E+02 -.182E+01   -.513E-04 0.308E-04 -.132E-04
   -.316E+02 0.806E+02 0.256E+01   0.586E+02 -.979E+02 -.269E+01   -.270E+02 0.173E+02 0.129E+00   0.540E-04 0.351E-04 -.580E-04
   0.557E+02 0.674E+02 0.229E+01   -.571E+02 -.995E+02 -.311E+01   0.142E+01 0.321E+02 0.825E+00   -.507E-06 0.110E-04 0.338E-04
   0.574E+02 0.683E+02 0.103E+02   -.593E+02 -.100E+03 -.115E+02   0.192E+01 0.320E+02 0.128E+01   0.116E-03 -.210E-04 0.712E-04
   0.629E+02 0.685E+02 0.987E+01   -.651E+02 -.101E+03 -.114E+02   0.220E+01 0.321E+02 0.150E+01   -.594E-05 0.141E-04 -.725E-04
   -.547E+02 -.671E+02 0.463E+01   0.562E+02 0.991E+02 -.581E+01   -.147E+01 -.320E+02 0.118E+01   0.710E-04 0.912E-05 0.575E-05
   -.451E+02 -.626E+02 -.315E+02   0.459E+02 0.942E+02 0.379E+02   -.789E+00 -.316E+02 -.643E+01   0.828E-04 0.699E-04 0.545E-06
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.993E+02 -.923E+00   -.136E+01 -.320E+02 -.100E+00   -.460E-04 0.412E-04 -.642E-04
   -.135E+00 0.180E+00 0.302E+02   0.103E+00 -.562E-01 -.631E+02   0.328E-01 -.123E+00 0.329E+02   -.548E-05 -.114E-04 0.140E-05
   -.206E+02 -.439E+02 0.319E+02   0.321E+02 0.700E+02 -.473E+02   -.114E+02 -.261E+02 0.154E+02   0.156E-03 0.391E-03 -.154E-03
   -.115E+00 0.170E+01 0.493E+02   -.359E+00 -.219E+01 -.818E+02   0.473E+00 0.494E+00 0.324E+02   -.585E-05 -.226E-04 -.102E-03
   0.386E-01 -.238E+01 0.226E+02   0.326E+00 0.341E+01 -.556E+02   -.363E+00 -.103E+01 0.330E+02   -.217E-04 -.391E-04 0.185E-04
   0.307E+02 0.687E+02 -.517E+02   -.424E+02 -.973E+02 0.665E+02   0.117E+02 0.287E+02 -.148E+02   0.152E-03 0.263E-03 0.358E-03
   0.951E-02 0.280E+00 0.300E+02   -.268E+00 -.553E+00 -.628E+02   0.259E+00 0.273E+00 0.328E+02   -.168E-05 -.808E-05 -.306E-04
   0.106E+03 0.452E+02 0.253E+01   -.104E+03 -.460E+02 -.254E+01   -.194E+01 0.818E+00 0.167E-01   -.743E-06 0.514E-05 -.333E-04
   0.114E+03 0.615E+02 0.139E+02   -.111E+03 -.608E+02 -.142E+02   -.270E+01 -.688E+00 0.229E+00   0.321E-04 -.174E-03 0.131E-03
   0.115E+03 0.347E+02 0.426E+02   -.113E+03 -.360E+02 -.410E+02   -.191E+01 0.132E+01 -.159E+01   -.536E-04 0.194E-04 -.134E-03
   -.105E+03 -.444E+02 -.299E+01   0.104E+03 0.452E+02 0.262E+01   0.189E+01 -.842E+00 0.366E+00   0.937E-04 -.403E-04 0.108E-03
   -.124E+03 -.600E+02 -.818E+01   0.121E+03 0.592E+02 0.920E+01   0.309E+01 0.789E+00 -.101E+01   0.131E-04 -.831E-04 0.132E-04
   -.107E+03 -.484E+02 0.107E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.442E+00   -.633E-04 0.666E-04 -.102E-03
   -.965E+02 0.704E+02 0.289E+01   0.962E+02 -.683E+02 -.291E+01   0.330E+00 -.211E+01 0.166E-01   0.123E-04 -.133E-05 0.141E-04
   -.100E+03 0.612E+02 0.544E+01   0.995E+02 -.592E+02 -.617E+01   0.102E+01 -.198E+01 0.730E+00   -.148E-04 0.125E-03 0.140E-03
   -.102E+03 0.713E+02 0.266E+02   0.102E+03 -.693E+02 -.257E+02   0.149E-01 -.201E+01 -.954E+00   -.106E-04 -.106E-03 -.169E-03
   0.932E+02 -.756E+02 -.325E+01   -.929E+02 0.735E+02 0.283E+01   -.262E+00 0.215E+01 0.426E+00   0.299E-04 0.617E-04 0.439E-04
   0.109E+03 -.472E+02 -.174E+02   -.107E+03 0.452E+02 0.175E+02   -.220E+01 0.204E+01 -.116E+00   -.615E-04 0.289E-04 0.671E-04
   0.928E+02 -.689E+02 0.114E+02   -.925E+02 0.668E+02 -.110E+02   -.347E+00 0.207E+01 -.423E+00   -.225E-04 -.834E-04 -.759E-04
   -.103E+02 -.118E+03 0.371E+01   0.866E+01 0.116E+03 -.371E+01   0.160E+01 0.132E+01 0.219E-02   0.122E-04 0.374E-04 0.247E-05
   0.193E+02 -.116E+03 -.192E+01   -.196E+02 0.113E+03 0.112E+01   0.360E+00 0.215E+01 0.803E+00   -.145E-03 -.981E-04 0.104E-03
   -.143E+02 -.124E+03 0.289E+02   0.124E+02 0.122E+03 -.281E+02   0.184E+01 0.120E+01 -.747E+00   0.324E-04 0.214E-04 -.166E-03
   0.106E+02 0.118E+03 -.653E+01   -.894E+01 -.116E+03 0.606E+01   -.167E+01 -.137E+01 0.476E+00   -.118E-03 -.423E-04 0.708E-04
   -.543E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.954E+00 -.259E+01 -.485E+00   -.602E-04 -.578E-04 0.522E-04
   0.119E+02 0.115E+03 0.116E+02   -.103E+02 -.114E+03 -.111E+02   -.160E+01 -.138E+01 -.482E+00   0.994E-04 0.239E-04 -.671E-04
   -.756E+01 0.354E+01 -.555E+02   0.766E+01 -.356E+01 0.552E+02   -.104E+00 0.188E-01 0.303E+00   0.360E-04 0.526E-04 0.338E-04
   0.183E+01 0.201E+02 -.460E+02   -.156E+01 -.201E+02 0.464E+02   -.273E+00 -.824E-02 -.434E+00   0.189E-04 0.299E-04 0.319E-04
   0.121E+00 0.308E+01 -.492E+02   -.737E-01 -.302E+01 0.495E+02   -.464E-01 -.641E-01 -.287E+00   0.167E-04 0.297E-04 -.694E-04
   0.115E+02 0.668E+01 0.444E+02   -.114E+02 -.645E+01 -.449E+02   -.147E+00 -.231E+00 0.596E+00   0.506E-04 0.686E-04 0.902E-04
   0.928E+01 -.137E+02 0.523E+02   -.955E+01 0.136E+02 -.516E+02   0.262E+00 0.729E-01 -.717E+00   0.173E-04 0.336E-04 -.165E-03
   0.108E+01 -.506E+00 0.546E+02   -.104E+01 0.484E+00 -.546E+02   -.441E-01 0.231E-01 0.194E-01   -.622E-05 0.157E-04 0.572E-04
   0.353E+01 -.341E+00 -.622E+02   -.344E+01 0.309E+00 0.619E+02   -.863E-01 0.327E-01 0.324E+00   0.351E-04 0.261E-04 0.144E-03
   0.708E+01 -.189E+02 -.557E+02   -.754E+01 0.187E+02 0.554E+02   0.460E+00 0.196E+00 0.263E+00   0.314E-04 0.745E-04 0.108E-03
   0.204E+01 0.424E+01 -.310E+02   -.193E+01 -.411E+01 0.321E+02   -.108E+00 -.130E+00 -.107E+01   -.117E-04 0.303E-04 -.228E-03
   -.600E+01 0.217E+01 0.437E+02   0.593E+01 -.216E+01 -.442E+02   0.694E-01 -.494E-02 0.562E+00   0.885E-05 0.739E-04 -.306E-04
   -.133E+02 -.912E+01 0.254E+02   0.131E+02 0.855E+01 -.265E+02   0.228E+00 0.571E+00 0.113E+01   0.259E-04 0.634E-04 0.274E-03
   0.331E+01 0.343E+01 0.730E+02   -.319E+01 -.336E+01 -.723E+02   -.123E+00 -.708E-01 -.671E+00   0.113E-04 0.172E-04 -.168E-03
   0.103E+02 0.412E+02 0.997E+00   -.113E+02 -.404E+02 -.893E+00   0.997E+00 -.741E+00 -.104E+00   -.905E-06 -.216E-04 0.119E-04
   0.693E+01 0.352E+02 0.668E+01   -.812E+01 -.348E+02 -.655E+01   0.119E+01 -.403E+00 -.129E+00   0.144E-04 0.174E-03 0.761E-04
   0.112E+02 0.426E+02 -.164E+01   -.122E+02 -.417E+02 0.213E+01   0.103E+01 -.955E+00 -.490E+00   0.918E-05 -.108E-03 -.104E-03
   -.847E+01 -.417E+02 0.191E+01   0.952E+01 0.409E+02 -.199E+01   -.105E+01 0.834E+00 0.790E-01   0.572E-05 0.897E-04 0.173E-04
   -.140E+02 -.319E+02 -.241E+01   0.158E+02 0.309E+02 0.237E+01   -.174E+01 0.104E+01 0.465E-01   0.135E-04 0.258E-04 0.310E-04
   -.859E+01 -.416E+02 0.328E+01   0.966E+01 0.409E+02 -.298E+01   -.107E+01 0.765E+00 -.298E+00   0.807E-05 -.116E-03 -.578E-04
   -.412E+02 -.131E+02 0.163E+01   0.411E+02 0.118E+02 -.154E+01   0.152E+00 0.130E+01 -.979E-01   0.820E-05 -.388E-05 0.179E-04
   -.438E+02 -.643E+01 0.629E+01   0.438E+02 0.553E+01 -.644E+01   0.169E-01 0.904E+00 0.159E+00   -.192E-03 -.110E-03 0.691E-04
   -.461E+02 -.176E+02 0.522E+00   0.455E+02 0.161E+02 0.122E+00   0.556E+00 0.148E+01 -.644E+00   0.655E-04 0.522E-04 -.120E-03
   0.425E+02 0.143E+02 0.392E+01   -.421E+02 -.130E+02 -.410E+01   -.345E+00 -.127E+01 0.178E+00   -.118E-03 -.450E-04 0.294E-04
   0.464E+02 0.506E+00 -.716E+01   -.464E+02 0.150E+01 0.693E+01   0.180E-01 -.200E+01 0.233E+00   -.663E-04 -.301E-04 0.367E-04
   0.402E+02 0.121E+02 0.293E+01   -.401E+02 -.108E+02 -.265E+01   -.130E+00 -.128E+01 -.284E+00   0.831E-04 0.622E-04 -.603E-04
   0.316E+02 -.285E+02 0.336E+00   -.305E+02 0.290E+02 -.232E+00   -.113E+01 -.507E+00 -.103E+00   -.708E-05 0.107E-04 0.133E-04
   0.250E+02 -.235E+02 -.330E+00   -.244E+02 0.242E+02 -.531E+00   -.516E+00 -.708E+00 0.861E+00   0.194E-03 0.450E-05 0.122E-03
   0.326E+02 -.279E+02 0.398E+01   -.315E+02 0.283E+02 -.337E+01   -.113E+01 -.399E+00 -.615E+00   -.695E-04 0.633E-04 -.102E-03
   -.309E+02 0.279E+02 -.554E-01   0.297E+02 -.284E+02 -.964E-01   0.123E+01 0.553E+00 0.151E+00   0.109E-03 -.389E-04 0.172E-04
   -.170E+02 0.179E+02 -.165E+02   0.167E+02 -.182E+02 0.148E+02   0.272E+00 0.210E+00 0.171E+01   0.985E-04 0.795E-06 0.535E-04
   -.306E+02 0.295E+02 0.303E+01   0.294E+02 -.301E+02 -.263E+01   0.116E+01 0.527E+00 -.394E+00   -.903E-04 0.483E-04 -.594E-04
   0.828E+00 0.101E+01 -.779E+02   -.915E+00 -.124E+01 0.857E+02   0.871E-01 0.230E+00 -.783E+01   -.390E-05 -.722E-05 0.280E-04
   -.123E+02 -.209E+02 -.339E+02   0.144E+02 0.260E+02 0.372E+02   -.210E+01 -.508E+01 -.335E+01   -.344E-05 -.176E-04 0.233E-05
   -.327E+00 -.371E+00 -.755E+02   0.378E+00 0.431E+00 0.834E+02   -.505E-01 -.592E-01 -.785E+01   -.119E-06 -.840E-06 -.108E-04
   -.132E-01 0.342E+00 -.750E+02   0.146E-01 -.371E+00 0.828E+02   -.761E-03 0.295E-01 -.786E+01   -.194E-05 -.284E-05 -.477E-05
   -.158E+01 -.656E+01 0.514E+02   0.175E+01 0.719E+01 -.581E+02   -.175E+00 -.638E+00 0.665E+01   0.846E-05 0.171E-04 0.113E-04
   -.766E+00 -.405E+00 -.713E+02   0.854E+00 0.484E+00 0.792E+02   -.880E-01 -.780E-01 -.787E+01   -.681E-06 -.332E-05 -.185E-04
   0.199E+02 0.418E+02 -.323E+02   -.226E+02 -.481E+02 0.357E+02   0.271E+01 0.628E+01 -.345E+01   -.138E-04 -.374E-04 0.192E-04
 -----------------------------------------------------------------------------------------------
   -.229E+00 -.136E+01 -.979E+02   0.380E-12 0.114E-12 -.284E-12   0.231E+00 0.136E+01 0.979E+02   0.393E-03 0.871E-03 0.139E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84575      0.68221      0.43312         0.000577      0.001024      0.000342
      2.71833      0.59488      7.40917        -0.001959      0.000326      0.000296
      2.89435      0.69383     14.24634        -0.001611     -0.000319      0.001020
      1.87333      7.54393      6.39522         0.001652      0.001598      0.000503
      1.99859      7.58383     13.29028         0.001172      0.001262     -0.001297
      1.86966      7.54927     20.22118        -0.000252      0.000327      0.000684
      7.54978      2.10940      0.43812         0.001151      0.000460      0.000615
      7.62611      2.08273      7.38495         0.003821     -0.000533      0.001655
      7.48986      2.11052     14.26857         0.000998     -0.001659      0.001605
     -2.65607      6.12059      6.36944         0.000857      0.000622     -0.000393
     -2.85126      6.21925     13.26103        -0.002341      0.000364     -0.001156
     -2.70315      6.13168     20.21443         0.000122      0.000789      0.000095
      3.94399      5.47248      0.44119         0.000359      0.001127      0.000362
      3.97413      5.55302      7.38274         0.001232     -0.002443     -0.001067
      3.95469      5.47430     14.28725        -0.000549      0.002652      0.000840
      0.82634      2.87793      6.41858         0.000664      0.002648      0.000218
      0.77742      2.42914     13.07217        -0.000112     -0.006947     -0.004265
      0.82401      2.83818     20.20044         0.000404     -0.000483     -0.000239
      1.94212      7.59647      3.89606         0.000434      0.001937      0.000609
      1.97716      7.55589     10.79711        -0.008845     -0.004614     -0.001579
      1.94672      7.58717     17.72281         0.000606      0.000777      0.000735
      2.90611      0.72448      2.93496         0.000805      0.001122      0.000325
      2.96417      0.74911      9.88842        -0.001411     -0.000627      0.000229
      2.87801      0.72513     16.75162         0.000365      0.001224      0.000615
     -2.74314      6.14570      3.87355         0.002184      0.000530     -0.000313
     -2.73602      6.12925     10.77725         0.006171     -0.003478     -0.001067
     -2.75053      6.13889     17.71199         0.000069     -0.000058      0.000134
      7.46746      2.15066      2.93842         0.000284      0.001357      0.000631
      7.36776      2.22592      9.86049         0.001696     -0.000676      0.001194
      7.47825      2.18225     16.76608        -0.002204      0.000962      0.001352
      0.82781      2.76837      3.91253         0.000554      0.000768      0.000316
      0.86175      3.00643     10.65750         0.000945      0.001670     -0.002062
      0.82665      2.82858     17.69488         0.000246      0.000683     -0.000293
      3.95439      5.38451      2.94222         0.000872      0.000789      0.000319
      3.94388      5.44723      9.88402         0.000092      0.001394     -0.000859
      3.94165      5.32087     16.78292         0.000111     -0.002108      0.000439
     -0.83988      4.02074      1.68568         0.000723      0.000915      0.000377
     -0.89398      4.07709      8.60393         0.000147      0.001125      0.001642
     -0.82083      4.00298     15.45111         0.000647     -0.001217      0.000824
      5.62177      4.25912      5.13482         0.001194      0.000832     -0.000630
      5.69104      4.17962     12.04630        -0.000091     -0.000335     -0.001059
      5.62560      4.24281     18.97167         0.000112      0.000395      0.000644
      1.71007      5.52083      1.69289         0.000604      0.001264      0.000800
      1.72100      5.56298      8.60348         0.000729      0.000249     -0.001312
      1.71256      5.55175     15.52243        -0.000123      0.001462      0.001231
      3.06001      2.72462      5.15633         0.000548      0.001201      0.000162
      3.06911      2.69606     11.99270         0.000374      0.000389     -0.000788
      3.06398      2.74481     18.94864         0.000309      0.000644     -0.000187
     -0.85695      6.99238      1.68278         0.000714      0.001138      0.000218
     -0.84810      6.98426      8.63721         0.000433      0.001251     -0.000867
     -0.86853      6.99475     15.51917        -0.001232     -0.000044      0.001132
      5.65195      1.28838      5.15191         0.001120      0.001856      0.001403
      5.65609      1.25488     12.03700        -0.000627     -0.000071     -0.000785
      5.63955      1.28096     18.95658        -0.000016      0.000479      0.000616
      5.02906      1.03175      1.64352         0.000648      0.001106      0.000174
      4.98856      1.04150      8.46574        -0.001522      0.001820     -0.000534
      5.03867      1.03003     15.50182        -0.000440     -0.000183     -0.000826
     -0.24770      7.25134      5.10356         0.000952      0.001706      0.001481
     -0.16027      7.19241     12.06060        -0.003415      0.000874      0.006408
     -0.24659      7.24026     18.91390         0.000133      0.000477      0.000003
      6.15131      3.83445      1.63381         0.000634      0.000916     -0.000316
      6.12235      3.84143      8.44812         0.001005     -0.001348      0.000480
      6.15389      3.86803     15.45655         0.000372      0.000304     -0.001907
     -1.36542      4.41308      5.08885         0.001230      0.000612      0.000471
     -1.34888      4.52859     12.13105         0.000279     -0.002202      0.004759
     -1.36866      4.43246     18.94200         0.000138      0.000409      0.000908
      3.15277      3.40040      1.64166         0.000288      0.001010      0.000230
      3.16570      3.44908      8.54601         0.000081     -0.000249      0.000928
      3.09855      3.39447     15.41061        -0.001060      0.000728     -0.002528
      1.62451      4.85215      5.10181         0.000767      0.001443     -0.000909
      1.60437      4.75095     12.28547        -0.001789     -0.002197      0.002990
      1.61512      4.86295     18.94564        -0.000013      0.000344      0.000630
      4.77760      8.26800      1.91497         0.000500      0.000788      0.000799
      4.72181      8.19934      9.13429        -0.002262     -0.006033      0.000252
      4.76578      8.26511     15.85995        -0.000395      0.000074      0.001685
      4.78038      8.25764      5.36397         0.001083      0.000918     -0.000773
      0.06495      0.21315     11.82899        -0.005141     -0.007414     -0.007033
      4.77660      8.26471     19.16367         0.000067      0.000207     -0.000034
      1.19381      2.06703      1.66300         0.000314      0.000835      0.000287
      1.18345      2.03990      8.56409        -0.000690      0.001253     -0.000885
      1.16881      2.02039     15.51446        -0.000563     -0.000347     -0.000926
      3.57685      6.19722      5.10146         0.000502      0.001224     -0.000162
      3.55856      6.13162     12.12458        -0.001904     -0.000398     -0.000018
      3.57398      6.19079     18.96698         0.000172      0.000135      0.000160
      2.38601      8.27058      1.66333         0.000561      0.000912      0.000527
      7.09668      0.02668      8.54198        -0.001985      0.000106      0.001101
      7.18679      0.01001     15.54627        -0.000226     -0.000409      0.000295
     -2.38621      8.26822      5.09160         0.000776      0.000896      0.000049
     -2.17739      8.24425     12.05119        -0.003052     -0.000021      0.000758
     -2.37737      8.26974     18.95990         0.000201      0.000616      0.000391
      5.96985      6.19689      1.65788         0.000505      0.000885      0.000252
     -3.43599      6.18276      8.51451         0.003620     -0.001334      0.000130
      5.94203      6.22447     15.53688        -0.000239      0.000357     -0.000029
      8.35742      2.05361      5.09718         0.000678      0.000730      0.000481
      7.98352      2.26446     12.05069         0.000467     -0.002062      0.001634
      8.35378      2.07102     18.96250         0.000051      0.000363      0.000404
      0.01580      5.51625      6.83681         0.000872      0.000290      0.000373
      0.00806      5.58082     13.85708        -0.000697     -0.000510      0.001974
      0.00297      5.52285     20.69485         0.000578      0.001100      0.000568
      4.75582      2.79123      6.78608        -0.000161      0.002964      0.000209
      4.74198      2.73410     13.78555        -0.000567     -0.000175     -0.000767
      4.77195      2.75022     20.66568        -0.000057      0.000718      0.000144
      4.78076      2.75510      3.38193         0.000967      0.000970      0.000113
      4.75776      2.74647     10.25552         0.000142     -0.000127      0.000056
      4.77467      2.78421     17.25585         0.000243      0.000507     -0.000164
     -0.00307      5.51660      3.37094         0.000234      0.001643      0.000434
      0.05036      5.44788     10.30875        -0.000124      0.002140      0.001522
     -0.00302      5.49259     17.24499        -0.000270     -0.000099      0.000982
      3.67646      0.25015      1.67285         0.000641      0.001175      0.000236
      3.65625      0.23562      8.59320        -0.001101      0.000413     -0.000163
      3.68301      0.25631     15.51724        -0.000855      0.000406      0.000600
      1.10751      8.02766      5.13095         0.000948      0.001602      0.001015
      1.17593      8.00236     12.04538        -0.002755     -0.000712      0.000570
      1.10588      8.02234     18.95652         0.000096      0.000696      0.000566
      7.50268      3.05082      1.67301         0.000764      0.000916      0.000306
      7.47963      3.07870      8.56320         0.001907     -0.000225      0.001358
      7.49144      3.06732     15.49827        -0.000287     -0.000399      0.000252
     -2.70687      5.21041      5.10989         0.001394      0.000851     -0.000195
     -2.73754      5.25472     12.05397         0.000961     -0.001298      0.000125
     -2.72070      5.21563     18.96340         0.000037      0.000379      0.000616
      3.15543      4.96249      1.67884         0.000482      0.001037      0.000412
      3.16922      5.01241      8.59292         0.000153      0.000370     -0.000854
      3.14087      4.95261     15.50921        -0.000063      0.000514      0.000008
      1.61496      3.29000      5.14274         0.000523      0.001523     -0.000254
      1.61060      3.21868     11.99612        -0.000597     -0.001720     -0.000755
      1.61682      3.29991     18.95084         0.000255      0.000126     -0.000079
      4.76959      8.22897      6.34131         0.000814     -0.000130     -0.001210
      0.39937      1.04141     12.32506        -0.003814     -0.008777     -0.009838
     -4.76893      8.27227     20.14245         0.000252      0.000410      0.000157
      4.77783      8.26425      2.89322         0.000607      0.000852      0.000962
      0.10325      0.33643     10.81635        -0.005470     -0.010993     -0.009810
     -4.77492      8.27532     16.83944         0.000153      0.000543      0.001762
      4.37482      7.38867      9.57292        -0.002251     -0.008826     -0.006979
 -----------------------------------------------------------------------------------
    total drift:                                0.002512      0.004803     -0.005568


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70467801 eV

  energy  without entropy=     -941.70467801  energy(sigma->0) =     -941.70467801
 
 d Force =-0.9216005E-05[-0.981E-05,-0.862E-05]  d Energy =-0.9315176E-05 0.992E-07
 d Force = 0.6002091E-02[ 0.600E-02, 0.601E-02]  d Ewald  = 0.6002091E-02 0.533E-09


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


    POTLOK:  cpu time    0.06: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.56038     -4.48843     -0.30243
     -4.48843    -51.64371      0.03163
     -0.30243      0.03163    -49.87793
  FORCES: max atom, RMS     0.015716    0.003256
  FORCE total and by dimension    0.037546    0.010993
  Stress total and by dimension   86.910690   51.643713
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.680E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3858
 eigenvalue spectrum of G is  0.3858  0.3858


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


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

 real space projection operators:
  total allocation   :      61459.05 KBytes
  max/ min on nodes  :       5760.08       4792.38

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    6.67: real time    6.71


----------------------------------------- Iteration   43(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.5041729E-04  (-0.1279900E-02)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841624 magnetization 

 Broyden mixing:
  rms(total) = 0.20756E-02    rms(broyden)= 0.20592E-02
  rms(prec ) = 0.21186E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.99842232
  -Hartree energ DENC   =    -17320.49875835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94268506
  PAW double counting   =    101777.89447137  -101774.45132958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66177511
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70472844 eV

  energy without entropy =     -941.70472844  energy(sigma->0) =     -941.70472844


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




----------------------------------------- Iteration   43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4164
 total energy-change (2. order) :-0.2829416E-04  (-0.3142904E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841524 magnetization 

 Broyden mixing:
  rms(total) = 0.10427E-02    rms(broyden)= 0.10389E-02
  rms(prec ) = 0.10873E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9122
  0.9122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.99842232
  -Hartree energ DENC   =    -17320.50055632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94282759
  PAW double counting   =    101777.84294180  -101774.39981291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66013505
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70475674 eV

  energy without entropy =     -941.70475674  energy(sigma->0) =     -941.70475674


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




----------------------------------------- Iteration   43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.12

 eigenvalue-minimisations  :  3851
 total energy-change (2. order) : 0.2030050E-05  (-0.8857977E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841565 magnetization 

 Broyden mixing:
  rms(total) = 0.67990E-03    rms(broyden)= 0.67946E-03
  rms(prec ) = 0.71101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6837
  1.0385  2.3289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.99842232
  -Hartree energ DENC   =    -17320.49969998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94279028
  PAW double counting   =    101777.84315264  -101774.40004902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66092678
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70475471 eV

  energy without entropy =     -941.70475471  energy(sigma->0) =     -941.70475471


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




----------------------------------------- Iteration   43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.60: real time    0.60
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.97

 eigenvalue-minimisations  :  3366
 total energy-change (2. order) : 0.4465110E-06  (-0.6574717E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.99842232
  -Hartree energ DENC   =    -17320.49874717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94276526
  PAW double counting   =    101777.83210206  -101774.38905123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66180134
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70475426 eV

  energy without entropy =     -941.70475426  energy(sigma->0) =     -941.70475426


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




 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 -71.2508       2 -71.6410       3 -71.5777       4 -71.3779       5 -71.7982
       6 -71.2405       7 -71.2390       8 -71.6272       9 -71.6105      10 -71.4176
      11 -71.7466      12 -71.2556      13 -71.2530      14 -71.5254      15 -71.5877
      16 -71.3834      17 -72.0721      18 -71.2388      19 -71.3377      20 -71.8021
      21 -71.3051      22 -71.2377      23 -71.6533      24 -71.4477      25 -71.3514
      26 -71.7174      27 -71.3150      28 -71.2280      29 -71.7147      30 -71.4312
      31 -71.3387      32 -71.7462      33 -71.3171      34 -71.2399      35 -71.7299
      36 -71.4487      37 -71.4662      38 -71.8188      39 -71.7831      40 -71.6163
      41 -72.0381      42 -71.5169      43 -71.4723      44 -71.7562      45 -71.7434
      46 -71.6226      47 -71.9628      48 -71.5127      49 -71.4713      50 -71.8233
      51 -71.7728      52 -71.5918      53 -72.1141      54 -71.5000      55 -71.4470
      56 -71.8759      57 -71.7093      58 -71.5666      59 -72.1242      60 -71.4861
      61 -71.4419      62 -71.8312      63 -71.6982      64 -71.5633      65 -72.0455
      66 -71.4967      67 -71.4527      68 -71.7814      69 -71.7341      70 -71.5793
      71 -72.0400      72 -71.4910      73 -70.9228      74 -71.5007      75 -71.0875
      76 -71.0889      77 -73.3969      78 -70.9729      79 -44.3501      80 -44.9487
      81 -44.6948      82 -44.4528      83 -45.2547      84 -44.3769      85 -44.3188
      86 -44.7500      87 -44.5228      88 -44.4659      89 -44.9462      90 -44.3793
      91 -44.3208      92 -44.8319      93 -44.5344      94 -44.4529      95 -45.0749
      96 -44.3677      97 -44.8670      98 -44.8935      99 -44.6454     100 -44.7202
     101 -45.0313     102 -44.5663     103 -44.7144     104 -45.0855     105 -44.8098
     106 -44.6208     107 -45.0486     108 -44.7254     109 -86.2861     110 -86.6775
     111 -86.5528     112 -86.4020     113 -86.8785     114 -86.3194     115 -86.2811
     116 -86.6722     117 -86.5625     118 -86.4205     119 -86.8116     120 -86.3304
     121 -86.2894     122 -86.6424     123 -86.5613     124 -86.4189     125 -86.8954
     126 -86.3270     127 -35.8453     128 -36.6936     129 -35.6911     130 -35.6504
     131 -36.2469     132 -35.7144     133 -36.2223
 
 
 
 E-fermi :   2.2557     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2194      2.00000
      3     -36.1961      2.00000
      4     -36.1619      2.00000
      5     -36.1467      2.00000
      6     -36.0859      2.00000
      7     -36.0612      2.00000
      8     -36.0273      2.00000
      9     -35.9756      2.00000
     10     -35.9557      2.00000
     11     -35.9190      2.00000
     12     -35.8776      2.00000
     13     -35.8535      2.00000
     14     -35.8436      2.00000
     15     -35.8218      2.00000
     16     -35.8135      2.00000
     17     -35.7597      2.00000
     18     -35.7368      2.00000
     19     -35.6857      2.00000
     20     -35.6604      2.00000
     21     -35.6492      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5011      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4431      2.00000
     31     -18.6252      2.00000
     32     -18.5518      2.00000
     33     -18.5348      2.00000
     34     -18.4083      2.00000
     35     -18.3705      2.00000
     36     -18.2973      2.00000
     37     -18.2740      2.00000
     38     -18.2349      2.00000
     39     -18.2330      2.00000
     40     -18.1563      2.00000
     41     -18.1346      2.00000
     42     -18.0879      2.00000
     43     -18.0756      2.00000
     44     -18.0670      2.00000
     45     -18.0112      2.00000
     46     -18.0047      2.00000
     47     -17.9804      2.00000
     48     -17.8987      2.00000
     49     -17.8957      2.00000
     50     -17.6696      2.00000
     51     -17.5608      2.00000
     52     -17.5159      2.00000
     53     -17.5051      2.00000
     54     -17.4725      2.00000
     55     -17.4300      2.00000
     56     -17.4109      2.00000
     57     -17.3945      2.00000
     58     -17.3580      2.00000
     59     -17.3413      2.00000
     60     -17.3190      2.00000
     61     -17.2985      2.00000
     62     -17.2941      2.00000
     63     -17.2821      2.00000
     64     -17.2622      2.00000
     65     -17.2428      2.00000
     66     -17.2357      2.00000
     67     -17.1963      2.00000
     68     -17.1790      2.00000
     69     -17.1743      2.00000
     70     -17.1624      2.00000
     71     -17.1560      2.00000
     72     -17.1497      2.00000
     73     -17.1406      2.00000
     74     -17.1342      2.00000
     75     -17.1185      2.00000
     76     -17.1039      2.00000
     77     -17.0873      2.00000
     78     -17.0798      2.00000
     79     -17.0608      2.00000
     80     -17.0558      2.00000
     81     -17.0515      2.00000
     82     -17.0290      2.00000
     83     -17.0118      2.00000
     84     -17.0114      2.00000
     85     -17.0073      2.00000
     86     -16.9883      2.00000
     87     -16.9805      2.00000
     88     -16.9773      2.00000
     89     -16.9655      2.00000
     90     -16.9630      2.00000
     91     -16.9558      2.00000
     92     -16.9456      2.00000
     93     -16.9410      2.00000
     94     -16.9293      2.00000
     95     -16.9120      2.00000
     96     -16.9026      2.00000
     97     -16.8850      2.00000
     98     -16.8776      2.00000
     99     -16.8710      2.00000
    100     -16.8588      2.00000
    101     -16.8457      2.00000
    102     -16.8422      2.00000
    103     -16.8310      2.00000
    104     -16.8276      2.00000
    105     -16.8180      2.00000
    106     -16.8100      2.00000
    107     -16.8021      2.00000
    108     -16.7889      2.00000
    109     -16.7807      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7385      2.00000
    113     -16.7173      2.00000
    114     -16.7155      2.00000
    115     -16.7132      2.00000
    116     -16.7076      2.00000
    117     -16.6935      2.00000
    118     -16.6908      2.00000
    119     -16.6738      2.00000
    120     -16.6613      2.00000
    121     -16.6463      2.00000
    122     -16.6330      2.00000
    123     -16.6132      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5895      2.00000
    127     -16.5795      2.00000
    128     -16.5760      2.00000
    129     -16.5558      2.00000
    130     -16.5540      2.00000
    131     -16.5400      2.00000
    132     -16.5020      2.00000
    133     -16.5002      2.00000
    134     -16.4687      2.00000
    135     -16.4310      2.00000
    136     -16.4306      2.00000
    137     -16.4131      2.00000
    138     -16.3658      2.00000
    139     -16.3572      2.00000
    140     -15.7479      2.00000
    141     -15.6807      2.00000
    142     -15.6695      2.00000
    143     -15.6370      2.00000
    144     -15.5587      2.00000
    145     -15.5037      2.00000
    146     -15.4704      2.00000
    147     -15.4627      2.00000
    148     -15.4398      2.00000
    149     -15.4377      2.00000
    150     -15.4127      2.00000
    151     -15.3828      2.00000
    152     -15.3509      2.00000
    153     -15.3477      2.00000
    154     -15.3456      2.00000
    155     -15.3343      2.00000
    156     -15.3278      2.00000
    157     -15.2938      2.00000
    158     -15.2735      2.00000
    159     -15.2675      2.00000
    160     -15.2379      2.00000
    161     -15.2069      2.00000
    162     -15.1934      2.00000
    163     -15.1903      2.00000
    164     -15.1853      2.00000
    165     -15.1830      2.00000
    166     -15.1623      2.00000
    167     -15.1457      2.00000
    168     -15.1342      2.00000
    169     -15.1278      2.00000
    170     -15.1190      2.00000
    171     -15.1024      2.00000
    172     -15.0997      2.00000
    173     -15.0782      2.00000
    174     -15.0703      2.00000
    175     -15.0698      2.00000
    176     -15.0218      2.00000
    177     -15.0068      2.00000
    178     -15.0049      2.00000
    179     -14.9858      2.00000
    180     -14.9764      2.00000
    181     -14.9725      2.00000
    182     -14.9432      2.00000
    183     -14.9387      2.00000
    184     -14.9331      2.00000
    185     -14.9294      2.00000
    186     -14.9038      2.00000
    187     -14.8791      2.00000
    188     -14.8727      2.00000
    189     -14.8417      2.00000
    190     -14.8392      2.00000
    191     -14.8373      2.00000
    192     -14.7762      2.00000
    193     -14.7718      2.00000
    194     -14.7565      2.00000
    195     -14.6567      2.00000
    196     -14.6414      2.00000
    197     -14.5368      2.00000
    198     -14.4706      2.00000
    199      -6.1890      2.00000
    200      -5.4864      2.00000
    201      -5.2167      2.00000
    202      -5.1763      2.00000
    203      -5.1629      2.00000
    204      -5.1038      2.00000
    205      -5.0172      2.00000
    206      -4.9981      2.00000
    207      -4.9576      2.00000
    208      -4.9085      2.00000
    209      -4.8971      2.00000
    210      -4.8267      2.00000
    211      -4.7770      2.00000
    212      -4.7624      2.00000
    213      -4.6778      2.00000
    214      -4.6713      2.00000
    215      -4.6572      2.00000
    216      -4.6038      2.00000
    217      -4.6024      2.00000
    218      -3.3589      2.00000
    219      -3.3205      2.00000
    220      -3.2830      2.00000
    221      -3.2368      2.00000
    222      -3.1514      2.00000
    223      -3.1007      2.00000
    224      -3.0837      2.00000
    225      -3.0532      2.00000
    226      -3.0512      2.00000
    227      -2.9799      2.00000
    228      -2.9668      2.00000
    229      -2.9568      2.00000
    230      -2.9287      2.00000
    231      -2.9171      2.00000
    232      -2.8985      2.00000
    233      -2.8753      2.00000
    234      -2.8577      2.00000
    235      -2.8524      2.00000
    236      -2.8344      2.00000
    237      -2.8121      2.00000
    238      -2.7974      2.00000
    239      -2.7842      2.00000
    240      -2.7755      2.00000
    241      -2.7657      2.00000
    242      -2.7516      2.00000
    243      -2.7285      2.00000
    244      -2.7115      2.00000
    245      -2.6758      2.00000
    246      -2.6601      2.00000
    247      -2.6439      2.00000
    248      -2.6381      2.00000
    249      -2.6263      2.00000
    250      -2.6173      2.00000
    251      -2.5993      2.00000
    252      -2.5936      2.00000
    253      -2.5503      2.00000
    254      -2.5266      2.00000
    255      -2.5156      2.00000
    256      -2.5116      2.00000
    257      -2.4941      2.00000
    258      -2.4752      2.00000
    259      -2.4626      2.00000
    260      -2.4535      2.00000
    261      -2.3982      2.00000
    262      -2.3836      2.00000
    263      -2.3721      2.00000
    264      -2.3584      2.00000
    265      -2.3528      2.00000
    266      -2.3255      2.00000
    267      -2.3075      2.00000
    268      -2.2945      2.00000
    269      -2.2877      2.00000
    270      -2.2087      2.00000
    271      -2.2041      2.00000
    272      -2.1985      2.00000
    273      -2.1785      2.00000
    274      -2.1747      2.00000
    275      -2.1725      2.00000
    276      -1.9472      2.00000
    277      -1.6403      2.00000
    278      -1.3339      2.00000
    279      -1.2591      2.00000
    280      -1.2419      2.00000
    281      -1.0770      2.00000
    282      -1.0636      2.00000
    283      -1.0099      2.00000
    284      -0.9574      2.00000
    285      -0.9196      2.00000
    286      -0.9152      2.00000
    287      -0.8834      2.00000
    288      -0.8658      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7606      2.00000
    292      -0.7505      2.00000
    293      -0.7173      2.00000
    294      -0.7123      2.00000
    295      -0.6770      2.00000
    296      -0.6503      2.00000
    297      -0.6422      2.00000
    298      -0.6261      2.00000
    299      -0.6085      2.00000
    300      -0.5888      2.00000
    301      -0.5740      2.00000
    302      -0.5643      2.00000
    303      -0.5541      2.00000
    304      -0.5365      2.00000
    305      -0.5184      2.00000
    306      -0.4948      2.00000
    307      -0.4547      2.00000
    308      -0.4363      2.00000
    309      -0.4127      2.00000
    310      -0.4061      2.00000
    311      -0.4016      2.00000
    312      -0.3899      2.00000
    313      -0.3856      2.00000
    314      -0.3762      2.00000
    315      -0.3705      2.00000
    316      -0.3509      2.00000
    317      -0.3205      2.00000
    318      -0.3102      2.00000
    319      -0.2946      2.00000
    320      -0.2838      2.00000
    321      -0.2682      2.00000
    322      -0.2594      2.00000
    323      -0.2311      2.00000
    324      -0.2268      2.00000
    325      -0.1931      2.00000
    326      -0.1846      2.00000
    327      -0.1360      2.00000
    328      -0.1297      2.00000
    329      -0.1202      2.00000
    330      -0.1132      2.00000
    331      -0.1022      2.00000
    332      -0.0965      2.00000
    333      -0.0757      2.00000
    334      -0.0634      2.00000
    335      -0.0359      2.00000
    336      -0.0069      2.00000
    337       0.0008      2.00000
    338       0.0214      2.00000
    339       0.0595      2.00000
    340       0.0711      2.00000
    341       0.0911      2.00000
    342       0.1461      2.00000
    343       0.1548      2.00000
    344       0.1624      2.00000
    345       0.1742      2.00000
    346       0.2077      2.00000
    347       0.2205      2.00000
    348       0.2275      2.00000
    349       0.2612      2.00000
    350       0.2659      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2827      2.00000
    354       0.3082      2.00000
    355       0.3605      2.00000
    356       0.3667      2.00000
    357       0.3738      2.00000
    358       0.3899      2.00000
    359       0.3997      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4443      2.00000
    363       0.5064      2.00000
    364       0.5101      2.00000
    365       0.5558      2.00000
    366       0.6335      2.00000
    367       0.6363      2.00000
    368       0.7345      2.00000
    369       0.7666      2.00000
    370       0.7897      2.00000
    371       0.8849      2.00000
    372       0.9079      2.00000
    373       0.9267      2.00000
    374       0.9807      2.00000
    375       0.9977      2.00000
    376       1.0060      2.00000
    377       1.0260      2.00000
    378       1.0330      2.00000
    379       1.0628      2.00000
    380       1.0635      2.00000
    381       1.0900      2.00000
    382       1.1088      2.00000
    383       1.1327      2.00000
    384       1.1545      2.00000
    385       1.1656      2.00000
    386       1.1726      2.00000
    387       1.1886      2.00000
    388       1.1973      2.00000
    389       1.2067      2.00000
    390       1.2293      2.00000
    391       1.2493      2.00000
    392       1.2777      2.00000
    393       1.2817      2.00000
    394       1.3007      2.00000
    395       1.3062      2.00000
    396       1.3091      2.00000
    397       1.3308      2.00000
    398       1.3598      2.00000
    399       1.3970      2.00000
    400       1.4118      2.00000
    401       1.4253      2.00000
    402       1.4381      2.00000
    403       1.4472      2.00000
    404       1.4674      2.00000
    405       1.4700      2.00000
    406       1.4756      2.00000
    407       1.4967      2.00000
    408       1.5107      2.00000
    409       1.5200      2.00000
    410       1.5575      2.00000
    411       1.5651      2.00000
    412       1.5743      2.00000
    413       1.6014      2.00000
    414       1.6107      2.00000
    415       1.6205      2.00000
    416       1.6386      2.00000
    417       1.6583      2.00000
    418       1.6862      2.00000
    419       1.7052      2.00000
    420       1.7228      2.00000
    421       1.7263      2.00000
    422       1.7563      2.00000
    423       1.7622      2.00000
    424       1.8231      2.00000
    425       1.8296      2.00000
    426       1.8434      2.00000
    427       1.8982      2.00000
    428       1.8992      2.00000
    429       1.9250      2.00000
    430       1.9747      2.00000
    431       1.9811      2.00000
    432       1.9944      2.00000
    433       7.0309      0.00000
    434       7.6764      0.00000
    435       7.7368      0.00000
    436       8.1221      0.00000
    437       8.1595      0.00000
    438       8.2569      0.00000
    439       8.3521      0.00000
    440       8.4156      0.00000
    441       8.4310      0.00000
    442       8.4874      0.00000
    443       8.5137      0.00000
    444       8.5518      0.00000
    445       8.5680      0.00000
    446       8.5924      0.00000
    447       8.6107      0.00000
    448       8.6433      0.00000
    449       8.7007      0.00000
    450       8.7081      0.00000
    451       8.7349      0.00000
    452       8.7502      0.00000
    453       8.7718      0.00000
    454       8.8052      0.00000
    455       8.8398      0.00000
    456       8.8548      0.00000
    457       8.8816      0.00000
    458       8.8910      0.00000
    459       8.9213      0.00000
    460       8.9289      0.00000
    461       8.9331      0.00000
    462       8.9382      0.00000
    463       8.9637      0.00000
    464       8.9710      0.00000
    465       8.9878      0.00000
    466       8.9965      0.00000
    467       9.0315      0.00000
    468       9.0480      0.00000
    469       9.0731      0.00000
    470       9.1040      0.00000
    471       9.1333      0.00000
    472       9.1783      0.00000
    473       9.1908      0.00000
    474       9.2104      0.00000
    475       9.2153      0.00000
    476       9.2274      0.00000
    477       9.2322      0.00000
    478       9.2608      0.00000
    479       9.2715      0.00000
    480       9.2905      0.00000
    481       9.2971      0.00000
    482       9.3037      0.00000
    483       9.3130      0.00000
    484       9.3268      0.00000
    485       9.3556      0.00000
    486       9.3811      0.00000
    487       9.3886      0.00000
    488       9.4180      0.00000
    489       9.4306      0.00000
    490       9.4423      0.00000
    491       9.4625      0.00000
    492       9.4668      0.00000
    493       9.4789      0.00000
    494       9.4818      0.00000
    495       9.5047      0.00000
    496       9.5160      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5612      0.00000
    500       9.5845      0.00000
    501       9.6120      0.00000
    502       9.6161      0.00000
    503       9.6247      0.00000
    504       9.6379      0.00000
    505       9.6527      0.00000
    506       9.6621      0.00000
    507       9.6765      0.00000
    508       9.6783      0.00000
    509       9.6887      0.00000
    510       9.7168      0.00000
    511       9.7209      0.00000
    512       9.7320      0.00000
    513       9.7602      0.00000
    514       9.7627      0.00000
    515       9.7792      0.00000
    516       9.7963      0.00000
    517       9.8032      0.00000
    518       9.8072      0.00000
    519       9.8281      0.00000
    520       9.8439      0.00000
    521       9.8483      0.00000
    522       9.8664      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2194      2.00000
      3     -36.1961      2.00000
      4     -36.1619      2.00000
      5     -36.1467      2.00000
      6     -36.0859      2.00000
      7     -36.0612      2.00000
      8     -36.0273      2.00000
      9     -35.9755      2.00000
     10     -35.9557      2.00000
     11     -35.9190      2.00000
     12     -35.8776      2.00000
     13     -35.8535      2.00000
     14     -35.8436      2.00000
     15     -35.8218      2.00000
     16     -35.8135      2.00000
     17     -35.7597      2.00000
     18     -35.7368      2.00000
     19     -35.6857      2.00000
     20     -35.6604      2.00000
     21     -35.6492      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5011      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4431      2.00000
     31     -18.6548      2.00000
     32     -18.5723      2.00000
     33     -18.4966      2.00000
     34     -18.4366      2.00000
     35     -18.3560      2.00000
     36     -18.3236      2.00000
     37     -18.2689      2.00000
     38     -18.2408      2.00000
     39     -18.2003      2.00000
     40     -18.1615      2.00000
     41     -18.1043      2.00000
     42     -18.0825      2.00000
     43     -18.0664      2.00000
     44     -18.0513      2.00000
     45     -18.0287      2.00000
     46     -18.0072      2.00000
     47     -17.9754      2.00000
     48     -17.9199      2.00000
     49     -17.8665      2.00000
     50     -17.6246      2.00000
     51     -17.5950      2.00000
     52     -17.5040      2.00000
     53     -17.4854      2.00000
     54     -17.4649      2.00000
     55     -17.4481      2.00000
     56     -17.4289      2.00000
     57     -17.3842      2.00000
     58     -17.3615      2.00000
     59     -17.3305      2.00000
     60     -17.3179      2.00000
     61     -17.3100      2.00000
     62     -17.2782      2.00000
     63     -17.2698      2.00000
     64     -17.2552      2.00000
     65     -17.2356      2.00000
     66     -17.2256      2.00000
     67     -17.2105      2.00000
     68     -17.2048      2.00000
     69     -17.1793      2.00000
     70     -17.1638      2.00000
     71     -17.1577      2.00000
     72     -17.1508      2.00000
     73     -17.1422      2.00000
     74     -17.1335      2.00000
     75     -17.1200      2.00000
     76     -17.1154      2.00000
     77     -17.1067      2.00000
     78     -17.0794      2.00000
     79     -17.0678      2.00000
     80     -17.0591      2.00000
     81     -17.0558      2.00000
     82     -17.0332      2.00000
     83     -17.0296      2.00000
     84     -17.0167      2.00000
     85     -17.0039      2.00000
     86     -16.9901      2.00000
     87     -16.9842      2.00000
     88     -16.9802      2.00000
     89     -16.9711      2.00000
     90     -16.9628      2.00000
     91     -16.9520      2.00000
     92     -16.9432      2.00000
     93     -16.9370      2.00000
     94     -16.9291      2.00000
     95     -16.9184      2.00000
     96     -16.9021      2.00000
     97     -16.8909      2.00000
     98     -16.8811      2.00000
     99     -16.8598      2.00000
    100     -16.8473      2.00000
    101     -16.8440      2.00000
    102     -16.8386      2.00000
    103     -16.8372      2.00000
    104     -16.8244      2.00000
    105     -16.8206      2.00000
    106     -16.8102      2.00000
    107     -16.8010      2.00000
    108     -16.7747      2.00000
    109     -16.7695      2.00000
    110     -16.7661      2.00000
    111     -16.7515      2.00000
    112     -16.7421      2.00000
    113     -16.7339      2.00000
    114     -16.7255      2.00000
    115     -16.7185      2.00000
    116     -16.7149      2.00000
    117     -16.7055      2.00000
    118     -16.6829      2.00000
    119     -16.6664      2.00000
    120     -16.6558      2.00000
    121     -16.6312      2.00000
    122     -16.6285      2.00000
    123     -16.6109      2.00000
    124     -16.6065      2.00000
    125     -16.6016      2.00000
    126     -16.5880      2.00000
    127     -16.5852      2.00000
    128     -16.5735      2.00000
    129     -16.5598      2.00000
    130     -16.5511      2.00000
    131     -16.5387      2.00000
    132     -16.5147      2.00000
    133     -16.4876      2.00000
    134     -16.4747      2.00000
    135     -16.4447      2.00000
    136     -16.4161      2.00000
    137     -16.3974      2.00000
    138     -16.3787      2.00000
    139     -16.3605      2.00000
    140     -15.7447      2.00000
    141     -15.6897      2.00000
    142     -15.6726      2.00000
    143     -15.5993      2.00000
    144     -15.5510      2.00000
    145     -15.5133      2.00000
    146     -15.4945      2.00000
    147     -15.4763      2.00000
    148     -15.4364      2.00000
    149     -15.4172      2.00000
    150     -15.4094      2.00000
    151     -15.3909      2.00000
    152     -15.3780      2.00000
    153     -15.3565      2.00000
    154     -15.3382      2.00000
    155     -15.3247      2.00000
    156     -15.3132      2.00000
    157     -15.2879      2.00000
    158     -15.2746      2.00000
    159     -15.2606      2.00000
    160     -15.2370      2.00000
    161     -15.2207      2.00000
    162     -15.2156      2.00000
    163     -15.2006      2.00000
    164     -15.1891      2.00000
    165     -15.1796      2.00000
    166     -15.1560      2.00000
    167     -15.1517      2.00000
    168     -15.1447      2.00000
    169     -15.1284      2.00000
    170     -15.1209      2.00000
    171     -15.0975      2.00000
    172     -15.0815      2.00000
    173     -15.0709      2.00000
    174     -15.0641      2.00000
    175     -15.0598      2.00000
    176     -15.0516      2.00000
    177     -15.0261      2.00000
    178     -15.0138      2.00000
    179     -15.0074      2.00000
    180     -14.9803      2.00000
    181     -14.9651      2.00000
    182     -14.9566      2.00000
    183     -14.9409      2.00000
    184     -14.9274      2.00000
    185     -14.9010      2.00000
    186     -14.8981      2.00000
    187     -14.8775      2.00000
    188     -14.8656      2.00000
    189     -14.8430      2.00000
    190     -14.8387      2.00000
    191     -14.8048      2.00000
    192     -14.7853      2.00000
    193     -14.7690      2.00000
    194     -14.7476      2.00000
    195     -14.6422      2.00000
    196     -14.6314      2.00000
    197     -14.5257      2.00000
    198     -14.4750      2.00000
    199      -6.1996      2.00000
    200      -5.3759      2.00000
    201      -5.2771      2.00000
    202      -5.1907      2.00000
    203      -5.1268      2.00000
    204      -5.0487      2.00000
    205      -5.0295      2.00000
    206      -4.9995      2.00000
    207      -4.9505      2.00000
    208      -4.9147      2.00000
    209      -4.9071      2.00000
    210      -4.8248      2.00000
    211      -4.8025      2.00000
    212      -4.7802      2.00000
    213      -4.7150      2.00000
    214      -4.6852      2.00000
    215      -4.6670      2.00000
    216      -4.6148      2.00000
    217      -4.5473      2.00000
    218      -3.5732      2.00000
    219      -3.4373      2.00000
    220      -3.3343      2.00000
    221      -3.2506      2.00000
    222      -3.1606      2.00000
    223      -3.1493      2.00000
    224      -3.1210      2.00000
    225      -3.1048      2.00000
    226      -3.0730      2.00000
    227      -3.0298      2.00000
    228      -3.0026      2.00000
    229      -2.9778      2.00000
    230      -2.9753      2.00000
    231      -2.9499      2.00000
    232      -2.9215      2.00000
    233      -2.9075      2.00000
    234      -2.8720      2.00000
    235      -2.8446      2.00000
    236      -2.8269      2.00000
    237      -2.8136      2.00000
    238      -2.7987      2.00000
    239      -2.7667      2.00000
    240      -2.7604      2.00000
    241      -2.7510      2.00000
    242      -2.7409      2.00000
    243      -2.7176      2.00000
    244      -2.7044      2.00000
    245      -2.6830      2.00000
    246      -2.6694      2.00000
    247      -2.6478      2.00000
    248      -2.6219      2.00000
    249      -2.6100      2.00000
    250      -2.6028      2.00000
    251      -2.5847      2.00000
    252      -2.5598      2.00000
    253      -2.5433      2.00000
    254      -2.5314      2.00000
    255      -2.5194      2.00000
    256      -2.5151      2.00000
    257      -2.4950      2.00000
    258      -2.4497      2.00000
    259      -2.4314      2.00000
    260      -2.4012      2.00000
    261      -2.3888      2.00000
    262      -2.3832      2.00000
    263      -2.3664      2.00000
    264      -2.3318      2.00000
    265      -2.3111      2.00000
    266      -2.2878      2.00000
    267      -2.2646      2.00000
    268      -2.2430      2.00000
    269      -2.2280      2.00000
    270      -2.2216      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1260      2.00000
    274      -2.0991      2.00000
    275      -2.0663      2.00000
    276      -1.9473      2.00000
    277      -1.6341      2.00000
    278      -1.3114      2.00000
    279      -1.1958      2.00000
    280      -1.0785      2.00000
    281      -1.0682      2.00000
    282      -1.0145      2.00000
    283      -0.9716      2.00000
    284      -0.9456      2.00000
    285      -0.9170      2.00000
    286      -0.8673      2.00000
    287      -0.8255      2.00000
    288      -0.8104      2.00000
    289      -0.8085      2.00000
    290      -0.7737      2.00000
    291      -0.7689      2.00000
    292      -0.7422      2.00000
    293      -0.7169      2.00000
    294      -0.7114      2.00000
    295      -0.6755      2.00000
    296      -0.6641      2.00000
    297      -0.6581      2.00000
    298      -0.6315      2.00000
    299      -0.6153      2.00000
    300      -0.6028      2.00000
    301      -0.5897      2.00000
    302      -0.5739      2.00000
    303      -0.5537      2.00000
    304      -0.5284      2.00000
    305      -0.5127      2.00000
    306      -0.4888      2.00000
    307      -0.4830      2.00000
    308      -0.4539      2.00000
    309      -0.4457      2.00000
    310      -0.4233      2.00000
    311      -0.3954      2.00000
    312      -0.3945      2.00000
    313      -0.3686      2.00000
    314      -0.3657      2.00000
    315      -0.3552      2.00000
    316      -0.3289      2.00000
    317      -0.3206      2.00000
    318      -0.3145      2.00000
    319      -0.3048      2.00000
    320      -0.2952      2.00000
    321      -0.2627      2.00000
    322      -0.2437      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2177      2.00000
    326      -0.2052      2.00000
    327      -0.1794      2.00000
    328      -0.1589      2.00000
    329      -0.1522      2.00000
    330      -0.1332      2.00000
    331      -0.1267      2.00000
    332      -0.1069      2.00000
    333      -0.0750      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0032      2.00000
    338       0.0112      2.00000
    339       0.0332      2.00000
    340       0.0416      2.00000
    341       0.0530      2.00000
    342       0.0803      2.00000
    343       0.0924      2.00000
    344       0.1123      2.00000
    345       0.1516      2.00000
    346       0.1568      2.00000
    347       0.1956      2.00000
    348       0.2055      2.00000
    349       0.2173      2.00000
    350       0.2309      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2917      2.00000
    354       0.3219      2.00000
    355       0.3274      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4134      2.00000
    359       0.4464      2.00000
    360       0.4607      2.00000
    361       0.4761      2.00000
    362       0.5141      2.00000
    363       0.5352      2.00000
    364       0.5710      2.00000
    365       0.6214      2.00000
    366       0.6712      2.00000
    367       0.6902      2.00000
    368       0.7060      2.00000
    369       0.7122      2.00000
    370       0.7404      2.00000
    371       0.8228      2.00000
    372       0.8970      2.00000
    373       0.9172      2.00000
    374       0.9532      2.00000
    375       0.9810      2.00000
    376       0.9852      2.00000
    377       1.0444      2.00000
    378       1.0656      2.00000
    379       1.0671      2.00000
    380       1.0873      2.00000
    381       1.1112      2.00000
    382       1.1211      2.00000
    383       1.1333      2.00000
    384       1.1681      2.00000
    385       1.1953      2.00000
    386       1.2110      2.00000
    387       1.2174      2.00000
    388       1.2363      2.00000
    389       1.2473      2.00000
    390       1.2622      2.00000
    391       1.2702      2.00000
    392       1.2814      2.00000
    393       1.2950      2.00000
    394       1.3165      2.00000
    395       1.3203      2.00000
    396       1.3271      2.00000
    397       1.3477      2.00000
    398       1.3681      2.00000
    399       1.3921      2.00000
    400       1.4021      2.00000
    401       1.4071      2.00000
    402       1.4229      2.00000
    403       1.4408      2.00000
    404       1.4517      2.00000
    405       1.4593      2.00000
    406       1.4596      2.00000
    407       1.4840      2.00000
    408       1.4986      2.00000
    409       1.5068      2.00000
    410       1.5147      2.00000
    411       1.5557      2.00000
    412       1.5595      2.00000
    413       1.5818      2.00000
    414       1.5849      2.00000
    415       1.5999      2.00000
    416       1.6144      2.00000
    417       1.6239      2.00000
    418       1.6445      2.00000
    419       1.6766      2.00000
    420       1.7071      2.00000
    421       1.7220      2.00000
    422       1.7418      2.00000
    423       1.7466      2.00000
    424       1.7598      2.00000
    425       1.7671      2.00000
    426       1.7978      2.00000
    427       1.8282      2.00000
    428       1.8819      2.00000
    429       1.9217      2.00000
    430       1.9326      2.00000
    431       1.9938      2.00000
    432       2.0284      2.00000
    433       7.6129      0.00000
    434       7.9577      0.00000
    435       8.0494      0.00000
    436       8.1078      0.00000
    437       8.1918      0.00000
    438       8.2181      0.00000
    439       8.2924      0.00000
    440       8.3913      0.00000
    441       8.4105      0.00000
    442       8.4514      0.00000
    443       8.4770      0.00000
    444       8.5131      0.00000
    445       8.5441      0.00000
    446       8.5986      0.00000
    447       8.6069      0.00000
    448       8.6459      0.00000
    449       8.6526      0.00000
    450       8.6724      0.00000
    451       8.7014      0.00000
    452       8.7513      0.00000
    453       8.7706      0.00000
    454       8.8011      0.00000
    455       8.8063      0.00000
    456       8.8204      0.00000
    457       8.8478      0.00000
    458       8.8654      0.00000
    459       8.8874      0.00000
    460       8.9162      0.00000
    461       8.9211      0.00000
    462       8.9685      0.00000
    463       8.9874      0.00000
    464       9.0002      0.00000
    465       9.0178      0.00000
    466       9.0540      0.00000
    467       9.0786      0.00000
    468       9.0880      0.00000
    469       9.1094      0.00000
    470       9.1219      0.00000
    471       9.1494      0.00000
    472       9.1517      0.00000
    473       9.1606      0.00000
    474       9.1721      0.00000
    475       9.2025      0.00000
    476       9.2123      0.00000
    477       9.2423      0.00000
    478       9.2525      0.00000
    479       9.2620      0.00000
    480       9.2793      0.00000
    481       9.2888      0.00000
    482       9.2910      0.00000
    483       9.3061      0.00000
    484       9.3276      0.00000
    485       9.3449      0.00000
    486       9.3587      0.00000
    487       9.3631      0.00000
    488       9.3814      0.00000
    489       9.3913      0.00000
    490       9.4086      0.00000
    491       9.4301      0.00000
    492       9.4381      0.00000
    493       9.4471      0.00000
    494       9.4655      0.00000
    495       9.4977      0.00000
    496       9.5020      0.00000
    497       9.5197      0.00000
    498       9.5379      0.00000
    499       9.5427      0.00000
    500       9.5666      0.00000
    501       9.5760      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5970      0.00000
    505       9.6166      0.00000
    506       9.6316      0.00000
    507       9.6474      0.00000
    508       9.6593      0.00000
    509       9.6703      0.00000
    510       9.6768      0.00000
    511       9.6914      0.00000
    512       9.7031      0.00000
    513       9.7109      0.00000
    514       9.7362      0.00000
    515       9.7502      0.00000
    516       9.7601      0.00000
    517       9.7923      0.00000
    518       9.8093      0.00000
    519       9.8194      0.00000
    520       9.8320      0.00000
    521       9.8508      0.00000
    522       9.8684      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2194      2.00000
      3     -36.1961      2.00000
      4     -36.1619      2.00000
      5     -36.1467      2.00000
      6     -36.0859      2.00000
      7     -36.0612      2.00000
      8     -36.0273      2.00000
      9     -35.9756      2.00000
     10     -35.9557      2.00000
     11     -35.9190      2.00000
     12     -35.8776      2.00000
     13     -35.8535      2.00000
     14     -35.8436      2.00000
     15     -35.8218      2.00000
     16     -35.8135      2.00000
     17     -35.7597      2.00000
     18     -35.7368      2.00000
     19     -35.6857      2.00000
     20     -35.6604      2.00000
     21     -35.6492      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5011      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4431      2.00000
     31     -18.6530      2.00000
     32     -18.5396      2.00000
     33     -18.5315      2.00000
     34     -18.4251      2.00000
     35     -18.3791      2.00000
     36     -18.3195      2.00000
     37     -18.2569      2.00000
     38     -18.2509      2.00000
     39     -18.1978      2.00000
     40     -18.1671      2.00000
     41     -18.0976      2.00000
     42     -18.0841      2.00000
     43     -18.0656      2.00000
     44     -18.0556      2.00000
     45     -18.0288      2.00000
     46     -18.0032      2.00000
     47     -17.9762      2.00000
     48     -17.9274      2.00000
     49     -17.8653      2.00000
     50     -17.6053      2.00000
     51     -17.5746      2.00000
     52     -17.5173      2.00000
     53     -17.4986      2.00000
     54     -17.4442      2.00000
     55     -17.4234      2.00000
     56     -17.4133      2.00000
     57     -17.4076      2.00000
     58     -17.3615      2.00000
     59     -17.3565      2.00000
     60     -17.3272      2.00000
     61     -17.3174      2.00000
     62     -17.2946      2.00000
     63     -17.2639      2.00000
     64     -17.2530      2.00000
     65     -17.2366      2.00000
     66     -17.2210      2.00000
     67     -17.2132      2.00000
     68     -17.2063      2.00000
     69     -17.1983      2.00000
     70     -17.1630      2.00000
     71     -17.1513      2.00000
     72     -17.1425      2.00000
     73     -17.1354      2.00000
     74     -17.1216      2.00000
     75     -17.1192      2.00000
     76     -17.1097      2.00000
     77     -17.0956      2.00000
     78     -17.0897      2.00000
     79     -17.0760      2.00000
     80     -17.0672      2.00000
     81     -17.0444      2.00000
     82     -17.0390      2.00000
     83     -17.0311      2.00000
     84     -17.0187      2.00000
     85     -17.0054      2.00000
     86     -17.0002      2.00000
     87     -16.9914      2.00000
     88     -16.9802      2.00000
     89     -16.9680      2.00000
     90     -16.9641      2.00000
     91     -16.9482      2.00000
     92     -16.9463      2.00000
     93     -16.9337      2.00000
     94     -16.9255      2.00000
     95     -16.9132      2.00000
     96     -16.8956      2.00000
     97     -16.8913      2.00000
     98     -16.8850      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8435      2.00000
    102     -16.8417      2.00000
    103     -16.8366      2.00000
    104     -16.8269      2.00000
    105     -16.8163      2.00000
    106     -16.8108      2.00000
    107     -16.7970      2.00000
    108     -16.7730      2.00000
    109     -16.7666      2.00000
    110     -16.7534      2.00000
    111     -16.7486      2.00000
    112     -16.7430      2.00000
    113     -16.7327      2.00000
    114     -16.7209      2.00000
    115     -16.7148      2.00000
    116     -16.7096      2.00000
    117     -16.7037      2.00000
    118     -16.6938      2.00000
    119     -16.6765      2.00000
    120     -16.6525      2.00000
    121     -16.6392      2.00000
    122     -16.6276      2.00000
    123     -16.6161      2.00000
    124     -16.6052      2.00000
    125     -16.5958      2.00000
    126     -16.5917      2.00000
    127     -16.5851      2.00000
    128     -16.5680      2.00000
    129     -16.5552      2.00000
    130     -16.5529      2.00000
    131     -16.5366      2.00000
    132     -16.5139      2.00000
    133     -16.4931      2.00000
    134     -16.4706      2.00000
    135     -16.4431      2.00000
    136     -16.4104      2.00000
    137     -16.3995      2.00000
    138     -16.3850      2.00000
    139     -16.3557      2.00000
    140     -15.7272      2.00000
    141     -15.6797      2.00000
    142     -15.6662      2.00000
    143     -15.6109      2.00000
    144     -15.5542      2.00000
    145     -15.5068      2.00000
    146     -15.4917      2.00000
    147     -15.4882      2.00000
    148     -15.4484      2.00000
    149     -15.4327      2.00000
    150     -15.4268      2.00000
    151     -15.3863      2.00000
    152     -15.3614      2.00000
    153     -15.3586      2.00000
    154     -15.3441      2.00000
    155     -15.3346      2.00000
    156     -15.3142      2.00000
    157     -15.2844      2.00000
    158     -15.2775      2.00000
    159     -15.2624      2.00000
    160     -15.2290      2.00000
    161     -15.2146      2.00000
    162     -15.2123      2.00000
    163     -15.1938      2.00000
    164     -15.1874      2.00000
    165     -15.1841      2.00000
    166     -15.1612      2.00000
    167     -15.1533      2.00000
    168     -15.1435      2.00000
    169     -15.1228      2.00000
    170     -15.1163      2.00000
    171     -15.1069      2.00000
    172     -15.0848      2.00000
    173     -15.0666      2.00000
    174     -15.0633      2.00000
    175     -15.0572      2.00000
    176     -15.0557      2.00000
    177     -15.0167      2.00000
    178     -15.0151      2.00000
    179     -15.0071      2.00000
    180     -14.9769      2.00000
    181     -14.9667      2.00000
    182     -14.9536      2.00000
    183     -14.9436      2.00000
    184     -14.9219      2.00000
    185     -14.9034      2.00000
    186     -14.9022      2.00000
    187     -14.8801      2.00000
    188     -14.8612      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8032      2.00000
    192     -14.7819      2.00000
    193     -14.7726      2.00000
    194     -14.7455      2.00000
    195     -14.6425      2.00000
    196     -14.6318      2.00000
    197     -14.5259      2.00000
    198     -14.4751      2.00000
    199      -6.1969      2.00000
    200      -5.3658      2.00000
    201      -5.2762      2.00000
    202      -5.2110      2.00000
    203      -5.1309      2.00000
    204      -5.0459      2.00000
    205      -5.0198      2.00000
    206      -4.9976      2.00000
    207      -4.9458      2.00000
    208      -4.9199      2.00000
    209      -4.9100      2.00000
    210      -4.8183      2.00000
    211      -4.8025      2.00000
    212      -4.7802      2.00000
    213      -4.7088      2.00000
    214      -4.6877      2.00000
    215      -4.6690      2.00000
    216      -4.6177      2.00000
    217      -4.5489      2.00000
    218      -3.5583      2.00000
    219      -3.4034      2.00000
    220      -3.2914      2.00000
    221      -3.2578      2.00000
    222      -3.1880      2.00000
    223      -3.1513      2.00000
    224      -3.1347      2.00000
    225      -3.1118      2.00000
    226      -3.0727      2.00000
    227      -3.0371      2.00000
    228      -3.0105      2.00000
    229      -2.9776      2.00000
    230      -2.9681      2.00000
    231      -2.9651      2.00000
    232      -2.9556      2.00000
    233      -2.9175      2.00000
    234      -2.8855      2.00000
    235      -2.8781      2.00000
    236      -2.8318      2.00000
    237      -2.8072      2.00000
    238      -2.7941      2.00000
    239      -2.7684      2.00000
    240      -2.7580      2.00000
    241      -2.7411      2.00000
    242      -2.7227      2.00000
    243      -2.7151      2.00000
    244      -2.7054      2.00000
    245      -2.6885      2.00000
    246      -2.6833      2.00000
    247      -2.6613      2.00000
    248      -2.6401      2.00000
    249      -2.6282      2.00000
    250      -2.5988      2.00000
    251      -2.5827      2.00000
    252      -2.5517      2.00000
    253      -2.5377      2.00000
    254      -2.5306      2.00000
    255      -2.5069      2.00000
    256      -2.4966      2.00000
    257      -2.4857      2.00000
    258      -2.4521      2.00000
    259      -2.4193      2.00000
    260      -2.4021      2.00000
    261      -2.3879      2.00000
    262      -2.3696      2.00000
    263      -2.3665      2.00000
    264      -2.3336      2.00000
    265      -2.2950      2.00000
    266      -2.2838      2.00000
    267      -2.2782      2.00000
    268      -2.2359      2.00000
    269      -2.2261      2.00000
    270      -2.2168      2.00000
    271      -2.1742      2.00000
    272      -2.1461      2.00000
    273      -2.1235      2.00000
    274      -2.1014      2.00000
    275      -2.0665      2.00000
    276      -1.9476      2.00000
    277      -1.6341      2.00000
    278      -1.2413      2.00000
    279      -1.1896      2.00000
    280      -1.1070      2.00000
    281      -1.0831      2.00000
    282      -1.0218      2.00000
    283      -0.9638      2.00000
    284      -0.9456      2.00000
    285      -0.9240      2.00000
    286      -0.8665      2.00000
    287      -0.8473      2.00000
    288      -0.8158      2.00000
    289      -0.8099      2.00000
    290      -0.7870      2.00000
    291      -0.7652      2.00000
    292      -0.7356      2.00000
    293      -0.7220      2.00000
    294      -0.7089      2.00000
    295      -0.6931      2.00000
    296      -0.6815      2.00000
    297      -0.6448      2.00000
    298      -0.6203      2.00000
    299      -0.6183      2.00000
    300      -0.6044      2.00000
    301      -0.5764      2.00000
    302      -0.5665      2.00000
    303      -0.5556      2.00000
    304      -0.5293      2.00000
    305      -0.5251      2.00000
    306      -0.4883      2.00000
    307      -0.4697      2.00000
    308      -0.4649      2.00000
    309      -0.4573      2.00000
    310      -0.4301      2.00000
    311      -0.4103      2.00000
    312      -0.4022      2.00000
    313      -0.3675      2.00000
    314      -0.3633      2.00000
    315      -0.3505      2.00000
    316      -0.3335      2.00000
    317      -0.3225      2.00000
    318      -0.3144      2.00000
    319      -0.2975      2.00000
    320      -0.2786      2.00000
    321      -0.2755      2.00000
    322      -0.2440      2.00000
    323      -0.2409      2.00000
    324      -0.2381      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1555      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1314      2.00000
    332      -0.1166      2.00000
    333      -0.0730      2.00000
    334      -0.0594      2.00000
    335      -0.0357      2.00000
    336      -0.0209      2.00000
    337      -0.0040      2.00000
    338       0.0007      2.00000
    339       0.0270      2.00000
    340       0.0416      2.00000
    341       0.0613      2.00000
    342       0.0757      2.00000
    343       0.0880      2.00000
    344       0.1275      2.00000
    345       0.1576      2.00000
    346       0.1752      2.00000
    347       0.1777      2.00000
    348       0.2062      2.00000
    349       0.2231      2.00000
    350       0.2382      2.00000
    351       0.2541      2.00000
    352       0.2725      2.00000
    353       0.3021      2.00000
    354       0.3206      2.00000
    355       0.3305      2.00000
    356       0.3659      2.00000
    357       0.3918      2.00000
    358       0.4159      2.00000
    359       0.4392      2.00000
    360       0.4621      2.00000
    361       0.4832      2.00000
    362       0.5078      2.00000
    363       0.5321      2.00000
    364       0.5670      2.00000
    365       0.6240      2.00000
    366       0.6748      2.00000
    367       0.6853      2.00000
    368       0.7059      2.00000
    369       0.7085      2.00000
    370       0.7699      2.00000
    371       0.8247      2.00000
    372       0.8757      2.00000
    373       0.9250      2.00000
    374       0.9634      2.00000
    375       0.9908      2.00000
    376       1.0116      2.00000
    377       1.0423      2.00000
    378       1.0582      2.00000
    379       1.0786      2.00000
    380       1.0863      2.00000
    381       1.1159      2.00000
    382       1.1199      2.00000
    383       1.1370      2.00000
    384       1.1628      2.00000
    385       1.1866      2.00000
    386       1.1973      2.00000
    387       1.2151      2.00000
    388       1.2345      2.00000
    389       1.2567      2.00000
    390       1.2625      2.00000
    391       1.2739      2.00000
    392       1.2849      2.00000
    393       1.2915      2.00000
    394       1.3149      2.00000
    395       1.3274      2.00000
    396       1.3383      2.00000
    397       1.3573      2.00000
    398       1.3728      2.00000
    399       1.3971      2.00000
    400       1.4000      2.00000
    401       1.4083      2.00000
    402       1.4195      2.00000
    403       1.4310      2.00000
    404       1.4425      2.00000
    405       1.4626      2.00000
    406       1.4731      2.00000
    407       1.4775      2.00000
    408       1.4862      2.00000
    409       1.4955      2.00000
    410       1.5034      2.00000
    411       1.5443      2.00000
    412       1.5548      2.00000
    413       1.5726      2.00000
    414       1.5840      2.00000
    415       1.5982      2.00000
    416       1.6162      2.00000
    417       1.6271      2.00000
    418       1.6692      2.00000
    419       1.6777      2.00000
    420       1.7123      2.00000
    421       1.7273      2.00000
    422       1.7319      2.00000
    423       1.7438      2.00000
    424       1.7572      2.00000
    425       1.7729      2.00000
    426       1.7990      2.00000
    427       1.8283      2.00000
    428       1.8835      2.00000
    429       1.9162      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0289      2.00000
    433       7.6371      0.00000
    434       7.9541      0.00000
    435       8.0703      0.00000
    436       8.1181      0.00000
    437       8.1591      0.00000
    438       8.1949      0.00000
    439       8.3075      0.00000
    440       8.3934      0.00000
    441       8.4018      0.00000
    442       8.4379      0.00000
    443       8.4671      0.00000
    444       8.4892      0.00000
    445       8.5238      0.00000
    446       8.5718      0.00000
    447       8.6100      0.00000
    448       8.6157      0.00000
    449       8.6476      0.00000
    450       8.7064      0.00000
    451       8.7376      0.00000
    452       8.7722      0.00000
    453       8.7878      0.00000
    454       8.7997      0.00000
    455       8.8146      0.00000
    456       8.8309      0.00000
    457       8.8542      0.00000
    458       8.9017      0.00000
    459       8.9159      0.00000
    460       8.9179      0.00000
    461       8.9469      0.00000
    462       8.9541      0.00000
    463       8.9758      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0448      0.00000
    467       9.0701      0.00000
    468       9.0789      0.00000
    469       9.1033      0.00000
    470       9.1170      0.00000
    471       9.1251      0.00000
    472       9.1401      0.00000
    473       9.1609      0.00000
    474       9.1808      0.00000
    475       9.1943      0.00000
    476       9.2047      0.00000
    477       9.2403      0.00000
    478       9.2433      0.00000
    479       9.2561      0.00000
    480       9.2826      0.00000
    481       9.2858      0.00000
    482       9.2975      0.00000
    483       9.3152      0.00000
    484       9.3302      0.00000
    485       9.3393      0.00000
    486       9.3461      0.00000
    487       9.3597      0.00000
    488       9.3764      0.00000
    489       9.3840      0.00000
    490       9.4062      0.00000
    491       9.4267      0.00000
    492       9.4514      0.00000
    493       9.4593      0.00000
    494       9.4683      0.00000
    495       9.4844      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5271      0.00000
    499       9.5439      0.00000
    500       9.5507      0.00000
    501       9.5715      0.00000
    502       9.5808      0.00000
    503       9.5861      0.00000
    504       9.5959      0.00000
    505       9.6138      0.00000
    506       9.6228      0.00000
    507       9.6410      0.00000
    508       9.6530      0.00000
    509       9.6542      0.00000
    510       9.6728      0.00000
    511       9.6842      0.00000
    512       9.6932      0.00000
    513       9.7136      0.00000
    514       9.7334      0.00000
    515       9.7557      0.00000
    516       9.7745      0.00000
    517       9.7909      0.00000
    518       9.7950      0.00000
    519       9.8020      0.00000
    520       9.8376      0.00000
    521       9.8528      0.00000
    522       9.8560      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2194      2.00000
      3     -36.1961      2.00000
      4     -36.1619      2.00000
      5     -36.1467      2.00000
      6     -36.0859      2.00000
      7     -36.0612      2.00000
      8     -36.0273      2.00000
      9     -35.9756      2.00000
     10     -35.9557      2.00000
     11     -35.9190      2.00000
     12     -35.8776      2.00000
     13     -35.8535      2.00000
     14     -35.8436      2.00000
     15     -35.8218      2.00000
     16     -35.8135      2.00000
     17     -35.7597      2.00000
     18     -35.7368      2.00000
     19     -35.6857      2.00000
     20     -35.6604      2.00000
     21     -35.6492      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5011      2.00000
     27     -35.4924      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4431      2.00000
     31     -18.6410      2.00000
     32     -18.5455      2.00000
     33     -18.5269      2.00000
     34     -18.4407      2.00000
     35     -18.3484      2.00000
     36     -18.3206      2.00000
     37     -18.2692      2.00000
     38     -18.2400      2.00000
     39     -18.2017      2.00000
     40     -18.1692      2.00000
     41     -18.1176      2.00000
     42     -18.0844      2.00000
     43     -18.0822      2.00000
     44     -18.0604      2.00000
     45     -18.0295      2.00000
     46     -18.0010      2.00000
     47     -17.9808      2.00000
     48     -17.9271      2.00000
     49     -17.8630      2.00000
     50     -17.6226      2.00000
     51     -17.5414      2.00000
     52     -17.5056      2.00000
     53     -17.4934      2.00000
     54     -17.4834      2.00000
     55     -17.4512      2.00000
     56     -17.3912      2.00000
     57     -17.3712      2.00000
     58     -17.3448      2.00000
     59     -17.3326      2.00000
     60     -17.3220      2.00000
     61     -17.3030      2.00000
     62     -17.2927      2.00000
     63     -17.2788      2.00000
     64     -17.2690      2.00000
     65     -17.2444      2.00000
     66     -17.2349      2.00000
     67     -17.2125      2.00000
     68     -17.2077      2.00000
     69     -17.1935      2.00000
     70     -17.1714      2.00000
     71     -17.1638      2.00000
     72     -17.1434      2.00000
     73     -17.1339      2.00000
     74     -17.1256      2.00000
     75     -17.1118      2.00000
     76     -17.1109      2.00000
     77     -17.0971      2.00000
     78     -17.0768      2.00000
     79     -17.0736      2.00000
     80     -17.0603      2.00000
     81     -17.0524      2.00000
     82     -17.0391      2.00000
     83     -17.0362      2.00000
     84     -17.0183      2.00000
     85     -17.0099      2.00000
     86     -16.9922      2.00000
     87     -16.9851      2.00000
     88     -16.9770      2.00000
     89     -16.9683      2.00000
     90     -16.9622      2.00000
     91     -16.9587      2.00000
     92     -16.9447      2.00000
     93     -16.9401      2.00000
     94     -16.9234      2.00000
     95     -16.9087      2.00000
     96     -16.8998      2.00000
     97     -16.8877      2.00000
     98     -16.8835      2.00000
     99     -16.8717      2.00000
    100     -16.8622      2.00000
    101     -16.8503      2.00000
    102     -16.8436      2.00000
    103     -16.8320      2.00000
    104     -16.8258      2.00000
    105     -16.8203      2.00000
    106     -16.8142      2.00000
    107     -16.7875      2.00000
    108     -16.7742      2.00000
    109     -16.7651      2.00000
    110     -16.7569      2.00000
    111     -16.7456      2.00000
    112     -16.7431      2.00000
    113     -16.7298      2.00000
    114     -16.7218      2.00000
    115     -16.7164      2.00000
    116     -16.7138      2.00000
    117     -16.7083      2.00000
    118     -16.6889      2.00000
    119     -16.6700      2.00000
    120     -16.6414      2.00000
    121     -16.6395      2.00000
    122     -16.6309      2.00000
    123     -16.6173      2.00000
    124     -16.6078      2.00000
    125     -16.5990      2.00000
    126     -16.5876      2.00000
    127     -16.5860      2.00000
    128     -16.5751      2.00000
    129     -16.5531      2.00000
    130     -16.5489      2.00000
    131     -16.5401      2.00000
    132     -16.5171      2.00000
    133     -16.4872      2.00000
    134     -16.4689      2.00000
    135     -16.4486      2.00000
    136     -16.4127      2.00000
    137     -16.3991      2.00000
    138     -16.3809      2.00000
    139     -16.3575      2.00000
    140     -15.7558      2.00000
    141     -15.6773      2.00000
    142     -15.6423      2.00000
    143     -15.6024      2.00000
    144     -15.5567      2.00000
    145     -15.5093      2.00000
    146     -15.4935      2.00000
    147     -15.4845      2.00000
    148     -15.4560      2.00000
    149     -15.4384      2.00000
    150     -15.4044      2.00000
    151     -15.3784      2.00000
    152     -15.3602      2.00000
    153     -15.3470      2.00000
    154     -15.3428      2.00000
    155     -15.3363      2.00000
    156     -15.3158      2.00000
    157     -15.2887      2.00000
    158     -15.2702      2.00000
    159     -15.2600      2.00000
    160     -15.2423      2.00000
    161     -15.2265      2.00000
    162     -15.2132      2.00000
    163     -15.1930      2.00000
    164     -15.1913      2.00000
    165     -15.1862      2.00000
    166     -15.1586      2.00000
    167     -15.1480      2.00000
    168     -15.1450      2.00000
    169     -15.1340      2.00000
    170     -15.1231      2.00000
    171     -15.0965      2.00000
    172     -15.0852      2.00000
    173     -15.0726      2.00000
    174     -15.0615      2.00000
    175     -15.0555      2.00000
    176     -15.0537      2.00000
    177     -15.0209      2.00000
    178     -15.0160      2.00000
    179     -15.0109      2.00000
    180     -14.9770      2.00000
    181     -14.9713      2.00000
    182     -14.9521      2.00000
    183     -14.9375      2.00000
    184     -14.9274      2.00000
    185     -14.9004      2.00000
    186     -14.8969      2.00000
    187     -14.8843      2.00000
    188     -14.8647      2.00000
    189     -14.8425      2.00000
    190     -14.8396      2.00000
    191     -14.8055      2.00000
    192     -14.7803      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6417      2.00000
    196     -14.6314      2.00000
    197     -14.5256      2.00000
    198     -14.4751      2.00000
    199      -6.1902      2.00000
    200      -5.3944      2.00000
    201      -5.2713      2.00000
    202      -5.1771      2.00000
    203      -5.1442      2.00000
    204      -5.0434      2.00000
    205      -5.0152      2.00000
    206      -5.0050      2.00000
    207      -4.9493      2.00000
    208      -4.9203      2.00000
    209      -4.9067      2.00000
    210      -4.8214      2.00000
    211      -4.7952      2.00000
    212      -4.7905      2.00000
    213      -4.7082      2.00000
    214      -4.6907      2.00000
    215      -4.6644      2.00000
    216      -4.6154      2.00000
    217      -4.5483      2.00000
    218      -3.5257      2.00000
    219      -3.3807      2.00000
    220      -3.2994      2.00000
    221      -3.2586      2.00000
    222      -3.1806      2.00000
    223      -3.1502      2.00000
    224      -3.1132      2.00000
    225      -3.0919      2.00000
    226      -3.0666      2.00000
    227      -3.0371      2.00000
    228      -3.0143      2.00000
    229      -2.9997      2.00000
    230      -2.9820      2.00000
    231      -2.9782      2.00000
    232      -2.9498      2.00000
    233      -2.9268      2.00000
    234      -2.8770      2.00000
    235      -2.8603      2.00000
    236      -2.8169      2.00000
    237      -2.8073      2.00000
    238      -2.7728      2.00000
    239      -2.7603      2.00000
    240      -2.7549      2.00000
    241      -2.7412      2.00000
    242      -2.7309      2.00000
    243      -2.7224      2.00000
    244      -2.6946      2.00000
    245      -2.6849      2.00000
    246      -2.6784      2.00000
    247      -2.6509      2.00000
    248      -2.6404      2.00000
    249      -2.6233      2.00000
    250      -2.5934      2.00000
    251      -2.5894      2.00000
    252      -2.5812      2.00000
    253      -2.5504      2.00000
    254      -2.5304      2.00000
    255      -2.5272      2.00000
    256      -2.5124      2.00000
    257      -2.4879      2.00000
    258      -2.4497      2.00000
    259      -2.4295      2.00000
    260      -2.4238      2.00000
    261      -2.4054      2.00000
    262      -2.3842      2.00000
    263      -2.3646      2.00000
    264      -2.3376      2.00000
    265      -2.3266      2.00000
    266      -2.2864      2.00000
    267      -2.2743      2.00000
    268      -2.2449      2.00000
    269      -2.2211      2.00000
    270      -2.2171      2.00000
    271      -2.1789      2.00000
    272      -2.1462      2.00000
    273      -2.1269      2.00000
    274      -2.0971      2.00000
    275      -2.0622      2.00000
    276      -1.9491      2.00000
    277      -1.6338      2.00000
    278      -1.3568      2.00000
    279      -1.2038      2.00000
    280      -1.0935      2.00000
    281      -1.0453      2.00000
    282      -1.0123      2.00000
    283      -0.9833      2.00000
    284      -0.9372      2.00000
    285      -0.9141      2.00000
    286      -0.8556      2.00000
    287      -0.8298      2.00000
    288      -0.8194      2.00000
    289      -0.7928      2.00000
    290      -0.7734      2.00000
    291      -0.7538      2.00000
    292      -0.7381      2.00000
    293      -0.7262      2.00000
    294      -0.7020      2.00000
    295      -0.6835      2.00000
    296      -0.6710      2.00000
    297      -0.6468      2.00000
    298      -0.6414      2.00000
    299      -0.6209      2.00000
    300      -0.6026      2.00000
    301      -0.6000      2.00000
    302      -0.5812      2.00000
    303      -0.5546      2.00000
    304      -0.5356      2.00000
    305      -0.5071      2.00000
    306      -0.4942      2.00000
    307      -0.4707      2.00000
    308      -0.4576      2.00000
    309      -0.4449      2.00000
    310      -0.4396      2.00000
    311      -0.4037      2.00000
    312      -0.3903      2.00000
    313      -0.3648      2.00000
    314      -0.3505      2.00000
    315      -0.3463      2.00000
    316      -0.3297      2.00000
    317      -0.3185      2.00000
    318      -0.3131      2.00000
    319      -0.2994      2.00000
    320      -0.2844      2.00000
    321      -0.2640      2.00000
    322      -0.2470      2.00000
    323      -0.2339      2.00000
    324      -0.2224      2.00000
    325      -0.2184      2.00000
    326      -0.1948      2.00000
    327      -0.1781      2.00000
    328      -0.1617      2.00000
    329      -0.1391      2.00000
    330      -0.1341      2.00000
    331      -0.1204      2.00000
    332      -0.1020      2.00000
    333      -0.0873      2.00000
    334      -0.0691      2.00000
    335      -0.0395      2.00000
    336      -0.0209      2.00000
    337      -0.0119      2.00000
    338       0.0024      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0614      2.00000
    342       0.0911      2.00000
    343       0.0983      2.00000
    344       0.1219      2.00000
    345       0.1472      2.00000
    346       0.1806      2.00000
    347       0.1906      2.00000
    348       0.2019      2.00000
    349       0.2159      2.00000
    350       0.2387      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2983      2.00000
    354       0.3242      2.00000
    355       0.3303      2.00000
    356       0.3711      2.00000
    357       0.3905      2.00000
    358       0.4186      2.00000
    359       0.4361      2.00000
    360       0.4656      2.00000
    361       0.4831      2.00000
    362       0.5101      2.00000
    363       0.5316      2.00000
    364       0.5650      2.00000
    365       0.6227      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7035      2.00000
    369       0.7167      2.00000
    370       0.7943      2.00000
    371       0.8494      2.00000
    372       0.8878      2.00000
    373       0.9207      2.00000
    374       0.9333      2.00000
    375       0.9693      2.00000
    376       1.0033      2.00000
    377       1.0514      2.00000
    378       1.0743      2.00000
    379       1.0891      2.00000
    380       1.0936      2.00000
    381       1.0961      2.00000
    382       1.1128      2.00000
    383       1.1205      2.00000
    384       1.1457      2.00000
    385       1.1892      2.00000
    386       1.1945      2.00000
    387       1.2174      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2673      2.00000
    391       1.2738      2.00000
    392       1.2879      2.00000
    393       1.3063      2.00000
    394       1.3217      2.00000
    395       1.3267      2.00000
    396       1.3290      2.00000
    397       1.3447      2.00000
    398       1.3627      2.00000
    399       1.3862      2.00000
    400       1.3970      2.00000
    401       1.4059      2.00000
    402       1.4095      2.00000
    403       1.4354      2.00000
    404       1.4424      2.00000
    405       1.4669      2.00000
    406       1.4745      2.00000
    407       1.4825      2.00000
    408       1.4867      2.00000
    409       1.5074      2.00000
    410       1.5150      2.00000
    411       1.5567      2.00000
    412       1.5640      2.00000
    413       1.5746      2.00000
    414       1.5860      2.00000
    415       1.5959      2.00000
    416       1.6185      2.00000
    417       1.6284      2.00000
    418       1.6467      2.00000
    419       1.6787      2.00000
    420       1.7083      2.00000
    421       1.7165      2.00000
    422       1.7301      2.00000
    423       1.7478      2.00000
    424       1.7623      2.00000
    425       1.7726      2.00000
    426       1.7974      2.00000
    427       1.8237      2.00000
    428       1.8878      2.00000
    429       1.9195      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0260      2.00000
    433       7.5773      0.00000
    434       7.9533      0.00000
    435       8.0346      0.00000
    436       8.1135      0.00000
    437       8.1485      0.00000
    438       8.1737      0.00000
    439       8.3371      0.00000
    440       8.3588      0.00000
    441       8.4077      0.00000
    442       8.4265      0.00000
    443       8.4933      0.00000
    444       8.5110      0.00000
    445       8.5327      0.00000
    446       8.5776      0.00000
    447       8.6365      0.00000
    448       8.6484      0.00000
    449       8.6633      0.00000
    450       8.6734      0.00000
    451       8.7390      0.00000
    452       8.7508      0.00000
    453       8.7649      0.00000
    454       8.8003      0.00000
    455       8.8237      0.00000
    456       8.8276      0.00000
    457       8.8498      0.00000
    458       8.8730      0.00000
    459       8.9167      0.00000
    460       8.9254      0.00000
    461       8.9521      0.00000
    462       8.9765      0.00000
    463       8.9855      0.00000
    464       9.0052      0.00000
    465       9.0239      0.00000
    466       9.0449      0.00000
    467       9.0621      0.00000
    468       9.0955      0.00000
    469       9.0979      0.00000
    470       9.1230      0.00000
    471       9.1419      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1855      0.00000
    475       9.1960      0.00000
    476       9.2186      0.00000
    477       9.2303      0.00000
    478       9.2429      0.00000
    479       9.2652      0.00000
    480       9.2809      0.00000
    481       9.2897      0.00000
    482       9.2963      0.00000
    483       9.3061      0.00000
    484       9.3215      0.00000
    485       9.3316      0.00000
    486       9.3559      0.00000
    487       9.3707      0.00000
    488       9.3766      0.00000
    489       9.4019      0.00000
    490       9.4247      0.00000
    491       9.4268      0.00000
    492       9.4347      0.00000
    493       9.4500      0.00000
    494       9.4668      0.00000
    495       9.4842      0.00000
    496       9.5018      0.00000
    497       9.5239      0.00000
    498       9.5342      0.00000
    499       9.5489      0.00000
    500       9.5636      0.00000
    501       9.5665      0.00000
    502       9.5732      0.00000
    503       9.5877      0.00000
    504       9.6088      0.00000
    505       9.6140      0.00000
    506       9.6345      0.00000
    507       9.6578      0.00000
    508       9.6649      0.00000
    509       9.6726      0.00000
    510       9.6813      0.00000
    511       9.7006      0.00000
    512       9.7209      0.00000
    513       9.7307      0.00000
    514       9.7427      0.00000
    515       9.7455      0.00000
    516       9.7631      0.00000
    517       9.7755      0.00000
    518       9.8017      0.00000
    519       9.8161      0.00000
    520       9.8363      0.00000
    521       9.8496      0.00000
    522       9.8505      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.27725-16737.63757-15832.55089    29.94269    22.75889     6.50158
  Hartree  5547.91060  5651.03751  6121.55181    10.71026    18.79468     6.78222
  E(xc)   -4053.92701 -4053.10543 -4048.89739     0.22276     0.13401     0.03149
  Local   -1860.51923 -2161.09581 -3502.93451   -29.53306   -44.07324   -14.17751
  n-local -2182.68858 -2181.16528 -2199.56901     1.04218     0.18165     0.31219
  augment  1164.26926  1162.44240  1166.38837    -0.88921     0.21577     0.02660
  Kinetic 15136.76924 15103.97663 15082.23221   -15.98410     2.01865     0.21996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.55948   -51.64405   -49.87593    -4.48849     0.03041    -0.30348
  in kB     -47.48501   -50.50133   -48.77233    -4.38917     0.02974    -0.29676
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.418E+01 0.100E+03   -.112E+03 0.528E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.164E-03 0.213E-03 0.708E-04
   0.102E+03 0.293E+01 0.106E+03   -.121E+03 0.429E+01 -.133E+03   0.196E+02 -.723E+01 0.268E+02   -.520E-03 0.420E-04 -.135E-03
   0.105E+03 0.723E+01 0.901E+02   -.122E+03 0.246E+01 -.116E+03   0.170E+02 -.969E+01 0.264E+02   -.259E-03 -.827E-04 0.325E-03
   -.909E+02 0.148E+01 -.961E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.448E-03 0.322E-03 0.142E-03
   -.108E+03 -.705E+01 -.111E+03   0.126E+03 -.163E+01 0.139E+03   -.176E+02 0.869E+01 -.282E+02   0.939E-04 0.230E-03 -.439E-03
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.917E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.761E-04 0.212E-04 0.177E-03
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.674E+00 0.199E+02 0.267E+02   0.264E-03 0.161E-03 0.268E-03
   -.650E+02 0.859E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.336E+01 0.210E+02 0.267E+02   0.921E-03 0.161E-04 0.483E-03
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.219E-01 0.207E+02 0.248E+02   0.149E-03 -.327E-03 0.394E-03
   0.458E+02 -.772E+02 -.891E+02   -.442E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   0.213E-03 0.162E-03 0.112E-03
   0.703E+02 -.910E+02 -.110E+03   -.732E+02 0.112E+03 0.137E+03   0.290E+01 -.207E+02 -.273E+02   -.338E-03 -.675E-04 -.366E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.817E+00 -.198E+02 -.273E+02   0.305E-04 0.224E-03 0.524E-04
   -.424E+02 -.833E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.795E-04 0.323E-03 0.367E-04
   -.440E+02 -.900E+02 0.102E+03   0.614E+02 0.102E+03 -.129E+03   -.175E+02 -.117E+02 0.268E+02   0.180E-03 -.550E-03 -.350E-03
   -.507E+02 -.923E+02 0.972E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   -.217E-03 0.577E-03 0.250E-03
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.828E+01 -.268E+02   0.191E-03 0.758E-03 0.422E-05
   0.567E+02 0.857E+02 -.118E+03   -.727E+02 -.984E+02 0.143E+03   0.160E+02 0.128E+02 -.249E+02   0.275E-03 -.966E-03 -.980E-03
   0.420E+02 0.774E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.962E+01 -.274E+02   0.123E-03 -.852E-04 -.975E-04
   -.928E+02 -.365E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.934E+01 0.272E+02   0.112E-03 0.500E-03 0.357E-03
   -.890E+02 0.639E+01 0.968E+02   0.106E+03 -.164E+02 -.125E+03   -.175E+02 0.997E+01 0.281E+02   -.210E-02 -.112E-02 -.326E-03
   -.917E+02 -.164E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   0.143E-03 0.200E-03 0.172E-03
   0.874E+02 -.113E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.143E-03 0.241E-03 0.201E-03
   0.851E+02 -.389E+01 -.926E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   -.293E-03 -.116E-03 0.260E-04
   0.878E+02 0.627E+00 -.991E+02   -.105E+03 0.996E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   -.297E-04 0.296E-03 0.288E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.529E+00 -.200E+02 0.273E+02   0.475E-03 0.167E-03 -.175E-03
   0.517E+02 -.734E+02 0.928E+02   -.518E+02 0.927E+02 -.121E+03   0.205E-01 -.193E+02 0.284E+02   0.149E-02 -.822E-03 -.305E-03
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.157E+00 -.195E+02 0.267E+02   0.283E-05 -.344E-04 0.278E-04
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   0.406E-04 0.316E-03 0.186E-03
   -.508E+02 0.760E+02 -.841E+02   0.487E+02 -.949E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   0.449E-03 -.271E-03 0.216E-03
   -.454E+02 0.701E+02 -.993E+02   0.448E+02 -.894E+02 0.128E+03   0.659E+00 0.193E+02 -.284E+02   -.527E-03 0.148E-03 0.490E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.139E-03 0.270E-03 0.199E-03
   0.511E+02 0.573E+02 0.914E+02   -.685E+02 -.619E+02 -.120E+03   0.174E+02 0.454E+01 0.288E+02   0.220E-03 0.444E-03 -.765E-03
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.267E+02   0.772E-04 0.175E-03 -.800E-05
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.863E+01 -.271E+02   0.263E-03 0.294E-03 0.256E-03
   -.466E+02 -.611E+02 -.107E+03   0.632E+02 0.686E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.436E-04 0.769E-03 -.112E-03
   -.404E+02 -.734E+02 -.984E+02   0.580E+02 0.812E+02 0.127E+03   -.176E+02 -.782E+01 -.283E+02   0.154E-04 -.459E-03 0.592E-04
   -.654E+02 -.238E+02 0.613E+00   0.912E+02 0.429E+02 -.530E+00   -.258E+02 -.191E+02 -.824E-01   0.256E-03 0.243E-03 0.150E-03
   -.672E+02 -.232E+02 0.262E+01   0.928E+02 0.434E+02 -.221E+01   -.256E+02 -.203E+02 -.413E+00   0.105E-03 0.235E-03 0.339E-03
   -.741E+02 -.195E+02 0.993E+01   0.100E+03 0.377E+02 -.105E+02   -.262E+02 -.182E+02 0.554E+00   0.123E-03 -.190E-03 0.173E-03
   0.668E+02 0.234E+02 0.256E+01   -.927E+02 -.420E+02 -.261E+01   0.260E+02 0.187E+02 0.571E-01   0.375E-03 0.194E-03 -.935E-04
   0.781E+02 0.173E+02 -.257E+01   -.102E+03 -.386E+02 0.224E+01   0.240E+02 0.214E+02 0.333E+00   -.127E-03 -.181E-03 -.275E-03
   0.615E+02 0.239E+02 -.589E+00   -.872E+02 -.431E+02 0.967E+00   0.257E+02 0.192E+02 -.378E+00   0.169E-04 0.968E-04 0.106E-03
   0.521E+02 -.410E+02 -.126E+01   -.816E+02 0.537E+02 0.140E+01   0.295E+02 -.127E+02 -.135E+00   0.102E-03 0.305E-03 0.210E-03
   0.534E+02 -.390E+02 0.252E+01   -.832E+02 0.516E+02 -.282E+01   0.298E+02 -.126E+02 0.306E+00   0.356E-03 0.355E-04 -.438E-03
   0.515E+02 -.415E+02 -.556E-01   -.806E+02 0.551E+02 0.913E+00   0.291E+02 -.137E+02 -.857E+00   -.236E-04 0.372E-03 0.294E-03
   -.512E+02 0.447E+02 0.131E+01   0.803E+02 -.575E+02 -.185E+01   -.291E+02 0.128E+02 0.542E+00   0.127E-03 0.320E-03 0.123E-03
   -.559E+02 0.227E+02 -.792E+01   0.863E+02 -.344E+02 0.786E+01   -.303E+02 0.117E+02 0.578E-01   0.267E-03 0.134E-03 -.271E-03
   -.517E+02 0.438E+02 0.145E+01   0.812E+02 -.564E+02 -.135E+01   -.295E+02 0.127E+02 -.981E-01   0.587E-04 0.132E-03 -.813E-04
   0.107E+02 0.666E+02 0.550E-01   -.696E+01 -.985E+02 0.454E-01   -.378E+01 0.319E+02 -.100E+00   0.190E-03 0.354E-03 0.916E-04
   -.557E+01 0.662E+02 -.524E+01   0.109E+02 -.985E+02 0.620E+01   -.536E+01 0.323E+02 -.960E+00   0.120E-05 0.317E-03 -.197E-03
   0.178E+02 0.700E+02 -.414E+01   -.146E+02 -.102E+03 0.515E+01   -.319E+01 0.317E+02 -.101E+01   -.267E-03 -.264E-04 0.222E-03
   -.934E+01 -.682E+02 -.165E+01   0.570E+01 0.100E+03 0.173E+01   0.364E+01 -.319E+02 -.880E-01   0.358E-03 0.578E-03 0.277E-03
   0.128E+02 -.573E+02 -.328E+01   -.197E+02 0.886E+02 0.291E+01   0.683E+01 -.313E+02 0.364E+00   -.260E-03 -.125E-04 -.225E-03
   -.952E+01 -.669E+02 0.331E+01   0.566E+01 0.988E+02 -.335E+01   0.386E+01 -.319E+02 0.348E-01   0.392E-05 0.183E-03 0.102E-03
   -.858E+02 0.131E+02 0.216E+01   0.114E+03 0.172E+01 -.283E+01   -.285E+02 -.148E+02 0.667E+00   0.302E-03 0.294E-03 0.966E-04
   -.786E+02 0.709E+01 0.191E+02   0.106E+03 0.859E+01 -.223E+02   -.276E+02 -.157E+02 0.320E+01   -.325E-03 0.321E-03 -.599E-04
   -.874E+02 0.126E+02 -.373E+01   0.116E+03 0.217E+01 0.382E+01   -.289E+02 -.148E+02 -.922E-01   -.146E-03 -.117E-03 -.172E-03
   0.840E+02 -.136E+02 0.276E+01   -.113E+03 -.126E+01 -.348E+01   0.285E+02 0.149E+02 0.723E+00   0.448E-03 0.505E-03 0.373E-03
   0.702E+02 0.697E+01 0.715E+00   -.969E+02 -.235E+02 -.979E+00   0.267E+02 0.166E+02 0.269E+00   -.974E-03 -.861E-04 0.143E-02
   0.854E+02 -.127E+02 0.680E+01   -.114E+03 -.215E+01 -.760E+01   0.283E+02 0.149E+02 0.799E+00   0.771E-04 0.115E-03 0.261E-04
   0.320E+02 -.810E+02 0.428E+01   -.590E+02 0.983E+02 -.519E+01   0.270E+02 -.172E+02 0.913E+00   0.208E-03 0.171E-03 0.413E-04
   0.415E+02 -.740E+02 0.893E+01   -.692E+02 0.905E+02 -.114E+02   0.277E+02 -.165E+02 0.246E+01   0.470E-03 -.253E-03 0.107E-03
   0.322E+02 -.847E+02 0.520E+01   -.594E+02 0.102E+03 -.605E+01   0.273E+02 -.177E+02 0.852E+00   0.141E-03 0.100E-03 -.378E-03
   -.351E+02 0.833E+02 0.205E+01   0.623E+02 -.101E+03 -.256E+01   -.272E+02 0.176E+02 0.510E+00   0.425E-03 0.297E-04 0.112E-03
   -.565E+02 0.573E+02 -.193E+02   0.847E+02 -.712E+02 0.211E+02   -.282E+02 0.138E+02 -.182E+01   0.220E-03 -.232E-03 0.115E-02
   -.316E+02 0.806E+02 0.256E+01   0.586E+02 -.979E+02 -.268E+01   -.270E+02 0.173E+02 0.128E+00   0.301E-04 0.111E-03 0.151E-03
   0.557E+02 0.674E+02 0.229E+01   -.571E+02 -.995E+02 -.312E+01   0.142E+01 0.321E+02 0.825E+00   0.226E-04 0.308E-03 0.969E-04
   0.574E+02 0.684E+02 0.102E+02   -.593E+02 -.100E+03 -.115E+02   0.192E+01 0.320E+02 0.128E+01   -.457E-04 0.158E-04 0.734E-04
   0.629E+02 0.685E+02 0.988E+01   -.651E+02 -.101E+03 -.114E+02   0.220E+01 0.321E+02 0.150E+01   -.252E-03 0.353E-03 -.584E-03
   -.547E+02 -.671E+02 0.464E+01   0.562E+02 0.991E+02 -.582E+01   -.147E+01 -.320E+02 0.118E+01   0.139E-03 0.481E-03 -.126E-03
   -.451E+02 -.626E+02 -.315E+02   0.459E+02 0.942E+02 0.379E+02   -.788E+00 -.316E+02 -.644E+01   -.360E-03 -.662E-03 0.573E-03
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.993E+02 -.922E+00   -.136E+01 -.320E+02 -.101E+00   -.136E-04 0.919E-04 0.105E-03
   -.136E+00 0.180E+00 0.302E+02   0.104E+00 -.565E-01 -.631E+02   0.330E-01 -.123E+00 0.329E+02   0.952E-04 0.154E-03 0.510E-03
   -.207E+02 -.440E+02 0.320E+02   0.321E+02 0.701E+02 -.473E+02   -.114E+02 -.261E+02 0.154E+02   -.105E-02 -.248E-02 0.103E-02
   -.115E+00 0.170E+01 0.493E+02   -.360E+00 -.219E+01 -.817E+02   0.474E+00 0.495E+00 0.324E+02   -.830E-04 -.331E-04 0.879E-03
   0.386E-01 -.238E+01 0.226E+02   0.326E+00 0.341E+01 -.556E+02   -.364E+00 -.103E+01 0.330E+02   0.199E-03 0.181E-03 -.558E-03
   0.307E+02 0.686E+02 -.517E+02   -.424E+02 -.973E+02 0.665E+02   0.117E+02 0.287E+02 -.148E+02   -.183E-02 -.296E-02 -.294E-02
   0.928E-02 0.280E+00 0.300E+02   -.268E+00 -.553E+00 -.628E+02   0.259E+00 0.273E+00 0.328E+02   0.273E-04 0.323E-04 -.105E-03
   0.106E+03 0.452E+02 0.253E+01   -.104E+03 -.460E+02 -.255E+01   -.194E+01 0.818E+00 0.167E-01   -.532E-04 0.197E-03 0.138E-03
   0.114E+03 0.615E+02 0.139E+02   -.111E+03 -.608E+02 -.141E+02   -.270E+01 -.690E+00 0.230E+00   0.105E-03 0.818E-03 -.901E-05
   0.115E+03 0.347E+02 0.426E+02   -.113E+03 -.360E+02 -.410E+02   -.191E+01 0.132E+01 -.159E+01   -.388E-04 -.105E-03 0.211E-03
   -.105E+03 -.444E+02 -.299E+01   0.104E+03 0.452E+02 0.262E+01   0.189E+01 -.842E+00 0.366E+00   -.850E-04 0.210E-03 0.283E-04
   -.124E+03 -.600E+02 -.818E+01   0.121E+03 0.592E+02 0.920E+01   0.308E+01 0.788E+00 -.101E+01   -.101E-03 0.172E-03 -.318E-03
   -.107E+03 -.484E+02 0.108E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.442E+00   0.187E-04 0.121E-04 0.486E-04
   -.965E+02 0.704E+02 0.290E+01   0.962E+02 -.683E+02 -.292E+01   0.330E+00 -.211E+01 0.166E-01   -.486E-04 0.195E-03 0.138E-03
   -.100E+03 0.612E+02 0.543E+01   0.995E+02 -.592E+02 -.616E+01   0.102E+01 -.198E+01 0.730E+00   -.400E-03 -.205E-03 0.614E-04
   -.102E+03 0.713E+02 0.266E+02   0.102E+03 -.692E+02 -.257E+02   0.148E-01 -.201E+01 -.955E+00   -.869E-04 -.178E-03 0.234E-03
   0.932E+02 -.756E+02 -.325E+01   -.929E+02 0.735E+02 0.283E+01   -.262E+00 0.215E+01 0.426E+00   -.686E-04 0.285E-03 0.127E-03
   0.110E+03 -.473E+02 -.174E+02   -.107E+03 0.452E+02 0.175E+02   -.220E+01 0.204E+01 -.117E+00   0.164E-04 -.445E-03 -.106E-03
   0.928E+02 -.689E+02 0.114E+02   -.925E+02 0.668E+02 -.110E+02   -.347E+00 0.207E+01 -.422E+00   -.105E-04 0.145E-03 -.899E-04
   -.103E+02 -.118E+03 0.372E+01   0.866E+01 0.116E+03 -.372E+01   0.160E+01 0.132E+01 0.219E-02   0.114E-03 0.180E-03 0.200E-03
   0.193E+02 -.116E+03 -.193E+01   -.197E+02 0.113E+03 0.112E+01   0.359E+00 0.215E+01 0.803E+00   0.692E-03 -.845E-04 -.344E-04
   -.143E+02 -.124E+03 0.289E+02   0.124E+02 0.122E+03 -.281E+02   0.184E+01 0.120E+01 -.747E+00   -.183E-04 -.600E-04 0.161E-03
   0.106E+02 0.118E+03 -.654E+01   -.894E+01 -.116E+03 0.607E+01   -.167E+01 -.137E+01 0.476E+00   0.996E-05 0.206E-03 0.246E-04
   -.543E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.953E+00 -.259E+01 -.485E+00   -.175E-03 -.305E-03 -.123E-03
   0.118E+02 0.115E+03 0.116E+02   -.102E+02 -.114E+03 -.112E+02   -.160E+01 -.138E+01 -.482E+00   0.385E-05 0.701E-04 -.145E-03
   -.756E+01 0.354E+01 -.555E+02   0.766E+01 -.355E+01 0.552E+02   -.104E+00 0.189E-01 0.303E+00   0.345E-03 -.257E-03 -.268E-05
   0.182E+01 0.201E+02 -.460E+02   -.154E+01 -.201E+02 0.464E+02   -.273E+00 -.808E-02 -.434E+00   -.558E-03 0.112E-03 0.175E-03
   0.121E+00 0.309E+01 -.492E+02   -.737E-01 -.303E+01 0.495E+02   -.465E-01 -.643E-01 -.287E+00   0.158E-03 0.156E-03 0.164E-03
   0.115E+02 0.670E+01 0.444E+02   -.114E+02 -.647E+01 -.449E+02   -.147E+00 -.232E+00 0.596E+00   -.296E-03 0.460E-03 -.155E-03
   0.928E+01 -.137E+02 0.523E+02   -.954E+01 0.136E+02 -.516E+02   0.263E+00 0.729E-01 -.717E+00   -.158E-03 0.195E-04 -.455E-03
   0.108E+01 -.508E+00 0.546E+02   -.104E+01 0.486E+00 -.546E+02   -.442E-01 0.231E-01 0.196E-01   0.457E-04 -.114E-04 0.168E-04
   0.353E+01 -.334E+00 -.622E+02   -.345E+01 0.302E+00 0.619E+02   -.867E-01 0.325E-01 0.324E+00   0.371E-03 -.532E-04 0.133E-03
   0.708E+01 -.189E+02 -.557E+02   -.754E+01 0.187E+02 0.554E+02   0.460E+00 0.196E+00 0.263E+00   -.100E-03 -.987E-04 0.236E-03
   0.204E+01 0.424E+01 -.310E+02   -.194E+01 -.411E+01 0.320E+02   -.108E+00 -.130E+00 -.107E+01   0.111E-03 0.108E-03 0.661E-04
   -.600E+01 0.216E+01 0.437E+02   0.593E+01 -.216E+01 -.443E+02   0.692E-01 -.484E-02 0.562E+00   0.975E-04 -.144E-04 0.192E-03
   -.133E+02 -.910E+01 0.254E+02   0.131E+02 0.853E+01 -.265E+02   0.228E+00 0.571E+00 0.113E+01   -.302E-03 0.456E-03 0.490E-03
   0.331E+01 0.343E+01 0.730E+02   -.319E+01 -.336E+01 -.723E+02   -.123E+00 -.708E-01 -.672E+00   0.273E-04 -.775E-04 0.975E-04
   0.103E+02 0.412E+02 0.998E+00   -.113E+02 -.404E+02 -.895E+00   0.997E+00 -.741E+00 -.103E+00   0.192E-03 0.260E-03 0.107E-03
   0.693E+01 0.352E+02 0.668E+01   -.812E+01 -.348E+02 -.655E+01   0.119E+01 -.402E+00 -.129E+00   -.329E-03 0.147E-03 -.814E-04
   0.112E+02 0.426E+02 -.164E+01   -.122E+02 -.417E+02 0.213E+01   0.103E+01 -.955E+00 -.490E+00   -.193E-03 -.202E-05 0.166E-03
   -.847E+01 -.417E+02 0.191E+01   0.952E+01 0.409E+02 -.199E+01   -.105E+01 0.834E+00 0.789E-01   0.334E-03 0.480E-03 0.310E-03
   -.140E+02 -.320E+02 -.242E+01   0.158E+02 0.309E+02 0.237E+01   -.174E+01 0.104E+01 0.466E-01   -.859E-03 -.232E-03 0.157E-03
   -.859E+01 -.416E+02 0.328E+01   0.966E+01 0.409E+02 -.298E+01   -.107E+01 0.765E+00 -.299E+00   0.272E-04 0.111E-03 0.136E-03
   -.412E+02 -.131E+02 0.164E+01   0.411E+02 0.118E+02 -.154E+01   0.151E+00 0.130E+01 -.981E-01   0.233E-03 0.262E-03 0.164E-03
   -.438E+02 -.642E+01 0.628E+01   0.438E+02 0.551E+01 -.644E+01   0.154E-01 0.904E+00 0.159E+00   0.559E-03 -.431E-04 0.362E-03
   -.461E+02 -.176E+02 0.518E+00   0.455E+02 0.161E+02 0.126E+00   0.556E+00 0.147E+01 -.642E+00   -.392E-04 -.759E-06 0.105E-03
   0.425E+02 0.143E+02 0.392E+01   -.421E+02 -.130E+02 -.410E+01   -.345E+00 -.127E+01 0.177E+00   0.433E-03 0.202E-03 -.354E-04
   0.464E+02 0.513E+00 -.717E+01   -.464E+02 0.149E+01 0.694E+01   0.172E-01 -.200E+01 0.233E+00   0.360E-03 -.354E-03 0.660E-04
   0.402E+02 0.121E+02 0.293E+01   -.401E+02 -.108E+02 -.265E+01   -.131E+00 -.128E+01 -.284E+00   0.570E-04 0.144E-03 0.113E-03
   0.316E+02 -.285E+02 0.340E+00   -.305E+02 0.290E+02 -.237E+00   -.113E+01 -.508E+00 -.103E+00   0.951E-04 0.308E-03 0.155E-03
   0.250E+02 -.235E+02 -.341E+00   -.244E+02 0.242E+02 -.521E+00   -.514E+00 -.708E+00 0.862E+00   0.107E-03 0.103E-03 -.201E-03
   0.326E+02 -.279E+02 0.398E+01   -.315E+02 0.283E+02 -.337E+01   -.113E+01 -.399E+00 -.615E+00   -.141E-03 0.212E-03 -.205E-05
   -.309E+02 0.279E+02 -.501E-01   0.297E+02 -.284E+02 -.102E+00   0.123E+01 0.553E+00 0.152E+00   0.113E-03 0.486E-03 0.271E-04
   -.169E+02 0.179E+02 -.165E+02   0.167E+02 -.182E+02 0.148E+02   0.273E+00 0.211E+00 0.171E+01   0.254E-03 -.115E-03 -.659E-03
   -.306E+02 0.295E+02 0.303E+01   0.294E+02 -.301E+02 -.264E+01   0.116E+01 0.527E+00 -.394E+00   0.332E-04 0.738E-04 -.319E-04
   0.830E+00 0.101E+01 -.779E+02   -.916E+00 -.124E+01 0.858E+02   0.873E-01 0.230E+00 -.783E+01   0.402E-05 -.670E-05 -.550E-04
   -.123E+02 -.210E+02 -.339E+02   0.144E+02 0.260E+02 0.372E+02   -.210E+01 -.508E+01 -.335E+01   -.833E-04 -.175E-03 -.164E-03
   -.328E+00 -.372E+00 -.755E+02   0.379E+00 0.431E+00 0.834E+02   -.506E-01 -.593E-01 -.785E+01   0.319E-05 -.316E-05 -.128E-04
   -.140E-01 0.342E+00 -.750E+02   0.154E-01 -.371E+00 0.828E+02   -.791E-03 0.294E-01 -.786E+01   0.392E-05 0.924E-07 0.571E-04
   -.158E+01 -.656E+01 0.514E+02   0.175E+01 0.719E+01 -.580E+02   -.175E+00 -.636E+00 0.665E+01   -.108E-03 -.211E-03 0.297E-03
   -.768E+00 -.407E+00 -.713E+02   0.857E+00 0.486E+00 0.792E+02   -.883E-01 -.782E-01 -.787E+01   0.696E-06 -.222E-05 0.629E-04
   0.199E+02 0.418E+02 -.323E+02   -.226E+02 -.481E+02 0.357E+02   0.271E+01 0.629E+01 -.344E+01   -.227E-04 -.645E-04 0.894E-04
 -----------------------------------------------------------------------------------------------
   -.225E+00 -.136E+01 -.979E+02   -.178E-12 -.263E-12 -.455E-12   0.224E+00 0.136E+01 0.979E+02   0.242E-02 0.499E-02 0.571E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84578      0.68227      0.43314         0.000591      0.000963      0.000315
      2.71822      0.59489      7.40919        -0.001924      0.000256      0.000308
      2.89426      0.69382     14.24640        -0.001718     -0.000368      0.000778
      1.87343      7.54401      6.39525         0.001732      0.001437      0.000583
      1.99865      7.58390     13.29020         0.001313      0.001230     -0.001249
      1.86964      7.54929     20.22122        -0.000251      0.000267      0.000706
      7.54985      2.10943      0.43815         0.001146      0.000563      0.000863
      7.62632      2.08270      7.38504         0.003789     -0.000420      0.001851
      7.48991      2.11043     14.26866         0.001061     -0.001761      0.001089
     -2.65602      6.12062      6.36942         0.000768      0.000753     -0.000203
     -2.85139      6.21927     13.26096        -0.002380      0.000440     -0.001211
     -2.70315      6.13172     20.21444         0.000146      0.001058      0.000497
      3.94401      5.47254      0.44121         0.000292      0.001053      0.000402
      3.97420      5.55289      7.38268         0.001281     -0.002419     -0.001260
      3.95466      5.47444     14.28730        -0.000484      0.002665      0.000674
      0.82637      2.87807      6.41859         0.000531      0.002581      0.000300
      0.77742      2.42876     13.07194        -0.000057     -0.006758     -0.004042
      0.82403      2.83815     20.20043         0.000324     -0.000413     -0.000208
      1.94214      7.59658      3.89609         0.000503      0.001837      0.000592
      1.97667      7.55564     10.79702        -0.008787     -0.004723     -0.001448
      1.94675      7.58722     17.72285         0.000526      0.000735      0.000709
      2.90616      0.72454      2.93498         0.000863      0.001049      0.000254
      2.96409      0.74907      9.88843        -0.001321     -0.000686      0.000222
      2.87802      0.72520     16.75166         0.000340      0.001160      0.000646
     -2.74302      6.14573      3.87353         0.002165      0.000708     -0.000570
     -2.73568      6.12906     10.77719         0.006069     -0.003380     -0.000975
     -2.75053      6.13888     17.71200         0.000139      0.000015      0.000089
      7.46747      2.15073      2.93845         0.000278      0.001392      0.000508
      7.36786      2.22589      9.86055         0.001646     -0.000717      0.001197
      7.47813      2.18230     16.76616        -0.002194      0.001431      0.000625
      0.82784      2.76841      3.91254         0.000406      0.000702      0.000197
      0.86180      3.00652     10.65739         0.000929      0.001670     -0.001975
      0.82666      2.82862     17.69487         0.000193      0.000716     -0.000307
      3.95444      5.38456      2.94223         0.000788      0.000761      0.000313
      3.94389      5.44730      9.88398        -0.000156      0.001300     -0.001223
      3.94165      5.32075     16.78295         0.000072     -0.001915      0.000381
     -0.83985      4.02079      1.68570         0.000914      0.001081      0.000354
     -0.89397      4.07716      8.60402         0.000368      0.001268      0.001570
     -0.82080      4.00291     15.45115         0.000927     -0.000894      0.000673
      5.62184      4.25916      5.13479         0.001471      0.001062     -0.000622
      5.69103      4.17960     12.04625         0.000043     -0.000178     -0.001024
      5.62561      4.24283     18.97170         0.000469      0.000726      0.000648
      1.71010      5.52090      1.69294         0.000370      0.001365      0.000773
      1.72104      5.56299      8.60341         0.000155      0.000508     -0.001313
      1.71256      5.55183     15.52250        -0.000291      0.001537      0.001166
      3.06004      2.72469      5.15634         0.000215      0.001313      0.000142
      3.06913      2.69608     11.99266         0.000114      0.000416     -0.000708
      3.06400      2.74485     18.94863         0.000075      0.000705     -0.000164
     -0.85691      6.99245      1.68279         0.000764      0.000923      0.000197
     -0.84807      6.98432      8.63716         0.000498      0.000936     -0.000769
     -0.86860      6.99475     15.51923        -0.001151     -0.000279      0.001084
      5.65201      1.28848      5.15199         0.001164      0.001553      0.001264
      5.65606      1.25487     12.03696        -0.000441     -0.000356     -0.000727
      5.63955      1.28099     18.95661         0.000027      0.000204      0.000643
      5.02910      1.03181      1.64353         0.000683      0.001084      0.000201
      4.98847      1.04160      8.46571        -0.001614      0.001577     -0.000443
      5.03865      1.03002     15.50177        -0.000609     -0.000373     -0.000880
     -0.24765      7.25143      5.10364         0.001063      0.001730      0.001416
     -0.16046      7.19245     12.06095        -0.003594      0.000703      0.006293
     -0.24658      7.24029     18.91390         0.000077      0.000362      0.000048
      6.15134      3.83450      1.63379         0.000826      0.000810     -0.000261
      6.12240      3.84136      8.44814         0.001279     -0.001439      0.000540
      6.15391      3.86804     15.45644         0.000268      0.000511     -0.001973
     -1.36535      4.41311      5.08887         0.001403      0.000518      0.000445
     -1.34886      4.52847     12.13131         0.000207     -0.002065      0.004752
     -1.36865      4.43249     18.94205         0.000293      0.000435      0.000807
      3.15279      3.40045      1.64167         0.000249      0.001258      0.000262
      3.16570      3.44908      8.54606         0.000022     -0.000115      0.000851
      3.09849      3.39451     15.41048        -0.001029      0.001013     -0.002399
      1.62455      4.85223      5.10176         0.000706      0.001632     -0.000895
      1.60427      4.75083     12.28563        -0.001751     -0.002550      0.003029
      1.61512      4.86297     18.94567        -0.000053      0.000430      0.000549
      4.77762      8.26804      1.91501         0.000503      0.000760      0.000855
      4.72168      8.19900      9.13431        -0.001109     -0.003102     -0.000641
      4.76576      8.26511     15.86005        -0.000367      0.000061      0.001550
      4.78044      8.25769      5.36391         0.000973      0.000921     -0.000535
      0.06467      0.21274     11.82859        -0.005538     -0.008319     -0.008750
      4.77660      8.26472     19.16367         0.000090      0.000205      0.000095
      1.19383      2.06707      1.66302         0.000328      0.000784      0.000226
      1.18341      2.03997      8.56404        -0.000577      0.001148     -0.000782
      1.16877      2.02037     15.51441        -0.000522     -0.000391     -0.000805
      3.57688      6.19729      5.10145         0.000567      0.001092     -0.000119
      3.55846      6.13159     12.12458        -0.001747     -0.000445     -0.000087
      3.57399      6.19080     18.96699         0.000148      0.000151      0.000147
      2.38604      8.27063      1.66336         0.000541      0.000925      0.000462
      7.09658      0.02669      8.54204        -0.001900      0.000158      0.001054
      7.18677      0.00998     15.54629        -0.000193     -0.000368      0.000401
     -2.38617      8.26827      5.09160         0.000773      0.000939      0.000051
     -2.17756      8.24425     12.05124        -0.003005      0.000041      0.000723
     -2.37736      8.26977     18.95992         0.000193      0.000615      0.000314
      5.96988      6.19694      1.65790         0.000437      0.000811      0.000189
     -3.43579      6.18269      8.51451         0.003309     -0.001353      0.000204
      5.94202      6.22449     15.53688        -0.000255      0.000398      0.000020
      8.35746      2.05365      5.09721         0.000533      0.000659      0.000451
      7.98354      2.26435     12.05078         0.000434     -0.001921      0.001508
      8.35378      2.07104     18.96252         0.000047      0.000361      0.000321
      0.01585      5.51626      6.83683         0.000862      0.000255      0.000277
      0.00803      5.58079     13.85719        -0.000712     -0.000463      0.001898
      0.00300      5.52291     20.69488         0.000590      0.001044      0.000438
      4.75581      2.79139      6.78610        -0.000194      0.002820      0.000150
      4.74195      2.73409     13.78551        -0.000640     -0.000200     -0.000845
      4.77194      2.75026     20.66568        -0.000028      0.000700      0.000113
      4.78081      2.75515      3.38194         0.000917      0.000946      0.000201
      4.75776      2.74646     10.25552         0.000074     -0.000050      0.000085
      4.77468      2.78424     17.25584         0.000281      0.000474     -0.000095
     -0.00305      5.51669      3.37096         0.000239      0.001571      0.000386
      0.05035      5.44800     10.30884        -0.000155      0.002063      0.001663
     -0.00303      5.49258     17.24504        -0.000252     -0.000102      0.000944
      3.67649      0.25021      1.67286         0.000580      0.001498      0.000363
      3.65619      0.23565      8.59320        -0.001028      0.001008     -0.000298
      3.68297      0.25632     15.51727        -0.000715      0.000722      0.000756
      1.10756      8.02775      5.13101         0.000765      0.002109      0.000941
      1.17578      8.00232     12.04542        -0.003189     -0.000273      0.000508
      1.10589      8.02237     18.95655         0.000195      0.001044      0.000513
      7.50272      3.05087      1.67303         0.000383      0.000692      0.000238
      7.47973      3.07868      8.56327         0.001316     -0.000145      0.001333
      7.49143      3.06730     15.49828        -0.000339     -0.001214      0.001550
     -2.70680      5.21045      5.10988         0.000937      0.000392     -0.000162
     -2.73749      5.25465     12.05399         0.000936     -0.001545      0.000009
     -2.72069      5.21566     18.96343        -0.000389     -0.000127      0.000284
      3.15546      4.96255      1.67886         0.000887      0.000820      0.000422
      3.16922      5.01242      8.59287         0.001156     -0.000114     -0.000212
      3.14085      4.95264     15.50921        -0.000005      0.000248      0.000182
      1.61498      3.29008      5.14273         0.001218      0.001455     -0.000168
      1.61057      3.21858     11.99608        -0.000045     -0.001545     -0.001261
      1.61683      3.29992     18.95083         0.000521      0.000091     -0.000054
      4.76964      8.22896      6.34126         0.000805     -0.000106     -0.001332
      0.39916      1.04093     12.32453        -0.003452     -0.007884     -0.009237
     -4.76892      8.27229     20.14245         0.000247      0.000407     -0.000003
      4.77786      8.26430      2.89327         0.000626      0.000858      0.000973
      0.10295      0.33582     10.81582        -0.005416     -0.010942     -0.008895
     -4.77491      8.27535     16.83953         0.000141      0.000539      0.002034
      4.37469      7.38819      9.57253        -0.003516     -0.011770     -0.005504
 -----------------------------------------------------------------------------------
    total drift:                                0.001830      0.003847     -0.006028


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70475426 eV

  energy  without entropy=     -941.70475426  energy(sigma->0) =     -941.70475426
 
 d Force = 0.7675288E-04[ 0.763E-04, 0.772E-04]  d Energy = 0.7625236E-04 0.501E-06
 d Force = 0.5346535E-02[ 0.535E-02, 0.534E-02]  d Ewald  = 0.5346239E-02 0.296E-06


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.55948     -4.48849     -0.30348
     -4.48849    -51.64405      0.03041
     -0.30348      0.03041    -49.87593
  FORCES: max atom, RMS     0.015106    0.003266
  FORCE total and by dimension    0.037666    0.011770
  Stress total and by dimension   86.909260   51.644054
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.684E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6304
 eigenvalue spectrum of G is  4.0656  0.4128  0.4128


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


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

 real space projection operators:
  total allocation   :      61458.17 KBytes
  max/ min on nodes  :       5759.88       4792.12

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.23: real time    7.27


----------------------------------------- Iteration   44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.4322927E-04  (-0.9312735E-03)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841463 magnetization 

 Broyden mixing:
  rms(total) = 0.18957E-02    rms(broyden)= 0.18820E-02
  rms(prec ) = 0.19339E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.01250247
  -Hartree energ DENC   =    -17320.48969628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94263129
  PAW double counting   =    101777.83448548  -101774.39144187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65667455
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70479793 eV

  energy without entropy =     -941.70479793  energy(sigma->0) =     -941.70479793


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




----------------------------------------- Iteration   44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.2153747E-04  (-0.2407527E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841351 magnetization 

 Broyden mixing:
  rms(total) = 0.91577E-03    rms(broyden)= 0.91234E-03
  rms(prec ) = 0.95459E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9207
  0.9207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.01250247
  -Hartree energ DENC   =    -17320.48830145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94258826
  PAW double counting   =    101777.83092144  -101774.38785620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65806953
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70481947 eV

  energy without entropy =     -941.70481947  energy(sigma->0) =     -941.70481947


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




----------------------------------------- Iteration   44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.66: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    1.08

 eigenvalue-minimisations  :  3595
 total energy-change (2. order) : 0.1575710E-05  (-0.7015041E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841417 magnetization 

 Broyden mixing:
  rms(total) = 0.59401E-03    rms(broyden)= 0.59360E-03
  rms(prec ) = 0.62117E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6666
  1.0359  2.2974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.01250247
  -Hartree energ DENC   =    -17320.48675636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94252200
  PAW double counting   =    101777.81488297  -101774.37182225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65954226
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70481790 eV

  energy without entropy =     -941.70481790  energy(sigma->0) =     -941.70481790


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




----------------------------------------- Iteration   44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.60: real time    0.60
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.96

 eigenvalue-minimisations  :  3281
 total energy-change (2. order) : 0.2602028E-06  (-0.5197656E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8841417 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.01250247
  -Hartree energ DENC   =    -17320.48529434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94249821
  PAW double counting   =    101777.77862327  -101774.33560878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66093401
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70481764 eV

  energy without entropy =     -941.70481764  energy(sigma->0) =     -941.70481764


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




 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 -71.2509       2 -71.6410       3 -71.5776       4 -71.3778       5 -71.7981
       6 -71.2405       7 -71.2391       8 -71.6271       9 -71.6104      10 -71.4176
      11 -71.7465      12 -71.2555      13 -71.2531      14 -71.5252      15 -71.5876
      16 -71.3834      17 -72.0721      18 -71.2388      19 -71.3376      20 -71.8019
      21 -71.3052      22 -71.2377      23 -71.6532      24 -71.4477      25 -71.3515
      26 -71.7171      27 -71.3150      28 -71.2280      29 -71.7146      30 -71.4317
      31 -71.3386      32 -71.7461      33 -71.3171      34 -71.2400      35 -71.7300
      36 -71.4488      37 -71.4661      38 -71.8188      39 -71.7832      40 -71.6164
      41 -72.0379      42 -71.5172      43 -71.4722      44 -71.7560      45 -71.7435
      46 -71.6227      47 -71.9627      48 -71.5129      49 -71.4713      50 -71.8231
      51 -71.7728      52 -71.5919      53 -72.1142      54 -71.5003      55 -71.4471
      56 -71.8759      57 -71.7095      58 -71.5666      59 -72.1241      60 -71.4861
      61 -71.4420      62 -71.8313      63 -71.6983      64 -71.5634      65 -72.0454
      66 -71.4967      67 -71.4528      68 -71.7817      69 -71.7343      70 -71.5793
      71 -72.0398      72 -71.4910      73 -70.9228      74 -71.5003      75 -71.0875
      76 -71.0888      77 -73.3965      78 -70.9729      79 -44.3501      80 -44.9489
      81 -44.6949      82 -44.4527      83 -45.2545      84 -44.3771      85 -44.3188
      86 -44.7498      87 -44.5229      88 -44.4659      89 -44.9462      90 -44.3793
      91 -44.3208      92 -44.8318      93 -44.5345      94 -44.4529      95 -45.0748
      96 -44.3679      97 -44.8669      98 -44.8932      99 -44.6453     100 -44.7203
     101 -45.0314     102 -44.5665     103 -44.7144     104 -45.0854     105 -44.8101
     106 -44.6207     107 -45.0487     108 -44.7254     109 -86.2862     110 -86.6774
     111 -86.5529     112 -86.4019     113 -86.8784     114 -86.3194     115 -86.2811
     116 -86.6722     117 -86.5626     118 -86.4205     119 -86.8114     120 -86.3305
     121 -86.2895     122 -86.6424     123 -86.5613     124 -86.4189     125 -86.8953
     126 -86.3271     127 -35.8453     128 -36.6934     129 -35.6912     130 -35.6503
     131 -36.2457     132 -35.7144     133 -36.2209
 
 
 
 E-fermi :   2.2557     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3682      2.00000
      2     -36.2192      2.00000
      3     -36.1961      2.00000
      4     -36.1620      2.00000
      5     -36.1468      2.00000
      6     -36.0859      2.00000
      7     -36.0613      2.00000
      8     -36.0270      2.00000
      9     -35.9754      2.00000
     10     -35.9556      2.00000
     11     -35.9193      2.00000
     12     -35.8774      2.00000
     13     -35.8535      2.00000
     14     -35.8436      2.00000
     15     -35.8219      2.00000
     16     -35.8136      2.00000
     17     -35.7597      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6604      2.00000
     21     -35.6493      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5041      2.00000
     26     -35.5012      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4431      2.00000
     31     -18.6251      2.00000
     32     -18.5515      2.00000
     33     -18.5347      2.00000
     34     -18.4083      2.00000
     35     -18.3705      2.00000
     36     -18.2973      2.00000
     37     -18.2740      2.00000
     38     -18.2349      2.00000
     39     -18.2331      2.00000
     40     -18.1561      2.00000
     41     -18.1346      2.00000
     42     -18.0879      2.00000
     43     -18.0756      2.00000
     44     -18.0671      2.00000
     45     -18.0112      2.00000
     46     -18.0047      2.00000
     47     -17.9805      2.00000
     48     -17.8987      2.00000
     49     -17.8957      2.00000
     50     -17.6696      2.00000
     51     -17.5606      2.00000
     52     -17.5158      2.00000
     53     -17.5050      2.00000
     54     -17.4724      2.00000
     55     -17.4299      2.00000
     56     -17.4108      2.00000
     57     -17.3944      2.00000
     58     -17.3579      2.00000
     59     -17.3413      2.00000
     60     -17.3190      2.00000
     61     -17.2984      2.00000
     62     -17.2940      2.00000
     63     -17.2821      2.00000
     64     -17.2622      2.00000
     65     -17.2428      2.00000
     66     -17.2357      2.00000
     67     -17.1962      2.00000
     68     -17.1791      2.00000
     69     -17.1743      2.00000
     70     -17.1624      2.00000
     71     -17.1560      2.00000
     72     -17.1497      2.00000
     73     -17.1406      2.00000
     74     -17.1343      2.00000
     75     -17.1185      2.00000
     76     -17.1038      2.00000
     77     -17.0873      2.00000
     78     -17.0797      2.00000
     79     -17.0607      2.00000
     80     -17.0558      2.00000
     81     -17.0515      2.00000
     82     -17.0290      2.00000
     83     -17.0117      2.00000
     84     -17.0114      2.00000
     85     -17.0072      2.00000
     86     -16.9883      2.00000
     87     -16.9805      2.00000
     88     -16.9773      2.00000
     89     -16.9655      2.00000
     90     -16.9631      2.00000
     91     -16.9558      2.00000
     92     -16.9457      2.00000
     93     -16.9410      2.00000
     94     -16.9293      2.00000
     95     -16.9120      2.00000
     96     -16.9027      2.00000
     97     -16.8850      2.00000
     98     -16.8777      2.00000
     99     -16.8710      2.00000
    100     -16.8588      2.00000
    101     -16.8457      2.00000
    102     -16.8422      2.00000
    103     -16.8310      2.00000
    104     -16.8276      2.00000
    105     -16.8180      2.00000
    106     -16.8101      2.00000
    107     -16.8020      2.00000
    108     -16.7889      2.00000
    109     -16.7808      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7386      2.00000
    113     -16.7173      2.00000
    114     -16.7155      2.00000
    115     -16.7133      2.00000
    116     -16.7076      2.00000
    117     -16.6935      2.00000
    118     -16.6908      2.00000
    119     -16.6738      2.00000
    120     -16.6614      2.00000
    121     -16.6463      2.00000
    122     -16.6331      2.00000
    123     -16.6132      2.00000
    124     -16.6079      2.00000
    125     -16.6021      2.00000
    126     -16.5896      2.00000
    127     -16.5796      2.00000
    128     -16.5761      2.00000
    129     -16.5559      2.00000
    130     -16.5541      2.00000
    131     -16.5401      2.00000
    132     -16.5020      2.00000
    133     -16.5002      2.00000
    134     -16.4688      2.00000
    135     -16.4310      2.00000
    136     -16.4306      2.00000
    137     -16.4132      2.00000
    138     -16.3658      2.00000
    139     -16.3572      2.00000
    140     -15.7479      2.00000
    141     -15.6807      2.00000
    142     -15.6694      2.00000
    143     -15.6369      2.00000
    144     -15.5586      2.00000
    145     -15.5035      2.00000
    146     -15.4702      2.00000
    147     -15.4626      2.00000
    148     -15.4397      2.00000
    149     -15.4377      2.00000
    150     -15.4127      2.00000
    151     -15.3828      2.00000
    152     -15.3509      2.00000
    153     -15.3477      2.00000
    154     -15.3456      2.00000
    155     -15.3343      2.00000
    156     -15.3279      2.00000
    157     -15.2938      2.00000
    158     -15.2734      2.00000
    159     -15.2674      2.00000
    160     -15.2378      2.00000
    161     -15.2068      2.00000
    162     -15.1935      2.00000
    163     -15.1903      2.00000
    164     -15.1854      2.00000
    165     -15.1830      2.00000
    166     -15.1625      2.00000
    167     -15.1457      2.00000
    168     -15.1342      2.00000
    169     -15.1279      2.00000
    170     -15.1189      2.00000
    171     -15.1024      2.00000
    172     -15.0997      2.00000
    173     -15.0782      2.00000
    174     -15.0704      2.00000
    175     -15.0699      2.00000
    176     -15.0218      2.00000
    177     -15.0068      2.00000
    178     -15.0049      2.00000
    179     -14.9858      2.00000
    180     -14.9764      2.00000
    181     -14.9725      2.00000
    182     -14.9432      2.00000
    183     -14.9387      2.00000
    184     -14.9331      2.00000
    185     -14.9293      2.00000
    186     -14.9039      2.00000
    187     -14.8791      2.00000
    188     -14.8727      2.00000
    189     -14.8417      2.00000
    190     -14.8392      2.00000
    191     -14.8373      2.00000
    192     -14.7763      2.00000
    193     -14.7718      2.00000
    194     -14.7565      2.00000
    195     -14.6568      2.00000
    196     -14.6414      2.00000
    197     -14.5369      2.00000
    198     -14.4707      2.00000
    199      -6.1886      2.00000
    200      -5.4863      2.00000
    201      -5.2167      2.00000
    202      -5.1763      2.00000
    203      -5.1628      2.00000
    204      -5.1039      2.00000
    205      -5.0172      2.00000
    206      -4.9980      2.00000
    207      -4.9576      2.00000
    208      -4.9085      2.00000
    209      -4.8972      2.00000
    210      -4.8267      2.00000
    211      -4.7770      2.00000
    212      -4.7624      2.00000
    213      -4.6779      2.00000
    214      -4.6713      2.00000
    215      -4.6573      2.00000
    216      -4.6039      2.00000
    217      -4.6025      2.00000
    218      -3.3588      2.00000
    219      -3.3204      2.00000
    220      -3.2829      2.00000
    221      -3.2368      2.00000
    222      -3.1513      2.00000
    223      -3.1006      2.00000
    224      -3.0837      2.00000
    225      -3.0532      2.00000
    226      -3.0512      2.00000
    227      -2.9799      2.00000
    228      -2.9668      2.00000
    229      -2.9568      2.00000
    230      -2.9286      2.00000
    231      -2.9171      2.00000
    232      -2.8985      2.00000
    233      -2.8753      2.00000
    234      -2.8577      2.00000
    235      -2.8524      2.00000
    236      -2.8344      2.00000
    237      -2.8120      2.00000
    238      -2.7974      2.00000
    239      -2.7843      2.00000
    240      -2.7755      2.00000
    241      -2.7657      2.00000
    242      -2.7516      2.00000
    243      -2.7285      2.00000
    244      -2.7115      2.00000
    245      -2.6758      2.00000
    246      -2.6601      2.00000
    247      -2.6440      2.00000
    248      -2.6381      2.00000
    249      -2.6263      2.00000
    250      -2.6173      2.00000
    251      -2.5993      2.00000
    252      -2.5936      2.00000
    253      -2.5503      2.00000
    254      -2.5266      2.00000
    255      -2.5156      2.00000
    256      -2.5117      2.00000
    257      -2.4941      2.00000
    258      -2.4752      2.00000
    259      -2.4626      2.00000
    260      -2.4536      2.00000
    261      -2.3982      2.00000
    262      -2.3836      2.00000
    263      -2.3720      2.00000
    264      -2.3584      2.00000
    265      -2.3528      2.00000
    266      -2.3253      2.00000
    267      -2.3075      2.00000
    268      -2.2946      2.00000
    269      -2.2877      2.00000
    270      -2.2088      2.00000
    271      -2.2041      2.00000
    272      -2.1985      2.00000
    273      -2.1786      2.00000
    274      -2.1747      2.00000
    275      -2.1725      2.00000
    276      -1.9472      2.00000
    277      -1.6403      2.00000
    278      -1.3339      2.00000
    279      -1.2589      2.00000
    280      -1.2418      2.00000
    281      -1.0770      2.00000
    282      -1.0635      2.00000
    283      -1.0099      2.00000
    284      -0.9573      2.00000
    285      -0.9196      2.00000
    286      -0.9152      2.00000
    287      -0.8834      2.00000
    288      -0.8658      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7606      2.00000
    292      -0.7505      2.00000
    293      -0.7173      2.00000
    294      -0.7124      2.00000
    295      -0.6769      2.00000
    296      -0.6503      2.00000
    297      -0.6422      2.00000
    298      -0.6261      2.00000
    299      -0.6085      2.00000
    300      -0.5888      2.00000
    301      -0.5740      2.00000
    302      -0.5643      2.00000
    303      -0.5541      2.00000
    304      -0.5365      2.00000
    305      -0.5184      2.00000
    306      -0.4948      2.00000
    307      -0.4547      2.00000
    308      -0.4363      2.00000
    309      -0.4127      2.00000
    310      -0.4061      2.00000
    311      -0.4016      2.00000
    312      -0.3899      2.00000
    313      -0.3856      2.00000
    314      -0.3762      2.00000
    315      -0.3705      2.00000
    316      -0.3509      2.00000
    317      -0.3206      2.00000
    318      -0.3102      2.00000
    319      -0.2946      2.00000
    320      -0.2838      2.00000
    321      -0.2683      2.00000
    322      -0.2594      2.00000
    323      -0.2312      2.00000
    324      -0.2268      2.00000
    325      -0.1931      2.00000
    326      -0.1846      2.00000
    327      -0.1360      2.00000
    328      -0.1297      2.00000
    329      -0.1202      2.00000
    330      -0.1132      2.00000
    331      -0.1022      2.00000
    332      -0.0965      2.00000
    333      -0.0756      2.00000
    334      -0.0633      2.00000
    335      -0.0359      2.00000
    336      -0.0069      2.00000
    337       0.0007      2.00000
    338       0.0215      2.00000
    339       0.0596      2.00000
    340       0.0712      2.00000
    341       0.0911      2.00000
    342       0.1461      2.00000
    343       0.1548      2.00000
    344       0.1623      2.00000
    345       0.1742      2.00000
    346       0.2077      2.00000
    347       0.2205      2.00000
    348       0.2275      2.00000
    349       0.2612      2.00000
    350       0.2659      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2827      2.00000
    354       0.3082      2.00000
    355       0.3605      2.00000
    356       0.3666      2.00000
    357       0.3738      2.00000
    358       0.3899      2.00000
    359       0.3997      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4443      2.00000
    363       0.5064      2.00000
    364       0.5101      2.00000
    365       0.5558      2.00000
    366       0.6334      2.00000
    367       0.6363      2.00000
    368       0.7347      2.00000
    369       0.7666      2.00000
    370       0.7898      2.00000
    371       0.8851      2.00000
    372       0.9080      2.00000
    373       0.9267      2.00000
    374       0.9807      2.00000
    375       0.9977      2.00000
    376       1.0061      2.00000
    377       1.0261      2.00000
    378       1.0331      2.00000
    379       1.0628      2.00000
    380       1.0636      2.00000
    381       1.0900      2.00000
    382       1.1089      2.00000
    383       1.1327      2.00000
    384       1.1545      2.00000
    385       1.1656      2.00000
    386       1.1725      2.00000
    387       1.1886      2.00000
    388       1.1974      2.00000
    389       1.2067      2.00000
    390       1.2293      2.00000
    391       1.2493      2.00000
    392       1.2777      2.00000
    393       1.2817      2.00000
    394       1.3007      2.00000
    395       1.3062      2.00000
    396       1.3091      2.00000
    397       1.3308      2.00000
    398       1.3599      2.00000
    399       1.3970      2.00000
    400       1.4117      2.00000
    401       1.4253      2.00000
    402       1.4381      2.00000
    403       1.4472      2.00000
    404       1.4673      2.00000
    405       1.4700      2.00000
    406       1.4756      2.00000
    407       1.4966      2.00000
    408       1.5107      2.00000
    409       1.5200      2.00000
    410       1.5575      2.00000
    411       1.5650      2.00000
    412       1.5743      2.00000
    413       1.6014      2.00000
    414       1.6107      2.00000
    415       1.6206      2.00000
    416       1.6385      2.00000
    417       1.6582      2.00000
    418       1.6862      2.00000
    419       1.7051      2.00000
    420       1.7228      2.00000
    421       1.7263      2.00000
    422       1.7563      2.00000
    423       1.7622      2.00000
    424       1.8230      2.00000
    425       1.8296      2.00000
    426       1.8434      2.00000
    427       1.8981      2.00000
    428       1.8992      2.00000
    429       1.9250      2.00000
    430       1.9747      2.00000
    431       1.9811      2.00000
    432       1.9944      2.00000
    433       7.0311      0.00000
    434       7.6765      0.00000
    435       7.7368      0.00000
    436       8.1223      0.00000
    437       8.1595      0.00000
    438       8.2569      0.00000
    439       8.3520      0.00000
    440       8.4157      0.00000
    441       8.4311      0.00000
    442       8.4874      0.00000
    443       8.5138      0.00000
    444       8.5520      0.00000
    445       8.5680      0.00000
    446       8.5924      0.00000
    447       8.6106      0.00000
    448       8.6433      0.00000
    449       8.7007      0.00000
    450       8.7082      0.00000
    451       8.7349      0.00000
    452       8.7503      0.00000
    453       8.7718      0.00000
    454       8.8052      0.00000
    455       8.8397      0.00000
    456       8.8548      0.00000
    457       8.8817      0.00000
    458       8.8910      0.00000
    459       8.9214      0.00000
    460       8.9288      0.00000
    461       8.9331      0.00000
    462       8.9382      0.00000
    463       8.9637      0.00000
    464       8.9709      0.00000
    465       8.9878      0.00000
    466       8.9965      0.00000
    467       9.0315      0.00000
    468       9.0480      0.00000
    469       9.0731      0.00000
    470       9.1041      0.00000
    471       9.1333      0.00000
    472       9.1782      0.00000
    473       9.1908      0.00000
    474       9.2104      0.00000
    475       9.2154      0.00000
    476       9.2274      0.00000
    477       9.2322      0.00000
    478       9.2607      0.00000
    479       9.2716      0.00000
    480       9.2905      0.00000
    481       9.2971      0.00000
    482       9.3037      0.00000
    483       9.3130      0.00000
    484       9.3268      0.00000
    485       9.3556      0.00000
    486       9.3811      0.00000
    487       9.3885      0.00000
    488       9.4180      0.00000
    489       9.4305      0.00000
    490       9.4423      0.00000
    491       9.4625      0.00000
    492       9.4668      0.00000
    493       9.4788      0.00000
    494       9.4818      0.00000
    495       9.5047      0.00000
    496       9.5160      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5612      0.00000
    500       9.5845      0.00000
    501       9.6120      0.00000
    502       9.6161      0.00000
    503       9.6247      0.00000
    504       9.6379      0.00000
    505       9.6526      0.00000
    506       9.6620      0.00000
    507       9.6765      0.00000
    508       9.6782      0.00000
    509       9.6887      0.00000
    510       9.7168      0.00000
    511       9.7209      0.00000
    512       9.7320      0.00000
    513       9.7602      0.00000
    514       9.7626      0.00000
    515       9.7792      0.00000
    516       9.7963      0.00000
    517       9.8032      0.00000
    518       9.8072      0.00000
    519       9.8281      0.00000
    520       9.8439      0.00000
    521       9.8483      0.00000
    522       9.8664      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3682      2.00000
      2     -36.2192      2.00000
      3     -36.1961      2.00000
      4     -36.1620      2.00000
      5     -36.1468      2.00000
      6     -36.0859      2.00000
      7     -36.0613      2.00000
      8     -36.0270      2.00000
      9     -35.9754      2.00000
     10     -35.9556      2.00000
     11     -35.9193      2.00000
     12     -35.8774      2.00000
     13     -35.8535      2.00000
     14     -35.8436      2.00000
     15     -35.8219      2.00000
     16     -35.8136      2.00000
     17     -35.7597      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6604      2.00000
     21     -35.6493      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5041      2.00000
     26     -35.5012      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4431      2.00000
     31     -18.6547      2.00000
     32     -18.5721      2.00000
     33     -18.4965      2.00000
     34     -18.4365      2.00000
     35     -18.3560      2.00000
     36     -18.3236      2.00000
     37     -18.2689      2.00000
     38     -18.2409      2.00000
     39     -18.2003      2.00000
     40     -18.1615      2.00000
     41     -18.1042      2.00000
     42     -18.0825      2.00000
     43     -18.0662      2.00000
     44     -18.0512      2.00000
     45     -18.0287      2.00000
     46     -18.0072      2.00000
     47     -17.9754      2.00000
     48     -17.9199      2.00000
     49     -17.8666      2.00000
     50     -17.6245      2.00000
     51     -17.5949      2.00000
     52     -17.5039      2.00000
     53     -17.4852      2.00000
     54     -17.4649      2.00000
     55     -17.4481      2.00000
     56     -17.4288      2.00000
     57     -17.3842      2.00000
     58     -17.3615      2.00000
     59     -17.3305      2.00000
     60     -17.3179      2.00000
     61     -17.3100      2.00000
     62     -17.2782      2.00000
     63     -17.2698      2.00000
     64     -17.2552      2.00000
     65     -17.2356      2.00000
     66     -17.2256      2.00000
     67     -17.2105      2.00000
     68     -17.2048      2.00000
     69     -17.1793      2.00000
     70     -17.1638      2.00000
     71     -17.1577      2.00000
     72     -17.1508      2.00000
     73     -17.1422      2.00000
     74     -17.1336      2.00000
     75     -17.1200      2.00000
     76     -17.1154      2.00000
     77     -17.1068      2.00000
     78     -17.0794      2.00000
     79     -17.0678      2.00000
     80     -17.0592      2.00000
     81     -17.0557      2.00000
     82     -17.0332      2.00000
     83     -17.0296      2.00000
     84     -17.0168      2.00000
     85     -17.0039      2.00000
     86     -16.9901      2.00000
     87     -16.9842      2.00000
     88     -16.9801      2.00000
     89     -16.9711      2.00000
     90     -16.9628      2.00000
     91     -16.9520      2.00000
     92     -16.9432      2.00000
     93     -16.9370      2.00000
     94     -16.9291      2.00000
     95     -16.9184      2.00000
     96     -16.9021      2.00000
     97     -16.8909      2.00000
     98     -16.8811      2.00000
     99     -16.8599      2.00000
    100     -16.8474      2.00000
    101     -16.8440      2.00000
    102     -16.8387      2.00000
    103     -16.8372      2.00000
    104     -16.8244      2.00000
    105     -16.8207      2.00000
    106     -16.8103      2.00000
    107     -16.8010      2.00000
    108     -16.7747      2.00000
    109     -16.7696      2.00000
    110     -16.7661      2.00000
    111     -16.7515      2.00000
    112     -16.7421      2.00000
    113     -16.7340      2.00000
    114     -16.7256      2.00000
    115     -16.7185      2.00000
    116     -16.7149      2.00000
    117     -16.7055      2.00000
    118     -16.6829      2.00000
    119     -16.6665      2.00000
    120     -16.6558      2.00000
    121     -16.6313      2.00000
    122     -16.6285      2.00000
    123     -16.6110      2.00000
    124     -16.6065      2.00000
    125     -16.6017      2.00000
    126     -16.5880      2.00000
    127     -16.5853      2.00000
    128     -16.5735      2.00000
    129     -16.5598      2.00000
    130     -16.5511      2.00000
    131     -16.5388      2.00000
    132     -16.5147      2.00000
    133     -16.4876      2.00000
    134     -16.4747      2.00000
    135     -16.4448      2.00000
    136     -16.4162      2.00000
    137     -16.3975      2.00000
    138     -16.3788      2.00000
    139     -16.3605      2.00000
    140     -15.7448      2.00000
    141     -15.6897      2.00000
    142     -15.6725      2.00000
    143     -15.5992      2.00000
    144     -15.5509      2.00000
    145     -15.5132      2.00000
    146     -15.4944      2.00000
    147     -15.4763      2.00000
    148     -15.4363      2.00000
    149     -15.4171      2.00000
    150     -15.4093      2.00000
    151     -15.3908      2.00000
    152     -15.3781      2.00000
    153     -15.3565      2.00000
    154     -15.3382      2.00000
    155     -15.3247      2.00000
    156     -15.3132      2.00000
    157     -15.2878      2.00000
    158     -15.2746      2.00000
    159     -15.2606      2.00000
    160     -15.2370      2.00000
    161     -15.2207      2.00000
    162     -15.2155      2.00000
    163     -15.2007      2.00000
    164     -15.1892      2.00000
    165     -15.1797      2.00000
    166     -15.1561      2.00000
    167     -15.1519      2.00000
    168     -15.1448      2.00000
    169     -15.1284      2.00000
    170     -15.1209      2.00000
    171     -15.0975      2.00000
    172     -15.0815      2.00000
    173     -15.0708      2.00000
    174     -15.0642      2.00000
    175     -15.0597      2.00000
    176     -15.0516      2.00000
    177     -15.0261      2.00000
    178     -15.0139      2.00000
    179     -15.0074      2.00000
    180     -14.9804      2.00000
    181     -14.9651      2.00000
    182     -14.9566      2.00000
    183     -14.9408      2.00000
    184     -14.9274      2.00000
    185     -14.9010      2.00000
    186     -14.8981      2.00000
    187     -14.8775      2.00000
    188     -14.8655      2.00000
    189     -14.8431      2.00000
    190     -14.8387      2.00000
    191     -14.8049      2.00000
    192     -14.7853      2.00000
    193     -14.7691      2.00000
    194     -14.7476      2.00000
    195     -14.6423      2.00000
    196     -14.6313      2.00000
    197     -14.5257      2.00000
    198     -14.4750      2.00000
    199      -6.1992      2.00000
    200      -5.3758      2.00000
    201      -5.2770      2.00000
    202      -5.1906      2.00000
    203      -5.1268      2.00000
    204      -5.0487      2.00000
    205      -5.0295      2.00000
    206      -4.9995      2.00000
    207      -4.9505      2.00000
    208      -4.9147      2.00000
    209      -4.9072      2.00000
    210      -4.8249      2.00000
    211      -4.8026      2.00000
    212      -4.7801      2.00000
    213      -4.7150      2.00000
    214      -4.6852      2.00000
    215      -4.6670      2.00000
    216      -4.6149      2.00000
    217      -4.5474      2.00000
    218      -3.5732      2.00000
    219      -3.4372      2.00000
    220      -3.3342      2.00000
    221      -3.2505      2.00000
    222      -3.1606      2.00000
    223      -3.1492      2.00000
    224      -3.1209      2.00000
    225      -3.1047      2.00000
    226      -3.0730      2.00000
    227      -3.0298      2.00000
    228      -3.0026      2.00000
    229      -2.9778      2.00000
    230      -2.9753      2.00000
    231      -2.9499      2.00000
    232      -2.9215      2.00000
    233      -2.9074      2.00000
    234      -2.8719      2.00000
    235      -2.8446      2.00000
    236      -2.8268      2.00000
    237      -2.8136      2.00000
    238      -2.7987      2.00000
    239      -2.7667      2.00000
    240      -2.7604      2.00000
    241      -2.7510      2.00000
    242      -2.7409      2.00000
    243      -2.7176      2.00000
    244      -2.7045      2.00000
    245      -2.6830      2.00000
    246      -2.6694      2.00000
    247      -2.6477      2.00000
    248      -2.6220      2.00000
    249      -2.6100      2.00000
    250      -2.6029      2.00000
    251      -2.5847      2.00000
    252      -2.5598      2.00000
    253      -2.5433      2.00000
    254      -2.5314      2.00000
    255      -2.5194      2.00000
    256      -2.5151      2.00000
    257      -2.4950      2.00000
    258      -2.4497      2.00000
    259      -2.4313      2.00000
    260      -2.4012      2.00000
    261      -2.3888      2.00000
    262      -2.3833      2.00000
    263      -2.3664      2.00000
    264      -2.3318      2.00000
    265      -2.3109      2.00000
    266      -2.2878      2.00000
    267      -2.2646      2.00000
    268      -2.2430      2.00000
    269      -2.2280      2.00000
    270      -2.2216      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1260      2.00000
    274      -2.0991      2.00000
    275      -2.0663      2.00000
    276      -1.9473      2.00000
    277      -1.6342      2.00000
    278      -1.3112      2.00000
    279      -1.1957      2.00000
    280      -1.0784      2.00000
    281      -1.0680      2.00000
    282      -1.0144      2.00000
    283      -0.9717      2.00000
    284      -0.9456      2.00000
    285      -0.9170      2.00000
    286      -0.8673      2.00000
    287      -0.8255      2.00000
    288      -0.8104      2.00000
    289      -0.8085      2.00000
    290      -0.7738      2.00000
    291      -0.7689      2.00000
    292      -0.7421      2.00000
    293      -0.7169      2.00000
    294      -0.7114      2.00000
    295      -0.6755      2.00000
    296      -0.6641      2.00000
    297      -0.6581      2.00000
    298      -0.6314      2.00000
    299      -0.6153      2.00000
    300      -0.6028      2.00000
    301      -0.5897      2.00000
    302      -0.5739      2.00000
    303      -0.5537      2.00000
    304      -0.5284      2.00000
    305      -0.5127      2.00000
    306      -0.4888      2.00000
    307      -0.4830      2.00000
    308      -0.4539      2.00000
    309      -0.4457      2.00000
    310      -0.4233      2.00000
    311      -0.3954      2.00000
    312      -0.3945      2.00000
    313      -0.3687      2.00000
    314      -0.3658      2.00000
    315      -0.3552      2.00000
    316      -0.3289      2.00000
    317      -0.3207      2.00000
    318      -0.3145      2.00000
    319      -0.3048      2.00000
    320      -0.2952      2.00000
    321      -0.2627      2.00000
    322      -0.2437      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2178      2.00000
    326      -0.2052      2.00000
    327      -0.1795      2.00000
    328      -0.1589      2.00000
    329      -0.1522      2.00000
    330      -0.1332      2.00000
    331      -0.1267      2.00000
    332      -0.1069      2.00000
    333      -0.0749      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0033      2.00000
    338       0.0113      2.00000
    339       0.0332      2.00000
    340       0.0416      2.00000
    341       0.0530      2.00000
    342       0.0803      2.00000
    343       0.0924      2.00000
    344       0.1123      2.00000
    345       0.1516      2.00000
    346       0.1568      2.00000
    347       0.1956      2.00000
    348       0.2055      2.00000
    349       0.2172      2.00000
    350       0.2309      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2917      2.00000
    354       0.3219      2.00000
    355       0.3274      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4134      2.00000
    359       0.4463      2.00000
    360       0.4607      2.00000
    361       0.4761      2.00000
    362       0.5141      2.00000
    363       0.5352      2.00000
    364       0.5710      2.00000
    365       0.6214      2.00000
    366       0.6712      2.00000
    367       0.6902      2.00000
    368       0.7059      2.00000
    369       0.7123      2.00000
    370       0.7406      2.00000
    371       0.8229      2.00000
    372       0.8971      2.00000
    373       0.9171      2.00000
    374       0.9532      2.00000
    375       0.9811      2.00000
    376       0.9853      2.00000
    377       1.0445      2.00000
    378       1.0657      2.00000
    379       1.0671      2.00000
    380       1.0874      2.00000
    381       1.1112      2.00000
    382       1.1211      2.00000
    383       1.1334      2.00000
    384       1.1682      2.00000
    385       1.1953      2.00000
    386       1.2110      2.00000
    387       1.2174      2.00000
    388       1.2363      2.00000
    389       1.2473      2.00000
    390       1.2622      2.00000
    391       1.2703      2.00000
    392       1.2814      2.00000
    393       1.2950      2.00000
    394       1.3165      2.00000
    395       1.3202      2.00000
    396       1.3271      2.00000
    397       1.3477      2.00000
    398       1.3681      2.00000
    399       1.3922      2.00000
    400       1.4021      2.00000
    401       1.4071      2.00000
    402       1.4229      2.00000
    403       1.4408      2.00000
    404       1.4517      2.00000
    405       1.4593      2.00000
    406       1.4595      2.00000
    407       1.4840      2.00000
    408       1.4985      2.00000
    409       1.5067      2.00000
    410       1.5147      2.00000
    411       1.5557      2.00000
    412       1.5594      2.00000
    413       1.5817      2.00000
    414       1.5849      2.00000
    415       1.5999      2.00000
    416       1.6144      2.00000
    417       1.6239      2.00000
    418       1.6444      2.00000
    419       1.6766      2.00000
    420       1.7071      2.00000
    421       1.7219      2.00000
    422       1.7417      2.00000
    423       1.7466      2.00000
    424       1.7598      2.00000
    425       1.7671      2.00000
    426       1.7978      2.00000
    427       1.8282      2.00000
    428       1.8818      2.00000
    429       1.9217      2.00000
    430       1.9326      2.00000
    431       1.9938      2.00000
    432       2.0284      2.00000
    433       7.6131      0.00000
    434       7.9578      0.00000
    435       8.0494      0.00000
    436       8.1078      0.00000
    437       8.1919      0.00000
    438       8.2182      0.00000
    439       8.2925      0.00000
    440       8.3913      0.00000
    441       8.4106      0.00000
    442       8.4515      0.00000
    443       8.4770      0.00000
    444       8.5132      0.00000
    445       8.5440      0.00000
    446       8.5986      0.00000
    447       8.6069      0.00000
    448       8.6459      0.00000
    449       8.6525      0.00000
    450       8.6724      0.00000
    451       8.7014      0.00000
    452       8.7513      0.00000
    453       8.7706      0.00000
    454       8.8011      0.00000
    455       8.8063      0.00000
    456       8.8205      0.00000
    457       8.8479      0.00000
    458       8.8654      0.00000
    459       8.8873      0.00000
    460       8.9162      0.00000
    461       8.9211      0.00000
    462       8.9686      0.00000
    463       8.9874      0.00000
    464       9.0002      0.00000
    465       9.0177      0.00000
    466       9.0540      0.00000
    467       9.0786      0.00000
    468       9.0880      0.00000
    469       9.1094      0.00000
    470       9.1219      0.00000
    471       9.1494      0.00000
    472       9.1517      0.00000
    473       9.1606      0.00000
    474       9.1720      0.00000
    475       9.2025      0.00000
    476       9.2123      0.00000
    477       9.2423      0.00000
    478       9.2525      0.00000
    479       9.2620      0.00000
    480       9.2793      0.00000
    481       9.2888      0.00000
    482       9.2909      0.00000
    483       9.3061      0.00000
    484       9.3276      0.00000
    485       9.3449      0.00000
    486       9.3587      0.00000
    487       9.3631      0.00000
    488       9.3813      0.00000
    489       9.3912      0.00000
    490       9.4085      0.00000
    491       9.4300      0.00000
    492       9.4381      0.00000
    493       9.4470      0.00000
    494       9.4655      0.00000
    495       9.4977      0.00000
    496       9.5020      0.00000
    497       9.5197      0.00000
    498       9.5379      0.00000
    499       9.5427      0.00000
    500       9.5665      0.00000
    501       9.5760      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5969      0.00000
    505       9.6165      0.00000
    506       9.6316      0.00000
    507       9.6474      0.00000
    508       9.6593      0.00000
    509       9.6702      0.00000
    510       9.6768      0.00000
    511       9.6915      0.00000
    512       9.7031      0.00000
    513       9.7109      0.00000
    514       9.7362      0.00000
    515       9.7502      0.00000
    516       9.7601      0.00000
    517       9.7923      0.00000
    518       9.8093      0.00000
    519       9.8194      0.00000
    520       9.8320      0.00000
    521       9.8507      0.00000
    522       9.8683      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3682      2.00000
      2     -36.2192      2.00000
      3     -36.1961      2.00000
      4     -36.1620      2.00000
      5     -36.1468      2.00000
      6     -36.0859      2.00000
      7     -36.0613      2.00000
      8     -36.0270      2.00000
      9     -35.9755      2.00000
     10     -35.9556      2.00000
     11     -35.9193      2.00000
     12     -35.8774      2.00000
     13     -35.8535      2.00000
     14     -35.8436      2.00000
     15     -35.8219      2.00000
     16     -35.8136      2.00000
     17     -35.7597      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6604      2.00000
     21     -35.6493      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5041      2.00000
     26     -35.5012      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4431      2.00000
     31     -18.6529      2.00000
     32     -18.5394      2.00000
     33     -18.5314      2.00000
     34     -18.4251      2.00000
     35     -18.3790      2.00000
     36     -18.3196      2.00000
     37     -18.2569      2.00000
     38     -18.2510      2.00000
     39     -18.1978      2.00000
     40     -18.1672      2.00000
     41     -18.0975      2.00000
     42     -18.0841      2.00000
     43     -18.0654      2.00000
     44     -18.0556      2.00000
     45     -18.0288      2.00000
     46     -18.0032      2.00000
     47     -17.9762      2.00000
     48     -17.9274      2.00000
     49     -17.8653      2.00000
     50     -17.6052      2.00000
     51     -17.5745      2.00000
     52     -17.5172      2.00000
     53     -17.4985      2.00000
     54     -17.4442      2.00000
     55     -17.4233      2.00000
     56     -17.4133      2.00000
     57     -17.4075      2.00000
     58     -17.3615      2.00000
     59     -17.3564      2.00000
     60     -17.3272      2.00000
     61     -17.3174      2.00000
     62     -17.2945      2.00000
     63     -17.2639      2.00000
     64     -17.2530      2.00000
     65     -17.2367      2.00000
     66     -17.2210      2.00000
     67     -17.2132      2.00000
     68     -17.2063      2.00000
     69     -17.1983      2.00000
     70     -17.1630      2.00000
     71     -17.1514      2.00000
     72     -17.1425      2.00000
     73     -17.1354      2.00000
     74     -17.1217      2.00000
     75     -17.1192      2.00000
     76     -17.1098      2.00000
     77     -17.0955      2.00000
     78     -17.0897      2.00000
     79     -17.0760      2.00000
     80     -17.0672      2.00000
     81     -17.0444      2.00000
     82     -17.0390      2.00000
     83     -17.0311      2.00000
     84     -17.0187      2.00000
     85     -17.0054      2.00000
     86     -17.0002      2.00000
     87     -16.9915      2.00000
     88     -16.9803      2.00000
     89     -16.9680      2.00000
     90     -16.9640      2.00000
     91     -16.9482      2.00000
     92     -16.9463      2.00000
     93     -16.9337      2.00000
     94     -16.9255      2.00000
     95     -16.9133      2.00000
     96     -16.8956      2.00000
     97     -16.8913      2.00000
     98     -16.8850      2.00000
     99     -16.8733      2.00000
    100     -16.8534      2.00000
    101     -16.8435      2.00000
    102     -16.8418      2.00000
    103     -16.8366      2.00000
    104     -16.8269      2.00000
    105     -16.8163      2.00000
    106     -16.8108      2.00000
    107     -16.7970      2.00000
    108     -16.7730      2.00000
    109     -16.7666      2.00000
    110     -16.7534      2.00000
    111     -16.7486      2.00000
    112     -16.7430      2.00000
    113     -16.7328      2.00000
    114     -16.7210      2.00000
    115     -16.7148      2.00000
    116     -16.7096      2.00000
    117     -16.7037      2.00000
    118     -16.6939      2.00000
    119     -16.6766      2.00000
    120     -16.6525      2.00000
    121     -16.6392      2.00000
    122     -16.6276      2.00000
    123     -16.6161      2.00000
    124     -16.6052      2.00000
    125     -16.5958      2.00000
    126     -16.5917      2.00000
    127     -16.5851      2.00000
    128     -16.5680      2.00000
    129     -16.5552      2.00000
    130     -16.5529      2.00000
    131     -16.5367      2.00000
    132     -16.5139      2.00000
    133     -16.4931      2.00000
    134     -16.4706      2.00000
    135     -16.4432      2.00000
    136     -16.4104      2.00000
    137     -16.3996      2.00000
    138     -16.3851      2.00000
    139     -16.3557      2.00000
    140     -15.7272      2.00000
    141     -15.6796      2.00000
    142     -15.6662      2.00000
    143     -15.6108      2.00000
    144     -15.5540      2.00000
    145     -15.5067      2.00000
    146     -15.4916      2.00000
    147     -15.4881      2.00000
    148     -15.4483      2.00000
    149     -15.4327      2.00000
    150     -15.4267      2.00000
    151     -15.3863      2.00000
    152     -15.3613      2.00000
    153     -15.3586      2.00000
    154     -15.3441      2.00000
    155     -15.3346      2.00000
    156     -15.3142      2.00000
    157     -15.2844      2.00000
    158     -15.2774      2.00000
    159     -15.2624      2.00000
    160     -15.2291      2.00000
    161     -15.2146      2.00000
    162     -15.2123      2.00000
    163     -15.1938      2.00000
    164     -15.1875      2.00000
    165     -15.1841      2.00000
    166     -15.1614      2.00000
    167     -15.1534      2.00000
    168     -15.1437      2.00000
    169     -15.1229      2.00000
    170     -15.1162      2.00000
    171     -15.1069      2.00000
    172     -15.0849      2.00000
    173     -15.0665      2.00000
    174     -15.0631      2.00000
    175     -15.0572      2.00000
    176     -15.0557      2.00000
    177     -15.0168      2.00000
    178     -15.0151      2.00000
    179     -15.0071      2.00000
    180     -14.9770      2.00000
    181     -14.9666      2.00000
    182     -14.9535      2.00000
    183     -14.9436      2.00000
    184     -14.9219      2.00000
    185     -14.9034      2.00000
    186     -14.9022      2.00000
    187     -14.8801      2.00000
    188     -14.8612      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8033      2.00000
    192     -14.7819      2.00000
    193     -14.7726      2.00000
    194     -14.7456      2.00000
    195     -14.6426      2.00000
    196     -14.6318      2.00000
    197     -14.5260      2.00000
    198     -14.4751      2.00000
    199      -6.1966      2.00000
    200      -5.3657      2.00000
    201      -5.2761      2.00000
    202      -5.2109      2.00000
    203      -5.1309      2.00000
    204      -5.0459      2.00000
    205      -5.0197      2.00000
    206      -4.9976      2.00000
    207      -4.9459      2.00000
    208      -4.9199      2.00000
    209      -4.9100      2.00000
    210      -4.8183      2.00000
    211      -4.8026      2.00000
    212      -4.7802      2.00000
    213      -4.7089      2.00000
    214      -4.6877      2.00000
    215      -4.6690      2.00000
    216      -4.6178      2.00000
    217      -4.5489      2.00000
    218      -3.5582      2.00000
    219      -3.4033      2.00000
    220      -3.2914      2.00000
    221      -3.2576      2.00000
    222      -3.1880      2.00000
    223      -3.1512      2.00000
    224      -3.1347      2.00000
    225      -3.1117      2.00000
    226      -3.0727      2.00000
    227      -3.0371      2.00000
    228      -3.0105      2.00000
    229      -2.9776      2.00000
    230      -2.9681      2.00000
    231      -2.9651      2.00000
    232      -2.9555      2.00000
    233      -2.9175      2.00000
    234      -2.8855      2.00000
    235      -2.8781      2.00000
    236      -2.8318      2.00000
    237      -2.8072      2.00000
    238      -2.7940      2.00000
    239      -2.7685      2.00000
    240      -2.7580      2.00000
    241      -2.7410      2.00000
    242      -2.7227      2.00000
    243      -2.7151      2.00000
    244      -2.7054      2.00000
    245      -2.6885      2.00000
    246      -2.6832      2.00000
    247      -2.6613      2.00000
    248      -2.6401      2.00000
    249      -2.6283      2.00000
    250      -2.5989      2.00000
    251      -2.5827      2.00000
    252      -2.5517      2.00000
    253      -2.5377      2.00000
    254      -2.5307      2.00000
    255      -2.5069      2.00000
    256      -2.4966      2.00000
    257      -2.4857      2.00000
    258      -2.4522      2.00000
    259      -2.4193      2.00000
    260      -2.4022      2.00000
    261      -2.3880      2.00000
    262      -2.3696      2.00000
    263      -2.3665      2.00000
    264      -2.3337      2.00000
    265      -2.2951      2.00000
    266      -2.2838      2.00000
    267      -2.2780      2.00000
    268      -2.2359      2.00000
    269      -2.2261      2.00000
    270      -2.2169      2.00000
    271      -2.1742      2.00000
    272      -2.1461      2.00000
    273      -2.1236      2.00000
    274      -2.1014      2.00000
    275      -2.0666      2.00000
    276      -1.9476      2.00000
    277      -1.6341      2.00000
    278      -1.2411      2.00000
    279      -1.1895      2.00000
    280      -1.1070      2.00000
    281      -1.0830      2.00000
    282      -1.0217      2.00000
    283      -0.9638      2.00000
    284      -0.9456      2.00000
    285      -0.9240      2.00000
    286      -0.8665      2.00000
    287      -0.8473      2.00000
    288      -0.8159      2.00000
    289      -0.8099      2.00000
    290      -0.7870      2.00000
    291      -0.7652      2.00000
    292      -0.7356      2.00000
    293      -0.7219      2.00000
    294      -0.7089      2.00000
    295      -0.6931      2.00000
    296      -0.6815      2.00000
    297      -0.6447      2.00000
    298      -0.6203      2.00000
    299      -0.6183      2.00000
    300      -0.6044      2.00000
    301      -0.5764      2.00000
    302      -0.5665      2.00000
    303      -0.5556      2.00000
    304      -0.5293      2.00000
    305      -0.5252      2.00000
    306      -0.4883      2.00000
    307      -0.4697      2.00000
    308      -0.4649      2.00000
    309      -0.4574      2.00000
    310      -0.4302      2.00000
    311      -0.4103      2.00000
    312      -0.4023      2.00000
    313      -0.3676      2.00000
    314      -0.3634      2.00000
    315      -0.3506      2.00000
    316      -0.3335      2.00000
    317      -0.3225      2.00000
    318      -0.3144      2.00000
    319      -0.2975      2.00000
    320      -0.2786      2.00000
    321      -0.2754      2.00000
    322      -0.2440      2.00000
    323      -0.2410      2.00000
    324      -0.2381      2.00000
    325      -0.2172      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1555      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1314      2.00000
    332      -0.1165      2.00000
    333      -0.0729      2.00000
    334      -0.0594      2.00000
    335      -0.0356      2.00000
    336      -0.0209      2.00000
    337      -0.0040      2.00000
    338       0.0007      2.00000
    339       0.0270      2.00000
    340       0.0416      2.00000
    341       0.0614      2.00000
    342       0.0758      2.00000
    343       0.0880      2.00000
    344       0.1275      2.00000
    345       0.1576      2.00000
    346       0.1752      2.00000
    347       0.1777      2.00000
    348       0.2062      2.00000
    349       0.2231      2.00000
    350       0.2382      2.00000
    351       0.2541      2.00000
    352       0.2725      2.00000
    353       0.3020      2.00000
    354       0.3206      2.00000
    355       0.3304      2.00000
    356       0.3659      2.00000
    357       0.3918      2.00000
    358       0.4159      2.00000
    359       0.4392      2.00000
    360       0.4621      2.00000
    361       0.4832      2.00000
    362       0.5078      2.00000
    363       0.5320      2.00000
    364       0.5670      2.00000
    365       0.6240      2.00000
    366       0.6748      2.00000
    367       0.6853      2.00000
    368       0.7061      2.00000
    369       0.7085      2.00000
    370       0.7699      2.00000
    371       0.8249      2.00000
    372       0.8758      2.00000
    373       0.9251      2.00000
    374       0.9635      2.00000
    375       0.9909      2.00000
    376       1.0117      2.00000
    377       1.0424      2.00000
    378       1.0582      2.00000
    379       1.0787      2.00000
    380       1.0863      2.00000
    381       1.1159      2.00000
    382       1.1199      2.00000
    383       1.1370      2.00000
    384       1.1628      2.00000
    385       1.1867      2.00000
    386       1.1974      2.00000
    387       1.2151      2.00000
    388       1.2344      2.00000
    389       1.2567      2.00000
    390       1.2625      2.00000
    391       1.2739      2.00000
    392       1.2849      2.00000
    393       1.2915      2.00000
    394       1.3149      2.00000
    395       1.3274      2.00000
    396       1.3382      2.00000
    397       1.3573      2.00000
    398       1.3728      2.00000
    399       1.3971      2.00000
    400       1.4000      2.00000
    401       1.4083      2.00000
    402       1.4195      2.00000
    403       1.4311      2.00000
    404       1.4425      2.00000
    405       1.4626      2.00000
    406       1.4730      2.00000
    407       1.4774      2.00000
    408       1.4862      2.00000
    409       1.4954      2.00000
    410       1.5034      2.00000
    411       1.5442      2.00000
    412       1.5548      2.00000
    413       1.5726      2.00000
    414       1.5840      2.00000
    415       1.5982      2.00000
    416       1.6162      2.00000
    417       1.6270      2.00000
    418       1.6691      2.00000
    419       1.6776      2.00000
    420       1.7122      2.00000
    421       1.7273      2.00000
    422       1.7318      2.00000
    423       1.7437      2.00000
    424       1.7572      2.00000
    425       1.7729      2.00000
    426       1.7990      2.00000
    427       1.8282      2.00000
    428       1.8835      2.00000
    429       1.9162      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0289      2.00000
    433       7.6373      0.00000
    434       7.9541      0.00000
    435       8.0703      0.00000
    436       8.1181      0.00000
    437       8.1592      0.00000
    438       8.1950      0.00000
    439       8.3075      0.00000
    440       8.3935      0.00000
    441       8.4018      0.00000
    442       8.4379      0.00000
    443       8.4672      0.00000
    444       8.4893      0.00000
    445       8.5239      0.00000
    446       8.5719      0.00000
    447       8.6100      0.00000
    448       8.6157      0.00000
    449       8.6476      0.00000
    450       8.7064      0.00000
    451       8.7375      0.00000
    452       8.7722      0.00000
    453       8.7878      0.00000
    454       8.7997      0.00000
    455       8.8146      0.00000
    456       8.8309      0.00000
    457       8.8543      0.00000
    458       8.9017      0.00000
    459       8.9159      0.00000
    460       8.9179      0.00000
    461       8.9469      0.00000
    462       8.9541      0.00000
    463       8.9759      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0448      0.00000
    467       9.0701      0.00000
    468       9.0789      0.00000
    469       9.1033      0.00000
    470       9.1170      0.00000
    471       9.1251      0.00000
    472       9.1401      0.00000
    473       9.1608      0.00000
    474       9.1808      0.00000
    475       9.1943      0.00000
    476       9.2047      0.00000
    477       9.2403      0.00000
    478       9.2432      0.00000
    479       9.2561      0.00000
    480       9.2826      0.00000
    481       9.2858      0.00000
    482       9.2975      0.00000
    483       9.3152      0.00000
    484       9.3302      0.00000
    485       9.3393      0.00000
    486       9.3460      0.00000
    487       9.3597      0.00000
    488       9.3764      0.00000
    489       9.3839      0.00000
    490       9.4062      0.00000
    491       9.4267      0.00000
    492       9.4513      0.00000
    493       9.4593      0.00000
    494       9.4682      0.00000
    495       9.4844      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5271      0.00000
    499       9.5439      0.00000
    500       9.5507      0.00000
    501       9.5715      0.00000
    502       9.5808      0.00000
    503       9.5861      0.00000
    504       9.5959      0.00000
    505       9.6137      0.00000
    506       9.6228      0.00000
    507       9.6410      0.00000
    508       9.6530      0.00000
    509       9.6541      0.00000
    510       9.6728      0.00000
    511       9.6842      0.00000
    512       9.6932      0.00000
    513       9.7136      0.00000
    514       9.7334      0.00000
    515       9.7557      0.00000
    516       9.7745      0.00000
    517       9.7909      0.00000
    518       9.7950      0.00000
    519       9.8020      0.00000
    520       9.8375      0.00000
    521       9.8527      0.00000
    522       9.8560      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3682      2.00000
      2     -36.2192      2.00000
      3     -36.1961      2.00000
      4     -36.1620      2.00000
      5     -36.1468      2.00000
      6     -36.0859      2.00000
      7     -36.0613      2.00000
      8     -36.0270      2.00000
      9     -35.9754      2.00000
     10     -35.9556      2.00000
     11     -35.9193      2.00000
     12     -35.8774      2.00000
     13     -35.8535      2.00000
     14     -35.8436      2.00000
     15     -35.8219      2.00000
     16     -35.8136      2.00000
     17     -35.7597      2.00000
     18     -35.7367      2.00000
     19     -35.6859      2.00000
     20     -35.6604      2.00000
     21     -35.6493      2.00000
     22     -35.5899      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5041      2.00000
     26     -35.5012      2.00000
     27     -35.4925      2.00000
     28     -35.4726      2.00000
     29     -35.4462      2.00000
     30     -35.4431      2.00000
     31     -18.6409      2.00000
     32     -18.5454      2.00000
     33     -18.5266      2.00000
     34     -18.4406      2.00000
     35     -18.3484      2.00000
     36     -18.3207      2.00000
     37     -18.2692      2.00000
     38     -18.2400      2.00000
     39     -18.2017      2.00000
     40     -18.1692      2.00000
     41     -18.1173      2.00000
     42     -18.0845      2.00000
     43     -18.0822      2.00000
     44     -18.0604      2.00000
     45     -18.0296      2.00000
     46     -18.0011      2.00000
     47     -17.9809      2.00000
     48     -17.9272      2.00000
     49     -17.8631      2.00000
     50     -17.6225      2.00000
     51     -17.5414      2.00000
     52     -17.5055      2.00000
     53     -17.4934      2.00000
     54     -17.4832      2.00000
     55     -17.4511      2.00000
     56     -17.3911      2.00000
     57     -17.3712      2.00000
     58     -17.3448      2.00000
     59     -17.3326      2.00000
     60     -17.3220      2.00000
     61     -17.3030      2.00000
     62     -17.2926      2.00000
     63     -17.2788      2.00000
     64     -17.2690      2.00000
     65     -17.2443      2.00000
     66     -17.2350      2.00000
     67     -17.2125      2.00000
     68     -17.2077      2.00000
     69     -17.1935      2.00000
     70     -17.1714      2.00000
     71     -17.1638      2.00000
     72     -17.1434      2.00000
     73     -17.1340      2.00000
     74     -17.1257      2.00000
     75     -17.1118      2.00000
     76     -17.1109      2.00000
     77     -17.0970      2.00000
     78     -17.0768      2.00000
     79     -17.0736      2.00000
     80     -17.0603      2.00000
     81     -17.0524      2.00000
     82     -17.0391      2.00000
     83     -17.0362      2.00000
     84     -17.0183      2.00000
     85     -17.0099      2.00000
     86     -16.9922      2.00000
     87     -16.9851      2.00000
     88     -16.9770      2.00000
     89     -16.9683      2.00000
     90     -16.9622      2.00000
     91     -16.9587      2.00000
     92     -16.9447      2.00000
     93     -16.9401      2.00000
     94     -16.9235      2.00000
     95     -16.9087      2.00000
     96     -16.8998      2.00000
     97     -16.8877      2.00000
     98     -16.8835      2.00000
     99     -16.8717      2.00000
    100     -16.8623      2.00000
    101     -16.8503      2.00000
    102     -16.8437      2.00000
    103     -16.8321      2.00000
    104     -16.8259      2.00000
    105     -16.8203      2.00000
    106     -16.8142      2.00000
    107     -16.7875      2.00000
    108     -16.7743      2.00000
    109     -16.7651      2.00000
    110     -16.7569      2.00000
    111     -16.7456      2.00000
    112     -16.7431      2.00000
    113     -16.7299      2.00000
    114     -16.7219      2.00000
    115     -16.7165      2.00000
    116     -16.7138      2.00000
    117     -16.7084      2.00000
    118     -16.6889      2.00000
    119     -16.6700      2.00000
    120     -16.6414      2.00000
    121     -16.6396      2.00000
    122     -16.6309      2.00000
    123     -16.6173      2.00000
    124     -16.6078      2.00000
    125     -16.5990      2.00000
    126     -16.5876      2.00000
    127     -16.5861      2.00000
    128     -16.5752      2.00000
    129     -16.5532      2.00000
    130     -16.5490      2.00000
    131     -16.5401      2.00000
    132     -16.5171      2.00000
    133     -16.4872      2.00000
    134     -16.4689      2.00000
    135     -16.4486      2.00000
    136     -16.4127      2.00000
    137     -16.3991      2.00000
    138     -16.3810      2.00000
    139     -16.3575      2.00000
    140     -15.7558      2.00000
    141     -15.6773      2.00000
    142     -15.6422      2.00000
    143     -15.6023      2.00000
    144     -15.5566      2.00000
    145     -15.5091      2.00000
    146     -15.4935      2.00000
    147     -15.4844      2.00000
    148     -15.4559      2.00000
    149     -15.4383      2.00000
    150     -15.4044      2.00000
    151     -15.3783      2.00000
    152     -15.3601      2.00000
    153     -15.3470      2.00000
    154     -15.3429      2.00000
    155     -15.3364      2.00000
    156     -15.3158      2.00000
    157     -15.2887      2.00000
    158     -15.2702      2.00000
    159     -15.2600      2.00000
    160     -15.2423      2.00000
    161     -15.2264      2.00000
    162     -15.2133      2.00000
    163     -15.1931      2.00000
    164     -15.1913      2.00000
    165     -15.1862      2.00000
    166     -15.1588      2.00000
    167     -15.1480      2.00000
    168     -15.1451      2.00000
    169     -15.1340      2.00000
    170     -15.1232      2.00000
    171     -15.0966      2.00000
    172     -15.0852      2.00000
    173     -15.0726      2.00000
    174     -15.0612      2.00000
    175     -15.0556      2.00000
    176     -15.0538      2.00000
    177     -15.0209      2.00000
    178     -15.0160      2.00000
    179     -15.0110      2.00000
    180     -14.9770      2.00000
    181     -14.9713      2.00000
    182     -14.9521      2.00000
    183     -14.9375      2.00000
    184     -14.9274      2.00000
    185     -14.9004      2.00000
    186     -14.8970      2.00000
    187     -14.8842      2.00000
    188     -14.8647      2.00000
    189     -14.8425      2.00000
    190     -14.8396      2.00000
    191     -14.8055      2.00000
    192     -14.7804      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6417      2.00000
    196     -14.6314      2.00000
    197     -14.5257      2.00000
    198     -14.4751      2.00000
    199      -6.1899      2.00000
    200      -5.3943      2.00000
    201      -5.2712      2.00000
    202      -5.1770      2.00000
    203      -5.1442      2.00000
    204      -5.0434      2.00000
    205      -5.0152      2.00000
    206      -5.0049      2.00000
    207      -4.9493      2.00000
    208      -4.9204      2.00000
    209      -4.9067      2.00000
    210      -4.8215      2.00000
    211      -4.7952      2.00000
    212      -4.7905      2.00000
    213      -4.7083      2.00000
    214      -4.6908      2.00000
    215      -4.6645      2.00000
    216      -4.6155      2.00000
    217      -4.5483      2.00000
    218      -3.5255      2.00000
    219      -3.3806      2.00000
    220      -3.2994      2.00000
    221      -3.2585      2.00000
    222      -3.1805      2.00000
    223      -3.1502      2.00000
    224      -3.1131      2.00000
    225      -3.0918      2.00000
    226      -3.0666      2.00000
    227      -3.0371      2.00000
    228      -3.0143      2.00000
    229      -2.9997      2.00000
    230      -2.9820      2.00000
    231      -2.9782      2.00000
    232      -2.9498      2.00000
    233      -2.9268      2.00000
    234      -2.8770      2.00000
    235      -2.8603      2.00000
    236      -2.8169      2.00000
    237      -2.8073      2.00000
    238      -2.7727      2.00000
    239      -2.7602      2.00000
    240      -2.7549      2.00000
    241      -2.7412      2.00000
    242      -2.7308      2.00000
    243      -2.7225      2.00000
    244      -2.6946      2.00000
    245      -2.6849      2.00000
    246      -2.6784      2.00000
    247      -2.6509      2.00000
    248      -2.6403      2.00000
    249      -2.6233      2.00000
    250      -2.5934      2.00000
    251      -2.5893      2.00000
    252      -2.5812      2.00000
    253      -2.5504      2.00000
    254      -2.5305      2.00000
    255      -2.5272      2.00000
    256      -2.5124      2.00000
    257      -2.4879      2.00000
    258      -2.4497      2.00000
    259      -2.4294      2.00000
    260      -2.4238      2.00000
    261      -2.4054      2.00000
    262      -2.3843      2.00000
    263      -2.3647      2.00000
    264      -2.3376      2.00000
    265      -2.3265      2.00000
    266      -2.2864      2.00000
    267      -2.2743      2.00000
    268      -2.2450      2.00000
    269      -2.2211      2.00000
    270      -2.2171      2.00000
    271      -2.1789      2.00000
    272      -2.1463      2.00000
    273      -2.1269      2.00000
    274      -2.0971      2.00000
    275      -2.0623      2.00000
    276      -1.9491      2.00000
    277      -1.6338      2.00000
    278      -1.3567      2.00000
    279      -1.2038      2.00000
    280      -1.0934      2.00000
    281      -1.0452      2.00000
    282      -1.0122      2.00000
    283      -0.9833      2.00000
    284      -0.9372      2.00000
    285      -0.9140      2.00000
    286      -0.8556      2.00000
    287      -0.8297      2.00000
    288      -0.8194      2.00000
    289      -0.7928      2.00000
    290      -0.7734      2.00000
    291      -0.7538      2.00000
    292      -0.7381      2.00000
    293      -0.7261      2.00000
    294      -0.7020      2.00000
    295      -0.6835      2.00000
    296      -0.6710      2.00000
    297      -0.6467      2.00000
    298      -0.6413      2.00000
    299      -0.6210      2.00000
    300      -0.6026      2.00000
    301      -0.6000      2.00000
    302      -0.5812      2.00000
    303      -0.5546      2.00000
    304      -0.5356      2.00000
    305      -0.5071      2.00000
    306      -0.4942      2.00000
    307      -0.4707      2.00000
    308      -0.4576      2.00000
    309      -0.4449      2.00000
    310      -0.4396      2.00000
    311      -0.4037      2.00000
    312      -0.3903      2.00000
    313      -0.3648      2.00000
    314      -0.3505      2.00000
    315      -0.3463      2.00000
    316      -0.3297      2.00000
    317      -0.3185      2.00000
    318      -0.3132      2.00000
    319      -0.2994      2.00000
    320      -0.2844      2.00000
    321      -0.2640      2.00000
    322      -0.2470      2.00000
    323      -0.2339      2.00000
    324      -0.2224      2.00000
    325      -0.2184      2.00000
    326      -0.1948      2.00000
    327      -0.1781      2.00000
    328      -0.1617      2.00000
    329      -0.1391      2.00000
    330      -0.1341      2.00000
    331      -0.1204      2.00000
    332      -0.1020      2.00000
    333      -0.0873      2.00000
    334      -0.0691      2.00000
    335      -0.0395      2.00000
    336      -0.0209      2.00000
    337      -0.0119      2.00000
    338       0.0024      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0614      2.00000
    342       0.0911      2.00000
    343       0.0983      2.00000
    344       0.1219      2.00000
    345       0.1472      2.00000
    346       0.1806      2.00000
    347       0.1906      2.00000
    348       0.2019      2.00000
    349       0.2159      2.00000
    350       0.2386      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2982      2.00000
    354       0.3242      2.00000
    355       0.3303      2.00000
    356       0.3711      2.00000
    357       0.3905      2.00000
    358       0.4186      2.00000
    359       0.4360      2.00000
    360       0.4656      2.00000
    361       0.4831      2.00000
    362       0.5101      2.00000
    363       0.5316      2.00000
    364       0.5649      2.00000
    365       0.6226      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7035      2.00000
    369       0.7167      2.00000
    370       0.7945      2.00000
    371       0.8496      2.00000
    372       0.8878      2.00000
    373       0.9208      2.00000
    374       0.9334      2.00000
    375       0.9694      2.00000
    376       1.0034      2.00000
    377       1.0515      2.00000
    378       1.0743      2.00000
    379       1.0891      2.00000
    380       1.0937      2.00000
    381       1.0962      2.00000
    382       1.1128      2.00000
    383       1.1205      2.00000
    384       1.1457      2.00000
    385       1.1893      2.00000
    386       1.1946      2.00000
    387       1.2174      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2673      2.00000
    391       1.2738      2.00000
    392       1.2879      2.00000
    393       1.3063      2.00000
    394       1.3217      2.00000
    395       1.3267      2.00000
    396       1.3290      2.00000
    397       1.3448      2.00000
    398       1.3627      2.00000
    399       1.3862      2.00000
    400       1.3969      2.00000
    401       1.4059      2.00000
    402       1.4095      2.00000
    403       1.4353      2.00000
    404       1.4424      2.00000
    405       1.4669      2.00000
    406       1.4745      2.00000
    407       1.4825      2.00000
    408       1.4867      2.00000
    409       1.5074      2.00000
    410       1.5149      2.00000
    411       1.5567      2.00000
    412       1.5640      2.00000
    413       1.5746      2.00000
    414       1.5860      2.00000
    415       1.5959      2.00000
    416       1.6184      2.00000
    417       1.6284      2.00000
    418       1.6466      2.00000
    419       1.6787      2.00000
    420       1.7082      2.00000
    421       1.7164      2.00000
    422       1.7301      2.00000
    423       1.7478      2.00000
    424       1.7623      2.00000
    425       1.7726      2.00000
    426       1.7974      2.00000
    427       1.8236      2.00000
    428       1.8878      2.00000
    429       1.9195      2.00000
    430       1.9351      2.00000
    431       1.9961      2.00000
    432       2.0259      2.00000
    433       7.5775      0.00000
    434       7.9534      0.00000
    435       8.0347      0.00000
    436       8.1135      0.00000
    437       8.1486      0.00000
    438       8.1737      0.00000
    439       8.3372      0.00000
    440       8.3589      0.00000
    441       8.4078      0.00000
    442       8.4266      0.00000
    443       8.4933      0.00000
    444       8.5111      0.00000
    445       8.5326      0.00000
    446       8.5776      0.00000
    447       8.6365      0.00000
    448       8.6484      0.00000
    449       8.6635      0.00000
    450       8.6734      0.00000
    451       8.7390      0.00000
    452       8.7508      0.00000
    453       8.7649      0.00000
    454       8.8003      0.00000
    455       8.8236      0.00000
    456       8.8277      0.00000
    457       8.8498      0.00000
    458       8.8730      0.00000
    459       8.9168      0.00000
    460       8.9254      0.00000
    461       8.9521      0.00000
    462       8.9765      0.00000
    463       8.9855      0.00000
    464       9.0052      0.00000
    465       9.0240      0.00000
    466       9.0448      0.00000
    467       9.0621      0.00000
    468       9.0955      0.00000
    469       9.0979      0.00000
    470       9.1230      0.00000
    471       9.1420      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1855      0.00000
    475       9.1960      0.00000
    476       9.2186      0.00000
    477       9.2304      0.00000
    478       9.2429      0.00000
    479       9.2653      0.00000
    480       9.2809      0.00000
    481       9.2897      0.00000
    482       9.2963      0.00000
    483       9.3061      0.00000
    484       9.3215      0.00000
    485       9.3316      0.00000
    486       9.3558      0.00000
    487       9.3706      0.00000
    488       9.3766      0.00000
    489       9.4019      0.00000
    490       9.4247      0.00000
    491       9.4268      0.00000
    492       9.4347      0.00000
    493       9.4500      0.00000
    494       9.4668      0.00000
    495       9.4842      0.00000
    496       9.5018      0.00000
    497       9.5238      0.00000
    498       9.5342      0.00000
    499       9.5489      0.00000
    500       9.5636      0.00000
    501       9.5665      0.00000
    502       9.5732      0.00000
    503       9.5877      0.00000
    504       9.6088      0.00000
    505       9.6140      0.00000
    506       9.6344      0.00000
    507       9.6577      0.00000
    508       9.6649      0.00000
    509       9.6726      0.00000
    510       9.6813      0.00000
    511       9.7006      0.00000
    512       9.7209      0.00000
    513       9.7307      0.00000
    514       9.7427      0.00000
    515       9.7455      0.00000
    516       9.7631      0.00000
    517       9.7755      0.00000
    518       9.8018      0.00000
    519       9.8161      0.00000
    520       9.8363      0.00000
    521       9.8496      0.00000
    522       9.8505      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.31356-16737.57151-15832.59472    29.95223    22.80484     6.52277
  Hartree  5547.88388  5651.04377  6121.55741    10.71792    18.81363     6.78582
  E(xc)   -4053.92674 -4053.10511 -4048.89699     0.22277     0.13415     0.03158
  Local   -1860.45535 -2161.15867 -3502.91000   -29.54855   -44.13028   -14.19794
  n-local -2182.68807 -2181.15955 -2199.57206     1.04310     0.18104     0.31265
  augment  1164.26905  1162.44160  1166.38923    -0.88950     0.21520     0.02644
  Kinetic 15136.76581 15103.95876 15082.24630   -15.98891     2.00898     0.21498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.56150   -51.64724   -49.87734    -4.49095     0.02756    -0.30370
  in kB     -47.48698   -50.50445   -48.77370    -4.39158     0.02695    -0.29698
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.418E+01 0.100E+03   -.112E+03 0.528E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.134E-03 0.227E-03 -.778E-04
   0.102E+03 0.293E+01 0.106E+03   -.121E+03 0.429E+01 -.133E+03   0.196E+02 -.723E+01 0.268E+02   -.351E-03 0.112E-03 -.152E-03
   0.105E+03 0.723E+01 0.901E+02   -.122E+03 0.246E+01 -.116E+03   0.170E+02 -.968E+01 0.264E+02   -.135E-03 0.455E-04 0.324E-03
   -.909E+02 0.148E+01 -.961E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.298E-03 0.224E-03 0.644E-04
   -.108E+03 -.706E+01 -.111E+03   0.126E+03 -.163E+01 0.139E+03   -.176E+02 0.869E+01 -.282E+02   0.334E-04 0.206E-03 -.166E-03
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.917E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.484E-04 0.824E-04 0.136E-04
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.675E+00 0.199E+02 0.267E+02   0.122E-03 0.158E-03 0.150E-03
   -.650E+02 0.859E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.336E+01 0.210E+02 0.267E+02   0.628E-03 0.133E-03 0.381E-03
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.233E-01 0.207E+02 0.248E+02   0.201E-04 -.305E-03 0.386E-03
   0.458E+02 -.772E+02 -.891E+02   -.442E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   0.123E-03 0.147E-03 0.154E-03
   0.703E+02 -.910E+02 -.110E+03   -.732E+02 0.112E+03 0.137E+03   0.291E+01 -.207E+02 -.273E+02   -.224E-03 -.162E-03 -.202E-03
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.818E+00 -.198E+02 -.273E+02   -.277E-04 0.213E-03 0.623E-04
   -.424E+02 -.834E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.630E-04 0.160E-03 -.793E-04
   -.440E+02 -.900E+02 0.102E+03   0.615E+02 0.102E+03 -.129E+03   -.175E+02 -.117E+02 0.268E+02   0.211E-03 -.483E-03 -.466E-03
   -.507E+02 -.923E+02 0.972E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   -.128E-03 0.336E-03 0.292E-03
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.828E+01 -.268E+02   0.182E-03 0.550E-03 0.693E-05
   0.567E+02 0.857E+02 -.118E+03   -.727E+02 -.985E+02 0.143E+03   0.160E+02 0.128E+02 -.249E+02   0.360E-03 -.372E-03 -.522E-03
   0.420E+02 0.774E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.962E+01 -.274E+02   0.105E-03 -.840E-04 -.171E-03
   -.928E+02 -.365E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.934E+01 0.272E+02   0.541E-04 0.405E-03 0.246E-03
   -.890E+02 0.639E+01 0.968E+02   0.106E+03 -.164E+02 -.125E+03   -.175E+02 0.997E+01 0.281E+02   -.153E-02 -.803E-03 -.173E-03
   -.917E+02 -.164E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   0.994E-04 0.225E-03 0.129E-03
   0.874E+02 -.113E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.143E-03 0.241E-03 0.122E-03
   0.851E+02 -.389E+01 -.926E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   -.186E-03 0.910E-05 -.301E-04
   0.878E+02 0.619E+00 -.991E+02   -.105E+03 0.997E+01 0.127E+03   0.174E+02 -.106E+02 -.279E+02   -.235E-04 0.300E-03 0.371E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.528E+00 -.200E+02 0.273E+02   0.310E-03 0.150E-03 -.244E-03
   0.517E+02 -.734E+02 0.928E+02   -.517E+02 0.926E+02 -.121E+03   0.151E-01 -.193E+02 0.284E+02   0.107E-02 -.609E-03 -.191E-03
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.156E+00 -.195E+02 0.267E+02   -.413E-04 -.600E-04 -.596E-05
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   -.351E-04 0.266E-03 0.366E-04
   -.508E+02 0.761E+02 -.841E+02   0.487E+02 -.949E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   0.305E-03 -.191E-03 0.125E-03
   -.454E+02 0.701E+02 -.993E+02   0.447E+02 -.894E+02 0.128E+03   0.661E+00 0.193E+02 -.284E+02   -.437E-03 0.240E-03 0.292E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.128E-03 0.173E-03 0.117E-03
   0.511E+02 0.573E+02 0.914E+02   -.685E+02 -.619E+02 -.120E+03   0.174E+02 0.454E+01 0.288E+02   0.252E-03 0.372E-03 -.588E-03
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.960E+01 0.267E+02   0.423E-04 0.911E-04 -.289E-04
   -.429E+02 -.753E+02 -.102E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.863E+01 -.271E+02   0.201E-03 0.133E-03 0.128E-03
   -.467E+02 -.611E+02 -.107E+03   0.632E+02 0.686E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.260E-04 0.394E-03 -.277E-05
   -.405E+02 -.734E+02 -.984E+02   0.580E+02 0.812E+02 0.127E+03   -.176E+02 -.782E+01 -.283E+02   0.318E-04 -.375E-03 0.138E-03
   -.654E+02 -.238E+02 0.618E+00   0.912E+02 0.429E+02 -.535E+00   -.258E+02 -.191E+02 -.828E-01   0.212E-03 0.166E-03 0.310E-04
   -.672E+02 -.232E+02 0.262E+01   0.928E+02 0.434E+02 -.220E+01   -.256E+02 -.203E+02 -.414E+00   0.104E-03 0.114E-03 0.173E-03
   -.741E+02 -.195E+02 0.993E+01   0.100E+03 0.377E+02 -.105E+02   -.262E+02 -.182E+02 0.555E+00   0.149E-03 -.115E-03 0.298E-03
   0.668E+02 0.234E+02 0.256E+01   -.927E+02 -.420E+02 -.262E+01   0.260E+02 0.187E+02 0.572E-01   0.297E-03 0.112E-03 -.900E-04
   0.781E+02 0.173E+02 -.257E+01   -.102E+03 -.386E+02 0.224E+01   0.240E+02 0.214E+02 0.335E+00   -.148E-03 -.161E-03 -.112E-03
   0.615E+02 0.239E+02 -.583E+00   -.872E+02 -.431E+02 0.961E+00   0.257E+02 0.192E+02 -.378E+00   0.940E-04 0.716E-04 -.316E-05
   0.521E+02 -.410E+02 -.126E+01   -.816E+02 0.537E+02 0.139E+01   0.295E+02 -.127E+02 -.135E+00   0.758E-04 0.205E-03 0.753E-04
   0.534E+02 -.390E+02 0.251E+01   -.832E+02 0.516E+02 -.282E+01   0.298E+02 -.126E+02 0.306E+00   0.132E-03 -.560E-04 -.370E-03
   0.515E+02 -.415E+02 -.580E-01   -.806E+02 0.551E+02 0.917E+00   0.291E+02 -.137E+02 -.858E+00   -.254E-04 0.255E-03 0.370E-03
   -.512E+02 0.447E+02 0.132E+01   0.803E+02 -.575E+02 -.186E+01   -.291E+02 0.128E+02 0.542E+00   0.118E-03 0.220E-03 0.876E-04
   -.559E+02 0.227E+02 -.792E+01   0.863E+02 -.344E+02 0.787E+01   -.303E+02 0.117E+02 0.575E-01   0.227E-03 0.144E-03 -.146E-03
   -.517E+02 0.438E+02 0.145E+01   0.812E+02 -.564E+02 -.135E+01   -.295E+02 0.127E+02 -.978E-01   0.188E-04 0.123E-03 -.126E-03
   0.107E+02 0.666E+02 0.607E-01   -.696E+01 -.985E+02 0.395E-01   -.378E+01 0.319E+02 -.100E+00   0.143E-03 0.282E-03 -.266E-05
   -.559E+01 0.662E+02 -.524E+01   0.110E+02 -.985E+02 0.619E+01   -.536E+01 0.323E+02 -.959E+00   0.813E-05 0.241E-03 -.198E-03
   0.178E+02 0.700E+02 -.414E+01   -.146E+02 -.102E+03 0.515E+01   -.318E+01 0.317E+02 -.101E+01   -.134E-03 -.379E-04 0.308E-03
   -.934E+01 -.682E+02 -.165E+01   0.570E+01 0.100E+03 0.174E+01   0.364E+01 -.319E+02 -.886E-01   0.212E-03 0.459E-03 0.150E-03
   0.128E+02 -.573E+02 -.328E+01   -.196E+02 0.886E+02 0.291E+01   0.683E+01 -.313E+02 0.366E+00   -.197E-03 -.418E-04 -.639E-04
   -.952E+01 -.669E+02 0.332E+01   0.566E+01 0.988E+02 -.335E+01   0.386E+01 -.319E+02 0.346E-01   0.267E-04 0.117E-03 -.481E-06
   -.857E+02 0.131E+02 0.217E+01   0.114E+03 0.172E+01 -.283E+01   -.285E+02 -.148E+02 0.667E+00   0.268E-03 0.306E-03 -.429E-05
   -.786E+02 0.708E+01 0.191E+02   0.106E+03 0.860E+01 -.223E+02   -.276E+02 -.157E+02 0.320E+01   -.336E-03 0.248E-03 -.984E-04
   -.874E+02 0.126E+02 -.373E+01   0.116E+03 0.218E+01 0.382E+01   -.289E+02 -.148E+02 -.904E-01   -.126E-03 -.697E-04 0.398E-04
   0.840E+02 -.136E+02 0.276E+01   -.113E+03 -.126E+01 -.348E+01   0.285E+02 0.149E+02 0.722E+00   0.397E-03 0.459E-03 0.251E-03
   0.702E+02 0.697E+01 0.682E+00   -.969E+02 -.235E+02 -.940E+00   0.267E+02 0.166E+02 0.263E+00   -.862E-03 -.132E-03 0.108E-02
   0.854E+02 -.127E+02 0.681E+01   -.114E+03 -.215E+01 -.761E+01   0.283E+02 0.149E+02 0.799E+00   0.874E-04 0.143E-03 -.425E-04
   0.320E+02 -.810E+02 0.429E+01   -.590E+02 0.983E+02 -.520E+01   0.270E+02 -.172E+02 0.913E+00   0.192E-03 0.766E-05 -.470E-04
   0.415E+02 -.739E+02 0.893E+01   -.692E+02 0.905E+02 -.114E+02   0.277E+02 -.165E+02 0.246E+01   0.420E-03 -.278E-03 0.153E-04
   0.322E+02 -.847E+02 0.522E+01   -.595E+02 0.102E+03 -.607E+01   0.273E+02 -.177E+02 0.856E+00   0.331E-04 0.326E-04 -.739E-04
   -.351E+02 0.833E+02 0.205E+01   0.623E+02 -.101E+03 -.256E+01   -.272E+02 0.176E+02 0.509E+00   0.332E-03 -.638E-04 0.746E-04
   -.565E+02 0.574E+02 -.193E+02   0.847E+02 -.712E+02 0.211E+02   -.282E+02 0.138E+02 -.183E+01   0.173E-03 -.158E-03 0.891E-03
   -.316E+02 0.806E+02 0.255E+01   0.586E+02 -.979E+02 -.268E+01   -.270E+02 0.173E+02 0.127E+00   0.233E-04 -.252E-04 0.108E-04
   0.557E+02 0.674E+02 0.230E+01   -.571E+02 -.995E+02 -.312E+01   0.142E+01 0.321E+02 0.825E+00   0.606E-04 0.280E-03 0.644E-05
   0.574E+02 0.684E+02 0.102E+02   -.593E+02 -.100E+03 -.115E+02   0.192E+01 0.320E+02 0.127E+01   -.666E-04 0.107E-03 0.366E-05
   0.629E+02 0.685E+02 0.989E+01   -.651E+02 -.101E+03 -.114E+02   0.220E+01 0.321E+02 0.150E+01   -.138E-03 0.333E-03 -.264E-03
   -.547E+02 -.671E+02 0.465E+01   0.562E+02 0.991E+02 -.583E+01   -.147E+01 -.320E+02 0.119E+01   0.125E-03 0.365E-03 -.971E-04
   -.451E+02 -.626E+02 -.315E+02   0.459E+02 0.942E+02 0.380E+02   -.787E+00 -.316E+02 -.644E+01   -.214E-03 -.698E-03 0.448E-03
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.993E+02 -.921E+00   -.135E+01 -.320E+02 -.102E+00   0.308E-04 0.396E-04 0.393E-05
   -.138E+00 0.180E+00 0.302E+02   0.105E+00 -.568E-01 -.631E+02   0.332E-01 -.122E+00 0.329E+02   0.703E-04 0.145E-03 0.298E-03
   -.207E+02 -.440E+02 0.320E+02   0.321E+02 0.701E+02 -.473E+02   -.114E+02 -.261E+02 0.154E+02   -.484E-03 -.116E-02 0.637E-03
   -.115E+00 0.170E+01 0.493E+02   -.360E+00 -.219E+01 -.817E+02   0.475E+00 0.496E+00 0.324E+02   -.905E-04 0.237E-05 0.819E-03
   0.382E-01 -.238E+01 0.226E+02   0.327E+00 0.341E+01 -.556E+02   -.364E+00 -.103E+01 0.330E+02   0.166E-03 0.172E-03 -.398E-03
   0.306E+02 0.685E+02 -.517E+02   -.424E+02 -.972E+02 0.665E+02   0.117E+02 0.287E+02 -.148E+02   -.154E-02 -.263E-02 -.296E-02
   0.967E-02 0.279E+00 0.300E+02   -.269E+00 -.553E+00 -.628E+02   0.259E+00 0.274E+00 0.328E+02   -.124E-04 0.580E-04 -.101E-03
   0.106E+03 0.452E+02 0.254E+01   -.104E+03 -.460E+02 -.256E+01   -.194E+01 0.818E+00 0.167E-01   0.252E-04 0.191E-03 -.332E-04
   0.114E+03 0.616E+02 0.139E+02   -.111E+03 -.609E+02 -.141E+02   -.270E+01 -.691E+00 0.230E+00   0.164E-03 0.711E-03 -.149E-04
   0.115E+03 0.347E+02 0.426E+02   -.113E+03 -.360E+02 -.410E+02   -.191E+01 0.132E+01 -.159E+01   0.172E-05 -.454E-04 0.478E-03
   -.105E+03 -.444E+02 -.299E+01   0.104E+03 0.452E+02 0.263E+01   0.189E+01 -.842E+00 0.366E+00   -.541E-04 0.572E-04 -.417E-04
   -.124E+03 -.599E+02 -.818E+01   0.121E+03 0.591E+02 0.920E+01   0.308E+01 0.786E+00 -.101E+01   -.410E-04 -.517E-04 -.128E-03
   -.107E+03 -.484E+02 0.108E+02   0.105E+03 0.491E+02 -.103E+02   0.200E+01 -.730E+00 -.442E+00   0.411E-04 -.343E-04 -.627E-04
   -.965E+02 0.704E+02 0.291E+01   0.962E+02 -.683E+02 -.293E+01   0.330E+00 -.211E+01 0.165E-01   -.630E-04 0.294E-03 -.751E-04
   -.100E+03 0.612E+02 0.543E+01   0.995E+02 -.592E+02 -.616E+01   0.102E+01 -.198E+01 0.731E+00   -.432E-03 -.177E-05 -.105E-03
   -.102E+03 0.713E+02 0.266E+02   0.102E+03 -.692E+02 -.257E+02   0.145E-01 -.201E+01 -.954E+00   -.129E-03 -.212E-04 0.568E-03
   0.932E+02 -.756E+02 -.325E+01   -.929E+02 0.735E+02 0.283E+01   -.262E+00 0.215E+01 0.425E+00   0.163E-04 0.385E-03 0.670E-04
   0.110E+03 -.473E+02 -.174E+02   -.107E+03 0.452E+02 0.175E+02   -.220E+01 0.204E+01 -.118E+00   0.166E-03 -.267E-03 0.171E-05
   0.928E+02 -.689E+02 0.114E+02   -.925E+02 0.668E+02 -.110E+02   -.347E+00 0.207E+01 -.422E+00   0.163E-04 0.252E-03 -.188E-03
   -.103E+02 -.118E+03 0.372E+01   0.865E+01 0.116E+03 -.373E+01   0.160E+01 0.132E+01 0.231E-02   0.537E-04 0.904E-04 0.272E-04
   0.194E+02 -.115E+03 -.193E+01   -.197E+02 0.113E+03 0.113E+01   0.358E+00 0.215E+01 0.803E+00   0.592E-03 -.151E-03 -.193E-03
   -.143E+02 -.124E+03 0.289E+02   0.124E+02 0.122E+03 -.281E+02   0.184E+01 0.120E+01 -.747E+00   -.747E-04 -.114E-03 0.452E-03
   0.106E+02 0.118E+03 -.655E+01   -.895E+01 -.116E+03 0.607E+01   -.167E+01 -.137E+01 0.476E+00   -.331E-04 0.254E-03 -.495E-04
   -.543E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.953E+00 -.259E+01 -.486E+00   -.249E-03 -.130E-03 -.102E-04
   0.118E+02 0.115E+03 0.116E+02   -.102E+02 -.114E+03 -.112E+02   -.160E+01 -.138E+01 -.483E+00   -.123E-03 0.267E-04 -.309E-03
   -.755E+01 0.353E+01 -.555E+02   0.766E+01 -.355E+01 0.552E+02   -.104E+00 0.189E-01 0.302E+00   0.288E-03 -.317E-03 -.795E-04
   0.180E+01 0.201E+02 -.460E+02   -.153E+01 -.201E+02 0.464E+02   -.272E+00 -.790E-02 -.433E+00   -.459E-03 0.763E-04 0.397E-03
   0.121E+00 0.310E+01 -.492E+02   -.745E-01 -.304E+01 0.495E+02   -.465E-01 -.645E-01 -.287E+00   0.167E-03 0.974E-04 -.825E-04
   0.115E+02 0.672E+01 0.444E+02   -.114E+02 -.649E+01 -.450E+02   -.147E+00 -.232E+00 0.596E+00   -.337E-03 0.367E-03 -.226E-03
   0.928E+01 -.137E+02 0.523E+02   -.954E+01 0.136E+02 -.516E+02   0.263E+00 0.728E-01 -.717E+00   -.175E-03 -.164E-04 -.967E-04
   0.108E+01 -.510E+00 0.546E+02   -.104E+01 0.487E+00 -.546E+02   -.442E-01 0.232E-01 0.195E-01   0.853E-04 -.643E-05 -.227E-03
   0.354E+01 -.328E+00 -.622E+02   -.345E+01 0.296E+00 0.619E+02   -.869E-01 0.324E-01 0.324E+00   0.289E-03 -.570E-04 0.473E-04
   0.707E+01 -.189E+02 -.557E+02   -.753E+01 0.187E+02 0.554E+02   0.460E+00 0.196E+00 0.262E+00   -.212E-03 -.708E-04 0.171E-03
   0.205E+01 0.424E+01 -.309E+02   -.194E+01 -.411E+01 0.320E+02   -.108E+00 -.130E+00 -.107E+01   0.162E-03 0.596E-04 0.176E-03
   -.600E+01 0.216E+01 0.437E+02   0.594E+01 -.215E+01 -.443E+02   0.691E-01 -.470E-02 0.562E+00   0.934E-04 -.487E-04 0.115E-03
   -.134E+02 -.907E+01 0.253E+02   0.131E+02 0.851E+01 -.265E+02   0.228E+00 0.570E+00 0.113E+01   -.248E-03 0.210E-03 0.410E-03
   0.331E+01 0.343E+01 0.730E+02   -.319E+01 -.336E+01 -.723E+02   -.123E+00 -.707E-01 -.672E+00   0.491E-04 -.100E-03 0.182E-03
   0.103E+02 0.412E+02 0.100E+01   -.113E+02 -.404E+02 -.898E+00   0.997E+00 -.741E+00 -.104E+00   0.183E-03 0.329E-03 0.429E-04
   0.693E+01 0.352E+02 0.668E+01   -.812E+01 -.348E+02 -.655E+01   0.119E+01 -.403E+00 -.129E+00   -.302E-03 0.266E-03 -.143E-03
   0.112E+02 0.426E+02 -.164E+01   -.122E+02 -.417E+02 0.213E+01   0.103E+01 -.956E+00 -.491E+00   -.958E-04 0.111E-03 0.294E-03
   -.847E+01 -.417E+02 0.191E+01   0.951E+01 0.409E+02 -.199E+01   -.105E+01 0.834E+00 0.792E-01   0.243E-03 0.526E-03 0.227E-03
   -.140E+02 -.320E+02 -.242E+01   0.158E+02 0.309E+02 0.238E+01   -.174E+01 0.104E+01 0.461E-01   -.867E-03 -.935E-04 0.266E-03
   -.859E+01 -.416E+02 0.328E+01   0.966E+01 0.409E+02 -.299E+01   -.107E+01 0.764E+00 -.298E+00   0.461E-04 0.257E-03 0.484E-04
   -.412E+02 -.131E+02 0.165E+01   0.411E+02 0.118E+02 -.155E+01   0.153E+00 0.130E+01 -.979E-01   0.917E-04 0.174E-03 0.456E-04
   -.438E+02 -.641E+01 0.627E+01   0.438E+02 0.550E+01 -.643E+01   0.148E-01 0.903E+00 0.160E+00   0.482E-03 0.329E-05 0.273E-03
   -.461E+02 -.176E+02 0.531E+00   0.455E+02 0.161E+02 0.113E+00   0.557E+00 0.148E+01 -.647E+00   -.102E-03 -.121E-03 0.406E-03
   0.425E+02 0.143E+02 0.392E+01   -.421E+02 -.130E+02 -.410E+01   -.346E+00 -.127E+01 0.178E+00   0.334E-03 0.862E-04 -.761E-04
   0.464E+02 0.518E+00 -.717E+01   -.464E+02 0.148E+01 0.694E+01   0.162E-01 -.200E+01 0.232E+00   0.313E-03 -.395E-03 0.151E-03
   0.402E+02 0.121E+02 0.293E+01   -.401E+02 -.108E+02 -.265E+01   -.129E+00 -.128E+01 -.283E+00   -.703E-04 -.313E-04 0.311E-05
   0.316E+02 -.285E+02 0.344E+00   -.305E+02 0.290E+02 -.240E+00   -.113E+01 -.507E+00 -.103E+00   0.168E-03 0.186E-03 0.548E-04
   0.250E+02 -.235E+02 -.347E+00   -.244E+02 0.242E+02 -.516E+00   -.513E+00 -.703E+00 0.862E+00   0.118E-03 -.190E-03 -.181E-03
   0.326E+02 -.279E+02 0.398E+01   -.315E+02 0.283E+02 -.337E+01   -.113E+01 -.398E+00 -.615E+00   -.100E-03 0.999E-04 0.157E-03
   -.309E+02 0.279E+02 -.448E-01   0.297E+02 -.284E+02 -.108E+00   0.123E+01 0.553E+00 0.152E+00   0.187E-03 0.394E-03 0.244E-04
   -.169E+02 0.179E+02 -.166E+02   0.167E+02 -.182E+02 0.148E+02   0.274E+00 0.211E+00 0.172E+01   0.287E-03 -.106E-03 -.612E-03
   -.306E+02 0.295E+02 0.304E+01   0.294E+02 -.301E+02 -.264E+01   0.115E+01 0.527E+00 -.395E+00   0.133E-03 0.317E-04 -.762E-04
   0.830E+00 0.101E+01 -.779E+02   -.917E+00 -.125E+01 0.858E+02   0.873E-01 0.231E+00 -.783E+01   0.103E-04 0.211E-05 -.572E-04
   -.123E+02 -.210E+02 -.339E+02   0.144E+02 0.260E+02 0.372E+02   -.210E+01 -.508E+01 -.335E+01   -.616E-04 -.139E-03 -.148E-03
   -.328E+00 -.372E+00 -.755E+02   0.379E+00 0.432E+00 0.834E+02   -.506E-01 -.593E-01 -.785E+01   -.275E-05 0.258E-05 -.324E-04
   -.146E-01 0.342E+00 -.750E+02   0.161E-01 -.370E+00 0.828E+02   -.831E-03 0.294E-01 -.786E+01   0.466E-05 0.352E-05 0.333E-04
   -.159E+01 -.657E+01 0.513E+02   0.176E+01 0.719E+01 -.580E+02   -.175E+00 -.635E+00 0.665E+01   -.798E-04 -.160E-03 0.255E-03
   -.770E+00 -.409E+00 -.713E+02   0.858E+00 0.488E+00 0.792E+02   -.885E-01 -.784E-01 -.787E+01   -.670E-05 0.579E-05 0.712E-04
   0.199E+02 0.418E+02 -.322E+02   -.226E+02 -.481E+02 0.357E+02   0.271E+01 0.629E+01 -.344E+01   -.117E-04 -.473E-04 0.885E-04
 -----------------------------------------------------------------------------------------------
   -.221E+00 -.137E+01 -.979E+02   0.675E-13 0.355E-13 0.398E-12   0.221E+00 0.137E+01 0.979E+02   0.208E-02 0.456E-02 0.359E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84580      0.68232      0.43316         0.000677      0.000994      0.000399
      2.71813      0.59491      7.40921        -0.001881      0.000370      0.000061
      2.89418      0.69380     14.24644        -0.001420     -0.000445      0.001221
      1.87350      7.54408      6.39527         0.001515      0.001510      0.000279
      1.99871      7.58396     13.29014         0.001254      0.001245     -0.001087
      1.86963      7.54931     20.22125        -0.000295      0.000427      0.000516
      7.54990      2.10945      0.43819         0.001104      0.000404      0.000568
      7.62649      2.08268      7.38513         0.003655     -0.000398      0.001638
      7.48996      2.11034     14.26871         0.000956     -0.001151      0.002204
     -2.65598      6.12066      6.36941         0.000805      0.000384     -0.000755
     -2.85150      6.21928     13.26089        -0.002405      0.000700     -0.000819
     -2.70314      6.13177     20.21445         0.000092      0.000464     -0.000277
      3.94402      5.47259      0.44122         0.000401      0.001070      0.000278
      3.97427      5.55278      7.38262         0.000798     -0.002904     -0.000480
      3.95464      5.47457     14.28733        -0.000730      0.002370      0.001154
      0.82640      2.87819      6.41860         0.000558      0.002555      0.000283
      0.77742      2.42845     13.07174        -0.000274     -0.007019     -0.004000
      0.82405      2.83813     20.20042         0.000499     -0.000336     -0.000375
      1.94217      7.59666      3.89612         0.000470      0.001850      0.000559
      1.97627      7.55542     10.79694        -0.009116     -0.004450     -0.000903
      1.94678      7.58725     17.72288         0.000521      0.000830      0.000726
      2.90619      0.72459      2.93500         0.000846      0.001095      0.000306
      2.96403      0.74904      9.88844        -0.001221     -0.000582      0.000134
      2.87803      0.72526     16.75169         0.000470      0.001153      0.000562
     -2.74292      6.14576      3.87351         0.002138      0.000537     -0.000388
     -2.73540      6.12891     10.77713         0.005934     -0.003596     -0.000546
     -2.75053      6.13888     17.71200         0.000083     -0.000094      0.000137
      7.46748      2.15080      2.93848         0.000265      0.001350      0.000471
      7.36793      2.22585      9.86061         0.001592     -0.000415      0.000864
      7.47802      2.18236     16.76620        -0.002177      0.000254      0.002394
      0.82787      2.76845      3.91256         0.000493      0.000745      0.000272
      0.86185      3.00660     10.65730         0.000681      0.001566     -0.002450
      0.82667      2.82865     17.69485         0.000413      0.000811      0.000007
      3.95447      5.38459      2.94225         0.000862      0.000757      0.000313
      3.94390      5.44737      9.88394        -0.000388      0.001002     -0.001603
      3.94166      5.32066     16.78297         0.000110     -0.001884      0.000536
     -0.83981      4.02084      1.68571         0.000417      0.000705      0.000315
     -0.89396      4.07721      8.60409         0.000614      0.001439      0.001517
     -0.82076      4.00286     15.45119         0.000319     -0.001426      0.000855
      5.62190      4.25921      5.13476         0.001230      0.000774     -0.000682
      5.69103      4.17959     12.04620         0.000107     -0.000202     -0.000937
      5.62562      4.24286     18.97173        -0.000406     -0.000064      0.000596
      1.71013      5.52096      1.69298         0.000809      0.001167      0.000707
      1.72106      5.56301      8.60335         0.000629      0.000097     -0.001296
      1.71255      5.55190     15.52256        -0.000124      0.001421      0.001198
      3.06006      2.72475      5.15634         0.000320      0.001269      0.000135
      3.06915      2.69610     11.99262        -0.000153      0.000411     -0.000743
      3.06401      2.74488     18.94862         0.000744      0.000454     -0.000141
     -0.85688      6.99250      1.68280         0.000734      0.001075      0.000222
     -0.84805      6.98437      8.63713         0.000443      0.001319     -0.000825
     -0.86866      6.99475     15.51928        -0.001170      0.000032      0.001111
      5.65206      1.28856      5.15205         0.001077      0.001822      0.001245
      5.65604      1.25486     12.03693        -0.000663      0.000422     -0.000655
      5.63955      1.28101     18.95664        -0.000063      0.000974      0.000618
      5.02913      1.03187      1.64354         0.000689      0.001143      0.000197
      4.98839      1.04168      8.46569        -0.001362      0.001805     -0.000511
      5.03862      1.03000     15.50173        -0.000027     -0.000033     -0.000811
     -0.24760      7.25151      5.10370         0.000922      0.001591      0.001340
     -0.16063      7.19249     12.06124        -0.003261      0.000901      0.006253
     -0.24657      7.24031     18.91390         0.000356      0.000594      0.000065
      6.15138      3.83453      1.63378         0.000353      0.001047     -0.000311
      6.12246      3.84129      8.44817         0.000987     -0.001253      0.000486
      6.15392      3.86806     15.45635         0.000391      0.000251     -0.001685
     -1.36530      4.41314      5.08890         0.001551      0.000385      0.000399
     -1.34886      4.52837     12.13153         0.000408     -0.002117      0.004691
     -1.36864      4.43251     18.94209         0.000020      0.000427      0.000788
      3.15280      3.40050      1.64169         0.000308      0.000926      0.000238
      3.16571      3.44910      8.54610        -0.000046     -0.001974      0.000847
      3.09844      3.39455     15.41036        -0.001068      0.000376     -0.002325
      1.62459      4.85230      5.10172         0.000686      0.001527     -0.000879
      1.60419      4.75072     12.28577        -0.001766     -0.002525      0.003015
      1.61512      4.86298     18.94570         0.000071      0.000451      0.000516
      4.77765      8.26808      1.91506         0.000521      0.000755      0.000913
      4.72160      8.19878      9.13431        -0.002194     -0.005465      0.000595
      4.76574      8.26512     15.86013        -0.000397      0.000108      0.001669
      4.78048      8.25774      5.36387         0.000988      0.000927     -0.000710
      0.06441      0.21235     11.82819        -0.004631     -0.006118     -0.004928
      4.77660      8.26473     19.16368         0.000067      0.000216     -0.000238
      1.19384      2.06711      1.66303         0.000222      0.000794      0.000253
      1.18339      2.04002      8.56401        -0.000831      0.000813     -0.000712
      1.16875      2.02036     15.51437        -0.000528     -0.000384     -0.000828
      3.57691      6.19734      5.10144         0.000571      0.001175      0.000027
      3.55837      6.13157     12.12459        -0.001758     -0.000388     -0.000193
      3.57400      6.19080     18.96700         0.000079      0.000254      0.000168
      2.38607      8.27067      1.66338         0.000560      0.000842      0.000522
      7.09648      0.02669      8.54209        -0.001662      0.000111      0.001121
      7.18676      0.00997     15.54630        -0.000133     -0.000553      0.000158
     -2.38613      8.26831      5.09160         0.000714      0.000846      0.000110
     -2.17770      8.24425     12.05127        -0.003063     -0.000048      0.000570
     -2.37735      8.26980     18.95993         0.000163      0.000455      0.000366
      5.96990      6.19698      1.65791         0.000515      0.000883      0.000182
     -3.43563      6.18263      8.51452         0.003142     -0.001219      0.000257
      5.94201      6.22451     15.53688        -0.000243      0.000400     -0.000087
      8.35749      2.05368      5.09723         0.000592      0.000597      0.000494
      7.98356      2.26426     12.05085         0.000389     -0.001916      0.001407
      8.35379      2.07106     18.96254         0.000276      0.000382      0.000478
      0.01589      5.51628      6.83684         0.000882      0.000333      0.000370
      0.00799      5.58077     13.85729        -0.000709     -0.000445      0.001843
      0.00303      5.52296     20.69490         0.000538      0.001061      0.000483
      4.75580      2.79152      6.78611        -0.000111      0.002756      0.000040
      4.74192      2.73408     13.78547        -0.000593     -0.000112     -0.000960
      4.77194      2.75029     20.66569        -0.000073      0.000666      0.000271
      4.78086      2.75519      3.38194         0.000916      0.000926      0.000263
      4.75777      2.74646     10.25552         0.000216     -0.000081      0.000239
      4.77470      2.78426     17.25584         0.000145      0.000518     -0.000192
     -0.00304      5.51676      3.37098         0.000263      0.001581      0.000311
      0.05035      5.44809     10.30891        -0.000146      0.002167      0.001628
     -0.00304      5.49258     17.24508        -0.000254     -0.000104      0.000892
      3.67653      0.25027      1.67288         0.000530      0.001127      0.000177
      3.65614      0.23570      8.59318        -0.001009      0.000052      0.000059
      3.68295      0.25633     15.51729        -0.001480      0.000157      0.000253
      1.10760      8.02783      5.13105         0.001221      0.001623      0.001149
      1.17564      8.00231     12.04546        -0.002650     -0.001656     -0.000258
      1.10590      8.02241     18.95658         0.000097     -0.000282      0.000670
      7.50274      3.05091      1.67304         0.001460      0.001035      0.000590
      7.47981      3.07867      8.56333         0.001248     -0.000881      0.001823
      7.49142      3.06727     15.49834         0.000241      0.000196     -0.001770
     -2.70673      5.21047      5.10986         0.000756      0.001438      0.000334
     -2.73744      5.25458     12.05401         0.000554     -0.001329     -0.000871
     -2.72070      5.21566     18.96345         0.000956      0.001476      0.001078
      3.15549      4.96260      1.67888         0.000147      0.001280      0.000559
      3.16924      5.01237      8.59284         0.001310      0.003062     -0.000583
      3.14083      4.95265     15.50922         0.000083      0.001167     -0.000421
      1.61501      3.29016      5.14272         0.000907      0.001348     -0.000258
      1.61054      3.21850     11.99603         0.000663     -0.001375     -0.000766
      1.61685      3.29993     18.95083        -0.000744      0.000151     -0.000172
      4.76967      8.22896      6.34121         0.000789     -0.000109     -0.001062
      0.39901      1.04057     12.32410        -0.004187     -0.009640     -0.010272
     -4.76891      8.27231     20.14245         0.000257      0.000398      0.000322
      4.77789      8.26434      2.89331         0.000625      0.000852      0.000899
      0.10270      0.33531     10.81541        -0.005280     -0.010498     -0.011008
     -4.77490      8.27537     16.83962         0.000152      0.000506      0.001967
      4.37456      7.38772      9.57224        -0.002443     -0.009209     -0.006974
 -----------------------------------------------------------------------------------
    total drift:                                0.001369      0.003909     -0.006201


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70481764 eV

  energy  without entropy=     -941.70481764  energy(sigma->0) =     -941.70481764
 
 d Force = 0.6387367E-04[ 0.627E-04, 0.651E-04]  d Energy = 0.6337735E-04 0.496E-06
 d Force = 0.1408015E-01[ 0.141E-01, 0.141E-01]  d Ewald  = 0.1408016E-01-0.473E-08


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.56150     -4.49095     -0.30370
     -4.49095    -51.64724      0.02756
     -0.30370      0.02756    -49.87734
  FORCES: max atom, RMS     0.016102    0.003256
  FORCE total and by dimension    0.037548    0.011008
  Stress total and by dimension   86.913343   51.647245
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.680E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0528
 eigenvalue spectrum of G is  5.6923  0.2330  0.2330


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


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

 real space projection operators:
  total allocation   :      61455.55 KBytes
  max/ min on nodes  :       5759.91       4792.09

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.20: real time    7.23


----------------------------------------- Iteration   45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.51: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.63

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) :-0.3199652E-04  (-0.6858616E-02)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841356 magnetization 

 Broyden mixing:
  rms(total) = 0.50593E-02    rms(broyden)= 0.50231E-02
  rms(prec ) = 0.51605E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.03923008
  -Hartree energ DENC   =    -17320.46351759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94235928
  PAW double counting   =    101777.78109935  -101774.33808906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65587227
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70484989 eV

  energy without entropy =     -941.70484989  energy(sigma->0) =     -941.70484989


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




----------------------------------------- Iteration   45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1534872E-03  (-0.1711615E-03)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841096 magnetization 

 Broyden mixing:
  rms(total) = 0.24609E-02    rms(broyden)= 0.24522E-02
  rms(prec ) = 0.25660E-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 =      3163.90348387
  Ewald energy   TEWEN  =    -49534.03923008
  -Hartree energ DENC   =    -17320.46399673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94241840
  PAW double counting   =    101777.91038439  -101774.46740930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65557054
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70500338 eV

  energy without entropy =     -941.70500338  energy(sigma->0) =     -941.70500338


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




----------------------------------------- Iteration   45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4918
 total energy-change (2. order) : 0.1087847E-04  (-0.5121550E-05)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841213 magnetization 

 Broyden mixing:
  rms(total) = 0.16016E-02    rms(broyden)= 0.16006E-02
  rms(prec ) = 0.16753E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6735
  1.0356  2.3115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.03923008
  -Hartree energ DENC   =    -17320.46198965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94231159
  PAW double counting   =    101777.91312411  -101774.47019839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65741056
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70499250 eV

  energy without entropy =     -941.70499250  energy(sigma->0) =     -941.70499250


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




----------------------------------------- Iteration   45(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3939
 total energy-change (2. order) : 0.2139845E-05  (-0.3704163E-05)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841458 magnetization 

 Broyden mixing:
  rms(total) = 0.56435E-03    rms(broyden)= 0.56376E-03
  rms(prec ) = 0.59876E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3406
  2.2692  0.8763  0.8763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.03923008
  -Hartree energ DENC   =    -17320.46079580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94230332
  PAW double counting   =    101777.88484946  -101774.44203749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65848025
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70499036 eV

  energy without entropy =     -941.70499036  energy(sigma->0) =     -941.70499036


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




----------------------------------------- Iteration   45(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.49: real time    0.49
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.90: real time    0.91

 eigenvalue-minimisations  :  2627
 total energy-change (2. order) : 0.1054272E-05  (-0.1784132E-06)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841424 magnetization 

 Broyden mixing:
  rms(total) = 0.30304E-03    rms(broyden)= 0.30302E-03
  rms(prec ) = 0.32085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4207
  2.2856  0.9257  1.2359  1.2359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.03923008
  -Hartree energ DENC   =    -17320.46111329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94233268
  PAW double counting   =    101777.89084282  -101774.44803480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65818712
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70498931 eV

  energy without entropy =     -941.70498931  energy(sigma->0) =     -941.70498931


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




----------------------------------------- Iteration   45(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.58: real time    0.58
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.94: real time    0.95

 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2853631E-07  (-0.3253958E-06)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841424 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.03923008
  -Hartree energ DENC   =    -17320.46152975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94237527
  PAW double counting   =    101777.90474157  -101774.46192915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65781768
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70498934 eV

  energy without entropy =     -941.70498934  energy(sigma->0) =     -941.70498934


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




 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 -71.2510       2 -71.6414       3 -71.5775       4 -71.3785       5 -71.7975
       6 -71.2405       7 -71.2387       8 -71.6267       9 -71.6105      10 -71.4186
      11 -71.7454      12 -71.2558      13 -71.2531      14 -71.5265      15 -71.5876
      16 -71.3832      17 -72.0703      18 -71.2386      19 -71.3375      20 -71.8022
      21 -71.3045      22 -71.2381      23 -71.6532      24 -71.4482      25 -71.3520
      26 -71.7176      27 -71.3145      28 -71.2279      29 -71.7154      30 -71.4315
      31 -71.3384      32 -71.7459      33 -71.3168      34 -71.2405      35 -71.7314
      36 -71.4488      37 -71.4665      38 -71.8196      39 -71.7827      40 -71.6161
      41 -72.0380      42 -71.5169      43 -71.4722      44 -71.7564      45 -71.7429
      46 -71.6230      47 -71.9628      48 -71.5128      49 -71.4709      50 -71.8239
      51 -71.7718      52 -71.5924      53 -72.1140      54 -71.5003      55 -71.4475
      56 -71.8756      57 -71.7090      58 -71.5662      59 -72.1252      60 -71.4857
      61 -71.4417      62 -71.8312      63 -71.6980      64 -71.5635      65 -72.0454
      66 -71.4964      67 -71.4524      68 -71.7808      69 -71.7339      70 -71.5800
      71 -72.0391      72 -71.4907      73 -70.9228      74 -71.5008      75 -71.0872
      76 -71.0892      77 -73.3960      78 -70.9729      79 -44.3502      80 -44.9491
      81 -44.6948      82 -44.4531      83 -45.2548      84 -44.3770      85 -44.3188
      86 -44.7502      87 -44.5226      88 -44.4661      89 -44.9463      90 -44.3794
      91 -44.3208      92 -44.8329      93 -44.5343      94 -44.4529      95 -45.0745
      96 -44.3677      97 -44.8672      98 -44.8921      99 -44.6452     100 -44.7200
     101 -45.0315     102 -44.5663     103 -44.7146     104 -45.0850     105 -44.8102
     106 -44.6207     107 -45.0497     108 -44.7248     109 -86.2863     110 -86.6777
     111 -86.5526     112 -86.4021     113 -86.8785     114 -86.3192     115 -86.2810
     116 -86.6725     117 -86.5624     118 -86.4208     119 -86.8113     120 -86.3303
     121 -86.2895     122 -86.6429     123 -86.5611     124 -86.4191     125 -86.8949
     126 -86.3269     127 -35.8467     128 -36.6960     129 -35.6908     130 -35.6500
     131 -36.2401     132 -35.7135     133 -36.2199
 
 
 
 E-fermi :   2.2556     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2189      2.00000
      3     -36.1957      2.00000
      4     -36.1629      2.00000
      5     -36.1469      2.00000
      6     -36.0860      2.00000
      7     -36.0616      2.00000
      8     -36.0260      2.00000
      9     -35.9758      2.00000
     10     -35.9567      2.00000
     11     -35.9194      2.00000
     12     -35.8778      2.00000
     13     -35.8533      2.00000
     14     -35.8431      2.00000
     15     -35.8219      2.00000
     16     -35.8135      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6857      2.00000
     20     -35.6602      2.00000
     21     -35.6490      2.00000
     22     -35.5901      2.00000
     23     -35.5781      2.00000
     24     -35.5763      2.00000
     25     -35.5041      2.00000
     26     -35.5011      2.00000
     27     -35.4923      2.00000
     28     -35.4727      2.00000
     29     -35.4462      2.00000
     30     -35.4431      2.00000
     31     -18.6254      2.00000
     32     -18.5510      2.00000
     33     -18.5344      2.00000
     34     -18.4084      2.00000
     35     -18.3706      2.00000
     36     -18.2972      2.00000
     37     -18.2740      2.00000
     38     -18.2347      2.00000
     39     -18.2329      2.00000
     40     -18.1560      2.00000
     41     -18.1348      2.00000
     42     -18.0882      2.00000
     43     -18.0758      2.00000
     44     -18.0669      2.00000
     45     -18.0110      2.00000
     46     -18.0046      2.00000
     47     -17.9805      2.00000
     48     -17.8987      2.00000
     49     -17.8957      2.00000
     50     -17.6695      2.00000
     51     -17.5608      2.00000
     52     -17.5160      2.00000
     53     -17.5049      2.00000
     54     -17.4727      2.00000
     55     -17.4299      2.00000
     56     -17.4106      2.00000
     57     -17.3945      2.00000
     58     -17.3581      2.00000
     59     -17.3413      2.00000
     60     -17.3189      2.00000
     61     -17.2984      2.00000
     62     -17.2942      2.00000
     63     -17.2820      2.00000
     64     -17.2625      2.00000
     65     -17.2428      2.00000
     66     -17.2358      2.00000
     67     -17.1963      2.00000
     68     -17.1792      2.00000
     69     -17.1742      2.00000
     70     -17.1626      2.00000
     71     -17.1561      2.00000
     72     -17.1496      2.00000
     73     -17.1407      2.00000
     74     -17.1342      2.00000
     75     -17.1186      2.00000
     76     -17.1040      2.00000
     77     -17.0873      2.00000
     78     -17.0800      2.00000
     79     -17.0609      2.00000
     80     -17.0559      2.00000
     81     -17.0516      2.00000
     82     -17.0289      2.00000
     83     -17.0117      2.00000
     84     -17.0116      2.00000
     85     -17.0073      2.00000
     86     -16.9883      2.00000
     87     -16.9804      2.00000
     88     -16.9774      2.00000
     89     -16.9656      2.00000
     90     -16.9631      2.00000
     91     -16.9557      2.00000
     92     -16.9455      2.00000
     93     -16.9408      2.00000
     94     -16.9294      2.00000
     95     -16.9122      2.00000
     96     -16.9026      2.00000
     97     -16.8851      2.00000
     98     -16.8776      2.00000
     99     -16.8710      2.00000
    100     -16.8587      2.00000
    101     -16.8458      2.00000
    102     -16.8421      2.00000
    103     -16.8310      2.00000
    104     -16.8276      2.00000
    105     -16.8180      2.00000
    106     -16.8100      2.00000
    107     -16.8022      2.00000
    108     -16.7890      2.00000
    109     -16.7808      2.00000
    110     -16.7579      2.00000
    111     -16.7491      2.00000
    112     -16.7385      2.00000
    113     -16.7173      2.00000
    114     -16.7156      2.00000
    115     -16.7133      2.00000
    116     -16.7076      2.00000
    117     -16.6935      2.00000
    118     -16.6908      2.00000
    119     -16.6738      2.00000
    120     -16.6613      2.00000
    121     -16.6462      2.00000
    122     -16.6329      2.00000
    123     -16.6133      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5896      2.00000
    127     -16.5796      2.00000
    128     -16.5761      2.00000
    129     -16.5558      2.00000
    130     -16.5541      2.00000
    131     -16.5400      2.00000
    132     -16.5021      2.00000
    133     -16.5004      2.00000
    134     -16.4688      2.00000
    135     -16.4310      2.00000
    136     -16.4306      2.00000
    137     -16.4131      2.00000
    138     -16.3658      2.00000
    139     -16.3572      2.00000
    140     -15.7475      2.00000
    141     -15.6803      2.00000
    142     -15.6692      2.00000
    143     -15.6369      2.00000
    144     -15.5589      2.00000
    145     -15.5035      2.00000
    146     -15.4707      2.00000
    147     -15.4627      2.00000
    148     -15.4400      2.00000
    149     -15.4375      2.00000
    150     -15.4128      2.00000
    151     -15.3827      2.00000
    152     -15.3507      2.00000
    153     -15.3475      2.00000
    154     -15.3456      2.00000
    155     -15.3339      2.00000
    156     -15.3274      2.00000
    157     -15.2937      2.00000
    158     -15.2735      2.00000
    159     -15.2674      2.00000
    160     -15.2381      2.00000
    161     -15.2070      2.00000
    162     -15.1934      2.00000
    163     -15.1904      2.00000
    164     -15.1854      2.00000
    165     -15.1831      2.00000
    166     -15.1622      2.00000
    167     -15.1457      2.00000
    168     -15.1342      2.00000
    169     -15.1279      2.00000
    170     -15.1191      2.00000
    171     -15.1027      2.00000
    172     -15.0997      2.00000
    173     -15.0783      2.00000
    174     -15.0704      2.00000
    175     -15.0699      2.00000
    176     -15.0218      2.00000
    177     -15.0069      2.00000
    178     -15.0050      2.00000
    179     -14.9859      2.00000
    180     -14.9767      2.00000
    181     -14.9726      2.00000
    182     -14.9434      2.00000
    183     -14.9386      2.00000
    184     -14.9329      2.00000
    185     -14.9291      2.00000
    186     -14.9038      2.00000
    187     -14.8793      2.00000
    188     -14.8727      2.00000
    189     -14.8417      2.00000
    190     -14.8392      2.00000
    191     -14.8373      2.00000
    192     -14.7764      2.00000
    193     -14.7720      2.00000
    194     -14.7565      2.00000
    195     -14.6564      2.00000
    196     -14.6420      2.00000
    197     -14.5366      2.00000
    198     -14.4705      2.00000
    199      -6.1880      2.00000
    200      -5.4862      2.00000
    201      -5.2167      2.00000
    202      -5.1763      2.00000
    203      -5.1626      2.00000
    204      -5.1037      2.00000
    205      -5.0174      2.00000
    206      -4.9983      2.00000
    207      -4.9577      2.00000
    208      -4.9083      2.00000
    209      -4.8969      2.00000
    210      -4.8267      2.00000
    211      -4.7772      2.00000
    212      -4.7625      2.00000
    213      -4.6778      2.00000
    214      -4.6712      2.00000
    215      -4.6572      2.00000
    216      -4.6038      2.00000
    217      -4.6024      2.00000
    218      -3.3585      2.00000
    219      -3.3206      2.00000
    220      -3.2825      2.00000
    221      -3.2374      2.00000
    222      -3.1514      2.00000
    223      -3.1007      2.00000
    224      -3.0837      2.00000
    225      -3.0530      2.00000
    226      -3.0511      2.00000
    227      -2.9800      2.00000
    228      -2.9666      2.00000
    229      -2.9566      2.00000
    230      -2.9286      2.00000
    231      -2.9172      2.00000
    232      -2.8983      2.00000
    233      -2.8755      2.00000
    234      -2.8577      2.00000
    235      -2.8524      2.00000
    236      -2.8345      2.00000
    237      -2.8120      2.00000
    238      -2.7973      2.00000
    239      -2.7841      2.00000
    240      -2.7755      2.00000
    241      -2.7657      2.00000
    242      -2.7516      2.00000
    243      -2.7285      2.00000
    244      -2.7115      2.00000
    245      -2.6758      2.00000
    246      -2.6602      2.00000
    247      -2.6440      2.00000
    248      -2.6379      2.00000
    249      -2.6262      2.00000
    250      -2.6174      2.00000
    251      -2.5992      2.00000
    252      -2.5936      2.00000
    253      -2.5503      2.00000
    254      -2.5265      2.00000
    255      -2.5156      2.00000
    256      -2.5116      2.00000
    257      -2.4942      2.00000
    258      -2.4752      2.00000
    259      -2.4627      2.00000
    260      -2.4535      2.00000
    261      -2.3984      2.00000
    262      -2.3837      2.00000
    263      -2.3719      2.00000
    264      -2.3584      2.00000
    265      -2.3528      2.00000
    266      -2.3252      2.00000
    267      -2.3074      2.00000
    268      -2.2944      2.00000
    269      -2.2876      2.00000
    270      -2.2088      2.00000
    271      -2.2041      2.00000
    272      -2.1985      2.00000
    273      -2.1785      2.00000
    274      -2.1747      2.00000
    275      -2.1725      2.00000
    276      -1.9471      2.00000
    277      -1.6401      2.00000
    278      -1.3341      2.00000
    279      -1.2586      2.00000
    280      -1.2416      2.00000
    281      -1.0771      2.00000
    282      -1.0634      2.00000
    283      -1.0097      2.00000
    284      -0.9572      2.00000
    285      -0.9197      2.00000
    286      -0.9152      2.00000
    287      -0.8835      2.00000
    288      -0.8658      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7607      2.00000
    292      -0.7505      2.00000
    293      -0.7172      2.00000
    294      -0.7123      2.00000
    295      -0.6768      2.00000
    296      -0.6501      2.00000
    297      -0.6422      2.00000
    298      -0.6262      2.00000
    299      -0.6086      2.00000
    300      -0.5888      2.00000
    301      -0.5740      2.00000
    302      -0.5643      2.00000
    303      -0.5542      2.00000
    304      -0.5365      2.00000
    305      -0.5184      2.00000
    306      -0.4947      2.00000
    307      -0.4547      2.00000
    308      -0.4362      2.00000
    309      -0.4127      2.00000
    310      -0.4061      2.00000
    311      -0.4015      2.00000
    312      -0.3898      2.00000
    313      -0.3856      2.00000
    314      -0.3762      2.00000
    315      -0.3705      2.00000
    316      -0.3508      2.00000
    317      -0.3207      2.00000
    318      -0.3103      2.00000
    319      -0.2946      2.00000
    320      -0.2838      2.00000
    321      -0.2683      2.00000
    322      -0.2594      2.00000
    323      -0.2310      2.00000
    324      -0.2267      2.00000
    325      -0.1931      2.00000
    326      -0.1846      2.00000
    327      -0.1361      2.00000
    328      -0.1295      2.00000
    329      -0.1202      2.00000
    330      -0.1131      2.00000
    331      -0.1022      2.00000
    332      -0.0965      2.00000
    333      -0.0756      2.00000
    334      -0.0632      2.00000
    335      -0.0358      2.00000
    336      -0.0069      2.00000
    337       0.0008      2.00000
    338       0.0215      2.00000
    339       0.0594      2.00000
    340       0.0710      2.00000
    341       0.0908      2.00000
    342       0.1462      2.00000
    343       0.1549      2.00000
    344       0.1626      2.00000
    345       0.1742      2.00000
    346       0.2077      2.00000
    347       0.2205      2.00000
    348       0.2276      2.00000
    349       0.2612      2.00000
    350       0.2659      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2827      2.00000
    354       0.3082      2.00000
    355       0.3605      2.00000
    356       0.3667      2.00000
    357       0.3736      2.00000
    358       0.3899      2.00000
    359       0.3997      2.00000
    360       0.4309      2.00000
    361       0.4378      2.00000
    362       0.4444      2.00000
    363       0.5064      2.00000
    364       0.5101      2.00000
    365       0.5558      2.00000
    366       0.6335      2.00000
    367       0.6363      2.00000
    368       0.7344      2.00000
    369       0.7666      2.00000
    370       0.7895      2.00000
    371       0.8852      2.00000
    372       0.9082      2.00000
    373       0.9270      2.00000
    374       0.9808      2.00000
    375       0.9980      2.00000
    376       1.0060      2.00000
    377       1.0261      2.00000
    378       1.0332      2.00000
    379       1.0629      2.00000
    380       1.0634      2.00000
    381       1.0899      2.00000
    382       1.1090      2.00000
    383       1.1328      2.00000
    384       1.1546      2.00000
    385       1.1656      2.00000
    386       1.1726      2.00000
    387       1.1885      2.00000
    388       1.1973      2.00000
    389       1.2066      2.00000
    390       1.2291      2.00000
    391       1.2490      2.00000
    392       1.2779      2.00000
    393       1.2817      2.00000
    394       1.3009      2.00000
    395       1.3062      2.00000
    396       1.3089      2.00000
    397       1.3305      2.00000
    398       1.3598      2.00000
    399       1.3970      2.00000
    400       1.4115      2.00000
    401       1.4253      2.00000
    402       1.4379      2.00000
    403       1.4472      2.00000
    404       1.4674      2.00000
    405       1.4699      2.00000
    406       1.4756      2.00000
    407       1.4967      2.00000
    408       1.5107      2.00000
    409       1.5199      2.00000
    410       1.5575      2.00000
    411       1.5650      2.00000
    412       1.5743      2.00000
    413       1.6015      2.00000
    414       1.6107      2.00000
    415       1.6204      2.00000
    416       1.6385      2.00000
    417       1.6582      2.00000
    418       1.6862      2.00000
    419       1.7051      2.00000
    420       1.7226      2.00000
    421       1.7261      2.00000
    422       1.7561      2.00000
    423       1.7621      2.00000
    424       1.8232      2.00000
    425       1.8297      2.00000
    426       1.8432      2.00000
    427       1.8981      2.00000
    428       1.8992      2.00000
    429       1.9252      2.00000
    430       1.9747      2.00000
    431       1.9811      2.00000
    432       1.9944      2.00000
    433       7.0312      0.00000
    434       7.6766      0.00000
    435       7.7369      0.00000
    436       8.1222      0.00000
    437       8.1595      0.00000
    438       8.2568      0.00000
    439       8.3519      0.00000
    440       8.4154      0.00000
    441       8.4309      0.00000
    442       8.4874      0.00000
    443       8.5136      0.00000
    444       8.5522      0.00000
    445       8.5681      0.00000
    446       8.5925      0.00000
    447       8.6108      0.00000
    448       8.6433      0.00000
    449       8.7006      0.00000
    450       8.7082      0.00000
    451       8.7348      0.00000
    452       8.7502      0.00000
    453       8.7717      0.00000
    454       8.8052      0.00000
    455       8.8398      0.00000
    456       8.8549      0.00000
    457       8.8817      0.00000
    458       8.8911      0.00000
    459       8.9214      0.00000
    460       8.9289      0.00000
    461       8.9331      0.00000
    462       8.9383      0.00000
    463       8.9638      0.00000
    464       8.9708      0.00000
    465       8.9878      0.00000
    466       8.9966      0.00000
    467       9.0315      0.00000
    468       9.0480      0.00000
    469       9.0729      0.00000
    470       9.1040      0.00000
    471       9.1333      0.00000
    472       9.1782      0.00000
    473       9.1907      0.00000
    474       9.2105      0.00000
    475       9.2153      0.00000
    476       9.2274      0.00000
    477       9.2321      0.00000
    478       9.2607      0.00000
    479       9.2716      0.00000
    480       9.2905      0.00000
    481       9.2971      0.00000
    482       9.3038      0.00000
    483       9.3130      0.00000
    484       9.3268      0.00000
    485       9.3555      0.00000
    486       9.3810      0.00000
    487       9.3885      0.00000
    488       9.4181      0.00000
    489       9.4305      0.00000
    490       9.4423      0.00000
    491       9.4626      0.00000
    492       9.4668      0.00000
    493       9.4788      0.00000
    494       9.4817      0.00000
    495       9.5047      0.00000
    496       9.5161      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5611      0.00000
    500       9.5843      0.00000
    501       9.6122      0.00000
    502       9.6161      0.00000
    503       9.6246      0.00000
    504       9.6379      0.00000
    505       9.6527      0.00000
    506       9.6619      0.00000
    507       9.6762      0.00000
    508       9.6783      0.00000
    509       9.6888      0.00000
    510       9.7168      0.00000
    511       9.7208      0.00000
    512       9.7320      0.00000
    513       9.7602      0.00000
    514       9.7627      0.00000
    515       9.7793      0.00000
    516       9.7963      0.00000
    517       9.8031      0.00000
    518       9.8071      0.00000
    519       9.8282      0.00000
    520       9.8439      0.00000
    521       9.8482      0.00000
    522       9.8663      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2189      2.00000
      3     -36.1957      2.00000
      4     -36.1629      2.00000
      5     -36.1469      2.00000
      6     -36.0860      2.00000
      7     -36.0616      2.00000
      8     -36.0260      2.00000
      9     -35.9758      2.00000
     10     -35.9567      2.00000
     11     -35.9194      2.00000
     12     -35.8778      2.00000
     13     -35.8533      2.00000
     14     -35.8431      2.00000
     15     -35.8220      2.00000
     16     -35.8135      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6857      2.00000
     20     -35.6602      2.00000
     21     -35.6490      2.00000
     22     -35.5901      2.00000
     23     -35.5781      2.00000
     24     -35.5763      2.00000
     25     -35.5041      2.00000
     26     -35.5011      2.00000
     27     -35.4923      2.00000
     28     -35.4727      2.00000
     29     -35.4462      2.00000
     30     -35.4431      2.00000
     31     -18.6549      2.00000
     32     -18.5713      2.00000
     33     -18.4964      2.00000
     34     -18.4366      2.00000
     35     -18.3561      2.00000
     36     -18.3233      2.00000
     37     -18.2691      2.00000
     38     -18.2407      2.00000
     39     -18.2001      2.00000
     40     -18.1618      2.00000
     41     -18.1044      2.00000
     42     -18.0822      2.00000
     43     -18.0660      2.00000
     44     -18.0512      2.00000
     45     -18.0288      2.00000
     46     -18.0070      2.00000
     47     -17.9753      2.00000
     48     -17.9198      2.00000
     49     -17.8666      2.00000
     50     -17.6245      2.00000
     51     -17.5950      2.00000
     52     -17.5040      2.00000
     53     -17.4852      2.00000
     54     -17.4650      2.00000
     55     -17.4481      2.00000
     56     -17.4287      2.00000
     57     -17.3842      2.00000
     58     -17.3617      2.00000
     59     -17.3304      2.00000
     60     -17.3181      2.00000
     61     -17.3101      2.00000
     62     -17.2783      2.00000
     63     -17.2698      2.00000
     64     -17.2552      2.00000
     65     -17.2358      2.00000
     66     -17.2256      2.00000
     67     -17.2107      2.00000
     68     -17.2048      2.00000
     69     -17.1793      2.00000
     70     -17.1637      2.00000
     71     -17.1579      2.00000
     72     -17.1508      2.00000
     73     -17.1424      2.00000
     74     -17.1337      2.00000
     75     -17.1202      2.00000
     76     -17.1155      2.00000
     77     -17.1068      2.00000
     78     -17.0795      2.00000
     79     -17.0679      2.00000
     80     -17.0593      2.00000
     81     -17.0558      2.00000
     82     -17.0332      2.00000
     83     -17.0296      2.00000
     84     -17.0166      2.00000
     85     -17.0038      2.00000
     86     -16.9902      2.00000
     87     -16.9843      2.00000
     88     -16.9801      2.00000
     89     -16.9711      2.00000
     90     -16.9627      2.00000
     91     -16.9521      2.00000
     92     -16.9431      2.00000
     93     -16.9370      2.00000
     94     -16.9291      2.00000
     95     -16.9187      2.00000
     96     -16.9021      2.00000
     97     -16.8908      2.00000
     98     -16.8812      2.00000
     99     -16.8598      2.00000
    100     -16.8475      2.00000
    101     -16.8440      2.00000
    102     -16.8386      2.00000
    103     -16.8373      2.00000
    104     -16.8244      2.00000
    105     -16.8205      2.00000
    106     -16.8103      2.00000
    107     -16.8011      2.00000
    108     -16.7745      2.00000
    109     -16.7696      2.00000
    110     -16.7660      2.00000
    111     -16.7515      2.00000
    112     -16.7421      2.00000
    113     -16.7339      2.00000
    114     -16.7256      2.00000
    115     -16.7185      2.00000
    116     -16.7149      2.00000
    117     -16.7056      2.00000
    118     -16.6830      2.00000
    119     -16.6664      2.00000
    120     -16.6558      2.00000
    121     -16.6311      2.00000
    122     -16.6286      2.00000
    123     -16.6110      2.00000
    124     -16.6066      2.00000
    125     -16.6016      2.00000
    126     -16.5880      2.00000
    127     -16.5852      2.00000
    128     -16.5736      2.00000
    129     -16.5598      2.00000
    130     -16.5511      2.00000
    131     -16.5387      2.00000
    132     -16.5148      2.00000
    133     -16.4877      2.00000
    134     -16.4748      2.00000
    135     -16.4448      2.00000
    136     -16.4161      2.00000
    137     -16.3974      2.00000
    138     -16.3788      2.00000
    139     -16.3605      2.00000
    140     -15.7445      2.00000
    141     -15.6888      2.00000
    142     -15.6725      2.00000
    143     -15.5993      2.00000
    144     -15.5513      2.00000
    145     -15.5134      2.00000
    146     -15.4947      2.00000
    147     -15.4760      2.00000
    148     -15.4361      2.00000
    149     -15.4174      2.00000
    150     -15.4094      2.00000
    151     -15.3912      2.00000
    152     -15.3779      2.00000
    153     -15.3561      2.00000
    154     -15.3380      2.00000
    155     -15.3246      2.00000
    156     -15.3130      2.00000
    157     -15.2874      2.00000
    158     -15.2746      2.00000
    159     -15.2605      2.00000
    160     -15.2370      2.00000
    161     -15.2208      2.00000
    162     -15.2161      2.00000
    163     -15.2007      2.00000
    164     -15.1892      2.00000
    165     -15.1796      2.00000
    166     -15.1561      2.00000
    167     -15.1517      2.00000
    168     -15.1448      2.00000
    169     -15.1285      2.00000
    170     -15.1209      2.00000
    171     -15.0975      2.00000
    172     -15.0816      2.00000
    173     -15.0709      2.00000
    174     -15.0642      2.00000
    175     -15.0601      2.00000
    176     -15.0518      2.00000
    177     -15.0262      2.00000
    178     -15.0137      2.00000
    179     -15.0074      2.00000
    180     -14.9803      2.00000
    181     -14.9654      2.00000
    182     -14.9564      2.00000
    183     -14.9409      2.00000
    184     -14.9275      2.00000
    185     -14.9009      2.00000
    186     -14.8981      2.00000
    187     -14.8774      2.00000
    188     -14.8657      2.00000
    189     -14.8430      2.00000
    190     -14.8386      2.00000
    191     -14.8048      2.00000
    192     -14.7855      2.00000
    193     -14.7691      2.00000
    194     -14.7477      2.00000
    195     -14.6418      2.00000
    196     -14.6320      2.00000
    197     -14.5255      2.00000
    198     -14.4749      2.00000
    199      -6.1986      2.00000
    200      -5.3758      2.00000
    201      -5.2769      2.00000
    202      -5.1905      2.00000
    203      -5.1270      2.00000
    204      -5.0485      2.00000
    205      -5.0297      2.00000
    206      -4.9996      2.00000
    207      -4.9504      2.00000
    208      -4.9145      2.00000
    209      -4.9072      2.00000
    210      -4.8250      2.00000
    211      -4.8025      2.00000
    212      -4.7803      2.00000
    213      -4.7150      2.00000
    214      -4.6851      2.00000
    215      -4.6669      2.00000
    216      -4.6148      2.00000
    217      -4.5473      2.00000
    218      -3.5731      2.00000
    219      -3.4377      2.00000
    220      -3.3339      2.00000
    221      -3.2502      2.00000
    222      -3.1608      2.00000
    223      -3.1495      2.00000
    224      -3.1210      2.00000
    225      -3.1047      2.00000
    226      -3.0728      2.00000
    227      -3.0297      2.00000
    228      -3.0024      2.00000
    229      -2.9778      2.00000
    230      -2.9753      2.00000
    231      -2.9499      2.00000
    232      -2.9214      2.00000
    233      -2.9074      2.00000
    234      -2.8719      2.00000
    235      -2.8447      2.00000
    236      -2.8267      2.00000
    237      -2.8137      2.00000
    238      -2.7988      2.00000
    239      -2.7667      2.00000
    240      -2.7604      2.00000
    241      -2.7511      2.00000
    242      -2.7409      2.00000
    243      -2.7175      2.00000
    244      -2.7044      2.00000
    245      -2.6831      2.00000
    246      -2.6693      2.00000
    247      -2.6477      2.00000
    248      -2.6219      2.00000
    249      -2.6101      2.00000
    250      -2.6028      2.00000
    251      -2.5848      2.00000
    252      -2.5597      2.00000
    253      -2.5433      2.00000
    254      -2.5314      2.00000
    255      -2.5195      2.00000
    256      -2.5152      2.00000
    257      -2.4950      2.00000
    258      -2.4496      2.00000
    259      -2.4313      2.00000
    260      -2.4011      2.00000
    261      -2.3889      2.00000
    262      -2.3832      2.00000
    263      -2.3665      2.00000
    264      -2.3317      2.00000
    265      -2.3106      2.00000
    266      -2.2878      2.00000
    267      -2.2645      2.00000
    268      -2.2431      2.00000
    269      -2.2280      2.00000
    270      -2.2216      2.00000
    271      -2.1799      2.00000
    272      -2.1465      2.00000
    273      -2.1259      2.00000
    274      -2.0992      2.00000
    275      -2.0664      2.00000
    276      -1.9471      2.00000
    277      -1.6340      2.00000
    278      -1.3111      2.00000
    279      -1.1957      2.00000
    280      -1.0785      2.00000
    281      -1.0679      2.00000
    282      -1.0146      2.00000
    283      -0.9715      2.00000
    284      -0.9454      2.00000
    285      -0.9169      2.00000
    286      -0.8672      2.00000
    287      -0.8256      2.00000
    288      -0.8104      2.00000
    289      -0.8085      2.00000
    290      -0.7737      2.00000
    291      -0.7688      2.00000
    292      -0.7422      2.00000
    293      -0.7170      2.00000
    294      -0.7114      2.00000
    295      -0.6755      2.00000
    296      -0.6640      2.00000
    297      -0.6580      2.00000
    298      -0.6314      2.00000
    299      -0.6152      2.00000
    300      -0.6027      2.00000
    301      -0.5896      2.00000
    302      -0.5740      2.00000
    303      -0.5537      2.00000
    304      -0.5283      2.00000
    305      -0.5125      2.00000
    306      -0.4888      2.00000
    307      -0.4831      2.00000
    308      -0.4539      2.00000
    309      -0.4456      2.00000
    310      -0.4233      2.00000
    311      -0.3955      2.00000
    312      -0.3946      2.00000
    313      -0.3686      2.00000
    314      -0.3657      2.00000
    315      -0.3551      2.00000
    316      -0.3289      2.00000
    317      -0.3207      2.00000
    318      -0.3145      2.00000
    319      -0.3048      2.00000
    320      -0.2952      2.00000
    321      -0.2627      2.00000
    322      -0.2438      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2178      2.00000
    326      -0.2051      2.00000
    327      -0.1794      2.00000
    328      -0.1588      2.00000
    329      -0.1521      2.00000
    330      -0.1333      2.00000
    331      -0.1267      2.00000
    332      -0.1068      2.00000
    333      -0.0749      2.00000
    334      -0.0612      2.00000
    335      -0.0515      2.00000
    336      -0.0168      2.00000
    337       0.0033      2.00000
    338       0.0113      2.00000
    339       0.0331      2.00000
    340       0.0417      2.00000
    341       0.0530      2.00000
    342       0.0802      2.00000
    343       0.0925      2.00000
    344       0.1122      2.00000
    345       0.1517      2.00000
    346       0.1567      2.00000
    347       0.1956      2.00000
    348       0.2054      2.00000
    349       0.2174      2.00000
    350       0.2309      2.00000
    351       0.2475      2.00000
    352       0.2763      2.00000
    353       0.2917      2.00000
    354       0.3219      2.00000
    355       0.3274      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4135      2.00000
    359       0.4464      2.00000
    360       0.4607      2.00000
    361       0.4760      2.00000
    362       0.5140      2.00000
    363       0.5352      2.00000
    364       0.5712      2.00000
    365       0.6213      2.00000
    366       0.6713      2.00000
    367       0.6902      2.00000
    368       0.7059      2.00000
    369       0.7123      2.00000
    370       0.7403      2.00000
    371       0.8229      2.00000
    372       0.8976      2.00000
    373       0.9173      2.00000
    374       0.9532      2.00000
    375       0.9811      2.00000
    376       0.9850      2.00000
    377       1.0445      2.00000
    378       1.0654      2.00000
    379       1.0671      2.00000
    380       1.0873      2.00000
    381       1.1114      2.00000
    382       1.1211      2.00000
    383       1.1334      2.00000
    384       1.1682      2.00000
    385       1.1952      2.00000
    386       1.2110      2.00000
    387       1.2173      2.00000
    388       1.2361      2.00000
    389       1.2474      2.00000
    390       1.2623      2.00000
    391       1.2702      2.00000
    392       1.2814      2.00000
    393       1.2950      2.00000
    394       1.3165      2.00000
    395       1.3201      2.00000
    396       1.3270      2.00000
    397       1.3476      2.00000
    398       1.3680      2.00000
    399       1.3921      2.00000
    400       1.4021      2.00000
    401       1.4072      2.00000
    402       1.4229      2.00000
    403       1.4407      2.00000
    404       1.4516      2.00000
    405       1.4592      2.00000
    406       1.4596      2.00000
    407       1.4840      2.00000
    408       1.4985      2.00000
    409       1.5067      2.00000
    410       1.5146      2.00000
    411       1.5556      2.00000
    412       1.5595      2.00000
    413       1.5817      2.00000
    414       1.5848      2.00000
    415       1.5999      2.00000
    416       1.6144      2.00000
    417       1.6238      2.00000
    418       1.6444      2.00000
    419       1.6766      2.00000
    420       1.7069      2.00000
    421       1.7221      2.00000
    422       1.7418      2.00000
    423       1.7466      2.00000
    424       1.7597      2.00000
    425       1.7670      2.00000
    426       1.7978      2.00000
    427       1.8283      2.00000
    428       1.8819      2.00000
    429       1.9217      2.00000
    430       1.9325      2.00000
    431       1.9939      2.00000
    432       2.0284      2.00000
    433       7.6133      0.00000
    434       7.9579      0.00000
    435       8.0494      0.00000
    436       8.1079      0.00000
    437       8.1921      0.00000
    438       8.2183      0.00000
    439       8.2924      0.00000
    440       8.3911      0.00000
    441       8.4105      0.00000
    442       8.4515      0.00000
    443       8.4770      0.00000
    444       8.5133      0.00000
    445       8.5438      0.00000
    446       8.5984      0.00000
    447       8.6069      0.00000
    448       8.6459      0.00000
    449       8.6526      0.00000
    450       8.6724      0.00000
    451       8.7015      0.00000
    452       8.7513      0.00000
    453       8.7706      0.00000
    454       8.8011      0.00000
    455       8.8063      0.00000
    456       8.8205      0.00000
    457       8.8479      0.00000
    458       8.8653      0.00000
    459       8.8872      0.00000
    460       8.9162      0.00000
    461       8.9212      0.00000
    462       8.9685      0.00000
    463       8.9873      0.00000
    464       9.0003      0.00000
    465       9.0177      0.00000
    466       9.0540      0.00000
    467       9.0786      0.00000
    468       9.0879      0.00000
    469       9.1093      0.00000
    470       9.1219      0.00000
    471       9.1493      0.00000
    472       9.1518      0.00000
    473       9.1604      0.00000
    474       9.1721      0.00000
    475       9.2024      0.00000
    476       9.2122      0.00000
    477       9.2422      0.00000
    478       9.2525      0.00000
    479       9.2621      0.00000
    480       9.2792      0.00000
    481       9.2888      0.00000
    482       9.2909      0.00000
    483       9.3061      0.00000
    484       9.3276      0.00000
    485       9.3448      0.00000
    486       9.3587      0.00000
    487       9.3630      0.00000
    488       9.3813      0.00000
    489       9.3911      0.00000
    490       9.4085      0.00000
    491       9.4301      0.00000
    492       9.4381      0.00000
    493       9.4469      0.00000
    494       9.4654      0.00000
    495       9.4977      0.00000
    496       9.5019      0.00000
    497       9.5197      0.00000
    498       9.5379      0.00000
    499       9.5428      0.00000
    500       9.5666      0.00000
    501       9.5760      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5970      0.00000
    505       9.6164      0.00000
    506       9.6316      0.00000
    507       9.6474      0.00000
    508       9.6594      0.00000
    509       9.6702      0.00000
    510       9.6768      0.00000
    511       9.6915      0.00000
    512       9.7030      0.00000
    513       9.7110      0.00000
    514       9.7364      0.00000
    515       9.7501      0.00000
    516       9.7601      0.00000
    517       9.7922      0.00000
    518       9.8094      0.00000
    519       9.8193      0.00000
    520       9.8320      0.00000
    521       9.8507      0.00000
    522       9.8683      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2189      2.00000
      3     -36.1957      2.00000
      4     -36.1629      2.00000
      5     -36.1469      2.00000
      6     -36.0860      2.00000
      7     -36.0616      2.00000
      8     -36.0260      2.00000
      9     -35.9758      2.00000
     10     -35.9567      2.00000
     11     -35.9194      2.00000
     12     -35.8778      2.00000
     13     -35.8533      2.00000
     14     -35.8431      2.00000
     15     -35.8220      2.00000
     16     -35.8135      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6857      2.00000
     20     -35.6602      2.00000
     21     -35.6490      2.00000
     22     -35.5901      2.00000
     23     -35.5781      2.00000
     24     -35.5763      2.00000
     25     -35.5041      2.00000
     26     -35.5011      2.00000
     27     -35.4923      2.00000
     28     -35.4727      2.00000
     29     -35.4462      2.00000
     30     -35.4431      2.00000
     31     -18.6528      2.00000
     32     -18.5391      2.00000
     33     -18.5311      2.00000
     34     -18.4253      2.00000
     35     -18.3792      2.00000
     36     -18.3193      2.00000
     37     -18.2571      2.00000
     38     -18.2507      2.00000
     39     -18.1977      2.00000
     40     -18.1674      2.00000
     41     -18.0975      2.00000
     42     -18.0839      2.00000
     43     -18.0652      2.00000
     44     -18.0557      2.00000
     45     -18.0289      2.00000
     46     -18.0031      2.00000
     47     -17.9761      2.00000
     48     -17.9274      2.00000
     49     -17.8653      2.00000
     50     -17.6051      2.00000
     51     -17.5745      2.00000
     52     -17.5175      2.00000
     53     -17.4986      2.00000
     54     -17.4442      2.00000
     55     -17.4234      2.00000
     56     -17.4134      2.00000
     57     -17.4076      2.00000
     58     -17.3616      2.00000
     59     -17.3563      2.00000
     60     -17.3273      2.00000
     61     -17.3175      2.00000
     62     -17.2946      2.00000
     63     -17.2640      2.00000
     64     -17.2530      2.00000
     65     -17.2367      2.00000
     66     -17.2211      2.00000
     67     -17.2135      2.00000
     68     -17.2064      2.00000
     69     -17.1982      2.00000
     70     -17.1631      2.00000
     71     -17.1514      2.00000
     72     -17.1425      2.00000
     73     -17.1354      2.00000
     74     -17.1217      2.00000
     75     -17.1194      2.00000
     76     -17.1099      2.00000
     77     -17.0958      2.00000
     78     -17.0899      2.00000
     79     -17.0761      2.00000
     80     -17.0673      2.00000
     81     -17.0445      2.00000
     82     -17.0391      2.00000
     83     -17.0311      2.00000
     84     -17.0187      2.00000
     85     -17.0053      2.00000
     86     -17.0001      2.00000
     87     -16.9915      2.00000
     88     -16.9801      2.00000
     89     -16.9679      2.00000
     90     -16.9640      2.00000
     91     -16.9483      2.00000
     92     -16.9462      2.00000
     93     -16.9336      2.00000
     94     -16.9255      2.00000
     95     -16.9133      2.00000
     96     -16.8956      2.00000
     97     -16.8913      2.00000
     98     -16.8849      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8439      2.00000
    102     -16.8417      2.00000
    103     -16.8366      2.00000
    104     -16.8269      2.00000
    105     -16.8162      2.00000
    106     -16.8108      2.00000
    107     -16.7969      2.00000
    108     -16.7731      2.00000
    109     -16.7665      2.00000
    110     -16.7534      2.00000
    111     -16.7486      2.00000
    112     -16.7429      2.00000
    113     -16.7328      2.00000
    114     -16.7210      2.00000
    115     -16.7149      2.00000
    116     -16.7097      2.00000
    117     -16.7036      2.00000
    118     -16.6938      2.00000
    119     -16.6765      2.00000
    120     -16.6525      2.00000
    121     -16.6392      2.00000
    122     -16.6277      2.00000
    123     -16.6161      2.00000
    124     -16.6052      2.00000
    125     -16.5958      2.00000
    126     -16.5917      2.00000
    127     -16.5851      2.00000
    128     -16.5680      2.00000
    129     -16.5552      2.00000
    130     -16.5529      2.00000
    131     -16.5366      2.00000
    132     -16.5140      2.00000
    133     -16.4932      2.00000
    134     -16.4707      2.00000
    135     -16.4432      2.00000
    136     -16.4104      2.00000
    137     -16.3995      2.00000
    138     -16.3850      2.00000
    139     -16.3557      2.00000
    140     -15.7269      2.00000
    141     -15.6795      2.00000
    142     -15.6655      2.00000
    143     -15.6107      2.00000
    144     -15.5543      2.00000
    145     -15.5068      2.00000
    146     -15.4918      2.00000
    147     -15.4880      2.00000
    148     -15.4486      2.00000
    149     -15.4327      2.00000
    150     -15.4267      2.00000
    151     -15.3862      2.00000
    152     -15.3617      2.00000
    153     -15.3582      2.00000
    154     -15.3437      2.00000
    155     -15.3345      2.00000
    156     -15.3141      2.00000
    157     -15.2841      2.00000
    158     -15.2772      2.00000
    159     -15.2624      2.00000
    160     -15.2292      2.00000
    161     -15.2148      2.00000
    162     -15.2125      2.00000
    163     -15.1938      2.00000
    164     -15.1876      2.00000
    165     -15.1841      2.00000
    166     -15.1614      2.00000
    167     -15.1535      2.00000
    168     -15.1437      2.00000
    169     -15.1229      2.00000
    170     -15.1163      2.00000
    171     -15.1069      2.00000
    172     -15.0849      2.00000
    173     -15.0666      2.00000
    174     -15.0633      2.00000
    175     -15.0573      2.00000
    176     -15.0559      2.00000
    177     -15.0167      2.00000
    178     -15.0151      2.00000
    179     -15.0072      2.00000
    180     -14.9770      2.00000
    181     -14.9668      2.00000
    182     -14.9537      2.00000
    183     -14.9436      2.00000
    184     -14.9219      2.00000
    185     -14.9033      2.00000
    186     -14.9022      2.00000
    187     -14.8801      2.00000
    188     -14.8611      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8032      2.00000
    192     -14.7821      2.00000
    193     -14.7728      2.00000
    194     -14.7456      2.00000
    195     -14.6421      2.00000
    196     -14.6325      2.00000
    197     -14.5257      2.00000
    198     -14.4749      2.00000
    199      -6.1960      2.00000
    200      -5.3657      2.00000
    201      -5.2762      2.00000
    202      -5.2107      2.00000
    203      -5.1311      2.00000
    204      -5.0457      2.00000
    205      -5.0199      2.00000
    206      -4.9979      2.00000
    207      -4.9456      2.00000
    208      -4.9197      2.00000
    209      -4.9101      2.00000
    210      -4.8184      2.00000
    211      -4.8025      2.00000
    212      -4.7803      2.00000
    213      -4.7088      2.00000
    214      -4.6876      2.00000
    215      -4.6689      2.00000
    216      -4.6177      2.00000
    217      -4.5488      2.00000
    218      -3.5582      2.00000
    219      -3.4036      2.00000
    220      -3.2914      2.00000
    221      -3.2573      2.00000
    222      -3.1884      2.00000
    223      -3.1513      2.00000
    224      -3.1344      2.00000
    225      -3.1116      2.00000
    226      -3.0725      2.00000
    227      -3.0371      2.00000
    228      -3.0103      2.00000
    229      -2.9776      2.00000
    230      -2.9682      2.00000
    231      -2.9651      2.00000
    232      -2.9554      2.00000
    233      -2.9174      2.00000
    234      -2.8854      2.00000
    235      -2.8780      2.00000
    236      -2.8320      2.00000
    237      -2.8073      2.00000
    238      -2.7941      2.00000
    239      -2.7684      2.00000
    240      -2.7580      2.00000
    241      -2.7411      2.00000
    242      -2.7228      2.00000
    243      -2.7151      2.00000
    244      -2.7053      2.00000
    245      -2.6885      2.00000
    246      -2.6832      2.00000
    247      -2.6612      2.00000
    248      -2.6400      2.00000
    249      -2.6283      2.00000
    250      -2.5989      2.00000
    251      -2.5827      2.00000
    252      -2.5517      2.00000
    253      -2.5378      2.00000
    254      -2.5306      2.00000
    255      -2.5071      2.00000
    256      -2.4967      2.00000
    257      -2.4858      2.00000
    258      -2.4522      2.00000
    259      -2.4194      2.00000
    260      -2.4020      2.00000
    261      -2.3879      2.00000
    262      -2.3696      2.00000
    263      -2.3664      2.00000
    264      -2.3335      2.00000
    265      -2.2950      2.00000
    266      -2.2837      2.00000
    267      -2.2779      2.00000
    268      -2.2359      2.00000
    269      -2.2262      2.00000
    270      -2.2168      2.00000
    271      -2.1742      2.00000
    272      -2.1462      2.00000
    273      -2.1235      2.00000
    274      -2.1014      2.00000
    275      -2.0666      2.00000
    276      -1.9475      2.00000
    277      -1.6340      2.00000
    278      -1.2408      2.00000
    279      -1.1896      2.00000
    280      -1.1070      2.00000
    281      -1.0829      2.00000
    282      -1.0218      2.00000
    283      -0.9639      2.00000
    284      -0.9456      2.00000
    285      -0.9237      2.00000
    286      -0.8663      2.00000
    287      -0.8473      2.00000
    288      -0.8160      2.00000
    289      -0.8098      2.00000
    290      -0.7870      2.00000
    291      -0.7654      2.00000
    292      -0.7356      2.00000
    293      -0.7219      2.00000
    294      -0.7087      2.00000
    295      -0.6932      2.00000
    296      -0.6815      2.00000
    297      -0.6447      2.00000
    298      -0.6202      2.00000
    299      -0.6183      2.00000
    300      -0.6043      2.00000
    301      -0.5765      2.00000
    302      -0.5663      2.00000
    303      -0.5555      2.00000
    304      -0.5292      2.00000
    305      -0.5250      2.00000
    306      -0.4883      2.00000
    307      -0.4697      2.00000
    308      -0.4649      2.00000
    309      -0.4573      2.00000
    310      -0.4302      2.00000
    311      -0.4105      2.00000
    312      -0.4023      2.00000
    313      -0.3674      2.00000
    314      -0.3633      2.00000
    315      -0.3505      2.00000
    316      -0.3335      2.00000
    317      -0.3225      2.00000
    318      -0.3145      2.00000
    319      -0.2974      2.00000
    320      -0.2786      2.00000
    321      -0.2755      2.00000
    322      -0.2440      2.00000
    323      -0.2410      2.00000
    324      -0.2381      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1728      2.00000
    328      -0.1554      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1314      2.00000
    332      -0.1164      2.00000
    333      -0.0729      2.00000
    334      -0.0594      2.00000
    335      -0.0355      2.00000
    336      -0.0209      2.00000
    337      -0.0040      2.00000
    338       0.0007      2.00000
    339       0.0270      2.00000
    340       0.0416      2.00000
    341       0.0614      2.00000
    342       0.0758      2.00000
    343       0.0880      2.00000
    344       0.1275      2.00000
    345       0.1576      2.00000
    346       0.1750      2.00000
    347       0.1777      2.00000
    348       0.2063      2.00000
    349       0.2232      2.00000
    350       0.2382      2.00000
    351       0.2542      2.00000
    352       0.2726      2.00000
    353       0.3021      2.00000
    354       0.3205      2.00000
    355       0.3304      2.00000
    356       0.3658      2.00000
    357       0.3918      2.00000
    358       0.4159      2.00000
    359       0.4392      2.00000
    360       0.4621      2.00000
    361       0.4832      2.00000
    362       0.5079      2.00000
    363       0.5321      2.00000
    364       0.5672      2.00000
    365       0.6238      2.00000
    366       0.6748      2.00000
    367       0.6853      2.00000
    368       0.7058      2.00000
    369       0.7085      2.00000
    370       0.7698      2.00000
    371       0.8247      2.00000
    372       0.8762      2.00000
    373       0.9253      2.00000
    374       0.9633      2.00000
    375       0.9910      2.00000
    376       1.0115      2.00000
    377       1.0426      2.00000
    378       1.0583      2.00000
    379       1.0786      2.00000
    380       1.0863      2.00000
    381       1.1159      2.00000
    382       1.1200      2.00000
    383       1.1369      2.00000
    384       1.1627      2.00000
    385       1.1867      2.00000
    386       1.1971      2.00000
    387       1.2151      2.00000
    388       1.2345      2.00000
    389       1.2567      2.00000
    390       1.2625      2.00000
    391       1.2738      2.00000
    392       1.2847      2.00000
    393       1.2915      2.00000
    394       1.3148      2.00000
    395       1.3274      2.00000
    396       1.3381      2.00000
    397       1.3573      2.00000
    398       1.3726      2.00000
    399       1.3970      2.00000
    400       1.4000      2.00000
    401       1.4083      2.00000
    402       1.4196      2.00000
    403       1.4311      2.00000
    404       1.4425      2.00000
    405       1.4625      2.00000
    406       1.4731      2.00000
    407       1.4773      2.00000
    408       1.4861      2.00000
    409       1.4954      2.00000
    410       1.5034      2.00000
    411       1.5442      2.00000
    412       1.5548      2.00000
    413       1.5725      2.00000
    414       1.5840      2.00000
    415       1.5982      2.00000
    416       1.6162      2.00000
    417       1.6271      2.00000
    418       1.6691      2.00000
    419       1.6776      2.00000
    420       1.7121      2.00000
    421       1.7275      2.00000
    422       1.7319      2.00000
    423       1.7437      2.00000
    424       1.7571      2.00000
    425       1.7728      2.00000
    426       1.7990      2.00000
    427       1.8282      2.00000
    428       1.8836      2.00000
    429       1.9162      2.00000
    430       1.9350      2.00000
    431       1.9962      2.00000
    432       2.0289      2.00000
    433       7.6376      0.00000
    434       7.9541      0.00000
    435       8.0704      0.00000
    436       8.1181      0.00000
    437       8.1594      0.00000
    438       8.1950      0.00000
    439       8.3074      0.00000
    440       8.3934      0.00000
    441       8.4017      0.00000
    442       8.4379      0.00000
    443       8.4674      0.00000
    444       8.4893      0.00000
    445       8.5238      0.00000
    446       8.5717      0.00000
    447       8.6099      0.00000
    448       8.6157      0.00000
    449       8.6476      0.00000
    450       8.7064      0.00000
    451       8.7376      0.00000
    452       8.7723      0.00000
    453       8.7876      0.00000
    454       8.7998      0.00000
    455       8.8145      0.00000
    456       8.8310      0.00000
    457       8.8543      0.00000
    458       8.9017      0.00000
    459       8.9157      0.00000
    460       8.9179      0.00000
    461       8.9469      0.00000
    462       8.9541      0.00000
    463       8.9761      0.00000
    464       8.9900      0.00000
    465       9.0289      0.00000
    466       9.0449      0.00000
    467       9.0701      0.00000
    468       9.0789      0.00000
    469       9.1033      0.00000
    470       9.1169      0.00000
    471       9.1251      0.00000
    472       9.1400      0.00000
    473       9.1608      0.00000
    474       9.1808      0.00000
    475       9.1943      0.00000
    476       9.2046      0.00000
    477       9.2402      0.00000
    478       9.2433      0.00000
    479       9.2559      0.00000
    480       9.2826      0.00000
    481       9.2859      0.00000
    482       9.2974      0.00000
    483       9.3153      0.00000
    484       9.3303      0.00000
    485       9.3392      0.00000
    486       9.3460      0.00000
    487       9.3596      0.00000
    488       9.3764      0.00000
    489       9.3840      0.00000
    490       9.4061      0.00000
    491       9.4268      0.00000
    492       9.4512      0.00000
    493       9.4593      0.00000
    494       9.4682      0.00000
    495       9.4843      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5271      0.00000
    499       9.5439      0.00000
    500       9.5507      0.00000
    501       9.5716      0.00000
    502       9.5808      0.00000
    503       9.5862      0.00000
    504       9.5958      0.00000
    505       9.6137      0.00000
    506       9.6228      0.00000
    507       9.6411      0.00000
    508       9.6530      0.00000
    509       9.6539      0.00000
    510       9.6730      0.00000
    511       9.6842      0.00000
    512       9.6933      0.00000
    513       9.7137      0.00000
    514       9.7333      0.00000
    515       9.7558      0.00000
    516       9.7745      0.00000
    517       9.7909      0.00000
    518       9.7948      0.00000
    519       9.8019      0.00000
    520       9.8374      0.00000
    521       9.8528      0.00000
    522       9.8560      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3684      2.00000
      2     -36.2189      2.00000
      3     -36.1957      2.00000
      4     -36.1629      2.00000
      5     -36.1469      2.00000
      6     -36.0860      2.00000
      7     -36.0616      2.00000
      8     -36.0260      2.00000
      9     -35.9758      2.00000
     10     -35.9567      2.00000
     11     -35.9194      2.00000
     12     -35.8778      2.00000
     13     -35.8533      2.00000
     14     -35.8431      2.00000
     15     -35.8220      2.00000
     16     -35.8135      2.00000
     17     -35.7596      2.00000
     18     -35.7367      2.00000
     19     -35.6857      2.00000
     20     -35.6602      2.00000
     21     -35.6490      2.00000
     22     -35.5901      2.00000
     23     -35.5781      2.00000
     24     -35.5763      2.00000
     25     -35.5041      2.00000
     26     -35.5011      2.00000
     27     -35.4923      2.00000
     28     -35.4727      2.00000
     29     -35.4462      2.00000
     30     -35.4431      2.00000
     31     -18.6411      2.00000
     32     -18.5452      2.00000
     33     -18.5260      2.00000
     34     -18.4408      2.00000
     35     -18.3485      2.00000
     36     -18.3205      2.00000
     37     -18.2693      2.00000
     38     -18.2400      2.00000
     39     -18.2015      2.00000
     40     -18.1695      2.00000
     41     -18.1170      2.00000
     42     -18.0844      2.00000
     43     -18.0822      2.00000
     44     -18.0606      2.00000
     45     -18.0297      2.00000
     46     -18.0009      2.00000
     47     -17.9808      2.00000
     48     -17.9271      2.00000
     49     -17.8630      2.00000
     50     -17.6226      2.00000
     51     -17.5415      2.00000
     52     -17.5057      2.00000
     53     -17.4933      2.00000
     54     -17.4832      2.00000
     55     -17.4511      2.00000
     56     -17.3911      2.00000
     57     -17.3713      2.00000
     58     -17.3448      2.00000
     59     -17.3328      2.00000
     60     -17.3221      2.00000
     61     -17.3031      2.00000
     62     -17.2926      2.00000
     63     -17.2789      2.00000
     64     -17.2688      2.00000
     65     -17.2443      2.00000
     66     -17.2350      2.00000
     67     -17.2127      2.00000
     68     -17.2078      2.00000
     69     -17.1937      2.00000
     70     -17.1714      2.00000
     71     -17.1640      2.00000
     72     -17.1433      2.00000
     73     -17.1340      2.00000
     74     -17.1257      2.00000
     75     -17.1118      2.00000
     76     -17.1111      2.00000
     77     -17.0972      2.00000
     78     -17.0770      2.00000
     79     -17.0736      2.00000
     80     -17.0604      2.00000
     81     -17.0524      2.00000
     82     -17.0392      2.00000
     83     -17.0362      2.00000
     84     -17.0182      2.00000
     85     -17.0100      2.00000
     86     -16.9922      2.00000
     87     -16.9851      2.00000
     88     -16.9769      2.00000
     89     -16.9684      2.00000
     90     -16.9622      2.00000
     91     -16.9586      2.00000
     92     -16.9447      2.00000
     93     -16.9400      2.00000
     94     -16.9234      2.00000
     95     -16.9089      2.00000
     96     -16.9000      2.00000
     97     -16.8877      2.00000
     98     -16.8835      2.00000
     99     -16.8716      2.00000
    100     -16.8623      2.00000
    101     -16.8503      2.00000
    102     -16.8436      2.00000
    103     -16.8319      2.00000
    104     -16.8258      2.00000
    105     -16.8204      2.00000
    106     -16.8143      2.00000
    107     -16.7874      2.00000
    108     -16.7743      2.00000
    109     -16.7650      2.00000
    110     -16.7569      2.00000
    111     -16.7455      2.00000
    112     -16.7430      2.00000
    113     -16.7299      2.00000
    114     -16.7219      2.00000
    115     -16.7165      2.00000
    116     -16.7138      2.00000
    117     -16.7084      2.00000
    118     -16.6889      2.00000
    119     -16.6699      2.00000
    120     -16.6414      2.00000
    121     -16.6394      2.00000
    122     -16.6310      2.00000
    123     -16.6173      2.00000
    124     -16.6079      2.00000
    125     -16.5990      2.00000
    126     -16.5876      2.00000
    127     -16.5861      2.00000
    128     -16.5752      2.00000
    129     -16.5531      2.00000
    130     -16.5489      2.00000
    131     -16.5401      2.00000
    132     -16.5172      2.00000
    133     -16.4873      2.00000
    134     -16.4690      2.00000
    135     -16.4486      2.00000
    136     -16.4127      2.00000
    137     -16.3991      2.00000
    138     -16.3809      2.00000
    139     -16.3575      2.00000
    140     -15.7554      2.00000
    141     -15.6771      2.00000
    142     -15.6419      2.00000
    143     -15.6023      2.00000
    144     -15.5569      2.00000
    145     -15.5093      2.00000
    146     -15.4934      2.00000
    147     -15.4842      2.00000
    148     -15.4562      2.00000
    149     -15.4383      2.00000
    150     -15.4042      2.00000
    151     -15.3784      2.00000
    152     -15.3604      2.00000
    153     -15.3473      2.00000
    154     -15.3423      2.00000
    155     -15.3361      2.00000
    156     -15.3153      2.00000
    157     -15.2884      2.00000
    158     -15.2701      2.00000
    159     -15.2599      2.00000
    160     -15.2425      2.00000
    161     -15.2269      2.00000
    162     -15.2133      2.00000
    163     -15.1932      2.00000
    164     -15.1913      2.00000
    165     -15.1862      2.00000
    166     -15.1587      2.00000
    167     -15.1481      2.00000
    168     -15.1450      2.00000
    169     -15.1341      2.00000
    170     -15.1233      2.00000
    171     -15.0967      2.00000
    172     -15.0853      2.00000
    173     -15.0727      2.00000
    174     -15.0616      2.00000
    175     -15.0557      2.00000
    176     -15.0538      2.00000
    177     -15.0210      2.00000
    178     -15.0160      2.00000
    179     -15.0110      2.00000
    180     -14.9769      2.00000
    181     -14.9713      2.00000
    182     -14.9522      2.00000
    183     -14.9376      2.00000
    184     -14.9273      2.00000
    185     -14.9004      2.00000
    186     -14.8967      2.00000
    187     -14.8845      2.00000
    188     -14.8646      2.00000
    189     -14.8425      2.00000
    190     -14.8396      2.00000
    191     -14.8055      2.00000
    192     -14.7805      2.00000
    193     -14.7733      2.00000
    194     -14.7469      2.00000
    195     -14.6413      2.00000
    196     -14.6320      2.00000
    197     -14.5254      2.00000
    198     -14.4750      2.00000
    199      -6.1892      2.00000
    200      -5.3944      2.00000
    201      -5.2710      2.00000
    202      -5.1769      2.00000
    203      -5.1444      2.00000
    204      -5.0431      2.00000
    205      -5.0154      2.00000
    206      -5.0051      2.00000
    207      -4.9491      2.00000
    208      -4.9202      2.00000
    209      -4.9068      2.00000
    210      -4.8215      2.00000
    211      -4.7951      2.00000
    212      -4.7907      2.00000
    213      -4.7082      2.00000
    214      -4.6907      2.00000
    215      -4.6644      2.00000
    216      -4.6154      2.00000
    217      -4.5483      2.00000
    218      -3.5253      2.00000
    219      -3.3808      2.00000
    220      -3.2998      2.00000
    221      -3.2583      2.00000
    222      -3.1807      2.00000
    223      -3.1503      2.00000
    224      -3.1130      2.00000
    225      -3.0917      2.00000
    226      -3.0667      2.00000
    227      -3.0369      2.00000
    228      -3.0141      2.00000
    229      -2.9994      2.00000
    230      -2.9822      2.00000
    231      -2.9782      2.00000
    232      -2.9499      2.00000
    233      -2.9266      2.00000
    234      -2.8769      2.00000
    235      -2.8603      2.00000
    236      -2.8170      2.00000
    237      -2.8073      2.00000
    238      -2.7729      2.00000
    239      -2.7602      2.00000
    240      -2.7549      2.00000
    241      -2.7412      2.00000
    242      -2.7307      2.00000
    243      -2.7223      2.00000
    244      -2.6946      2.00000
    245      -2.6849      2.00000
    246      -2.6785      2.00000
    247      -2.6509      2.00000
    248      -2.6403      2.00000
    249      -2.6233      2.00000
    250      -2.5933      2.00000
    251      -2.5893      2.00000
    252      -2.5812      2.00000
    253      -2.5505      2.00000
    254      -2.5305      2.00000
    255      -2.5272      2.00000
    256      -2.5124      2.00000
    257      -2.4879      2.00000
    258      -2.4496      2.00000
    259      -2.4295      2.00000
    260      -2.4239      2.00000
    261      -2.4055      2.00000
    262      -2.3841      2.00000
    263      -2.3647      2.00000
    264      -2.3374      2.00000
    265      -2.3264      2.00000
    266      -2.2863      2.00000
    267      -2.2742      2.00000
    268      -2.2451      2.00000
    269      -2.2211      2.00000
    270      -2.2171      2.00000
    271      -2.1789      2.00000
    272      -2.1462      2.00000
    273      -2.1269      2.00000
    274      -2.0971      2.00000
    275      -2.0623      2.00000
    276      -1.9490      2.00000
    277      -1.6336      2.00000
    278      -1.3567      2.00000
    279      -1.2037      2.00000
    280      -1.0933      2.00000
    281      -1.0452      2.00000
    282      -1.0124      2.00000
    283      -0.9833      2.00000
    284      -0.9369      2.00000
    285      -0.9139      2.00000
    286      -0.8554      2.00000
    287      -0.8295      2.00000
    288      -0.8195      2.00000
    289      -0.7928      2.00000
    290      -0.7734      2.00000
    291      -0.7538      2.00000
    292      -0.7382      2.00000
    293      -0.7261      2.00000
    294      -0.7020      2.00000
    295      -0.6836      2.00000
    296      -0.6708      2.00000
    297      -0.6467      2.00000
    298      -0.6414      2.00000
    299      -0.6208      2.00000
    300      -0.6025      2.00000
    301      -0.5998      2.00000
    302      -0.5813      2.00000
    303      -0.5545      2.00000
    304      -0.5356      2.00000
    305      -0.5070      2.00000
    306      -0.4941      2.00000
    307      -0.4708      2.00000
    308      -0.4577      2.00000
    309      -0.4449      2.00000
    310      -0.4395      2.00000
    311      -0.4038      2.00000
    312      -0.3903      2.00000
    313      -0.3648      2.00000
    314      -0.3506      2.00000
    315      -0.3463      2.00000
    316      -0.3296      2.00000
    317      -0.3185      2.00000
    318      -0.3132      2.00000
    319      -0.2994      2.00000
    320      -0.2844      2.00000
    321      -0.2640      2.00000
    322      -0.2470      2.00000
    323      -0.2340      2.00000
    324      -0.2224      2.00000
    325      -0.2185      2.00000
    326      -0.1947      2.00000
    327      -0.1781      2.00000
    328      -0.1616      2.00000
    329      -0.1391      2.00000
    330      -0.1341      2.00000
    331      -0.1203      2.00000
    332      -0.1020      2.00000
    333      -0.0874      2.00000
    334      -0.0690      2.00000
    335      -0.0394      2.00000
    336      -0.0209      2.00000
    337      -0.0119      2.00000
    338       0.0024      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0614      2.00000
    342       0.0911      2.00000
    343       0.0983      2.00000
    344       0.1220      2.00000
    345       0.1472      2.00000
    346       0.1806      2.00000
    347       0.1907      2.00000
    348       0.2018      2.00000
    349       0.2159      2.00000
    350       0.2387      2.00000
    351       0.2459      2.00000
    352       0.2742      2.00000
    353       0.2982      2.00000
    354       0.3242      2.00000
    355       0.3303      2.00000
    356       0.3711      2.00000
    357       0.3904      2.00000
    358       0.4186      2.00000
    359       0.4360      2.00000
    360       0.4656      2.00000
    361       0.4831      2.00000
    362       0.5101      2.00000
    363       0.5315      2.00000
    364       0.5651      2.00000
    365       0.6226      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7035      2.00000
    369       0.7167      2.00000
    370       0.7942      2.00000
    371       0.8494      2.00000
    372       0.8879      2.00000
    373       0.9207      2.00000
    374       0.9337      2.00000
    375       0.9696      2.00000
    376       1.0031      2.00000
    377       1.0517      2.00000
    378       1.0745      2.00000
    379       1.0891      2.00000
    380       1.0939      2.00000
    381       1.0961      2.00000
    382       1.1127      2.00000
    383       1.1205      2.00000
    384       1.1456      2.00000
    385       1.1891      2.00000
    386       1.1944      2.00000
    387       1.2173      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2675      2.00000
    391       1.2739      2.00000
    392       1.2878      2.00000
    393       1.3062      2.00000
    394       1.3218      2.00000
    395       1.3267      2.00000
    396       1.3289      2.00000
    397       1.3447      2.00000
    398       1.3625      2.00000
    399       1.3861      2.00000
    400       1.3968      2.00000
    401       1.4059      2.00000
    402       1.4095      2.00000
    403       1.4354      2.00000
    404       1.4424      2.00000
    405       1.4669      2.00000
    406       1.4744      2.00000
    407       1.4825      2.00000
    408       1.4865      2.00000
    409       1.5074      2.00000
    410       1.5150      2.00000
    411       1.5566      2.00000
    412       1.5641      2.00000
    413       1.5745      2.00000
    414       1.5859      2.00000
    415       1.5959      2.00000
    416       1.6184      2.00000
    417       1.6283      2.00000
    418       1.6466      2.00000
    419       1.6787      2.00000
    420       1.7081      2.00000
    421       1.7166      2.00000
    422       1.7301      2.00000
    423       1.7478      2.00000
    424       1.7622      2.00000
    425       1.7724      2.00000
    426       1.7974      2.00000
    427       1.8236      2.00000
    428       1.8879      2.00000
    429       1.9195      2.00000
    430       1.9350      2.00000
    431       1.9962      2.00000
    432       2.0259      2.00000
    433       7.5777      0.00000
    434       7.9535      0.00000
    435       8.0347      0.00000
    436       8.1136      0.00000
    437       8.1487      0.00000
    438       8.1738      0.00000
    439       8.3370      0.00000
    440       8.3590      0.00000
    441       8.4078      0.00000
    442       8.4265      0.00000
    443       8.4932      0.00000
    444       8.5110      0.00000
    445       8.5325      0.00000
    446       8.5776      0.00000
    447       8.6365      0.00000
    448       8.6483      0.00000
    449       8.6636      0.00000
    450       8.6732      0.00000
    451       8.7388      0.00000
    452       8.7509      0.00000
    453       8.7649      0.00000
    454       8.8002      0.00000
    455       8.8237      0.00000
    456       8.8276      0.00000
    457       8.8498      0.00000
    458       8.8729      0.00000
    459       8.9168      0.00000
    460       8.9254      0.00000
    461       8.9521      0.00000
    462       8.9764      0.00000
    463       8.9856      0.00000
    464       9.0051      0.00000
    465       9.0240      0.00000
    466       9.0448      0.00000
    467       9.0622      0.00000
    468       9.0954      0.00000
    469       9.0978      0.00000
    470       9.1230      0.00000
    471       9.1419      0.00000
    472       9.1611      0.00000
    473       9.1727      0.00000
    474       9.1856      0.00000
    475       9.1959      0.00000
    476       9.2186      0.00000
    477       9.2304      0.00000
    478       9.2430      0.00000
    479       9.2653      0.00000
    480       9.2809      0.00000
    481       9.2896      0.00000
    482       9.2963      0.00000
    483       9.3061      0.00000
    484       9.3214      0.00000
    485       9.3315      0.00000
    486       9.3558      0.00000
    487       9.3706      0.00000
    488       9.3766      0.00000
    489       9.4018      0.00000
    490       9.4247      0.00000
    491       9.4268      0.00000
    492       9.4346      0.00000
    493       9.4499      0.00000
    494       9.4668      0.00000
    495       9.4843      0.00000
    496       9.5018      0.00000
    497       9.5237      0.00000
    498       9.5342      0.00000
    499       9.5489      0.00000
    500       9.5636      0.00000
    501       9.5665      0.00000
    502       9.5732      0.00000
    503       9.5876      0.00000
    504       9.6089      0.00000
    505       9.6140      0.00000
    506       9.6344      0.00000
    507       9.6576      0.00000
    508       9.6648      0.00000
    509       9.6727      0.00000
    510       9.6813      0.00000
    511       9.7007      0.00000
    512       9.7208      0.00000
    513       9.7308      0.00000
    514       9.7427      0.00000
    515       9.7455      0.00000
    516       9.7632      0.00000
    517       9.7754      0.00000
    518       9.8018      0.00000
    519       9.8161      0.00000
    520       9.8363      0.00000
    521       9.8497      0.00000
    522       9.8505      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.084   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.084   0.026  -8.592  -0.053  -0.035  10.339   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.339   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.35717-16737.57015-15832.57923    30.00846    23.01989     6.56653
  Hartree  5547.84004  5651.05363  6121.56706    10.73693    18.88653     6.79669
  E(xc)   -4053.92657 -4053.10458 -4048.89706     0.22279     0.13458     0.03192
  Local   -1860.36407 -2161.15462 -3502.96096   -29.61082   -44.38409   -14.24032
  n-local -2182.68757 -2181.16646 -2199.55970     1.04606     0.18263     0.31074
  augment  1164.26887  1162.44015  1166.39101    -0.89052     0.21333     0.02594
  Kinetic 15136.75987 15103.93375 15082.27016   -16.00374     1.97665     0.20084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.56311   -51.66479   -49.86525    -4.49083     0.02952    -0.30766
  in kB     -47.48855   -50.52160   -48.76188    -4.39146     0.02887    -0.30085
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.418E+01 0.101E+03   -.112E+03 0.528E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   -.208E-05 0.760E-04 -.281E-04
   0.102E+03 0.292E+01 0.106E+03   -.121E+03 0.430E+01 -.133E+03   0.196E+02 -.723E+01 0.268E+02   0.159E-04 -.578E-04 0.123E-03
   0.105E+03 0.722E+01 0.901E+02   -.122E+03 0.246E+01 -.116E+03   0.170E+02 -.968E+01 0.264E+02   -.212E-04 0.748E-04 0.106E-03
   -.909E+02 0.148E+01 -.961E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.234E-04 0.841E-04 0.944E-04
   -.108E+03 -.708E+01 -.111E+03   0.126E+03 -.159E+01 0.139E+03   -.176E+02 0.867E+01 -.282E+02   0.708E-04 -.111E-03 -.117E-03
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.918E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.155E-04 0.308E-04 -.228E-04
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.675E+00 0.199E+02 0.267E+02   0.801E-04 -.305E-04 -.465E-04
   -.650E+02 0.859E+02 0.103E+03   0.683E+02 -.107E+03 -.129E+03   -.337E+01 0.210E+02 0.267E+02   0.927E-04 -.435E-04 0.793E-04
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.269E-01 0.207E+02 0.248E+02   -.168E-04 -.481E-04 0.365E-04
   0.458E+02 -.772E+02 -.891E+02   -.442E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   0.244E-04 -.605E-04 0.105E-03
   0.704E+02 -.910E+02 -.110E+03   -.733E+02 0.112E+03 0.137E+03   0.292E+01 -.207E+02 -.272E+02   -.153E-03 -.458E-04 -.435E-04
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.960E+02 0.128E+03   -.818E+00 -.198E+02 -.273E+02   0.286E-05 0.271E-04 -.346E-04
   -.424E+02 -.834E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.597E-05 0.149E-04 0.702E-05
   -.440E+02 -.900E+02 0.102E+03   0.615E+02 0.102E+03 -.129E+03   -.175E+02 -.117E+02 0.269E+02   0.555E-04 -.154E-03 0.192E-03
   -.507E+02 -.923E+02 0.972E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   -.135E-03 0.295E-04 -.548E-05
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.828E+01 -.268E+02   -.615E-04 0.794E-04 0.156E-03
   0.567E+02 0.858E+02 -.118E+03   -.727E+02 -.986E+02 0.143E+03   0.160E+02 0.128E+02 -.249E+02   -.175E-04 -.128E-03 0.470E-05
   0.420E+02 0.774E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.962E+01 -.274E+02   0.331E-04 -.528E-04 -.176E-04
   -.928E+02 -.365E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.934E+01 0.272E+02   0.636E-04 0.855E-04 0.497E-04
   -.889E+02 0.640E+01 0.969E+02   0.106E+03 -.164E+02 -.125E+03   -.175E+02 0.999E+01 0.281E+02   -.926E-04 -.343E-03 -.477E-03
   -.917E+02 -.164E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.962E+01 0.263E+02   0.745E-04 -.953E-05 0.806E-04
   0.874E+02 -.114E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.400E-04 0.231E-04 0.248E-04
   0.851E+02 -.389E+01 -.926E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   0.520E-05 -.989E-04 -.241E-03
   0.878E+02 0.592E+00 -.991E+02   -.105E+03 0.100E+02 0.127E+03   0.174E+02 -.106E+02 -.279E+02   0.677E-04 0.343E-04 0.594E-04
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.525E+00 -.200E+02 0.273E+02   0.123E-03 0.244E-04 0.127E-03
   0.517E+02 -.734E+02 0.928E+02   -.517E+02 0.926E+02 -.121E+03   -.912E-03 -.193E+02 0.284E+02   0.256E-04 -.118E-03 -.440E-03
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.156E+00 -.195E+02 0.267E+02   -.342E-04 -.138E-04 0.810E-04
   -.438E+02 0.750E+02 -.101E+03   0.426E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   0.453E-04 0.836E-05 0.427E-04
   -.508E+02 0.761E+02 -.841E+02   0.487E+02 -.950E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   -.482E-04 -.901E-04 -.277E-03
   -.454E+02 0.701E+02 -.993E+02   0.447E+02 -.894E+02 0.128E+03   0.667E+00 0.193E+02 -.284E+02   -.874E-04 0.709E-04 0.112E-03
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   -.211E-04 -.373E-04 0.531E-05
   0.511E+02 0.573E+02 0.913E+02   -.685E+02 -.618E+02 -.120E+03   0.174E+02 0.453E+01 0.288E+02   0.176E-03 0.132E-03 -.123E-03
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.169E+02 0.959E+01 0.267E+02   0.140E-04 0.434E-04 0.111E-03
   -.429E+02 -.753E+02 -.101E+03   0.604E+02 0.840E+02 0.129E+03   -.175E+02 -.863E+01 -.271E+02   0.174E-05 0.278E-04 0.473E-05
   -.467E+02 -.611E+02 -.107E+03   0.633E+02 0.686E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   -.101E-04 0.203E-03 -.170E-03
   -.405E+02 -.734E+02 -.984E+02   0.580E+02 0.812E+02 0.127E+03   -.176E+02 -.781E+01 -.283E+02   -.827E-05 -.712E-04 0.779E-04
   -.655E+02 -.238E+02 0.631E+00   0.912E+02 0.429E+02 -.548E+00   -.258E+02 -.191E+02 -.830E-01   -.649E-04 -.262E-04 -.292E-05
   -.672E+02 -.232E+02 0.260E+01   0.928E+02 0.435E+02 -.219E+01   -.256E+02 -.203E+02 -.414E+00   -.174E-03 0.558E-04 -.728E-04
   -.741E+02 -.195E+02 0.992E+01   0.100E+03 0.376E+02 -.105E+02   -.261E+02 -.182E+02 0.551E+00   0.106E-03 -.211E-05 0.571E-04
   0.667E+02 0.234E+02 0.257E+01   -.927E+02 -.420E+02 -.263E+01   0.260E+02 0.187E+02 0.598E-01   -.729E-04 0.694E-05 0.164E-03
   0.781E+02 0.173E+02 -.259E+01   -.102E+03 -.386E+02 0.225E+01   0.240E+02 0.214E+02 0.335E+00   -.741E-04 0.393E-04 -.231E-03
   0.615E+02 0.239E+02 -.563E+00   -.872E+02 -.431E+02 0.940E+00   0.257E+02 0.192E+02 -.377E+00   -.524E-04 0.234E-04 0.444E-04
   0.521E+02 -.410E+02 -.125E+01   -.816E+02 0.537E+02 0.139E+01   0.295E+02 -.127E+02 -.135E+00   0.343E-04 0.941E-04 0.314E-04
   0.534E+02 -.389E+02 0.249E+01   -.832E+02 0.516E+02 -.279E+01   0.298E+02 -.126E+02 0.305E+00   0.121E-03 0.170E-03 -.353E-05
   0.515E+02 -.414E+02 -.654E-01   -.806E+02 0.551E+02 0.928E+00   0.290E+02 -.137E+02 -.862E+00   0.481E-04 0.292E-04 0.104E-04
   -.512E+02 0.447E+02 0.133E+01   0.803E+02 -.576E+02 -.187E+01   -.291E+02 0.128E+02 0.542E+00   0.539E-04 0.116E-03 0.958E-04
   -.559E+02 0.227E+02 -.794E+01   0.863E+02 -.344E+02 0.789E+01   -.303E+02 0.117E+02 0.563E-01   0.107E-04 0.184E-03 -.145E-03
   -.517E+02 0.438E+02 0.147E+01   0.812E+02 -.564E+02 -.137E+01   -.295E+02 0.127E+02 -.972E-01   -.859E-05 0.576E-04 0.589E-04
   0.108E+02 0.666E+02 0.750E-01   -.697E+01 -.984E+02 0.246E-01   -.378E+01 0.319E+02 -.995E-01   0.530E-04 -.310E-04 0.427E-04
   -.562E+01 0.662E+02 -.523E+01   0.110E+02 -.985E+02 0.618E+01   -.537E+01 0.323E+02 -.958E+00   0.425E-04 -.269E-04 -.673E-04
   0.178E+02 0.700E+02 -.415E+01   -.146E+02 -.102E+03 0.517E+01   -.318E+01 0.317E+02 -.101E+01   -.290E-04 -.945E-04 0.130E-03
   -.933E+01 -.682E+02 -.167E+01   0.569E+01 0.100E+03 0.176E+01   0.364E+01 -.319E+02 -.898E-01   0.102E-03 -.108E-03 0.165E-03
   0.128E+02 -.573E+02 -.328E+01   -.196E+02 0.886E+02 0.291E+01   0.682E+01 -.313E+02 0.368E+00   0.425E-05 -.258E-05 -.178E-03
   -.951E+01 -.669E+02 0.333E+01   0.565E+01 0.988E+02 -.337E+01   0.386E+01 -.319E+02 0.355E-01   0.666E-05 -.279E-04 0.791E-04
   -.858E+02 0.131E+02 0.217E+01   0.114E+03 0.172E+01 -.284E+01   -.285E+02 -.148E+02 0.668E+00   -.726E-04 0.159E-05 0.414E-05
   -.786E+02 0.706E+01 0.191E+02   0.106E+03 0.863E+01 -.223E+02   -.276E+02 -.157E+02 0.321E+01   0.989E-04 0.875E-04 0.378E-05
   -.874E+02 0.126E+02 -.371E+01   0.116E+03 0.219E+01 0.380E+01   -.289E+02 -.148E+02 -.862E-01   0.398E-04 0.374E-04 0.301E-04
   0.840E+02 -.136E+02 0.275E+01   -.113E+03 -.126E+01 -.347E+01   0.285E+02 0.149E+02 0.721E+00   -.113E-03 -.358E-05 0.130E-03
   0.702E+02 0.695E+01 0.583E+00   -.969E+02 -.235E+02 -.821E+00   0.267E+02 0.166E+02 0.243E+00   0.308E-03 0.124E-03 0.466E-04
   0.854E+02 -.127E+02 0.683E+01   -.114E+03 -.214E+01 -.763E+01   0.283E+02 0.149E+02 0.802E+00   -.110E-04 0.560E-05 0.639E-04
   0.320E+02 -.810E+02 0.431E+01   -.590E+02 0.983E+02 -.523E+01   0.270E+02 -.172E+02 0.916E+00   0.176E-05 0.348E-04 -.840E-05
   0.415E+02 -.739E+02 0.893E+01   -.692E+02 0.904E+02 -.114E+02   0.277E+02 -.165E+02 0.246E+01   -.192E-03 0.130E-03 -.315E-04
   0.322E+02 -.847E+02 0.525E+01   -.595E+02 0.102E+03 -.611E+01   0.273E+02 -.177E+02 0.862E+00   -.499E-04 0.372E-04 0.363E-05
   -.351E+02 0.833E+02 0.204E+01   0.623E+02 -.101E+03 -.255E+01   -.272E+02 0.176E+02 0.509E+00   -.394E-04 0.105E-03 0.149E-03
   -.565E+02 0.574E+02 -.193E+02   0.847E+02 -.713E+02 0.212E+02   -.282E+02 0.139E+02 -.184E+01   -.156E-03 -.167E-04 0.891E-04
   -.316E+02 0.806E+02 0.255E+01   0.586E+02 -.979E+02 -.267E+01   -.270E+02 0.173E+02 0.127E+00   0.249E-04 0.462E-05 0.503E-04
   0.557E+02 0.674E+02 0.231E+01   -.571E+02 -.995E+02 -.313E+01   0.142E+01 0.321E+02 0.825E+00   0.363E-05 -.541E-04 -.353E-04
   0.574E+02 0.683E+02 0.102E+02   -.593E+02 -.100E+03 -.114E+02   0.193E+01 0.320E+02 0.127E+01   0.188E-03 0.947E-04 -.236E-04
   0.629E+02 0.685E+02 0.991E+01   -.651E+02 -.101E+03 -.114E+02   0.221E+01 0.321E+02 0.151E+01   -.330E-04 0.685E-04 -.602E-04
   -.547E+02 -.671E+02 0.467E+01   0.562E+02 0.991E+02 -.586E+01   -.147E+01 -.320E+02 0.119E+01   0.325E-04 -.237E-04 0.109E-03
   -.451E+02 -.626E+02 -.316E+02   0.459E+02 0.941E+02 0.380E+02   -.783E+00 -.315E+02 -.646E+01   0.129E-03 0.188E-03 0.266E-04
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.992E+02 -.919E+00   -.135E+01 -.320E+02 -.103E+00   0.216E-04 -.154E-04 0.353E-04
   -.141E+00 0.181E+00 0.302E+02   0.108E+00 -.583E-01 -.631E+02   0.341E-01 -.122E+00 0.329E+02   0.200E-05 0.295E-04 0.532E-04
   -.207E+02 -.441E+02 0.320E+02   0.322E+02 0.702E+02 -.474E+02   -.114E+02 -.261E+02 0.154E+02   -.246E-03 -.434E-03 0.167E-03
   -.115E+00 0.169E+01 0.493E+02   -.363E+00 -.219E+01 -.817E+02   0.478E+00 0.498E+00 0.324E+02   -.399E-04 -.539E-04 0.243E-03
   0.363E-01 -.237E+01 0.226E+02   0.329E+00 0.342E+01 -.556E+02   -.365E+00 -.104E+01 0.330E+02   -.251E-04 -.174E-04 0.397E-04
   0.306E+02 0.684E+02 -.517E+02   -.423E+02 -.970E+02 0.665E+02   0.117E+02 0.287E+02 -.148E+02   -.370E-03 -.539E-03 -.104E-02
   0.900E-02 0.279E+00 0.300E+02   -.269E+00 -.553E+00 -.628E+02   0.260E+00 0.275E+00 0.328E+02   0.941E-05 0.127E-04 0.151E-04
   0.106E+03 0.452E+02 0.256E+01   -.104E+03 -.460E+02 -.257E+01   -.194E+01 0.818E+00 0.167E-01   0.123E-03 -.436E-04 -.218E-04
   0.114E+03 0.617E+02 0.138E+02   -.111E+03 -.610E+02 -.141E+02   -.271E+01 -.695E+00 0.231E+00   -.125E-03 -.242E-03 -.230E-03
   0.115E+03 0.346E+02 0.426E+02   -.113E+03 -.359E+02 -.410E+02   -.191E+01 0.132E+01 -.159E+01   0.197E-05 0.253E-03 -.912E-05
   -.105E+03 -.444E+02 -.300E+01   0.104E+03 0.452E+02 0.263E+01   0.189E+01 -.841E+00 0.367E+00   0.197E-03 0.867E-04 0.261E-03
   -.124E+03 -.598E+02 -.818E+01   0.120E+03 0.590E+02 0.920E+01   0.308E+01 0.782E+00 -.102E+01   -.450E-03 -.244E-03 -.609E-03
   -.107E+03 -.484E+02 0.108E+02   0.105E+03 0.491E+02 -.104E+02   0.200E+01 -.730E+00 -.442E+00   0.395E-04 -.116E-04 -.653E-04
   -.965E+02 0.704E+02 0.293E+01   0.962E+02 -.683E+02 -.295E+01   0.330E+00 -.211E+01 0.166E-01   0.122E-03 -.566E-04 0.125E-03
   -.100E+03 0.611E+02 0.540E+01   0.995E+02 -.591E+02 -.614E+01   0.101E+01 -.198E+01 0.732E+00   0.733E-04 -.172E-03 0.331E-03
   -.102E+03 0.712E+02 0.266E+02   0.102E+03 -.692E+02 -.257E+02   0.144E-01 -.201E+01 -.954E+00   -.640E-04 -.732E-04 0.492E-05
   0.932E+02 -.756E+02 -.324E+01   -.929E+02 0.735E+02 0.282E+01   -.262E+00 0.215E+01 0.425E+00   0.148E-03 -.250E-03 0.397E-04
   0.110E+03 -.473E+02 -.174E+02   -.107E+03 0.453E+02 0.175E+02   -.221E+01 0.204E+01 -.120E+00   -.160E-03 -.536E-05 -.405E-03
   0.928E+02 -.688E+02 0.114E+02   -.925E+02 0.668E+02 -.110E+02   -.347E+00 0.207E+01 -.422E+00   -.263E-04 -.226E-04 0.195E-03
   -.103E+02 -.118E+03 0.374E+01   0.865E+01 0.116E+03 -.374E+01   0.160E+01 0.132E+01 0.256E-02   0.757E-05 0.378E-04 -.101E-04
   0.194E+02 -.115E+03 -.193E+01   -.198E+02 0.113E+03 0.113E+01   0.355E+00 0.215E+01 0.803E+00   -.291E-03 -.223E-03 0.175E-03
   -.143E+02 -.124E+03 0.288E+02   0.124E+02 0.122E+03 -.281E+02   0.183E+01 0.120E+01 -.746E+00   -.606E-04 -.106E-03 0.117E-03
   0.106E+02 0.118E+03 -.656E+01   -.895E+01 -.116E+03 0.608E+01   -.167E+01 -.137E+01 0.476E+00   0.518E-04 -.123E-03 0.224E-03
   -.543E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.951E+00 -.259E+01 -.487E+00   -.231E-03 -.987E-04 -.921E-04
   0.118E+02 0.115E+03 0.117E+02   -.102E+02 -.114E+03 -.112E+02   -.160E+01 -.138E+01 -.483E+00   0.830E-04 -.128E-04 0.230E-03
   -.754E+01 0.351E+01 -.555E+02   0.765E+01 -.353E+01 0.552E+02   -.105E+00 0.196E-01 0.303E+00   -.109E-03 0.339E-03 0.226E-03
   0.175E+01 0.201E+02 -.460E+02   -.148E+01 -.201E+02 0.465E+02   -.271E+00 -.747E-02 -.432E+00   0.413E-03 -.221E-03 0.117E-03
   0.122E+00 0.313E+01 -.492E+02   -.746E-01 -.306E+01 0.494E+02   -.467E-01 -.651E-01 -.287E+00   -.322E-04 0.410E-04 -.775E-05
   0.115E+02 0.678E+01 0.444E+02   -.113E+02 -.654E+01 -.449E+02   -.146E+00 -.232E+00 0.595E+00   0.242E-03 0.271E-03 0.353E-03
   0.927E+01 -.137E+02 0.522E+02   -.953E+01 0.136E+02 -.515E+02   0.264E+00 0.731E-01 -.717E+00   0.111E-04 0.120E-03 0.252E-04
   0.108E+01 -.515E+00 0.546E+02   -.104E+01 0.492E+00 -.546E+02   -.444E-01 0.231E-01 0.200E-01   -.118E-03 0.986E-04 0.384E-04
   0.355E+01 -.312E+00 -.622E+02   -.346E+01 0.280E+00 0.619E+02   -.875E-01 0.320E-01 0.324E+00   -.117E-03 0.177E-03 0.712E-04
   0.706E+01 -.189E+02 -.557E+02   -.752E+01 0.187E+02 0.555E+02   0.461E+00 0.197E+00 0.262E+00   0.139E-03 0.237E-03 -.528E-03
   0.206E+01 0.424E+01 -.309E+02   -.195E+01 -.411E+01 0.320E+02   -.108E+00 -.130E+00 -.107E+01   -.764E-04 0.121E-03 -.380E-06
   -.601E+01 0.214E+01 0.437E+02   0.594E+01 -.214E+01 -.443E+02   0.691E-01 -.456E-02 0.562E+00   -.773E-04 0.324E-03 0.917E-04
   -.134E+02 -.901E+01 0.253E+02   0.131E+02 0.844E+01 -.264E+02   0.228E+00 0.571E+00 0.114E+01   0.365E-03 0.260E-03 -.508E-03
   0.331E+01 0.343E+01 0.730E+02   -.319E+01 -.336E+01 -.724E+02   -.123E+00 -.709E-01 -.672E+00   -.303E-04 -.112E-04 0.140E-03
   0.103E+02 0.412E+02 0.101E+01   -.113E+02 -.404E+02 -.902E+00   0.998E+00 -.743E+00 -.104E+00   -.133E-03 -.198E-03 -.538E-04
   0.693E+01 0.351E+02 0.668E+01   -.812E+01 -.347E+02 -.655E+01   0.119E+01 -.395E+00 -.130E+00   0.266E-03 -.194E-03 0.360E-04
   0.112E+02 0.426E+02 -.165E+01   -.122E+02 -.417E+02 0.214E+01   0.104E+01 -.962E+00 -.492E+00   0.159E-03 0.124E-04 0.381E-05
   -.845E+01 -.418E+02 0.191E+01   0.950E+01 0.409E+02 -.199E+01   -.105E+01 0.834E+00 0.787E-01   -.171E-03 -.373E-03 -.102E-03
   -.141E+02 -.320E+02 -.247E+01   0.158E+02 0.310E+02 0.242E+01   -.174E+01 0.105E+01 0.535E-01   0.676E-03 0.282E-04 -.371E-03
   -.860E+01 -.416E+02 0.330E+01   0.966E+01 0.409E+02 -.300E+01   -.107E+01 0.763E+00 -.300E+00   -.376E-05 -.993E-04 -.617E-04
   -.412E+02 -.131E+02 0.166E+01   0.411E+02 0.118E+02 -.156E+01   0.151E+00 0.130E+01 -.989E-01   -.135E-03 -.207E-03 -.739E-04
   -.438E+02 -.638E+01 0.627E+01   0.438E+02 0.547E+01 -.643E+01   0.117E-01 0.902E+00 0.160E+00   -.404E-03 0.368E-04 -.338E-03
   -.461E+02 -.176E+02 0.521E+00   0.455E+02 0.162E+02 0.123E+00   0.559E+00 0.148E+01 -.644E+00   -.189E-04 0.891E-04 -.287E-04
   0.425E+02 0.143E+02 0.393E+01   -.421E+02 -.130E+02 -.411E+01   -.344E+00 -.127E+01 0.175E+00   -.269E-03 -.120E-03 0.201E-03
   0.464E+02 0.529E+00 -.721E+01   -.464E+02 0.147E+01 0.697E+01   0.153E-01 -.200E+01 0.241E+00   -.296E-03 0.221E-03 -.281E-03
   0.402E+02 0.121E+02 0.295E+01   -.401E+02 -.108E+02 -.266E+01   -.129E+00 -.128E+01 -.285E+00   -.467E-04 -.703E-04 -.744E-04
   0.316E+02 -.285E+02 0.354E+00   -.305E+02 0.290E+02 -.251E+00   -.113E+01 -.507E+00 -.103E+00   -.915E-04 -.196E-03 -.947E-04
   0.250E+02 -.234E+02 -.367E+00   -.244E+02 0.241E+02 -.498E+00   -.516E+00 -.715E+00 0.864E+00   0.112E-04 0.145E-03 0.133E-03
   0.326E+02 -.279E+02 0.398E+01   -.315E+02 0.283E+02 -.337E+01   -.113E+01 -.397E+00 -.614E+00   0.104E-03 -.122E-03 -.202E-05
   -.309E+02 0.279E+02 -.339E-01   0.297E+02 -.285E+02 -.119E+00   0.123E+01 0.553E+00 0.153E+00   -.112E-03 -.280E-03 0.711E-04
   -.169E+02 0.180E+02 -.166E+02   0.166E+02 -.182E+02 0.149E+02   0.269E+00 0.208E+00 0.172E+01   0.501E-05 0.340E-03 0.341E-03
   -.305E+02 0.295E+02 0.305E+01   0.294E+02 -.301E+02 -.265E+01   0.115E+01 0.530E+00 -.395E+00   -.336E-04 -.692E-04 0.502E-04
   0.833E+00 0.102E+01 -.779E+02   -.920E+00 -.126E+01 0.858E+02   0.876E-01 0.232E+00 -.784E+01   -.112E-04 -.138E-04 0.209E-04
   -.123E+02 -.210E+02 -.339E+02   0.144E+02 0.261E+02 0.372E+02   -.210E+01 -.509E+01 -.336E+01   0.617E-04 0.191E-03 0.742E-04
   -.330E+00 -.374E+00 -.755E+02   0.381E+00 0.434E+00 0.834E+02   -.508E-01 -.595E-01 -.785E+01   0.231E-05 0.585E-05 0.100E-04
   -.163E-01 0.341E+00 -.750E+02   0.179E-01 -.370E+00 0.828E+02   -.933E-03 0.293E-01 -.786E+01   -.394E-05 0.234E-05 -.478E-05
   -.160E+01 -.657E+01 0.513E+02   0.177E+01 0.719E+01 -.579E+02   -.175E+00 -.631E+00 0.664E+01   -.301E-04 -.421E-04 -.239E-03
   -.774E+00 -.413E+00 -.713E+02   0.863E+00 0.492E+00 0.792E+02   -.890E-01 -.788E-01 -.787E+01   -.307E-05 -.817E-05 -.666E-05
   0.199E+02 0.417E+02 -.322E+02   -.226E+02 -.480E+02 0.356E+02   0.271E+01 0.629E+01 -.343E+01   -.104E-05 0.318E-04 -.280E-04
 -----------------------------------------------------------------------------------------------
   -.193E+00 -.136E+01 -.979E+02   -.203E-12 -.306E-12 0.611E-12   0.194E+00 0.136E+01 0.979E+02   -.505E-03 -.623E-03 -.662E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84588      0.68245      0.43320         0.000300      0.001309     -0.000065
      2.71788      0.59495      7.40924        -0.001059     -0.000409      0.000863
      2.89397      0.69375     14.24656        -0.001875      0.000059      0.000610
      1.87371      7.54428      6.39533         0.001881      0.001211      0.000917
      1.99887      7.58412     13.28998         0.000300      0.001270     -0.002999
      1.86960      7.54935     20.22133        -0.000075      0.000472      0.000989
      7.55005      2.10951      0.43828         0.001157      0.000235      0.000338
      7.62698      2.08262      7.38535         0.003349      0.000095      0.002280
      7.49009      2.11014     14.26891         0.000899     -0.002177      0.000680
     -2.65588      6.12074      6.36936         0.000677      0.001708      0.001203
     -2.85181      6.21935     13.26075        -0.002177     -0.001006     -0.003665
     -2.70312      6.13187     20.21447         0.000058      0.001152      0.000669
      3.94407      5.47273      0.44127         0.000389      0.001104      0.000482
      3.97442      5.55244      7.38250         0.002370     -0.001066     -0.002636
      3.95456      5.47490     14.28744         0.000072      0.002490     -0.000073
      0.82648      2.87853      6.41864         0.000901      0.002662     -0.000194
      0.77740      2.42756     13.07122         0.000829     -0.005614     -0.005157
      0.82410      2.83808     20.20038         0.000208     -0.000594      0.000290
      1.94223      7.59691      3.89620         0.000637      0.001796      0.000489
      1.97512      7.55482     10.79677        -0.006581     -0.005450     -0.004593
      1.94685      7.58735     17.72297         0.000228      0.001054      0.001399
      2.90630      0.72473      2.93503         0.000454      0.001336      0.000767
      2.96386      0.74896      9.88847        -0.000695     -0.001508     -0.000635
      2.87809      0.72541     16.75177        -0.000846      0.002029      0.002535
     -2.74265      6.14584      3.87346         0.002074      0.000516      0.000177
     -2.73462      6.12846     10.77702         0.005366     -0.001578     -0.004192
     -2.75051      6.13888     17.71202         0.000002     -0.000306      0.000894
      7.46752      2.15097      2.93855         0.000356      0.000979      0.001029
      7.36814      2.22577      9.86076         0.001596     -0.000353      0.000969
      7.47774      2.18248     16.76638        -0.002172      0.000586      0.001521
      0.82793      2.76854      3.91259         0.000662      0.000710      0.000163
      0.86197      3.00681     10.65703         0.001061      0.001775     -0.002050
      0.82670      2.82875     17.69482         0.000219      0.000477     -0.000257
      3.95458      5.38469      2.94229         0.000981      0.000915      0.000553
      3.94389      5.44754      9.88380         0.000995      0.002536      0.000568
      3.94167      5.32041     16.78302         0.000973     -0.001481      0.001615
     -0.83972      4.02096      1.68576         0.000787      0.000891      0.000356
     -0.89393      4.07736      8.60429         0.001320      0.002346      0.001706
     -0.82067      4.00271     15.45129        -0.000677     -0.002335      0.000764
      5.62206      4.25932      5.13468         0.001112      0.001113     -0.000493
      5.69103      4.17956     12.04607        -0.000405     -0.000476     -0.001432
      5.62564      4.24291     18.97181        -0.000390      0.000040      0.000690
      1.71020      5.52112      1.69307         0.000867      0.001172      0.000841
      1.72114      5.56305      8.60318        -0.000157      0.001257     -0.001070
      1.71252      5.55209     15.52271         0.002618      0.000346      0.001152
      3.06012      2.72491      5.15636         0.001002      0.001171      0.000006
      3.06917      2.69614     11.99253         0.001737     -0.000089     -0.000907
      3.06404      2.74496     18.94860         0.000950      0.000251     -0.000093
     -0.85678      6.99263      1.68282         0.000474      0.002137      0.000214
     -0.84799      6.98454      8.63702         0.001107     -0.002863     -0.000695
     -0.86881      6.99473     15.51942        -0.001886      0.002997      0.001202
      5.65221      1.28879      5.15222         0.001167      0.001078      0.001258
      5.65596      1.25486     12.03683        -0.000250     -0.001701     -0.000985
      5.63955      1.28107     18.95673        -0.000184      0.001444      0.000752
      5.02921      1.03201      1.64356         0.000408      0.001116      0.000281
      4.98821      1.04190      8.46562        -0.002195      0.000404     -0.000299
      5.03857      1.02997     15.50162        -0.000611      0.000192     -0.000736
     -0.24748      7.25173      5.10388         0.000630      0.001401      0.001484
     -0.16108      7.19259     12.06206        -0.003170      0.000625      0.005364
     -0.24655      7.24037     18.91391         0.000235      0.000756      0.000284
      6.15146      3.83465      1.63374         0.000987      0.000756     -0.000255
      6.12259      3.84112      8.44823         0.001171     -0.000735      0.000668
      6.15397      3.86811     15.45611         0.000279      0.000041     -0.001776
     -1.36512      4.41321      5.08895        -0.000094      0.001679      0.000659
     -1.34882      4.52810     12.13214        -0.000290     -0.001694      0.003725
     -1.36862      4.43256     18.94219        -0.000399      0.000657      0.001144
      3.15284      3.40064      1.64172         0.000268      0.000593      0.000384
      3.16571      3.44901      8.54622         0.000262      0.004577      0.001124
      3.09830      3.39465     15.41005        -0.000750      0.000145     -0.002170
      1.62468      4.85249      5.10161         0.000862      0.001170     -0.000844
      1.60397      4.75040     12.28617        -0.001224     -0.000787      0.002902
      1.61512      4.86304     18.94577         0.000102     -0.000762      0.000720
      4.77771      8.26818      1.91516         0.000615      0.000774      0.002125
      4.72134      8.19812      9.13436        -0.003122     -0.007562      0.002838
      4.76569      8.26513     15.86034        -0.000276      0.000182      0.003834
      4.78061      8.25786      5.36380         0.001100      0.000806     -0.005037
      0.06374      0.21140     11.82726        -0.005353     -0.007993     -0.009789
      4.77662      8.26476     19.16366         0.000165      0.000285      0.001702
      1.19388      2.06721      1.66306         0.000284      0.000973      0.000192
      1.18329      2.04016      8.56391        -0.000359      0.000908     -0.000734
      1.16868      2.02031     15.51426        -0.000846     -0.000050     -0.001104
      3.57698      6.19750      5.10143         0.000535      0.001179     -0.000354
      3.55814      6.13152     12.12458        -0.001734     -0.000311      0.000659
      3.57402      6.19082     18.96702        -0.000078      0.000239      0.000011
      2.38614      8.27079      1.66345         0.000543      0.000928      0.000361
      7.09625      0.02671      8.54223        -0.001881      0.000862      0.000955
      7.18674      0.00991     15.54634        -0.000410     -0.000752      0.000283
     -2.38604      8.26843      5.09161         0.000844      0.001146     -0.000010
     -2.17809      8.24425     12.05136        -0.003160      0.000138      0.001112
     -2.37733      8.26988     18.95998         0.000263      0.000392      0.000238
      5.96997      6.19709      1.65793         0.000625      0.000722      0.000087
     -3.43519      6.18246      8.51454         0.003207     -0.001354      0.000117
      5.94198      6.22456     15.53688         0.000174      0.000379     -0.000177
      8.35757      2.05377      5.09729         0.000662      0.000887      0.000550
      7.98362      2.26401     12.05105         0.000568     -0.001860      0.001856
      8.35380      2.07110     18.96259         0.000115      0.000497      0.000278
      0.01600      5.51631      6.83689         0.001037     -0.000037     -0.000098
      0.00790      5.58071     13.85753        -0.000808     -0.000412      0.002548
      0.00310      5.52310     20.69496         0.000681      0.001139      0.000267
      4.75578      2.79189      6.78612        -0.000299      0.002447      0.000556
      4.74184      2.73405     13.78536        -0.000489     -0.000318     -0.000585
      4.77194      2.75038     20.66571         0.000043      0.000842      0.000193
      4.78098      2.75532      3.38197         0.001083      0.001032      0.000077
      4.75778      2.74644     10.25554        -0.000106     -0.000466     -0.000160
      4.77473      2.78432     17.25582         0.000427      0.000540     -0.000302
     -0.00301      5.51697      3.37103         0.000215      0.001660      0.000193
      0.05033      5.44837     10.30912        -0.000032      0.001653      0.001953
     -0.00308      5.49256     17.24521        -0.000200      0.000002      0.000456
      3.67660      0.25043      1.67291         0.001536     -0.000879      0.000008
      3.65600      0.23573      8.59316        -0.000973      0.006670     -0.000063
      3.68282      0.25641     15.51737         0.002226     -0.004528     -0.001492
      1.10774      8.02805      5.13119         0.000497      0.001823      0.000014
      1.17526      8.00220     12.04550        -0.002324      0.002004      0.005623
      1.10591      8.02249     18.95666         0.000469     -0.001164     -0.000836
      7.50285      3.05103      1.67309        -0.000175      0.001006     -0.000250
      7.48003      3.07864      8.56353        -0.000523     -0.002383     -0.000286
      7.49139      3.06720     15.49836         0.001146      0.002172      0.000655
     -2.70658      5.21060      5.10986         0.001973     -0.001634     -0.002294
     -2.73732      5.25441     12.05398         0.000869     -0.000705      0.006314
     -2.72068      5.21573     18.96354         0.001224      0.000568     -0.001171
      3.15556      4.96273      1.67895        -0.000130      0.000992     -0.000194
      3.16931      5.01250      8.59275        -0.001673     -0.008020     -0.000546
      3.14085      4.95273     15.50922        -0.004659      0.001279     -0.000374
      1.61511      3.29035      5.14269        -0.000674      0.000973      0.000406
      1.61052      3.21830     11.99589        -0.003696     -0.003627      0.001482
      1.61687      3.29995     18.95083        -0.000436      0.002060     -0.000511
      4.76978      8.22895      6.34104         0.000742     -0.000079      0.003583
      0.39852      1.03945     12.32284        -0.002889     -0.006418     -0.008160
     -4.76888      8.27236     20.14248         0.000230      0.000385     -0.001556
      4.77797      8.26445      2.89345         0.000631      0.000868     -0.000497
      0.10200      0.33392     10.81414        -0.005193     -0.010439     -0.007753
     -4.77489      8.27544     16.83987         0.000057      0.000441     -0.000198
      4.37422      7.38645      9.57137        -0.001466     -0.006707     -0.008404
 -----------------------------------------------------------------------------------
    total drift:                               -0.000248      0.002386     -0.006935


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70498934 eV

  energy  without entropy=     -941.70498934  energy(sigma->0) =     -941.70498934
 
 d Force = 0.1696623E-03[ 0.160E-03, 0.179E-03]  d Energy = 0.1716999E-03-0.204E-05
 d Force = 0.2672643E-01[ 0.268E-01, 0.267E-01]  d Ewald  = 0.2672760E-01-0.117E-05


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.56311     -4.49083     -0.30766
     -4.49083    -51.66479      0.02952
     -0.30766      0.02952    -49.86525
  FORCES: max atom, RMS     0.014002    0.003626
  FORCE total and by dimension    0.041816    0.010439
  Stress total and by dimension   86.917744   51.664786
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.844E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8323
 eigenvalue spectrum of G is  2.3831  2.3831  0.7305


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


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

 real space projection operators:
  total allocation   :      61454.91 KBytes
  max/ min on nodes  :       5759.99       4791.70

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.35: real time    9.41


----------------------------------------- Iteration   46(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) :-0.4826025E-04  (-0.2220240E-02)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841094 magnetization 

 Broyden mixing:
  rms(total) = 0.34922E-02    rms(broyden)= 0.34745E-02
  rms(prec ) = 0.35427E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.06727654
  -Hartree energ DENC   =    -17320.44123533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94207611
  PAW double counting   =    101777.89924922  -101774.45642869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64982281
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70503757 eV

  energy without entropy =     -941.70503757  energy(sigma->0) =     -941.70503757


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




----------------------------------------- Iteration   46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) :-0.5021467E-04  (-0.5614915E-04)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841019 magnetization 

 Broyden mixing:
  rms(total) = 0.14515E-02    rms(broyden)= 0.14463E-02
  rms(prec ) = 0.15189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9933
  0.9933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.06727654
  -Hartree energ DENC   =    -17320.43892691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94195579
  PAW double counting   =    101777.60993931  -101774.16711499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65206492
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70508778 eV

  energy without entropy =     -941.70508778  energy(sigma->0) =     -941.70508778


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




----------------------------------------- Iteration   46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.20

 eigenvalue-minimisations  :  4479
 total energy-change (2. order) : 0.4277143E-05  (-0.1727633E-05)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841097 magnetization 

 Broyden mixing:
  rms(total) = 0.88855E-03    rms(broyden)= 0.88786E-03
  rms(prec ) = 0.93398E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6548
  1.0330  2.2767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.06727654
  -Hartree energ DENC   =    -17320.43667248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94185034
  PAW double counting   =    101777.53533637  -101774.09250793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65421375
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70508351 eV

  energy without entropy =     -941.70508351  energy(sigma->0) =     -941.70508351


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




----------------------------------------- Iteration   46(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.66: real time    0.66
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    1.07

 eigenvalue-minimisations  :  3678
 total energy-change (2. order) : 0.9735668E-06  (-0.1079886E-05)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841148 magnetization 

 Broyden mixing:
  rms(total) = 0.25033E-03    rms(broyden)= 0.24993E-03
  rms(prec ) = 0.26566E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3717
  2.2403  0.9374  0.9374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.06727654
  -Hartree energ DENC   =    -17320.43507917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94181773
  PAW double counting   =    101777.42436984  -101773.98156345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65575142
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70508253 eV

  energy without entropy =     -941.70508253  energy(sigma->0) =     -941.70508253


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




----------------------------------------- Iteration   46(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.45: real time    0.46
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.82: real time    0.82

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.2284360E-06  (-0.5180310E-07)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8841148 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.06727654
  -Hartree energ DENC   =    -17320.43528609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94183042
  PAW double counting   =    101777.42062539  -101773.97781920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65555678
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70508230 eV

  energy without entropy =     -941.70508230  energy(sigma->0) =     -941.70508230


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




 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 -71.2507       2 -71.6414       3 -71.5777       4 -71.3778       5 -71.7986
       6 -71.2405       7 -71.2386       8 -71.6273       9 -71.6110      10 -71.4177
      11 -71.7466      12 -71.2557      13 -71.2528      14 -71.5258      15 -71.5879
      16 -71.3834      17 -72.0712      18 -71.2386      19 -71.3373      20 -71.8019
      21 -71.3053      22 -71.2376      23 -71.6536      24 -71.4473      25 -71.3516
      26 -71.7167      27 -71.3151      28 -71.2277      29 -71.7155      30 -71.4309
      31 -71.3382      32 -71.7453      33 -71.3171      34 -71.2400      35 -71.7317
      36 -71.4485      37 -71.4662      38 -71.8179      39 -71.7843      40 -71.6166
      41 -72.0382      42 -71.5162      43 -71.4723      44 -71.7554      45 -71.7445
      46 -71.6230      47 -71.9628      48 -71.5120      49 -71.4713      50 -71.8222
      51 -71.7736      52 -71.5922      53 -72.1147      54 -71.4993      55 -71.4471
      56 -71.8764      57 -71.7092      58 -71.5661      59 -72.1247      60 -71.4862
      61 -71.4415      62 -71.8318      63 -71.6984      64 -71.5632      65 -72.0451
      66 -71.4968      67 -71.4523      68 -71.7817      69 -71.7339      70 -71.5792
      71 -72.0393      72 -71.4912      73 -70.9224      74 -71.5008      75 -71.0874
      76 -71.0890      77 -73.3954      78 -70.9729      79 -44.3500      80 -44.9495
      81 -44.6952      82 -44.4526      83 -45.2549      84 -44.3770      85 -44.3186
      86 -44.7500      87 -44.5231      88 -44.4657      89 -44.9467      90 -44.3793
      91 -44.3206      92 -44.8324      93 -44.5349      94 -44.4528      95 -45.0748
      96 -44.3676      97 -44.8662      98 -44.8929      99 -44.6455     100 -44.7204
     101 -45.0319     102 -44.5657     103 -44.7144     104 -45.0855     105 -44.8098
     106 -44.6205     107 -45.0491     108 -44.7260     109 -86.2861     110 -86.6776
     111 -86.5530     112 -86.4019     113 -86.8787     114 -86.3192     115 -86.2808
     116 -86.6724     117 -86.5628     118 -86.4205     119 -86.8114     120 -86.3304
     121 -86.2893     122 -86.6428     123 -86.5615     124 -86.4188     125 -86.8949
     126 -86.3269     127 -35.8442     128 -36.6975     129 -35.6915     130 -35.6504
     131 -36.2374     132 -35.7145     133 -36.2189
 
 
 
 E-fermi :   2.2554     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2192      2.00000
      3     -36.1961      2.00000
      4     -36.1622      2.00000
      5     -36.1473      2.00000
      6     -36.0864      2.00000
      7     -36.0619      2.00000
      8     -36.0268      2.00000
      9     -35.9747      2.00000
     10     -35.9562      2.00000
     11     -35.9190      2.00000
     12     -35.8776      2.00000
     13     -35.8536      2.00000
     14     -35.8442      2.00000
     15     -35.8218      2.00000
     16     -35.8139      2.00000
     17     -35.7598      2.00000
     18     -35.7366      2.00000
     19     -35.6851      2.00000
     20     -35.6608      2.00000
     21     -35.6495      2.00000
     22     -35.5897      2.00000
     23     -35.5778      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5012      2.00000
     27     -35.4922      2.00000
     28     -35.4724      2.00000
     29     -35.4460      2.00000
     30     -35.4429      2.00000
     31     -18.6256      2.00000
     32     -18.5509      2.00000
     33     -18.5344      2.00000
     34     -18.4084      2.00000
     35     -18.3706      2.00000
     36     -18.2974      2.00000
     37     -18.2742      2.00000
     38     -18.2349      2.00000
     39     -18.2332      2.00000
     40     -18.1559      2.00000
     41     -18.1345      2.00000
     42     -18.0879      2.00000
     43     -18.0755      2.00000
     44     -18.0670      2.00000
     45     -18.0111      2.00000
     46     -18.0046      2.00000
     47     -17.9803      2.00000
     48     -17.8986      2.00000
     49     -17.8956      2.00000
     50     -17.6697      2.00000
     51     -17.5609      2.00000
     52     -17.5161      2.00000
     53     -17.5050      2.00000
     54     -17.4725      2.00000
     55     -17.4301      2.00000
     56     -17.4109      2.00000
     57     -17.3947      2.00000
     58     -17.3581      2.00000
     59     -17.3414      2.00000
     60     -17.3192      2.00000
     61     -17.2985      2.00000
     62     -17.2942      2.00000
     63     -17.2823      2.00000
     64     -17.2625      2.00000
     65     -17.2430      2.00000
     66     -17.2358      2.00000
     67     -17.1964      2.00000
     68     -17.1793      2.00000
     69     -17.1744      2.00000
     70     -17.1626      2.00000
     71     -17.1562      2.00000
     72     -17.1499      2.00000
     73     -17.1408      2.00000
     74     -17.1342      2.00000
     75     -17.1186      2.00000
     76     -17.1037      2.00000
     77     -17.0874      2.00000
     78     -17.0796      2.00000
     79     -17.0609      2.00000
     80     -17.0558      2.00000
     81     -17.0515      2.00000
     82     -17.0289      2.00000
     83     -17.0118      2.00000
     84     -17.0114      2.00000
     85     -17.0073      2.00000
     86     -16.9883      2.00000
     87     -16.9805      2.00000
     88     -16.9773      2.00000
     89     -16.9656      2.00000
     90     -16.9631      2.00000
     91     -16.9559      2.00000
     92     -16.9458      2.00000
     93     -16.9411      2.00000
     94     -16.9293      2.00000
     95     -16.9120      2.00000
     96     -16.9027      2.00000
     97     -16.8850      2.00000
     98     -16.8777      2.00000
     99     -16.8711      2.00000
    100     -16.8588      2.00000
    101     -16.8457      2.00000
    102     -16.8423      2.00000
    103     -16.8311      2.00000
    104     -16.8276      2.00000
    105     -16.8180      2.00000
    106     -16.8100      2.00000
    107     -16.8020      2.00000
    108     -16.7888      2.00000
    109     -16.7807      2.00000
    110     -16.7579      2.00000
    111     -16.7492      2.00000
    112     -16.7384      2.00000
    113     -16.7173      2.00000
    114     -16.7154      2.00000
    115     -16.7132      2.00000
    116     -16.7076      2.00000
    117     -16.6934      2.00000
    118     -16.6909      2.00000
    119     -16.6739      2.00000
    120     -16.6613      2.00000
    121     -16.6464      2.00000
    122     -16.6331      2.00000
    123     -16.6131      2.00000
    124     -16.6079      2.00000
    125     -16.6020      2.00000
    126     -16.5894      2.00000
    127     -16.5794      2.00000
    128     -16.5759      2.00000
    129     -16.5558      2.00000
    130     -16.5540      2.00000
    131     -16.5400      2.00000
    132     -16.5019      2.00000
    133     -16.5001      2.00000
    134     -16.4686      2.00000
    135     -16.4309      2.00000
    136     -16.4305      2.00000
    137     -16.4130      2.00000
    138     -16.3656      2.00000
    139     -16.3570      2.00000
    140     -15.7480      2.00000
    141     -15.6807      2.00000
    142     -15.6693      2.00000
    143     -15.6369      2.00000
    144     -15.5586      2.00000
    145     -15.5035      2.00000
    146     -15.4699      2.00000
    147     -15.4627      2.00000
    148     -15.4396      2.00000
    149     -15.4369      2.00000
    150     -15.4131      2.00000
    151     -15.3827      2.00000
    152     -15.3514      2.00000
    153     -15.3481      2.00000
    154     -15.3460      2.00000
    155     -15.3346      2.00000
    156     -15.3283      2.00000
    157     -15.2941      2.00000
    158     -15.2739      2.00000
    159     -15.2676      2.00000
    160     -15.2381      2.00000
    161     -15.2069      2.00000
    162     -15.1934      2.00000
    163     -15.1903      2.00000
    164     -15.1854      2.00000
    165     -15.1829      2.00000
    166     -15.1622      2.00000
    167     -15.1455      2.00000
    168     -15.1340      2.00000
    169     -15.1277      2.00000
    170     -15.1189      2.00000
    171     -15.1025      2.00000
    172     -15.0997      2.00000
    173     -15.0779      2.00000
    174     -15.0701      2.00000
    175     -15.0696      2.00000
    176     -15.0219      2.00000
    177     -15.0067      2.00000
    178     -15.0047      2.00000
    179     -14.9857      2.00000
    180     -14.9763      2.00000
    181     -14.9723      2.00000
    182     -14.9430      2.00000
    183     -14.9388      2.00000
    184     -14.9333      2.00000
    185     -14.9295      2.00000
    186     -14.9038      2.00000
    187     -14.8790      2.00000
    188     -14.8725      2.00000
    189     -14.8417      2.00000
    190     -14.8390      2.00000
    191     -14.8372      2.00000
    192     -14.7761      2.00000
    193     -14.7718      2.00000
    194     -14.7564      2.00000
    195     -14.6569      2.00000
    196     -14.6410      2.00000
    197     -14.5369      2.00000
    198     -14.4706      2.00000
    199      -6.1878      2.00000
    200      -5.4863      2.00000
    201      -5.2168      2.00000
    202      -5.1764      2.00000
    203      -5.1627      2.00000
    204      -5.1039      2.00000
    205      -5.0174      2.00000
    206      -4.9983      2.00000
    207      -4.9577      2.00000
    208      -4.9087      2.00000
    209      -4.8973      2.00000
    210      -4.8266      2.00000
    211      -4.7770      2.00000
    212      -4.7623      2.00000
    213      -4.6777      2.00000
    214      -4.6712      2.00000
    215      -4.6571      2.00000
    216      -4.6037      2.00000
    217      -4.6023      2.00000
    218      -3.3587      2.00000
    219      -3.3207      2.00000
    220      -3.2825      2.00000
    221      -3.2376      2.00000
    222      -3.1514      2.00000
    223      -3.1007      2.00000
    224      -3.0839      2.00000
    225      -3.0532      2.00000
    226      -3.0514      2.00000
    227      -2.9801      2.00000
    228      -2.9668      2.00000
    229      -2.9567      2.00000
    230      -2.9286      2.00000
    231      -2.9172      2.00000
    232      -2.8984      2.00000
    233      -2.8753      2.00000
    234      -2.8577      2.00000
    235      -2.8524      2.00000
    236      -2.8344      2.00000
    237      -2.8120      2.00000
    238      -2.7973      2.00000
    239      -2.7841      2.00000
    240      -2.7754      2.00000
    241      -2.7657      2.00000
    242      -2.7516      2.00000
    243      -2.7284      2.00000
    244      -2.7114      2.00000
    245      -2.6758      2.00000
    246      -2.6601      2.00000
    247      -2.6440      2.00000
    248      -2.6382      2.00000
    249      -2.6265      2.00000
    250      -2.6173      2.00000
    251      -2.5994      2.00000
    252      -2.5936      2.00000
    253      -2.5503      2.00000
    254      -2.5267      2.00000
    255      -2.5156      2.00000
    256      -2.5119      2.00000
    257      -2.4941      2.00000
    258      -2.4751      2.00000
    259      -2.4625      2.00000
    260      -2.4534      2.00000
    261      -2.3982      2.00000
    262      -2.3835      2.00000
    263      -2.3718      2.00000
    264      -2.3583      2.00000
    265      -2.3527      2.00000
    266      -2.3249      2.00000
    267      -2.3073      2.00000
    268      -2.2943      2.00000
    269      -2.2875      2.00000
    270      -2.2086      2.00000
    271      -2.2039      2.00000
    272      -2.1984      2.00000
    273      -2.1784      2.00000
    274      -2.1746      2.00000
    275      -2.1724      2.00000
    276      -1.9469      2.00000
    277      -1.6401      2.00000
    278      -1.3341      2.00000
    279      -1.2586      2.00000
    280      -1.2418      2.00000
    281      -1.0771      2.00000
    282      -1.0636      2.00000
    283      -1.0099      2.00000
    284      -0.9574      2.00000
    285      -0.9198      2.00000
    286      -0.9152      2.00000
    287      -0.8835      2.00000
    288      -0.8657      2.00000
    289      -0.8503      2.00000
    290      -0.8259      2.00000
    291      -0.7608      2.00000
    292      -0.7507      2.00000
    293      -0.7174      2.00000
    294      -0.7124      2.00000
    295      -0.6768      2.00000
    296      -0.6502      2.00000
    297      -0.6422      2.00000
    298      -0.6262      2.00000
    299      -0.6085      2.00000
    300      -0.5887      2.00000
    301      -0.5740      2.00000
    302      -0.5644      2.00000
    303      -0.5541      2.00000
    304      -0.5366      2.00000
    305      -0.5183      2.00000
    306      -0.4947      2.00000
    307      -0.4548      2.00000
    308      -0.4365      2.00000
    309      -0.4127      2.00000
    310      -0.4061      2.00000
    311      -0.4016      2.00000
    312      -0.3899      2.00000
    313      -0.3856      2.00000
    314      -0.3762      2.00000
    315      -0.3704      2.00000
    316      -0.3508      2.00000
    317      -0.3206      2.00000
    318      -0.3101      2.00000
    319      -0.2946      2.00000
    320      -0.2837      2.00000
    321      -0.2682      2.00000
    322      -0.2594      2.00000
    323      -0.2310      2.00000
    324      -0.2266      2.00000
    325      -0.1931      2.00000
    326      -0.1845      2.00000
    327      -0.1360      2.00000
    328      -0.1300      2.00000
    329      -0.1201      2.00000
    330      -0.1131      2.00000
    331      -0.1022      2.00000
    332      -0.0964      2.00000
    333      -0.0757      2.00000
    334      -0.0633      2.00000
    335      -0.0359      2.00000
    336      -0.0070      2.00000
    337       0.0007      2.00000
    338       0.0215      2.00000
    339       0.0595      2.00000
    340       0.0710      2.00000
    341       0.0909      2.00000
    342       0.1461      2.00000
    343       0.1549      2.00000
    344       0.1625      2.00000
    345       0.1742      2.00000
    346       0.2077      2.00000
    347       0.2206      2.00000
    348       0.2275      2.00000
    349       0.2613      2.00000
    350       0.2659      2.00000
    351       0.2711      2.00000
    352       0.2735      2.00000
    353       0.2828      2.00000
    354       0.3083      2.00000
    355       0.3606      2.00000
    356       0.3667      2.00000
    357       0.3738      2.00000
    358       0.3899      2.00000
    359       0.3998      2.00000
    360       0.4310      2.00000
    361       0.4379      2.00000
    362       0.4445      2.00000
    363       0.5065      2.00000
    364       0.5102      2.00000
    365       0.5559      2.00000
    366       0.6336      2.00000
    367       0.6364      2.00000
    368       0.7343      2.00000
    369       0.7667      2.00000
    370       0.7895      2.00000
    371       0.8851      2.00000
    372       0.9079      2.00000
    373       0.9266      2.00000
    374       0.9805      2.00000
    375       0.9976      2.00000
    376       1.0061      2.00000
    377       1.0261      2.00000
    378       1.0331      2.00000
    379       1.0627      2.00000
    380       1.0636      2.00000
    381       1.0901      2.00000
    382       1.1091      2.00000
    383       1.1328      2.00000
    384       1.1546      2.00000
    385       1.1657      2.00000
    386       1.1725      2.00000
    387       1.1885      2.00000
    388       1.1974      2.00000
    389       1.2068      2.00000
    390       1.2293      2.00000
    391       1.2490      2.00000
    392       1.2777      2.00000
    393       1.2816      2.00000
    394       1.3007      2.00000
    395       1.3061      2.00000
    396       1.3091      2.00000
    397       1.3305      2.00000
    398       1.3599      2.00000
    399       1.3969      2.00000
    400       1.4116      2.00000
    401       1.4253      2.00000
    402       1.4381      2.00000
    403       1.4470      2.00000
    404       1.4674      2.00000
    405       1.4700      2.00000
    406       1.4757      2.00000
    407       1.4967      2.00000
    408       1.5107      2.00000
    409       1.5200      2.00000
    410       1.5575      2.00000
    411       1.5650      2.00000
    412       1.5744      2.00000
    413       1.6014      2.00000
    414       1.6107      2.00000
    415       1.6203      2.00000
    416       1.6385      2.00000
    417       1.6583      2.00000
    418       1.6863      2.00000
    419       1.7051      2.00000
    420       1.7228      2.00000
    421       1.7264      2.00000
    422       1.7563      2.00000
    423       1.7622      2.00000
    424       1.8232      2.00000
    425       1.8297      2.00000
    426       1.8435      2.00000
    427       1.8983      2.00000
    428       1.8994      2.00000
    429       1.9251      2.00000
    430       1.9748      2.00000
    431       1.9812      2.00000
    432       1.9946      2.00000
    433       7.0312      0.00000
    434       7.6765      0.00000
    435       7.7371      0.00000
    436       8.1220      0.00000
    437       8.1592      0.00000
    438       8.2564      0.00000
    439       8.3515      0.00000
    440       8.4155      0.00000
    441       8.4310      0.00000
    442       8.4872      0.00000
    443       8.5137      0.00000
    444       8.5522      0.00000
    445       8.5676      0.00000
    446       8.5926      0.00000
    447       8.6104      0.00000
    448       8.6433      0.00000
    449       8.7006      0.00000
    450       8.7082      0.00000
    451       8.7348      0.00000
    452       8.7504      0.00000
    453       8.7718      0.00000
    454       8.8053      0.00000
    455       8.8399      0.00000
    456       8.8550      0.00000
    457       8.8816      0.00000
    458       8.8910      0.00000
    459       8.9214      0.00000
    460       8.9289      0.00000
    461       8.9332      0.00000
    462       8.9384      0.00000
    463       8.9638      0.00000
    464       8.9707      0.00000
    465       8.9878      0.00000
    466       8.9965      0.00000
    467       9.0315      0.00000
    468       9.0480      0.00000
    469       9.0730      0.00000
    470       9.1039      0.00000
    471       9.1331      0.00000
    472       9.1780      0.00000
    473       9.1906      0.00000
    474       9.2105      0.00000
    475       9.2153      0.00000
    476       9.2274      0.00000
    477       9.2321      0.00000
    478       9.2606      0.00000
    479       9.2715      0.00000
    480       9.2906      0.00000
    481       9.2971      0.00000
    482       9.3038      0.00000
    483       9.3130      0.00000
    484       9.3269      0.00000
    485       9.3557      0.00000
    486       9.3809      0.00000
    487       9.3884      0.00000
    488       9.4182      0.00000
    489       9.4304      0.00000
    490       9.4423      0.00000
    491       9.4626      0.00000
    492       9.4667      0.00000
    493       9.4788      0.00000
    494       9.4817      0.00000
    495       9.5048      0.00000
    496       9.5160      0.00000
    497       9.5256      0.00000
    498       9.5534      0.00000
    499       9.5612      0.00000
    500       9.5843      0.00000
    501       9.6122      0.00000
    502       9.6160      0.00000
    503       9.6246      0.00000
    504       9.6378      0.00000
    505       9.6526      0.00000
    506       9.6618      0.00000
    507       9.6762      0.00000
    508       9.6782      0.00000
    509       9.6887      0.00000
    510       9.7168      0.00000
    511       9.7208      0.00000
    512       9.7319      0.00000
    513       9.7603      0.00000
    514       9.7626      0.00000
    515       9.7793      0.00000
    516       9.7963      0.00000
    517       9.8031      0.00000
    518       9.8070      0.00000
    519       9.8281      0.00000
    520       9.8440      0.00000
    521       9.8481      0.00000
    522       9.8663      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2192      2.00000
      3     -36.1961      2.00000
      4     -36.1622      2.00000
      5     -36.1473      2.00000
      6     -36.0864      2.00000
      7     -36.0619      2.00000
      8     -36.0268      2.00000
      9     -35.9747      2.00000
     10     -35.9562      2.00000
     11     -35.9190      2.00000
     12     -35.8776      2.00000
     13     -35.8536      2.00000
     14     -35.8442      2.00000
     15     -35.8218      2.00000
     16     -35.8139      2.00000
     17     -35.7598      2.00000
     18     -35.7366      2.00000
     19     -35.6851      2.00000
     20     -35.6608      2.00000
     21     -35.6495      2.00000
     22     -35.5897      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5011      2.00000
     27     -35.4922      2.00000
     28     -35.4724      2.00000
     29     -35.4460      2.00000
     30     -35.4429      2.00000
     31     -18.6551      2.00000
     32     -18.5712      2.00000
     33     -18.4965      2.00000
     34     -18.4368      2.00000
     35     -18.3561      2.00000
     36     -18.3236      2.00000
     37     -18.2692      2.00000
     38     -18.2410      2.00000
     39     -18.2004      2.00000
     40     -18.1615      2.00000
     41     -18.1042      2.00000
     42     -18.0824      2.00000
     43     -18.0658      2.00000
     44     -18.0510      2.00000
     45     -18.0286      2.00000
     46     -18.0070      2.00000
     47     -17.9753      2.00000
     48     -17.9197      2.00000
     49     -17.8665      2.00000
     50     -17.6247      2.00000
     51     -17.5952      2.00000
     52     -17.5042      2.00000
     53     -17.4853      2.00000
     54     -17.4649      2.00000
     55     -17.4483      2.00000
     56     -17.4290      2.00000
     57     -17.3844      2.00000
     58     -17.3616      2.00000
     59     -17.3306      2.00000
     60     -17.3181      2.00000
     61     -17.3103      2.00000
     62     -17.2784      2.00000
     63     -17.2699      2.00000
     64     -17.2553      2.00000
     65     -17.2359      2.00000
     66     -17.2256      2.00000
     67     -17.2107      2.00000
     68     -17.2050      2.00000
     69     -17.1794      2.00000
     70     -17.1640      2.00000
     71     -17.1578      2.00000
     72     -17.1510      2.00000
     73     -17.1424      2.00000
     74     -17.1337      2.00000
     75     -17.1201      2.00000
     76     -17.1156      2.00000
     77     -17.1069      2.00000
     78     -17.0795      2.00000
     79     -17.0677      2.00000
     80     -17.0591      2.00000
     81     -17.0558      2.00000
     82     -17.0333      2.00000
     83     -17.0296      2.00000
     84     -17.0166      2.00000
     85     -17.0039      2.00000
     86     -16.9901      2.00000
     87     -16.9842      2.00000
     88     -16.9802      2.00000
     89     -16.9712      2.00000
     90     -16.9628      2.00000
     91     -16.9521      2.00000
     92     -16.9433      2.00000
     93     -16.9371      2.00000
     94     -16.9291      2.00000
     95     -16.9185      2.00000
     96     -16.9022      2.00000
     97     -16.8909      2.00000
     98     -16.8811      2.00000
     99     -16.8599      2.00000
    100     -16.8473      2.00000
    101     -16.8440      2.00000
    102     -16.8387      2.00000
    103     -16.8372      2.00000
    104     -16.8245      2.00000
    105     -16.8208      2.00000
    106     -16.8103      2.00000
    107     -16.8010      2.00000
    108     -16.7749      2.00000
    109     -16.7695      2.00000
    110     -16.7661      2.00000
    111     -16.7515      2.00000
    112     -16.7421      2.00000
    113     -16.7338      2.00000
    114     -16.7255      2.00000
    115     -16.7184      2.00000
    116     -16.7148      2.00000
    117     -16.7055      2.00000
    118     -16.6829      2.00000
    119     -16.6665      2.00000
    120     -16.6559      2.00000
    121     -16.6313      2.00000
    122     -16.6285      2.00000
    123     -16.6108      2.00000
    124     -16.6065      2.00000
    125     -16.6016      2.00000
    126     -16.5879      2.00000
    127     -16.5852      2.00000
    128     -16.5734      2.00000
    129     -16.5598      2.00000
    130     -16.5510      2.00000
    131     -16.5387      2.00000
    132     -16.5146      2.00000
    133     -16.4875      2.00000
    134     -16.4746      2.00000
    135     -16.4446      2.00000
    136     -16.4160      2.00000
    137     -16.3973      2.00000
    138     -16.3786      2.00000
    139     -16.3604      2.00000
    140     -15.7451      2.00000
    141     -15.6892      2.00000
    142     -15.6725      2.00000
    143     -15.5993      2.00000
    144     -15.5513      2.00000
    145     -15.5133      2.00000
    146     -15.4943      2.00000
    147     -15.4762      2.00000
    148     -15.4358      2.00000
    149     -15.4169      2.00000
    150     -15.4095      2.00000
    151     -15.3910      2.00000
    152     -15.3781      2.00000
    153     -15.3569      2.00000
    154     -15.3385      2.00000
    155     -15.3250      2.00000
    156     -15.3135      2.00000
    157     -15.2881      2.00000
    158     -15.2749      2.00000
    159     -15.2607      2.00000
    160     -15.2371      2.00000
    161     -15.2207      2.00000
    162     -15.2159      2.00000
    163     -15.2007      2.00000
    164     -15.1891      2.00000
    165     -15.1796      2.00000
    166     -15.1561      2.00000
    167     -15.1516      2.00000
    168     -15.1445      2.00000
    169     -15.1282      2.00000
    170     -15.1206      2.00000
    171     -15.0976      2.00000
    172     -15.0814      2.00000
    173     -15.0709      2.00000
    174     -15.0640      2.00000
    175     -15.0597      2.00000
    176     -15.0515      2.00000
    177     -15.0261      2.00000
    178     -15.0136      2.00000
    179     -15.0073      2.00000
    180     -14.9802      2.00000
    181     -14.9651      2.00000
    182     -14.9566      2.00000
    183     -14.9408      2.00000
    184     -14.9274      2.00000
    185     -14.9010      2.00000
    186     -14.8981      2.00000
    187     -14.8773      2.00000
    188     -14.8656      2.00000
    189     -14.8430      2.00000
    190     -14.8385      2.00000
    191     -14.8047      2.00000
    192     -14.7852      2.00000
    193     -14.7689      2.00000
    194     -14.7475      2.00000
    195     -14.6424      2.00000
    196     -14.6309      2.00000
    197     -14.5258      2.00000
    198     -14.4750      2.00000
    199      -6.1984      2.00000
    200      -5.3760      2.00000
    201      -5.2769      2.00000
    202      -5.1906      2.00000
    203      -5.1269      2.00000
    204      -5.0488      2.00000
    205      -5.0296      2.00000
    206      -4.9996      2.00000
    207      -4.9508      2.00000
    208      -4.9147      2.00000
    209      -4.9072      2.00000
    210      -4.8249      2.00000
    211      -4.8025      2.00000
    212      -4.7801      2.00000
    213      -4.7149      2.00000
    214      -4.6850      2.00000
    215      -4.6669      2.00000
    216      -4.6147      2.00000
    217      -4.5472      2.00000
    218      -3.5733      2.00000
    219      -3.4376      2.00000
    220      -3.3341      2.00000
    221      -3.2503      2.00000
    222      -3.1609      2.00000
    223      -3.1495      2.00000
    224      -3.1211      2.00000
    225      -3.1047      2.00000
    226      -3.0730      2.00000
    227      -3.0297      2.00000
    228      -3.0026      2.00000
    229      -2.9777      2.00000
    230      -2.9754      2.00000
    231      -2.9500      2.00000
    232      -2.9216      2.00000
    233      -2.9075      2.00000
    234      -2.8720      2.00000
    235      -2.8447      2.00000
    236      -2.8267      2.00000
    237      -2.8137      2.00000
    238      -2.7988      2.00000
    239      -2.7667      2.00000
    240      -2.7604      2.00000
    241      -2.7511      2.00000
    242      -2.7408      2.00000
    243      -2.7174      2.00000
    244      -2.7045      2.00000
    245      -2.6830      2.00000
    246      -2.6694      2.00000
    247      -2.6477      2.00000
    248      -2.6220      2.00000
    249      -2.6101      2.00000
    250      -2.6028      2.00000
    251      -2.5848      2.00000
    252      -2.5597      2.00000
    253      -2.5433      2.00000
    254      -2.5313      2.00000
    255      -2.5195      2.00000
    256      -2.5152      2.00000
    257      -2.4950      2.00000
    258      -2.4496      2.00000
    259      -2.4311      2.00000
    260      -2.4014      2.00000
    261      -2.3888      2.00000
    262      -2.3833      2.00000
    263      -2.3664      2.00000
    264      -2.3316      2.00000
    265      -2.3103      2.00000
    266      -2.2876      2.00000
    267      -2.2644      2.00000
    268      -2.2429      2.00000
    269      -2.2279      2.00000
    270      -2.2215      2.00000
    271      -2.1798      2.00000
    272      -2.1464      2.00000
    273      -2.1258      2.00000
    274      -2.0990      2.00000
    275      -2.0662      2.00000
    276      -1.9470      2.00000
    277      -1.6340      2.00000
    278      -1.3110      2.00000
    279      -1.1958      2.00000
    280      -1.0787      2.00000
    281      -1.0679      2.00000
    282      -1.0147      2.00000
    283      -0.9717      2.00000
    284      -0.9454      2.00000
    285      -0.9171      2.00000
    286      -0.8673      2.00000
    287      -0.8255      2.00000
    288      -0.8104      2.00000
    289      -0.8086      2.00000
    290      -0.7738      2.00000
    291      -0.7688      2.00000
    292      -0.7421      2.00000
    293      -0.7170      2.00000
    294      -0.7114      2.00000
    295      -0.6756      2.00000
    296      -0.6641      2.00000
    297      -0.6580      2.00000
    298      -0.6314      2.00000
    299      -0.6153      2.00000
    300      -0.6029      2.00000
    301      -0.5896      2.00000
    302      -0.5739      2.00000
    303      -0.5537      2.00000
    304      -0.5285      2.00000
    305      -0.5128      2.00000
    306      -0.4888      2.00000
    307      -0.4830      2.00000
    308      -0.4539      2.00000
    309      -0.4458      2.00000
    310      -0.4233      2.00000
    311      -0.3954      2.00000
    312      -0.3946      2.00000
    313      -0.3687      2.00000
    314      -0.3658      2.00000
    315      -0.3551      2.00000
    316      -0.3289      2.00000
    317      -0.3207      2.00000
    318      -0.3145      2.00000
    319      -0.3048      2.00000
    320      -0.2951      2.00000
    321      -0.2626      2.00000
    322      -0.2437      2.00000
    323      -0.2363      2.00000
    324      -0.2272      2.00000
    325      -0.2177      2.00000
    326      -0.2051      2.00000
    327      -0.1794      2.00000
    328      -0.1590      2.00000
    329      -0.1520      2.00000
    330      -0.1331      2.00000
    331      -0.1267      2.00000
    332      -0.1068      2.00000
    333      -0.0749      2.00000
    334      -0.0611      2.00000
    335      -0.0516      2.00000
    336      -0.0169      2.00000
    337       0.0033      2.00000
    338       0.0113      2.00000
    339       0.0331      2.00000
    340       0.0417      2.00000
    341       0.0530      2.00000
    342       0.0803      2.00000
    343       0.0925      2.00000
    344       0.1123      2.00000
    345       0.1517      2.00000
    346       0.1568      2.00000
    347       0.1957      2.00000
    348       0.2054      2.00000
    349       0.2173      2.00000
    350       0.2309      2.00000
    351       0.2475      2.00000
    352       0.2764      2.00000
    353       0.2916      2.00000
    354       0.3220      2.00000
    355       0.3275      2.00000
    356       0.3699      2.00000
    357       0.4047      2.00000
    358       0.4135      2.00000
    359       0.4464      2.00000
    360       0.4608      2.00000
    361       0.4762      2.00000
    362       0.5142      2.00000
    363       0.5352      2.00000
    364       0.5712      2.00000
    365       0.6215      2.00000
    366       0.6714      2.00000
    367       0.6903      2.00000
    368       0.7060      2.00000
    369       0.7123      2.00000
    370       0.7403      2.00000
    371       0.8227      2.00000
    372       0.8974      2.00000
    373       0.9168      2.00000
    374       0.9530      2.00000
    375       0.9810      2.00000
    376       0.9851      2.00000
    377       1.0445      2.00000
    378       1.0654      2.00000
    379       1.0670      2.00000
    380       1.0874      2.00000
    381       1.1114      2.00000
    382       1.1211      2.00000
    383       1.1334      2.00000
    384       1.1682      2.00000
    385       1.1952      2.00000
    386       1.2111      2.00000
    387       1.2174      2.00000
    388       1.2361      2.00000
    389       1.2473      2.00000
    390       1.2622      2.00000
    391       1.2703      2.00000
    392       1.2814      2.00000
    393       1.2951      2.00000
    394       1.3164      2.00000
    395       1.3201      2.00000
    396       1.3270      2.00000
    397       1.3478      2.00000
    398       1.3681      2.00000
    399       1.3922      2.00000
    400       1.4021      2.00000
    401       1.4072      2.00000
    402       1.4227      2.00000
    403       1.4407      2.00000
    404       1.4517      2.00000
    405       1.4593      2.00000
    406       1.4596      2.00000
    407       1.4840      2.00000
    408       1.4986      2.00000
    409       1.5067      2.00000
    410       1.5147      2.00000
    411       1.5556      2.00000
    412       1.5594      2.00000
    413       1.5817      2.00000
    414       1.5849      2.00000
    415       1.6000      2.00000
    416       1.6144      2.00000
    417       1.6239      2.00000
    418       1.6445      2.00000
    419       1.6767      2.00000
    420       1.7072      2.00000
    421       1.7220      2.00000
    422       1.7418      2.00000
    423       1.7468      2.00000
    424       1.7599      2.00000
    425       1.7671      2.00000
    426       1.7979      2.00000
    427       1.8284      2.00000
    428       1.8819      2.00000
    429       1.9219      2.00000
    430       1.9327      2.00000
    431       1.9939      2.00000
    432       2.0286      2.00000
    433       7.6134      0.00000
    434       7.9577      0.00000
    435       8.0492      0.00000
    436       8.1080      0.00000
    437       8.1919      0.00000
    438       8.2182      0.00000
    439       8.2922      0.00000
    440       8.3912      0.00000
    441       8.4105      0.00000
    442       8.4517      0.00000
    443       8.4770      0.00000
    444       8.5133      0.00000
    445       8.5439      0.00000
    446       8.5984      0.00000
    447       8.6067      0.00000
    448       8.6459      0.00000
    449       8.6523      0.00000
    450       8.6724      0.00000
    451       8.7014      0.00000
    452       8.7514      0.00000
    453       8.7706      0.00000
    454       8.8011      0.00000
    455       8.8061      0.00000
    456       8.8206      0.00000
    457       8.8479      0.00000
    458       8.8652      0.00000
    459       8.8871      0.00000
    460       8.9162      0.00000
    461       8.9211      0.00000
    462       8.9684      0.00000
    463       8.9873      0.00000
    464       9.0002      0.00000
    465       9.0177      0.00000
    466       9.0540      0.00000
    467       9.0784      0.00000
    468       9.0879      0.00000
    469       9.1094      0.00000
    470       9.1218      0.00000
    471       9.1494      0.00000
    472       9.1517      0.00000
    473       9.1605      0.00000
    474       9.1719      0.00000
    475       9.2024      0.00000
    476       9.2122      0.00000
    477       9.2424      0.00000
    478       9.2525      0.00000
    479       9.2621      0.00000
    480       9.2792      0.00000
    481       9.2886      0.00000
    482       9.2908      0.00000
    483       9.3061      0.00000
    484       9.3275      0.00000
    485       9.3447      0.00000
    486       9.3586      0.00000
    487       9.3630      0.00000
    488       9.3813      0.00000
    489       9.3910      0.00000
    490       9.4085      0.00000
    491       9.4301      0.00000
    492       9.4380      0.00000
    493       9.4469      0.00000
    494       9.4654      0.00000
    495       9.4976      0.00000
    496       9.5020      0.00000
    497       9.5198      0.00000
    498       9.5379      0.00000
    499       9.5428      0.00000
    500       9.5666      0.00000
    501       9.5761      0.00000
    502       9.5843      0.00000
    503       9.5943      0.00000
    504       9.5970      0.00000
    505       9.6164      0.00000
    506       9.6315      0.00000
    507       9.6474      0.00000
    508       9.6594      0.00000
    509       9.6702      0.00000
    510       9.6768      0.00000
    511       9.6915      0.00000
    512       9.7031      0.00000
    513       9.7110      0.00000
    514       9.7364      0.00000
    515       9.7499      0.00000
    516       9.7602      0.00000
    517       9.7923      0.00000
    518       9.8094      0.00000
    519       9.8193      0.00000
    520       9.8320      0.00000
    521       9.8506      0.00000
    522       9.8681      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2192      2.00000
      3     -36.1961      2.00000
      4     -36.1622      2.00000
      5     -36.1472      2.00000
      6     -36.0864      2.00000
      7     -36.0619      2.00000
      8     -36.0268      2.00000
      9     -35.9747      2.00000
     10     -35.9562      2.00000
     11     -35.9190      2.00000
     12     -35.8776      2.00000
     13     -35.8536      2.00000
     14     -35.8442      2.00000
     15     -35.8218      2.00000
     16     -35.8139      2.00000
     17     -35.7598      2.00000
     18     -35.7366      2.00000
     19     -35.6851      2.00000
     20     -35.6608      2.00000
     21     -35.6495      2.00000
     22     -35.5897      2.00000
     23     -35.5779      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5011      2.00000
     27     -35.4922      2.00000
     28     -35.4724      2.00000
     29     -35.4460      2.00000
     30     -35.4429      2.00000
     31     -18.6530      2.00000
     32     -18.5391      2.00000
     33     -18.5312      2.00000
     34     -18.4253      2.00000
     35     -18.3792      2.00000
     36     -18.3196      2.00000
     37     -18.2571      2.00000
     38     -18.2511      2.00000
     39     -18.1979      2.00000
     40     -18.1672      2.00000
     41     -18.0973      2.00000
     42     -18.0840      2.00000
     43     -18.0650      2.00000
     44     -18.0555      2.00000
     45     -18.0287      2.00000
     46     -18.0031      2.00000
     47     -17.9761      2.00000
     48     -17.9273      2.00000
     49     -17.8651      2.00000
     50     -17.6053      2.00000
     51     -17.5746      2.00000
     52     -17.5175      2.00000
     53     -17.4987      2.00000
     54     -17.4443      2.00000
     55     -17.4235      2.00000
     56     -17.4135      2.00000
     57     -17.4076      2.00000
     58     -17.3617      2.00000
     59     -17.3566      2.00000
     60     -17.3273      2.00000
     61     -17.3174      2.00000
     62     -17.2948      2.00000
     63     -17.2642      2.00000
     64     -17.2533      2.00000
     65     -17.2367      2.00000
     66     -17.2212      2.00000
     67     -17.2133      2.00000
     68     -17.2064      2.00000
     69     -17.1985      2.00000
     70     -17.1632      2.00000
     71     -17.1516      2.00000
     72     -17.1426      2.00000
     73     -17.1355      2.00000
     74     -17.1217      2.00000
     75     -17.1193      2.00000
     76     -17.1100      2.00000
     77     -17.0955      2.00000
     78     -17.0899      2.00000
     79     -17.0760      2.00000
     80     -17.0671      2.00000
     81     -17.0445      2.00000
     82     -17.0390      2.00000
     83     -17.0310      2.00000
     84     -17.0187      2.00000
     85     -17.0054      2.00000
     86     -17.0002      2.00000
     87     -16.9915      2.00000
     88     -16.9804      2.00000
     89     -16.9681      2.00000
     90     -16.9641      2.00000
     91     -16.9482      2.00000
     92     -16.9463      2.00000
     93     -16.9338      2.00000
     94     -16.9255      2.00000
     95     -16.9133      2.00000
     96     -16.8956      2.00000
     97     -16.8914      2.00000
     98     -16.8851      2.00000
     99     -16.8733      2.00000
    100     -16.8533      2.00000
    101     -16.8437      2.00000
    102     -16.8416      2.00000
    103     -16.8366      2.00000
    104     -16.8269      2.00000
    105     -16.8164      2.00000
    106     -16.8107      2.00000
    107     -16.7971      2.00000
    108     -16.7730      2.00000
    109     -16.7666      2.00000
    110     -16.7534      2.00000
    111     -16.7486      2.00000
    112     -16.7430      2.00000
    113     -16.7326      2.00000
    114     -16.7209      2.00000
    115     -16.7148      2.00000
    116     -16.7096      2.00000
    117     -16.7037      2.00000
    118     -16.6939      2.00000
    119     -16.6766      2.00000
    120     -16.6525      2.00000
    121     -16.6392      2.00000
    122     -16.6276      2.00000
    123     -16.6159      2.00000
    124     -16.6051      2.00000
    125     -16.5958      2.00000
    126     -16.5916      2.00000
    127     -16.5850      2.00000
    128     -16.5679      2.00000
    129     -16.5552      2.00000
    130     -16.5528      2.00000
    131     -16.5366      2.00000
    132     -16.5138      2.00000
    133     -16.4930      2.00000
    134     -16.4705      2.00000
    135     -16.4430      2.00000
    136     -16.4102      2.00000
    137     -16.3994      2.00000
    138     -16.3849      2.00000
    139     -16.3555      2.00000
    140     -15.7274      2.00000
    141     -15.6796      2.00000
    142     -15.6659      2.00000
    143     -15.6108      2.00000
    144     -15.5542      2.00000
    145     -15.5067      2.00000
    146     -15.4916      2.00000
    147     -15.4876      2.00000
    148     -15.4487      2.00000
    149     -15.4327      2.00000
    150     -15.4262      2.00000
    151     -15.3866      2.00000
    152     -15.3616      2.00000
    153     -15.3590      2.00000
    154     -15.3446      2.00000
    155     -15.3349      2.00000
    156     -15.3145      2.00000
    157     -15.2846      2.00000
    158     -15.2777      2.00000
    159     -15.2625      2.00000
    160     -15.2291      2.00000
    161     -15.2147      2.00000
    162     -15.2125      2.00000
    163     -15.1939      2.00000
    164     -15.1874      2.00000
    165     -15.1840      2.00000
    166     -15.1610      2.00000
    167     -15.1532      2.00000
    168     -15.1434      2.00000
    169     -15.1227      2.00000
    170     -15.1161      2.00000
    171     -15.1070      2.00000
    172     -15.0848      2.00000
    173     -15.0665      2.00000
    174     -15.0632      2.00000
    175     -15.0572      2.00000
    176     -15.0555      2.00000
    177     -15.0165      2.00000
    178     -15.0150      2.00000
    179     -15.0069      2.00000
    180     -14.9768      2.00000
    181     -14.9666      2.00000
    182     -14.9535      2.00000
    183     -14.9435      2.00000
    184     -14.9218      2.00000
    185     -14.9034      2.00000
    186     -14.9023      2.00000
    187     -14.8799      2.00000
    188     -14.8611      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8031      2.00000
    192     -14.7818      2.00000
    193     -14.7725      2.00000
    194     -14.7454      2.00000
    195     -14.6427      2.00000
    196     -14.6314      2.00000
    197     -14.5260      2.00000
    198     -14.4750      2.00000
    199      -6.1958      2.00000
    200      -5.3658      2.00000
    201      -5.2763      2.00000
    202      -5.2107      2.00000
    203      -5.1310      2.00000
    204      -5.0461      2.00000
    205      -5.0198      2.00000
    206      -4.9979      2.00000
    207      -4.9459      2.00000
    208      -4.9201      2.00000
    209      -4.9100      2.00000
    210      -4.8183      2.00000
    211      -4.8025      2.00000
    212      -4.7801      2.00000
    213      -4.7087      2.00000
    214      -4.6876      2.00000
    215      -4.6689      2.00000
    216      -4.6176      2.00000
    217      -4.5487      2.00000
    218      -3.5584      2.00000
    219      -3.4036      2.00000
    220      -3.2917      2.00000
    221      -3.2573      2.00000
    222      -3.1884      2.00000
    223      -3.1513      2.00000
    224      -3.1346      2.00000
    225      -3.1116      2.00000
    226      -3.0726      2.00000
    227      -3.0372      2.00000
    228      -3.0104      2.00000
    229      -2.9776      2.00000
    230      -2.9682      2.00000
    231      -2.9653      2.00000
    232      -2.9555      2.00000
    233      -2.9175      2.00000
    234      -2.8856      2.00000
    235      -2.8781      2.00000
    236      -2.8318      2.00000
    237      -2.8073      2.00000
    238      -2.7942      2.00000
    239      -2.7684      2.00000
    240      -2.7579      2.00000
    241      -2.7409      2.00000
    242      -2.7226      2.00000
    243      -2.7150      2.00000
    244      -2.7055      2.00000
    245      -2.6885      2.00000
    246      -2.6832      2.00000
    247      -2.6612      2.00000
    248      -2.6400      2.00000
    249      -2.6284      2.00000
    250      -2.5988      2.00000
    251      -2.5827      2.00000
    252      -2.5516      2.00000
    253      -2.5378      2.00000
    254      -2.5307      2.00000
    255      -2.5070      2.00000
    256      -2.4966      2.00000
    257      -2.4857      2.00000
    258      -2.4521      2.00000
    259      -2.4193      2.00000
    260      -2.4024      2.00000
    261      -2.3879      2.00000
    262      -2.3695      2.00000
    263      -2.3664      2.00000
    264      -2.3335      2.00000
    265      -2.2949      2.00000
    266      -2.2836      2.00000
    267      -2.2775      2.00000
    268      -2.2357      2.00000
    269      -2.2260      2.00000
    270      -2.2167      2.00000
    271      -2.1741      2.00000
    272      -2.1460      2.00000
    273      -2.1234      2.00000
    274      -2.1013      2.00000
    275      -2.0665      2.00000
    276      -1.9473      2.00000
    277      -1.6340      2.00000
    278      -1.2408      2.00000
    279      -1.1895      2.00000
    280      -1.1072      2.00000
    281      -1.0831      2.00000
    282      -1.0220      2.00000
    283      -0.9637      2.00000
    284      -0.9458      2.00000
    285      -0.9239      2.00000
    286      -0.8665      2.00000
    287      -0.8475      2.00000
    288      -0.8158      2.00000
    289      -0.8099      2.00000
    290      -0.7870      2.00000
    291      -0.7653      2.00000
    292      -0.7357      2.00000
    293      -0.7218      2.00000
    294      -0.7089      2.00000
    295      -0.6931      2.00000
    296      -0.6816      2.00000
    297      -0.6447      2.00000
    298      -0.6202      2.00000
    299      -0.6184      2.00000
    300      -0.6044      2.00000
    301      -0.5764      2.00000
    302      -0.5663      2.00000
    303      -0.5555      2.00000
    304      -0.5294      2.00000
    305      -0.5252      2.00000
    306      -0.4884      2.00000
    307      -0.4696      2.00000
    308      -0.4650      2.00000
    309      -0.4574      2.00000
    310      -0.4303      2.00000
    311      -0.4104      2.00000
    312      -0.4023      2.00000
    313      -0.3675      2.00000
    314      -0.3632      2.00000
    315      -0.3506      2.00000
    316      -0.3334      2.00000
    317      -0.3226      2.00000
    318      -0.3144      2.00000
    319      -0.2975      2.00000
    320      -0.2785      2.00000
    321      -0.2753      2.00000
    322      -0.2441      2.00000
    323      -0.2411      2.00000
    324      -0.2381      2.00000
    325      -0.2171      2.00000
    326      -0.2056      2.00000
    327      -0.1729      2.00000
    328      -0.1554      2.00000
    329      -0.1375      2.00000
    330      -0.1365      2.00000
    331      -0.1314      2.00000
    332      -0.1164      2.00000
    333      -0.0729      2.00000
    334      -0.0593      2.00000
    335      -0.0357      2.00000
    336      -0.0210      2.00000
    337      -0.0039      2.00000
    338       0.0007      2.00000
    339       0.0270      2.00000
    340       0.0416      2.00000
    341       0.0615      2.00000
    342       0.0758      2.00000
    343       0.0881      2.00000
    344       0.1275      2.00000
    345       0.1576      2.00000
    346       0.1751      2.00000
    347       0.1777      2.00000
    348       0.2063      2.00000
    349       0.2232      2.00000
    350       0.2383      2.00000
    351       0.2542      2.00000
    352       0.2726      2.00000
    353       0.3020      2.00000
    354       0.3206      2.00000
    355       0.3305      2.00000
    356       0.3659      2.00000
    357       0.3919      2.00000
    358       0.4159      2.00000
    359       0.4393      2.00000
    360       0.4622      2.00000
    361       0.4833      2.00000
    362       0.5080      2.00000
    363       0.5322      2.00000
    364       0.5672      2.00000
    365       0.6240      2.00000
    366       0.6748      2.00000
    367       0.6854      2.00000
    368       0.7058      2.00000
    369       0.7087      2.00000
    370       0.7697      2.00000
    371       0.8245      2.00000
    372       0.8760      2.00000
    373       0.9250      2.00000
    374       0.9632      2.00000
    375       0.9910      2.00000
    376       1.0117      2.00000
    377       1.0425      2.00000
    378       1.0583      2.00000
    379       1.0788      2.00000
    380       1.0862      2.00000
    381       1.1158      2.00000
    382       1.1200      2.00000
    383       1.1371      2.00000
    384       1.1628      2.00000
    385       1.1867      2.00000
    386       1.1971      2.00000
    387       1.2151      2.00000
    388       1.2345      2.00000
    389       1.2567      2.00000
    390       1.2623      2.00000
    391       1.2738      2.00000
    392       1.2848      2.00000
    393       1.2914      2.00000
    394       1.3148      2.00000
    395       1.3274      2.00000
    396       1.3381      2.00000
    397       1.3572      2.00000
    398       1.3728      2.00000
    399       1.3971      2.00000
    400       1.4000      2.00000
    401       1.4083      2.00000
    402       1.4195      2.00000
    403       1.4312      2.00000
    404       1.4425      2.00000
    405       1.4626      2.00000
    406       1.4730      2.00000
    407       1.4775      2.00000
    408       1.4861      2.00000
    409       1.4955      2.00000
    410       1.5035      2.00000
    411       1.5442      2.00000
    412       1.5548      2.00000
    413       1.5725      2.00000
    414       1.5840      2.00000
    415       1.5984      2.00000
    416       1.6163      2.00000
    417       1.6271      2.00000
    418       1.6692      2.00000
    419       1.6777      2.00000
    420       1.7124      2.00000
    421       1.7275      2.00000
    422       1.7319      2.00000
    423       1.7439      2.00000
    424       1.7572      2.00000
    425       1.7730      2.00000
    426       1.7991      2.00000
    427       1.8284      2.00000
    428       1.8836      2.00000
    429       1.9164      2.00000
    430       1.9352      2.00000
    431       1.9962      2.00000
    432       2.0291      2.00000
    433       7.6377      0.00000
    434       7.9539      0.00000
    435       8.0702      0.00000
    436       8.1180      0.00000
    437       8.1597      0.00000
    438       8.1949      0.00000
    439       8.3071      0.00000
    440       8.3935      0.00000
    441       8.4015      0.00000
    442       8.4377      0.00000
    443       8.4673      0.00000
    444       8.4894      0.00000
    445       8.5239      0.00000
    446       8.5719      0.00000
    447       8.6099      0.00000
    448       8.6157      0.00000
    449       8.6475      0.00000
    450       8.7064      0.00000
    451       8.7375      0.00000
    452       8.7724      0.00000
    453       8.7876      0.00000
    454       8.7997      0.00000
    455       8.8146      0.00000
    456       8.8310      0.00000
    457       8.8543      0.00000
    458       8.9017      0.00000
    459       8.9157      0.00000
    460       8.9177      0.00000
    461       8.9469      0.00000
    462       8.9541      0.00000
    463       8.9762      0.00000
    464       8.9900      0.00000
    465       9.0288      0.00000
    466       9.0448      0.00000
    467       9.0700      0.00000
    468       9.0788      0.00000
    469       9.1032      0.00000
    470       9.1169      0.00000
    471       9.1251      0.00000
    472       9.1400      0.00000
    473       9.1607      0.00000
    474       9.1809      0.00000
    475       9.1943      0.00000
    476       9.2046      0.00000
    477       9.2401      0.00000
    478       9.2432      0.00000
    479       9.2558      0.00000
    480       9.2826      0.00000
    481       9.2859      0.00000
    482       9.2974      0.00000
    483       9.3151      0.00000
    484       9.3302      0.00000
    485       9.3392      0.00000
    486       9.3460      0.00000
    487       9.3598      0.00000
    488       9.3763      0.00000
    489       9.3840      0.00000
    490       9.4060      0.00000
    491       9.4268      0.00000
    492       9.4512      0.00000
    493       9.4593      0.00000
    494       9.4682      0.00000
    495       9.4843      0.00000
    496       9.5016      0.00000
    497       9.5150      0.00000
    498       9.5270      0.00000
    499       9.5438      0.00000
    500       9.5507      0.00000
    501       9.5715      0.00000
    502       9.5809      0.00000
    503       9.5862      0.00000
    504       9.5960      0.00000
    505       9.6137      0.00000
    506       9.6229      0.00000
    507       9.6411      0.00000
    508       9.6530      0.00000
    509       9.6539      0.00000
    510       9.6730      0.00000
    511       9.6842      0.00000
    512       9.6935      0.00000
    513       9.7136      0.00000
    514       9.7334      0.00000
    515       9.7558      0.00000
    516       9.7744      0.00000
    517       9.7908      0.00000
    518       9.7947      0.00000
    519       9.8020      0.00000
    520       9.8373      0.00000
    521       9.8528      0.00000
    522       9.8560      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3685      2.00000
      2     -36.2192      2.00000
      3     -36.1961      2.00000
      4     -36.1622      2.00000
      5     -36.1473      2.00000
      6     -36.0864      2.00000
      7     -36.0619      2.00000
      8     -36.0268      2.00000
      9     -35.9747      2.00000
     10     -35.9562      2.00000
     11     -35.9190      2.00000
     12     -35.8776      2.00000
     13     -35.8536      2.00000
     14     -35.8442      2.00000
     15     -35.8218      2.00000
     16     -35.8139      2.00000
     17     -35.7598      2.00000
     18     -35.7366      2.00000
     19     -35.6851      2.00000
     20     -35.6608      2.00000
     21     -35.6495      2.00000
     22     -35.5897      2.00000
     23     -35.5778      2.00000
     24     -35.5761      2.00000
     25     -35.5040      2.00000
     26     -35.5011      2.00000
     27     -35.4922      2.00000
     28     -35.4724      2.00000
     29     -35.4460      2.00000
     30     -35.4429      2.00000
     31     -18.6412      2.00000
     32     -18.5452      2.00000
     33     -18.5259      2.00000
     34     -18.4408      2.00000
     35     -18.3485      2.00000
     36     -18.3207      2.00000
     37     -18.2694      2.00000
     38     -18.2401      2.00000
     39     -18.2017      2.00000
     40     -18.1692      2.00000
     41     -18.1169      2.00000
     42     -18.0844      2.00000
     43     -18.0822      2.00000
     44     -18.0603      2.00000
     45     -18.0294      2.00000
     46     -18.0009      2.00000
     47     -17.9808      2.00000
     48     -17.9270      2.00000
     49     -17.8629      2.00000
     50     -17.6227      2.00000
     51     -17.5416      2.00000
     52     -17.5058      2.00000
     53     -17.4936      2.00000
     54     -17.4833      2.00000
     55     -17.4512      2.00000
     56     -17.3914      2.00000
     57     -17.3713      2.00000
     58     -17.3450      2.00000
     59     -17.3327      2.00000
     60     -17.3221      2.00000
     61     -17.3031      2.00000
     62     -17.2927      2.00000
     63     -17.2790      2.00000
     64     -17.2692      2.00000
     65     -17.2445      2.00000
     66     -17.2351      2.00000
     67     -17.2127      2.00000
     68     -17.2078      2.00000
     69     -17.1937      2.00000
     70     -17.1715      2.00000
     71     -17.1640      2.00000
     72     -17.1436      2.00000
     73     -17.1340      2.00000
     74     -17.1257      2.00000
     75     -17.1120      2.00000
     76     -17.1111      2.00000
     77     -17.0971      2.00000
     78     -17.0769      2.00000
     79     -17.0736      2.00000
     80     -17.0602      2.00000
     81     -17.0523      2.00000
     82     -17.0391      2.00000
     83     -17.0362      2.00000
     84     -17.0182      2.00000
     85     -17.0100      2.00000
     86     -16.9922      2.00000
     87     -16.9850      2.00000
     88     -16.9770      2.00000
     89     -16.9683      2.00000
     90     -16.9622      2.00000
     91     -16.9587      2.00000
     92     -16.9448      2.00000
     93     -16.9402      2.00000
     94     -16.9234      2.00000
     95     -16.9088      2.00000
     96     -16.8998      2.00000
     97     -16.8878      2.00000
     98     -16.8836      2.00000
     99     -16.8718      2.00000
    100     -16.8622      2.00000
    101     -16.8504      2.00000
    102     -16.8437      2.00000
    103     -16.8321      2.00000
    104     -16.8259      2.00000
    105     -16.8202      2.00000
    106     -16.8142      2.00000
    107     -16.7876      2.00000
    108     -16.7742      2.00000
    109     -16.7651      2.00000
    110     -16.7567      2.00000
    111     -16.7455      2.00000
    112     -16.7432      2.00000
    113     -16.7297      2.00000
    114     -16.7218      2.00000
    115     -16.7164      2.00000
    116     -16.7137      2.00000
    117     -16.7083      2.00000
    118     -16.6889      2.00000
    119     -16.6701      2.00000
    120     -16.6414      2.00000
    121     -16.6396      2.00000
    122     -16.6308      2.00000
    123     -16.6171      2.00000
    124     -16.6078      2.00000
    125     -16.5990      2.00000
    126     -16.5876      2.00000
    127     -16.5860      2.00000
    128     -16.5750      2.00000
    129     -16.5531      2.00000
    130     -16.5490      2.00000
    131     -16.5400      2.00000
    132     -16.5170      2.00000
    133     -16.4871      2.00000
    134     -16.4688      2.00000
    135     -16.4484      2.00000
    136     -16.4125      2.00000
    137     -16.3990      2.00000
    138     -16.3808      2.00000
    139     -16.3573      2.00000
    140     -15.7559      2.00000
    141     -15.6774      2.00000
    142     -15.6421      2.00000
    143     -15.6023      2.00000
    144     -15.5567      2.00000
    145     -15.5087      2.00000
    146     -15.4934      2.00000
    147     -15.4844      2.00000
    148     -15.4560      2.00000
    149     -15.4380      2.00000
    150     -15.4047      2.00000
    151     -15.3786      2.00000
    152     -15.3607      2.00000
    153     -15.3475      2.00000
    154     -15.3429      2.00000
    155     -15.3365      2.00000
    156     -15.3161      2.00000
    157     -15.2890      2.00000
    158     -15.2705      2.00000
    159     -15.2601      2.00000
    160     -15.2424      2.00000
    161     -15.2266      2.00000
    162     -15.2133      2.00000
    163     -15.1930      2.00000
    164     -15.1913      2.00000
    165     -15.1862      2.00000
    166     -15.1584      2.00000
    167     -15.1479      2.00000
    168     -15.1449      2.00000
    169     -15.1339      2.00000
    170     -15.1231      2.00000
    171     -15.0965      2.00000
    172     -15.0852      2.00000
    173     -15.0726      2.00000
    174     -15.0614      2.00000
    175     -15.0554      2.00000
    176     -15.0535      2.00000
    177     -15.0208      2.00000
    178     -15.0159      2.00000
    179     -15.0108      2.00000
    180     -14.9769      2.00000
    181     -14.9712      2.00000
    182     -14.9520      2.00000
    183     -14.9375      2.00000
    184     -14.9274      2.00000
    185     -14.9004      2.00000
    186     -14.8969      2.00000
    187     -14.8842      2.00000
    188     -14.8646      2.00000
    189     -14.8425      2.00000
    190     -14.8395      2.00000
    191     -14.8054      2.00000
    192     -14.7802      2.00000
    193     -14.7731      2.00000
    194     -14.7467      2.00000
    195     -14.6419      2.00000
    196     -14.6309      2.00000
    197     -14.5257      2.00000
    198     -14.4750      2.00000
    199      -6.1891      2.00000
    200      -5.3945      2.00000
    201      -5.2711      2.00000
    202      -5.1770      2.00000
    203      -5.1442      2.00000
    204      -5.0435      2.00000
    205      -5.0154      2.00000
    206      -5.0051      2.00000
    207      -4.9494      2.00000
    208      -4.9206      2.00000
    209      -4.9067      2.00000
    210      -4.8214      2.00000
    211      -4.7951      2.00000
    212      -4.7905      2.00000
    213      -4.7081      2.00000
    214      -4.6906      2.00000
    215      -4.6644      2.00000
    216      -4.6153      2.00000
    217      -4.5482      2.00000
    218      -3.5254      2.00000
    219      -3.3808      2.00000
    220      -3.3000      2.00000
    221      -3.2584      2.00000
    222      -3.1807      2.00000
    223      -3.1503      2.00000
    224      -3.1131      2.00000
    225      -3.0918      2.00000
    226      -3.0668      2.00000
    227      -3.0370      2.00000
    228      -3.0142      2.00000
    229      -2.9995      2.00000
    230      -2.9824      2.00000
    231      -2.9781      2.00000
    232      -2.9499      2.00000
    233      -2.9269      2.00000
    234      -2.8770      2.00000
    235      -2.8603      2.00000
    236      -2.8169      2.00000
    237      -2.8073      2.00000
    238      -2.7728      2.00000
    239      -2.7602      2.00000
    240      -2.7548      2.00000
    241      -2.7411      2.00000
    242      -2.7308      2.00000
    243      -2.7225      2.00000
    244      -2.6946      2.00000
    245      -2.6849      2.00000
    246      -2.6785      2.00000
    247      -2.6509      2.00000
    248      -2.6403      2.00000
    249      -2.6232      2.00000
    250      -2.5933      2.00000
    251      -2.5893      2.00000
    252      -2.5811      2.00000
    253      -2.5505      2.00000
    254      -2.5306      2.00000
    255      -2.5271      2.00000
    256      -2.5125      2.00000
    257      -2.4879      2.00000
    258      -2.4496      2.00000
    259      -2.4293      2.00000
    260      -2.4237      2.00000
    261      -2.4054      2.00000
    262      -2.3845      2.00000
    263      -2.3647      2.00000
    264      -2.3373      2.00000
    265      -2.3262      2.00000
    266      -2.2862      2.00000
    267      -2.2742      2.00000
    268      -2.2449      2.00000
    269      -2.2209      2.00000
    270      -2.2169      2.00000
    271      -2.1788      2.00000
    272      -2.1461      2.00000
    273      -2.1267      2.00000
    274      -2.0969      2.00000
    275      -2.0622      2.00000
    276      -1.9488      2.00000
    277      -1.6336      2.00000
    278      -1.3566      2.00000
    279      -1.2039      2.00000
    280      -1.0935      2.00000
    281      -1.0452      2.00000
    282      -1.0124      2.00000
    283      -0.9833      2.00000
    284      -0.9371      2.00000
    285      -0.9142      2.00000
    286      -0.8556      2.00000
    287      -0.8294      2.00000
    288      -0.8193      2.00000
    289      -0.7929      2.00000
    290      -0.7734      2.00000
    291      -0.7539      2.00000
    292      -0.7382      2.00000
    293      -0.7260      2.00000
    294      -0.7021      2.00000
    295      -0.6836      2.00000
    296      -0.6709      2.00000
    297      -0.6467      2.00000
    298      -0.6414      2.00000
    299      -0.6209      2.00000
    300      -0.6027      2.00000
    301      -0.6000      2.00000
    302      -0.5813      2.00000
    303      -0.5544      2.00000
    304      -0.5357      2.00000
    305      -0.5071      2.00000
    306      -0.4943      2.00000
    307      -0.4707      2.00000
    308      -0.4577      2.00000
    309      -0.4450      2.00000
    310      -0.4396      2.00000
    311      -0.4038      2.00000
    312      -0.3903      2.00000
    313      -0.3647      2.00000
    314      -0.3505      2.00000
    315      -0.3464      2.00000
    316      -0.3296      2.00000
    317      -0.3185      2.00000
    318      -0.3131      2.00000
    319      -0.2994      2.00000
    320      -0.2845      2.00000
    321      -0.2638      2.00000
    322      -0.2471      2.00000
    323      -0.2340      2.00000
    324      -0.2222      2.00000
    325      -0.2184      2.00000
    326      -0.1947      2.00000
    327      -0.1781      2.00000
    328      -0.1617      2.00000
    329      -0.1391      2.00000
    330      -0.1340      2.00000
    331      -0.1204      2.00000
    332      -0.1021      2.00000
    333      -0.0873      2.00000
    334      -0.0689      2.00000
    335      -0.0396      2.00000
    336      -0.0210      2.00000
    337      -0.0119      2.00000
    338       0.0025      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0615      2.00000
    342       0.0911      2.00000
    343       0.0984      2.00000
    344       0.1220      2.00000
    345       0.1472      2.00000
    346       0.1807      2.00000
    347       0.1907      2.00000
    348       0.2018      2.00000
    349       0.2159      2.00000
    350       0.2386      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2982      2.00000
    354       0.3243      2.00000
    355       0.3304      2.00000
    356       0.3711      2.00000
    357       0.3905      2.00000
    358       0.4185      2.00000
    359       0.4361      2.00000
    360       0.4656      2.00000
    361       0.4832      2.00000
    362       0.5102      2.00000
    363       0.5316      2.00000
    364       0.5651      2.00000
    365       0.6227      2.00000
    366       0.6699      2.00000
    367       0.6920      2.00000
    368       0.7035      2.00000
    369       0.7167      2.00000
    370       0.7942      2.00000
    371       0.8494      2.00000
    372       0.8877      2.00000
    373       0.9206      2.00000
    374       0.9334      2.00000
    375       0.9693      2.00000
    376       1.0033      2.00000
    377       1.0515      2.00000
    378       1.0742      2.00000
    379       1.0889      2.00000
    380       1.0938      2.00000
    381       1.0962      2.00000
    382       1.1130      2.00000
    383       1.1206      2.00000
    384       1.1458      2.00000
    385       1.1892      2.00000
    386       1.1946      2.00000
    387       1.2175      2.00000
    388       1.2285      2.00000
    389       1.2387      2.00000
    390       1.2672      2.00000
    391       1.2738      2.00000
    392       1.2878      2.00000
    393       1.3063      2.00000
    394       1.3218      2.00000
    395       1.3267      2.00000
    396       1.3289      2.00000
    397       1.3447      2.00000
    398       1.3625      2.00000
    399       1.3862      2.00000
    400       1.3969      2.00000
    401       1.4059      2.00000
    402       1.4095      2.00000
    403       1.4353      2.00000
    404       1.4424      2.00000
    405       1.4670      2.00000
    406       1.4745      2.00000
    407       1.4825      2.00000
    408       1.4865      2.00000
    409       1.5074      2.00000
    410       1.5150      2.00000
    411       1.5566      2.00000
    412       1.5640      2.00000
    413       1.5746      2.00000
    414       1.5860      2.00000
    415       1.5960      2.00000
    416       1.6185      2.00000
    417       1.6284      2.00000
    418       1.6466      2.00000
    419       1.6788      2.00000
    420       1.7083      2.00000
    421       1.7165      2.00000
    422       1.7302      2.00000
    423       1.7480      2.00000
    424       1.7624      2.00000
    425       1.7726      2.00000
    426       1.7975      2.00000
    427       1.8238      2.00000
    428       1.8880      2.00000
    429       1.9197      2.00000
    430       1.9352      2.00000
    431       1.9962      2.00000
    432       2.0261      2.00000
    433       7.5778      0.00000
    434       7.9534      0.00000
    435       8.0346      0.00000
    436       8.1137      0.00000
    437       8.1486      0.00000
    438       8.1736      0.00000
    439       8.3370      0.00000
    440       8.3589      0.00000
    441       8.4079      0.00000
    442       8.4265      0.00000
    443       8.4930      0.00000
    444       8.5110      0.00000
    445       8.5325      0.00000
    446       8.5776      0.00000
    447       8.6364      0.00000
    448       8.6483      0.00000
    449       8.6636      0.00000
    450       8.6732      0.00000
    451       8.7386      0.00000
    452       8.7509      0.00000
    453       8.7647      0.00000
    454       8.8002      0.00000
    455       8.8236      0.00000
    456       8.8276      0.00000
    457       8.8497      0.00000
    458       8.8730      0.00000
    459       8.9168      0.00000
    460       8.9255      0.00000
    461       8.9522      0.00000
    462       8.9763      0.00000
    463       8.9855      0.00000
    464       9.0052      0.00000
    465       9.0240      0.00000
    466       9.0449      0.00000
    467       9.0621      0.00000
    468       9.0953      0.00000
    469       9.0978      0.00000
    470       9.1229      0.00000
    471       9.1421      0.00000
    472       9.1610      0.00000
    473       9.1727      0.00000
    474       9.1856      0.00000
    475       9.1960      0.00000
    476       9.2186      0.00000
    477       9.2304      0.00000
    478       9.2429      0.00000
    479       9.2653      0.00000
    480       9.2808      0.00000
    481       9.2895      0.00000
    482       9.2962      0.00000
    483       9.3060      0.00000
    484       9.3212      0.00000
    485       9.3316      0.00000
    486       9.3559      0.00000
    487       9.3706      0.00000
    488       9.3765      0.00000
    489       9.4018      0.00000
    490       9.4246      0.00000
    491       9.4268      0.00000
    492       9.4346      0.00000
    493       9.4499      0.00000
    494       9.4668      0.00000
    495       9.4843      0.00000
    496       9.5017      0.00000
    497       9.5237      0.00000
    498       9.5343      0.00000
    499       9.5490      0.00000
    500       9.5635      0.00000
    501       9.5665      0.00000
    502       9.5732      0.00000
    503       9.5876      0.00000
    504       9.6090      0.00000
    505       9.6141      0.00000
    506       9.6344      0.00000
    507       9.6576      0.00000
    508       9.6649      0.00000
    509       9.6728      0.00000
    510       9.6813      0.00000
    511       9.7005      0.00000
    512       9.7207      0.00000
    513       9.7308      0.00000
    514       9.7427      0.00000
    515       9.7457      0.00000
    516       9.7632      0.00000
    517       9.7754      0.00000
    518       9.8019      0.00000
    519       9.8161      0.00000
    520       9.8363      0.00000
    521       9.8495      0.00000
    522       9.8505      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.083   0.026  -8.592  -0.053  -0.035  10.338   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.274
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.338   0.070   0.047 -12.290  -0.095
  0.054  -0.069  -0.026   0.070  10.274   0.036  -0.095 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.38752-16737.47608-15832.67100    29.99705    23.14889     6.59325
  Hartree  5547.80024  5651.06313  6121.57223    10.73945    18.92690     6.80161
  E(xc)   -4053.92602 -4053.10388 -4048.89622     0.22286     0.13479     0.03208
  Local   -1860.28845 -2161.23853 -3502.90076   -29.59908   -44.53398   -14.26528
  n-local -2182.68528 -2181.16154 -2199.56533     1.04469     0.18528     0.31060
  augment  1164.26863  1162.43892  1166.39263    -0.89099     0.21227     0.02582
  Kinetic 15136.75264 15103.90708 15082.29299   -16.01000     1.95689     0.19430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.56228   -51.66741   -49.87198    -4.49603     0.03104    -0.30761
  in kB     -47.48774   -50.52417   -48.76847    -4.39655     0.03035    -0.30080
  external pressure =      -48.93 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.418E+01 0.101E+03   -.112E+03 0.528E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.783E-04 0.532E-04 -.635E-04
   0.102E+03 0.293E+01 0.106E+03   -.121E+03 0.429E+01 -.133E+03   0.196E+02 -.722E+01 0.268E+02   -.224E-03 0.220E-03 -.668E-04
   0.105E+03 0.721E+01 0.901E+02   -.122E+03 0.248E+01 -.116E+03   0.170E+02 -.968E+01 0.264E+02   -.508E-04 -.694E-04 0.260E-03
   -.910E+02 0.148E+01 -.961E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.309E-03 0.301E-03 -.239E-04
   -.108E+03 -.708E+01 -.111E+03   0.126E+03 -.159E+01 0.139E+03   -.176E+02 0.867E+01 -.282E+02   -.964E-04 0.997E-04 0.525E-05
   -.874E+02 -.139E+01 -.101E+03   0.104E+03 -.917E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.752E-04 -.792E-04 -.103E-03
   -.510E+02 0.789E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.675E+00 0.200E+02 0.267E+02   0.193E-03 0.107E-03 0.133E-03
   -.650E+02 0.859E+02 0.103E+03   0.684E+02 -.107E+03 -.129E+03   -.338E+01 0.210E+02 0.267E+02   0.393E-03 0.423E-04 0.321E-03
   -.674E+02 0.898E+02 0.816E+02   0.674E+02 -.111E+03 -.106E+03   -.265E-01 0.207E+02 0.248E+02   0.591E-04 -.113E-03 0.306E-03
   0.459E+02 -.772E+02 -.891E+02   -.443E+02 0.968E+02 0.115E+03   -.160E+01 -.196E+02 -.260E+02   0.197E-04 0.145E-03 0.715E-04
   0.704E+02 -.911E+02 -.110E+03   -.733E+02 0.112E+03 0.137E+03   0.292E+01 -.208E+02 -.272E+02   -.144E-03 -.243E-03 0.364E-04
   0.452E+02 -.761E+02 -.100E+03   -.444E+02 0.959E+02 0.128E+03   -.815E+00 -.198E+02 -.273E+02   0.120E-03 0.151E-03 -.123E-03
   -.424E+02 -.834E+02 0.998E+02   0.593E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.133E-04 0.246E-03 -.762E-04
   -.440E+02 -.900E+02 0.102E+03   0.615E+02 0.102E+03 -.129E+03   -.175E+02 -.117E+02 0.269E+02   0.241E-03 -.390E-03 -.346E-03
   -.507E+02 -.923E+02 0.972E+02   0.682E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   -.213E-03 0.302E-03 0.169E-03
   0.430E+02 0.753E+02 -.102E+03   -.604E+02 -.836E+02 0.129E+03   0.173E+02 0.827E+01 -.268E+02   0.177E-03 0.361E-03 -.142E-03
   0.567E+02 0.858E+02 -.118E+03   -.727E+02 -.986E+02 0.143E+03   0.160E+02 0.128E+02 -.249E+02   0.274E-03 -.214E-03 -.168E-03
   0.420E+02 0.774E+02 -.102E+03   -.593E+02 -.871E+02 0.129E+03   0.173E+02 0.962E+01 -.274E+02   -.234E-04 0.637E-04 -.232E-03
   -.928E+02 -.365E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.934E+01 0.272E+02   0.121E-03 0.364E-03 0.153E-03
   -.889E+02 0.640E+01 0.968E+02   0.106E+03 -.164E+02 -.125E+03   -.175E+02 0.999E+01 0.281E+02   -.103E-02 -.646E-03 0.804E-04
   -.917E+02 -.165E+01 0.101E+03   0.109E+03 -.797E+01 -.128E+03   -.175E+02 0.961E+01 0.263E+02   -.804E-05 0.315E-04 -.265E-03
   0.874E+02 -.114E+01 -.101E+03   -.104E+03 0.118E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.718E-04 0.178E-03 0.259E-03
   0.851E+02 -.389E+01 -.927E+02   -.100E+03 0.155E+02 0.120E+03   0.150E+02 -.116E+02 -.273E+02   -.931E-04 0.333E-04 0.201E-03
   0.878E+02 0.577E+00 -.991E+02   -.105E+03 0.100E+02 0.127E+03   0.173E+02 -.106E+02 -.279E+02   -.121E-03 0.134E-03 0.188E-04
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.523E+00 -.200E+02 0.273E+02   0.215E-03 0.104E-03 -.215E-03
   0.517E+02 -.733E+02 0.928E+02   -.517E+02 0.926E+02 -.121E+03   -.116E-01 -.193E+02 0.284E+02   0.738E-03 -.331E-03 0.835E-04
   0.469E+02 -.767E+02 0.105E+03   -.470E+02 0.962E+02 -.131E+03   0.159E+00 -.195E+02 0.267E+02   0.107E-03 -.744E-04 -.363E-03
   -.438E+02 0.750E+02 -.101E+03   0.425E+02 -.943E+02 0.128E+03   0.128E+01 0.193E+02 -.271E+02   0.182E-04 0.155E-03 0.180E-03
   -.508E+02 0.761E+02 -.842E+02   0.487E+02 -.950E+02 0.110E+03   0.213E+01 0.189E+02 -.262E+02   0.192E-03 -.198E-03 0.343E-03
   -.454E+02 0.700E+02 -.993E+02   0.447E+02 -.893E+02 0.128E+03   0.674E+00 0.193E+02 -.284E+02   -.241E-03 0.456E-04 0.399E-04
   0.399E+02 0.825E+02 0.102E+03   -.567E+02 -.934E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.684E-04 0.934E-04 0.849E-04
   0.511E+02 0.573E+02 0.913E+02   -.685E+02 -.618E+02 -.120E+03   0.174E+02 0.452E+01 0.288E+02   0.169E-03 0.221E-03 -.143E-03
   0.427E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.168E+02 0.960E+01 0.267E+02   -.233E-04 0.224E-03 -.393E-03
   -.429E+02 -.753E+02 -.101E+03   0.604E+02 0.839E+02 0.129E+03   -.175E+02 -.863E+01 -.271E+02   0.152E-03 0.181E-03 0.265E-03
   -.467E+02 -.611E+02 -.107E+03   0.633E+02 0.686E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.623E-04 0.414E-03 0.292E-03
   -.405E+02 -.733E+02 -.984E+02   0.580E+02 0.811E+02 0.127E+03   -.176E+02 -.781E+01 -.283E+02   -.120E-04 -.133E-03 -.193E-03
   -.655E+02 -.238E+02 0.639E+00   0.912E+02 0.429E+02 -.555E+00   -.258E+02 -.191E+02 -.838E-01   0.168E-03 0.149E-03 0.628E-04
   -.672E+02 -.232E+02 0.260E+01   0.928E+02 0.434E+02 -.218E+01   -.256E+02 -.203E+02 -.416E+00   0.303E-03 0.220E-03 0.337E-03
   -.742E+02 -.195E+02 0.991E+01   0.100E+03 0.376E+02 -.105E+02   -.262E+02 -.182E+02 0.548E+00   -.421E-04 -.124E-03 -.242E-04
   0.667E+02 0.234E+02 0.256E+01   -.927E+02 -.420E+02 -.262E+01   0.260E+02 0.187E+02 0.598E-01   0.225E-03 0.523E-04 -.120E-03
   0.781E+02 0.173E+02 -.258E+01   -.102E+03 -.386E+02 0.224E+01   0.240E+02 0.214E+02 0.341E+00   -.107E-03 -.149E-03 0.269E-03
   0.615E+02 0.239E+02 -.554E+00   -.872E+02 -.430E+02 0.932E+00   0.257E+02 0.192E+02 -.378E+00   -.322E-04 0.328E-04 -.302E-03
   0.521E+02 -.410E+02 -.124E+01   -.816E+02 0.537E+02 0.138E+01   0.295E+02 -.127E+02 -.137E+00   0.319E-04 0.191E-03 0.804E-04
   0.534E+02 -.389E+02 0.248E+01   -.832E+02 0.516E+02 -.278E+01   0.298E+02 -.126E+02 0.305E+00   0.694E-04 0.675E-04 -.757E-04
   0.516E+02 -.415E+02 -.711E-01   -.806E+02 0.551E+02 0.937E+00   0.291E+02 -.137E+02 -.865E+00   0.154E-03 0.110E-03 0.222E-04
   -.512E+02 0.447E+02 0.133E+01   0.803E+02 -.576E+02 -.187E+01   -.291E+02 0.128E+02 0.543E+00   0.772E-04 0.191E-03 0.366E-04
   -.559E+02 0.227E+02 -.795E+01   0.863E+02 -.344E+02 0.789E+01   -.303E+02 0.117E+02 0.582E-01   0.219E-03 0.121E-03 0.222E-03
   -.517E+02 0.438E+02 0.148E+01   0.812E+02 -.564E+02 -.138E+01   -.295E+02 0.127E+02 -.975E-01   0.938E-04 0.742E-04 -.383E-03
   0.108E+02 0.666E+02 0.832E-01   -.697E+01 -.985E+02 0.168E-01   -.378E+01 0.319E+02 -.100E+00   0.139E-03 0.242E-03 0.961E-05
   -.563E+01 0.661E+02 -.522E+01   0.110E+02 -.984E+02 0.618E+01   -.537E+01 0.323E+02 -.956E+00   0.772E-04 -.161E-03 0.595E-04
   0.178E+02 0.700E+02 -.417E+01   -.146E+02 -.102E+03 0.518E+01   -.318E+01 0.317E+02 -.102E+01   -.108E-03 0.173E-03 0.122E-04
   -.932E+01 -.682E+02 -.169E+01   0.568E+01 0.100E+03 0.178E+01   0.364E+01 -.319E+02 -.905E-01   0.225E-03 0.325E-03 0.959E-04
   0.128E+02 -.573E+02 -.327E+01   -.196E+02 0.887E+02 0.289E+01   0.682E+01 -.313E+02 0.374E+00   -.160E-03 -.118E-03 0.278E-03
   -.952E+01 -.669E+02 0.334E+01   0.565E+01 0.988E+02 -.337E+01   0.386E+01 -.319E+02 0.345E-01   0.329E-04 0.184E-03 -.280E-03
   -.857E+02 0.131E+02 0.218E+01   0.114E+03 0.172E+01 -.284E+01   -.285E+02 -.148E+02 0.668E+00   0.253E-03 0.143E-03 0.149E-03
   -.786E+02 0.704E+01 0.191E+02   0.106E+03 0.864E+01 -.223E+02   -.276E+02 -.157E+02 0.321E+01   -.254E-03 0.261E-03 0.499E-04
   -.874E+02 0.126E+02 -.371E+01   0.116E+03 0.221E+01 0.380E+01   -.289E+02 -.148E+02 -.872E-01   -.872E-05 -.150E-03 -.300E-03
   0.840E+02 -.136E+02 0.274E+01   -.113E+03 -.125E+01 -.346E+01   0.285E+02 0.149E+02 0.719E+00   0.272E-03 0.382E-03 0.484E-04
   0.702E+02 0.695E+01 0.536E+00   -.969E+02 -.235E+02 -.770E+00   0.267E+02 0.166E+02 0.239E+00   -.481E-03 -.376E-04 0.130E-02
   0.854E+02 -.127E+02 0.685E+01   -.114E+03 -.214E+01 -.765E+01   0.283E+02 0.149E+02 0.801E+00   0.133E-03 -.359E-04 -.311E-03
   0.320E+02 -.810E+02 0.433E+01   -.590E+02 0.983E+02 -.525E+01   0.270E+02 -.172E+02 0.917E+00   0.187E-03 0.662E-04 0.110E-03
   0.415E+02 -.739E+02 0.892E+01   -.692E+02 0.904E+02 -.114E+02   0.277E+02 -.165E+02 0.246E+01   0.202E-03 -.271E-03 0.147E-03
   0.322E+02 -.847E+02 0.526E+01   -.595E+02 0.102E+03 -.613E+01   0.273E+02 -.177E+02 0.863E+00   0.157E-03 0.938E-04 -.364E-03
   -.351E+02 0.833E+02 0.204E+01   0.623E+02 -.101E+03 -.254E+01   -.272E+02 0.176E+02 0.506E+00   0.198E-03 -.109E-03 -.713E-04
   -.565E+02 0.574E+02 -.193E+02   0.848E+02 -.713E+02 0.212E+02   -.282E+02 0.139E+02 -.184E+01   0.962E-04 -.148E-03 0.114E-02
   -.316E+02 0.806E+02 0.255E+01   0.586E+02 -.979E+02 -.267E+01   -.270E+02 0.173E+02 0.124E+00   0.513E-04 0.148E-03 -.270E-03
   0.557E+02 0.674E+02 0.231E+01   -.571E+02 -.995E+02 -.313E+01   0.142E+01 0.321E+02 0.825E+00   -.311E-04 0.192E-03 0.155E-03
   0.574E+02 0.684E+02 0.101E+02   -.593E+02 -.100E+03 -.114E+02   0.193E+01 0.320E+02 0.127E+01   0.446E-04 0.910E-04 0.130E-03
   0.629E+02 0.685E+02 0.992E+01   -.651E+02 -.101E+03 -.114E+02   0.220E+01 0.321E+02 0.151E+01   -.215E-03 0.247E-03 -.496E-03
   -.547E+02 -.671E+02 0.468E+01   0.562E+02 0.991E+02 -.587E+01   -.147E+01 -.320E+02 0.119E+01   0.132E-03 0.235E-03 -.186E-03
   -.451E+02 -.626E+02 -.316E+02   0.459E+02 0.941E+02 0.381E+02   -.782E+00 -.315E+02 -.646E+01   -.124E-03 -.330E-03 0.823E-03
   -.532E+02 -.673E+02 0.102E+01   0.546E+02 0.993E+02 -.918E+00   -.136E+01 -.320E+02 -.106E+00   -.920E-04 0.710E-04 -.301E-03
   -.143E+00 0.182E+00 0.302E+02   0.110E+00 -.591E-01 -.631E+02   0.342E-01 -.122E+00 0.329E+02   0.145E-04 0.941E-04 0.636E-03
   -.208E+02 -.442E+02 0.320E+02   0.322E+02 0.703E+02 -.474E+02   -.114E+02 -.261E+02 0.153E+02   -.598E-03 -.119E-02 0.105E-02
   -.115E+00 0.169E+01 0.493E+02   -.365E+00 -.219E+01 -.817E+02   0.479E+00 0.498E+00 0.324E+02   -.805E-04 -.437E-04 0.683E-03
   0.363E-01 -.237E+01 0.226E+02   0.330E+00 0.342E+01 -.555E+02   -.365E+00 -.104E+01 0.330E+02   0.649E-04 0.178E-03 -.106E-02
   0.305E+02 0.683E+02 -.517E+02   -.423E+02 -.969E+02 0.664E+02   0.118E+02 0.287E+02 -.147E+02   -.121E-02 -.198E-02 -.195E-02
   0.922E-02 0.279E+00 0.300E+02   -.270E+00 -.554E+00 -.628E+02   0.261E+00 0.275E+00 0.328E+02   -.186E-04 -.389E-05 -.181E-03
   0.106E+03 0.452E+02 0.257E+01   -.104E+03 -.460E+02 -.259E+01   -.194E+01 0.818E+00 0.164E-01   -.156E-03 0.808E-04 0.897E-04
   0.114E+03 0.617E+02 0.138E+02   -.111E+03 -.610E+02 -.140E+02   -.271E+01 -.698E+00 0.232E+00   0.218E-03 0.198E-03 0.363E-03
   0.115E+03 0.346E+02 0.426E+02   -.113E+03 -.359E+02 -.410E+02   -.191E+01 0.132E+01 -.159E+01   -.306E-04 0.274E-03 0.431E-05
   -.105E+03 -.444E+02 -.301E+01   0.104E+03 0.453E+02 0.265E+01   0.189E+01 -.841E+00 0.368E+00   -.686E-04 -.801E-04 -.181E-03
   -.124E+03 -.597E+02 -.818E+01   0.120E+03 0.589E+02 0.919E+01   0.308E+01 0.780E+00 -.102E+01   0.846E-04 0.368E-04 0.493E-03
   -.107E+03 -.484E+02 0.108E+02   0.105E+03 0.491E+02 -.104E+02   0.200E+01 -.730E+00 -.443E+00   -.179E-03 0.482E-04 -.601E-03
   -.966E+02 0.704E+02 0.295E+01   0.962E+02 -.683E+02 -.296E+01   0.330E+00 -.211E+01 0.163E-01   -.173E-03 -.544E-04 0.161E-04
   -.100E+03 0.611E+02 0.540E+01   0.995E+02 -.591E+02 -.613E+01   0.101E+01 -.198E+01 0.732E+00   0.911E-04 0.128E-03 0.243E-03
   -.102E+03 0.712E+02 0.266E+02   0.102E+03 -.692E+02 -.256E+02   0.137E-01 -.201E+01 -.955E+00   -.191E-03 -.213E-03 -.119E-03
   0.932E+02 -.756E+02 -.325E+01   -.929E+02 0.735E+02 0.282E+01   -.262E+00 0.215E+01 0.425E+00   -.140E-03 0.228E-03 -.130E-03
   0.110E+03 -.474E+02 -.174E+02   -.107E+03 0.453E+02 0.175E+02   -.221E+01 0.205E+01 -.121E+00   0.505E-03 -.169E-03 0.493E-03
   0.928E+02 -.688E+02 0.114E+02   -.925E+02 0.668E+02 -.110E+02   -.347E+00 0.207E+01 -.422E+00   -.162E-04 -.207E-03 -.669E-03
   -.103E+02 -.118E+03 0.375E+01   0.865E+01 0.116E+03 -.375E+01   0.160E+01 0.132E+01 0.233E-02   0.510E-04 -.567E-04 0.418E-04
   0.195E+02 -.115E+03 -.193E+01   -.198E+02 0.113E+03 0.113E+01   0.353E+00 0.215E+01 0.803E+00   -.306E-03 0.221E-04 0.287E-03
   -.143E+02 -.124E+03 0.288E+02   0.124E+02 0.122E+03 -.281E+02   0.184E+01 0.120E+01 -.747E+00   0.178E-03 -.163E-03 -.862E-04
   0.106E+02 0.118E+03 -.658E+01   -.896E+01 -.116E+03 0.610E+01   -.167E+01 -.137E+01 0.477E+00   -.193E-03 -.427E-04 -.185E-03
   -.543E+02 0.105E+03 -.104E+02   0.533E+02 -.102E+03 0.109E+02   0.950E+00 -.259E+01 -.488E+00   -.341E-03 0.143E-03 0.380E-03
   0.118E+02 0.115E+03 0.117E+02   -.102E+02 -.114E+03 -.112E+02   -.160E+01 -.138E+01 -.483E+00   0.553E-04 0.676E-04 -.721E-03
   -.754E+01 0.350E+01 -.555E+02   0.764E+01 -.352E+01 0.552E+02   -.105E+00 0.194E-01 0.301E+00   0.135E-03 -.260E-03 -.281E-03
   0.173E+01 0.201E+02 -.460E+02   -.146E+01 -.201E+02 0.465E+02   -.270E+00 -.695E-02 -.428E+00   -.890E-04 0.972E-04 0.540E-03
   0.123E+00 0.314E+01 -.491E+02   -.754E-01 -.307E+01 0.494E+02   -.468E-01 -.651E-01 -.288E+00   0.272E-04 -.554E-04 -.302E-03
   0.114E+02 0.680E+01 0.444E+02   -.113E+02 -.657E+01 -.450E+02   -.146E+00 -.233E+00 0.595E+00   -.119E-03 -.164E-03 -.167E-03
   0.926E+01 -.137E+02 0.522E+02   -.953E+01 0.136E+02 -.515E+02   0.264E+00 0.730E-01 -.717E+00   0.304E-05 0.356E-04 0.149E-03
   0.108E+01 -.517E+00 0.546E+02   -.104E+01 0.495E+00 -.546E+02   -.444E-01 0.233E-01 0.211E-01   0.961E-04 -.104E-03 -.173E-03
   0.356E+01 -.302E+00 -.622E+02   -.347E+01 0.272E+00 0.619E+02   -.876E-01 0.320E-01 0.324E+00   0.108E-03 -.192E-03 0.212E-03
   0.705E+01 -.189E+02 -.557E+02   -.752E+01 0.187E+02 0.555E+02   0.461E+00 0.197E+00 0.262E+00   -.955E-04 -.728E-04 0.672E-03
   0.207E+01 0.424E+01 -.308E+02   -.196E+01 -.411E+01 0.319E+02   -.108E+00 -.130E+00 -.107E+01   0.923E-04 0.326E-04 -.774E-03
   -.602E+01 0.214E+01 0.437E+02   0.595E+01 -.213E+01 -.443E+02   0.689E-01 -.417E-02 0.562E+00   0.444E-04 -.256E-03 -.975E-04
   -.134E+02 -.898E+01 0.252E+02   0.132E+02 0.841E+01 -.264E+02   0.228E+00 0.571E+00 0.114E+01   -.161E-04 -.954E-04 0.905E-03
   0.331E+01 0.343E+01 0.731E+02   -.318E+01 -.336E+01 -.724E+02   -.123E+00 -.705E-01 -.674E+00   0.754E-04 -.602E-05 -.896E-03
   0.103E+02 0.412E+02 0.101E+01   -.113E+02 -.404E+02 -.904E+00   0.996E+00 -.739E+00 -.103E+00   0.156E-03 0.846E-05 0.745E-04
   0.693E+01 0.352E+02 0.668E+01   -.812E+01 -.348E+02 -.655E+01   0.119E+01 -.410E+00 -.132E+00   -.111E-03 0.543E-03 0.103E-03
   0.112E+02 0.426E+02 -.167E+01   -.122E+02 -.416E+02 0.216E+01   0.103E+01 -.950E+00 -.487E+00   0.772E-04 -.354E-03 -.146E-03
   -.845E+01 -.417E+02 0.190E+01   0.950E+01 0.409E+02 -.198E+01   -.105E+01 0.832E+00 0.798E-01   0.181E-03 0.398E-03 0.158E-04
   -.141E+02 -.320E+02 -.245E+01   0.158E+02 0.309E+02 0.241E+01   -.174E+01 0.105E+01 0.456E-01   -.337E-03 -.146E-04 0.543E-03
   -.859E+01 -.417E+02 0.330E+01   0.966E+01 0.409E+02 -.300E+01   -.107E+01 0.770E+00 -.298E+00   0.543E-04 -.224E-03 -.279E-03
   -.412E+02 -.131E+02 0.167E+01   0.411E+02 0.118E+02 -.157E+01   0.151E+00 0.130E+01 -.988E-01   0.151E-03 0.125E-03 0.115E-03
   -.438E+02 -.640E+01 0.626E+01   0.438E+02 0.549E+01 -.642E+01   0.198E-01 0.912E+00 0.162E+00   -.402E-04 -.294E-03 0.201E-03
   -.461E+02 -.176E+02 0.507E+00   0.455E+02 0.161E+02 0.137E+00   0.554E+00 0.147E+01 -.639E+00   0.161E-03 0.216E-03 -.138E-03
   0.425E+02 0.142E+02 0.392E+01   -.421E+02 -.130E+02 -.410E+01   -.343E+00 -.127E+01 0.177E+00   0.800E-04 -.957E-04 -.159E-03
   0.464E+02 0.535E+00 -.719E+01   -.464E+02 0.147E+01 0.695E+01   0.154E-01 -.200E+01 0.231E+00   0.978E-04 -.211E-03 0.580E-03
   0.402E+02 0.121E+02 0.295E+01   -.401E+02 -.108E+02 -.266E+01   -.134E+00 -.128E+01 -.282E+00   0.239E-03 0.181E-03 -.303E-03
   0.316E+02 -.284E+02 0.358E+00   -.305E+02 0.290E+02 -.255E+00   -.113E+01 -.507E+00 -.102E+00   -.403E-04 0.201E-03 0.788E-04
   0.250E+02 -.235E+02 -.369E+00   -.244E+02 0.242E+02 -.496E+00   -.518E+00 -.707E+00 0.862E+00   0.248E-03 -.221E-03 0.104E-03
   0.326E+02 -.278E+02 0.398E+01   -.314E+02 0.282E+02 -.336E+01   -.112E+01 -.401E+00 -.611E+00   -.372E-03 0.223E-03 -.183E-03
   -.309E+02 0.279E+02 -.239E-01   0.297E+02 -.285E+02 -.129E+00   0.123E+01 0.554E+00 0.152E+00   0.132E-03 0.118E-03 -.196E-04
   -.169E+02 0.179E+02 -.166E+02   0.166E+02 -.182E+02 0.149E+02   0.271E+00 0.212E+00 0.172E+01   0.205E-03 0.131E-04 0.155E-03
   -.306E+02 0.295E+02 0.305E+01   0.294E+02 -.301E+02 -.266E+01   0.116E+01 0.526E+00 -.394E+00   -.194E-03 0.225E-03 -.332E-03
   0.834E+00 0.103E+01 -.779E+02   -.921E+00 -.126E+01 0.857E+02   0.876E-01 0.232E+00 -.783E+01   -.581E-05 0.123E-04 -.285E-04
   -.123E+02 -.211E+02 -.339E+02   0.144E+02 0.261E+02 0.372E+02   -.210E+01 -.509E+01 -.336E+01   -.203E-04 -.155E-04 -.778E-05
   -.330E+00 -.374E+00 -.755E+02   0.381E+00 0.434E+00 0.834E+02   -.509E-01 -.596E-01 -.785E+01   -.448E-05 -.373E-05 -.583E-04
   -.172E-01 0.341E+00 -.750E+02   0.189E-01 -.369E+00 0.828E+02   -.992E-03 0.292E-01 -.786E+01   -.506E-05 0.509E-05 0.438E-04
   -.161E+01 -.658E+01 0.512E+02   0.178E+01 0.720E+01 -.579E+02   -.174E+00 -.630E+00 0.663E+01   -.722E-04 -.123E-03 0.154E-03
   -.777E+00 -.415E+00 -.713E+02   0.866E+00 0.495E+00 0.792E+02   -.893E-01 -.791E-01 -.787E+01   -.821E-05 -.688E-05 -.338E-04
   0.199E+02 0.417E+02 -.321E+02   -.226E+02 -.480E+02 0.355E+02   0.271E+01 0.629E+01 -.343E+01   -.124E-04 -.791E-05 0.121E-03
 -----------------------------------------------------------------------------------------------
   -.201E+00 -.137E+01 -.979E+02   0.242E-12 -.995E-13 -.497E-13   0.200E+00 0.137E+01 0.979E+02   0.168E-02 0.116E-02 0.171E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84592      0.68253      0.43322         0.000671      0.000791      0.000466
      2.71776      0.59495      7.40926        -0.001585      0.000754      0.000080
      2.89385      0.69373     14.24663        -0.001550     -0.000717      0.000475
      1.87384      7.54438      6.39537         0.001485      0.001736      0.000038
      1.99894      7.58422     13.28985         0.001633      0.000651     -0.000131
      1.86958      7.54938     20.22138        -0.000025     -0.000064      0.000822
      7.55013      2.10954      0.43832         0.001199      0.000424      0.000602
      7.62725      2.08261      7.38549         0.002950     -0.001763      0.000344
      7.49016      2.11002     14.26902         0.001218     -0.001772      0.000350
     -2.65582      6.12080      6.36936         0.000352      0.000265     -0.000897
     -2.85198      6.21935     13.26062        -0.002394      0.001167      0.000047
     -2.70312      6.13193     20.21449         0.000468      0.001293      0.000466
      3.94410      5.47281      0.44130         0.000185      0.001171      0.000470
      3.97452      5.55228      7.38239         0.001621     -0.002269     -0.000968
      3.95453      5.47508     14.28749        -0.000720      0.002404      0.000359
      0.82653      2.87872      6.41865         0.000787      0.002086      0.000317
      0.77741      2.42708     13.07089        -0.000277     -0.006403     -0.003204
      0.82412      2.83805     20.20037        -0.000020     -0.000195     -0.000045
      1.94227      7.59704      3.89624         0.000457      0.001867      0.000406
      1.97451      7.55446     10.79661        -0.008118     -0.003938     -0.000624
      1.94688      7.58742     17.72304         0.001177     -0.000068     -0.000557
      2.90636      0.72482      2.93507         0.000991      0.000809     -0.000101
      2.96378      0.74889      9.88846        -0.001653      0.000210      0.001589
      2.87808      0.72551     16.75187         0.001766     -0.000081     -0.001763
     -2.74249      6.14588      3.87343         0.001998      0.000223     -0.000005
     -2.73419      6.12824     10.77689         0.004938     -0.003923      0.000466
     -2.75051      6.13886     17.71205         0.000419      0.000865     -0.000946
      7.46754      2.15106      2.93860         0.000323      0.001202      0.000764
      7.36826      2.22574      9.86083         0.000828     -0.001622      0.002301
      7.47758      2.18252     16.76650        -0.001774      0.003030     -0.002137
      0.82797      2.76860      3.91261         0.000879      0.000786      0.000627
      0.86203      3.00693     10.65686         0.001860      0.001696     -0.000135
      0.82673      2.82880     17.69481        -0.000662      0.000593     -0.001307
      3.95465      5.38475      2.94232         0.000568      0.000706     -0.000067
      3.94389      5.44765      9.88373         0.001449      0.002039      0.001239
      3.94170      5.32028     16.78309        -0.001101     -0.001751     -0.001338
     -0.83967      4.02102      1.68578         0.001111      0.001236      0.000234
     -0.89386      4.07750      8.60441        -0.003832     -0.002371      0.001324
     -0.82067      4.00259     15.45135         0.002754      0.000770      0.000292
      5.62216      4.25939      5.13463        -0.000294     -0.000294     -0.000533
      5.69103      4.17954     12.04598        -0.000766     -0.000843     -0.000834
      5.62562      4.24292     18.97186         0.002492      0.002461      0.000459
      1.71026      5.52121      1.69313        -0.000127      0.001504      0.000669
      1.72115      5.56309      8.60309         0.003374     -0.000386     -0.000930
      1.71258      5.55217     15.52280        -0.002994      0.002503      0.001020
      3.06015      2.72500      5.15637         0.001733      0.000778      0.000248
      3.06921      2.69617     11.99247         0.001489     -0.000276     -0.000678
      3.06410      2.74499     18.94859        -0.002337      0.001573     -0.000140
     -0.85673      6.99274      1.68284         0.000913      0.000028      0.000015
     -0.84794      6.98452      8.63697        -0.000290      0.005363     -0.000873
     -0.86891      6.99480     15.51951        -0.000624     -0.003624      0.000873
      5.65229      1.28890      5.15231         0.000843      0.002682      0.001386
      5.65593      1.25482     12.03678        -0.000508      0.000158     -0.000582
      5.63954      1.28114     18.95677         0.000527     -0.002604      0.000607
      5.02926      1.03209      1.64358         0.000382      0.000736      0.000310
      4.98808      1.04200      8.46559         0.000390      0.002878     -0.000540
      5.03854      1.02997     15.50156        -0.001089     -0.001125     -0.001193
     -0.24741      7.25184      5.10399         0.001149      0.001870      0.001201
     -0.16133      7.19264     12.06250        -0.002834      0.000983      0.006055
     -0.24653      7.24041     18.91391        -0.000655     -0.000510     -0.000068
      6.15151      3.83472      1.63372         0.001073      0.000757     -0.000215
      6.12268      3.84103      8.44827        -0.000575     -0.000881      0.000419
      6.15399      3.86813     15.45598         0.000942      0.000459     -0.002167
     -1.36504      4.41327      5.08899         0.000297      0.000942      0.000414
     -1.34881      4.52795     12.13247        -0.000359     -0.001757      0.004543
     -1.36862      4.43260     18.94226         0.001218      0.000324      0.000828
      3.15286      3.40071      1.64174         0.000152      0.001188      0.000377
      3.16571      3.44905      8.54628         0.000520      0.000349      0.001187
      3.09824      3.39468     15.40988        -0.001322      0.002025     -0.002318
      1.62473      4.85260      5.10154         0.000881      0.000380     -0.000884
      1.60385      4.75025     12.28638        -0.001355     -0.002053      0.003359
      1.61513      4.86304     18.94581        -0.000387      0.001384      0.000463
      4.77775      8.26823      1.91526         0.000594      0.000766     -0.001388
      4.72120      8.19775      9.13440        -0.003533     -0.007985      0.003500
      4.76566      8.26513     15.86051        -0.000357      0.000063     -0.000013
      4.78069      8.25792      5.36364         0.000950      0.000645      0.004521
      0.06336      0.21085     11.82670        -0.005070     -0.007352     -0.008539
      4.77662      8.26478     19.16370         0.000100      0.000217     -0.001533
      1.19390      2.06728      1.66308         0.000487      0.000756      0.000330
      1.18325      2.04023      8.56385        -0.001206      0.001153     -0.000758
      1.16863      2.02029     15.51419        -0.000206     -0.000707     -0.000564
      3.57702      6.19758      5.10142         0.000421      0.001248     -0.000212
      3.55801      6.13149     12.12458        -0.001857     -0.000328     -0.000126
      3.57402      6.19084     18.96703         0.000509     -0.000079      0.000256
      2.38618      8.27085      1.66348         0.000694      0.001045      0.000466
      7.09611      0.02674      8.54231        -0.001976     -0.000257      0.001073
      7.18672      0.00987     15.54636        -0.000051      0.000110      0.000683
     -2.38598      8.26850      5.09161         0.000835      0.000713     -0.000097
     -2.17832      8.24425     12.05142        -0.003102     -0.000137      0.000373
     -2.37731      8.26991     18.96000         0.000315      0.001097      0.000370
      5.97000      6.19715      1.65794         0.000372      0.000768      0.000243
     -3.43496      6.18236      8.51456         0.004051     -0.001281     -0.000015
      5.94197      6.22459     15.53687        -0.000742      0.000309      0.000277
      8.35761      2.05382      5.09733         0.000883      0.000863      0.000252
      7.98365      2.26387     12.05116         0.000609     -0.001765      0.001304
      8.35381      2.07113     18.96262        -0.000356      0.000271      0.000400
      0.01607      5.51633      6.83690         0.000804      0.000222      0.000727
      0.00785      5.58067     13.85768        -0.000705     -0.000493      0.001298
      0.00314      5.52318     20.69499         0.000633      0.001057      0.000705
      4.75577      2.79208      6.78614        -0.000352      0.002731     -0.000087
      4.74180      2.73404     13.78530        -0.000727     -0.000249     -0.000227
      4.77194      2.75043     20.66573        -0.000028      0.000750     -0.000209
      4.78105      2.75539      3.38198         0.000915      0.001001     -0.000233
      4.75779      2.74643     10.25554         0.000040     -0.000259      0.000216
      4.77475      2.78436     17.25580         0.000304      0.000380      0.000200
     -0.00299      5.51709      3.37105         0.000268      0.001614      0.000584
      0.05032      5.44851     10.30925        -0.000289      0.001930      0.000825
     -0.00310      5.49256     17.24526        -0.000264     -0.000171      0.001302
      3.67667      0.25047      1.67293         0.000280      0.002693      0.000433
      3.65593      0.23593      8.59315        -0.000460     -0.006963     -0.001116
      3.68282      0.25631     15.51735        -0.001763      0.006093      0.003452
      1.10780      8.02819      5.13125         0.001134     -0.000711      0.001017
      1.17506      8.00219     12.04563        -0.002294     -0.001256     -0.001684
      1.10593      8.02246     18.95667        -0.000459      0.005625      0.001637
      7.50290      3.05110      1.67311        -0.000422      0.000518     -0.000117
      7.48006      3.07854      8.56360         0.007446      0.005502      0.000886
      7.49143      3.06724     15.49834        -0.003571     -0.004143      0.005121
     -2.70651      5.21060      5.10981         0.003442      0.002272     -0.000028
     -2.73727      5.25431     12.05410         0.001799     -0.000310     -0.002768
     -2.72062      5.21579     18.96355        -0.003838     -0.002812      0.001247
      3.15557      4.96281      1.67897         0.001627      0.000455      0.000580
      3.16936      5.01240      8.59273        -0.004948     -0.000554     -0.002976
      3.14073      4.95280     15.50919         0.004279     -0.002164      0.002099
      1.61516      3.29044      5.14269        -0.001334      0.002526     -0.000762
      1.61047      3.21815     11.99588        -0.002922     -0.001413     -0.002638
      1.61683      3.30001     18.95081         0.004321     -0.001632      0.000946
      4.76984      8.22894      6.34108         0.000828      0.000122     -0.005698
      0.39826      1.03885     12.32216        -0.003071     -0.006911     -0.008464
     -4.76886      8.27239     20.14245         0.000250      0.000386      0.001552
      4.77802      8.26451      2.89348         0.000638      0.000828      0.002873
      0.10161      0.33313     10.81345        -0.005094     -0.010249     -0.008273
     -4.77488      8.27548     16.83996         0.000108      0.000474      0.003417
      4.37403      7.38575      9.57088        -0.001173     -0.005831     -0.008974
 -----------------------------------------------------------------------------------
    total drift:                                0.000322      0.003613     -0.006078


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70508230 eV

  energy  without entropy=     -941.70508230  energy(sigma->0) =     -941.70508230
 
 d Force = 0.9128722E-04[ 0.805E-04, 0.102E-03]  d Energy = 0.9296724E-04-0.168E-05
 d Force = 0.2804620E-01[ 0.280E-01, 0.281E-01]  d Ewald  = 0.2804646E-01-0.266E-06


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


    POTLOK:  cpu time    0.08: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.56228     -4.49603     -0.30761
     -4.49603    -51.66741      0.03104
     -0.30761      0.03104    -49.87198
  FORCES: max atom, RMS     0.014122    0.003809
  FORCE total and by dimension    0.043932    0.010249
  Stress total and by dimension   86.923243   51.667409
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.931E-04   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.6838
 eigenvalue spectrum of G is  7.0241  7.0241  0.5520  0.1350


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


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

 real space projection operators:
  total allocation   :      61460.05 KBytes
  max/ min on nodes  :       5760.38       4791.63

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time    8.23: real time    8.27


----------------------------------------- Iteration   47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.50: real time    1.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.62

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1346173E-01  (-0.7369399E+00)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8852929 magnetization 

 Broyden mixing:
  rms(total) = 0.49686E-01    rms(broyden)= 0.49287E-01
  rms(prec ) = 0.50716E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.36836119
  -Hartree energ DENC   =    -17320.16759143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93872827
  PAW double counting   =    101777.41577046  -101773.97296267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.60560472
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69162080 eV

  energy without entropy =     -941.69162080  energy(sigma->0) =     -941.69162080


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




----------------------------------------- Iteration   47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1635728E-01  (-0.1814097E-01)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8855006 magnetization 

 Broyden mixing:
  rms(total) = 0.25261E-01    rms(broyden)= 0.25169E-01
  rms(prec ) = 0.26343E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9087
  0.9087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.36836119
  -Hartree energ DENC   =    -17320.03126261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93030182
  PAW double counting   =    101780.09809628  -101776.66410490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.74104796
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70797808 eV

  energy without entropy =     -941.70797808  energy(sigma->0) =     -941.70797808


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




----------------------------------------- Iteration   47(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5095
 total energy-change (2. order) : 0.1131290E-02  (-0.5288030E-03)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8849827 magnetization 

 Broyden mixing:
  rms(total) = 0.16598E-01    rms(broyden)= 0.16587E-01
  rms(prec ) = 0.17361E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6797
  1.0382  2.3211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.36836119
  -Hartree energ DENC   =    -17320.10103484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93575350
  PAW double counting   =    101778.73041177  -101775.29888674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.67312977
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70684679 eV

  energy without entropy =     -941.70684679  energy(sigma->0) =     -941.70684679


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




----------------------------------------- Iteration   47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4293
 total energy-change (2. order) : 0.2349092E-03  (-0.4053929E-03)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8841919 magnetization 

 Broyden mixing:
  rms(total) = 0.58591E-02    rms(broyden)= 0.58530E-02
  rms(prec ) = 0.62160E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3309
  2.2770  0.8579  0.8579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.36836119
  -Hartree energ DENC   =    -17320.18489720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94276283
  PAW double counting   =    101775.54244272  -101772.11032799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.59663152
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70661188 eV

  energy without entropy =     -941.70661188  energy(sigma->0) =     -941.70661188


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.19: real time    1.19
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.63

 eigenvalue-minimisations  :  6521
 total energy-change (2. order) : 0.1113168E-03  (-0.2004320E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8841276 magnetization 

 Broyden mixing:
  rms(total) = 0.31716E-02    rms(broyden)= 0.31712E-02
  rms(prec ) = 0.33554E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4088
  2.2843  1.2239  1.2239  0.9032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.36836119
  -Hartree energ DENC   =    -17320.15556600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94071998
  PAW double counting   =    101775.48602234  -101772.05249194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.62522424
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70650057 eV

  energy without entropy =     -941.70650057  energy(sigma->0) =     -941.70650057


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.98: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.40

 eigenvalue-minimisations  :  5554
 total energy-change (2. order) : 0.3862951E-05  (-0.2704554E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8842197 magnetization 

 Broyden mixing:
  rms(total) = 0.13527E-02    rms(broyden)= 0.13501E-02
  rms(prec ) = 0.14373E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3822
  2.4359  1.0211  1.0211  1.2165  1.2165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.36836119
  -Hartree energ DENC   =    -17320.13171564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93900162
  PAW double counting   =    101775.21995169  -101771.78282901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65094465
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70649670 eV

  energy without entropy =     -941.70649670  energy(sigma->0) =     -941.70649670


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.00: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.42

 eigenvalue-minimisations  :  5761
 total energy-change (2. order) : 0.2442248E-05  (-0.5384338E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8841362 magnetization 

 Broyden mixing:
  rms(total) = 0.77954E-03    rms(broyden)= 0.77920E-03
  rms(prec ) = 0.82054E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4629
  2.5830  2.1565  1.0428  1.0428  1.0287  0.9238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.36836119
  -Hartree energ DENC   =    -17320.14259096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93979539
  PAW double counting   =    101775.20806455  -101771.77048443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64131810
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70649426 eV

  energy without entropy =     -941.70649426  energy(sigma->0) =     -941.70649426


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.95: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.36

 eigenvalue-minimisations  :  5192
 total energy-change (2. order) : 0.6300979E-08  (-0.1518839E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8840951 magnetization 

 Broyden mixing:
  rms(total) = 0.13894E-03    rms(broyden)= 0.13863E-03
  rms(prec ) = 0.14815E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3845
  2.6038  2.0372  1.0633  1.0633  1.0113  1.0113  0.9012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.36836119
  -Hartree energ DENC   =    -17320.14153846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93970707
  PAW double counting   =    101775.20126988  -101771.76155241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64441961
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70649426 eV

  energy without entropy =     -941.70649426  energy(sigma->0) =     -941.70649426


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.56: real time    0.56
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.92: real time    0.92

 eigenvalue-minimisations  :  2750
 total energy-change (2. order) :-0.6855407E-07  (-0.2085367E-06)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8840951 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.36836119
  -Hartree energ DENC   =    -17320.14133490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93970325
  PAW double counting   =    101775.19783238  -101771.75792382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64481051
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70649432 eV

  energy without entropy =     -941.70649432  energy(sigma->0) =     -941.70649432


--------------------------------------------------------------------------------------------------------




 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 -71.2515       2 -71.6423       3 -71.5766       4 -71.3788       5 -71.7988
       6 -71.2402       7 -71.2383       8 -71.6267       9 -71.6115      10 -71.4197
      11 -71.7443      12 -71.2560      13 -71.2531      14 -71.5265      15 -71.5870
      16 -71.3854      17 -72.0666      18 -71.2378      19 -71.3373      20 -71.8020
      21 -71.3046      22 -71.2384      23 -71.6527      24 -71.4473      25 -71.3539
      26 -71.7149      27 -71.3144      28 -71.2272      29 -71.7166      30 -71.4318
      31 -71.3384      32 -71.7415      33 -71.3159      34 -71.2411      35 -71.7355
      36 -71.4496      37 -71.4662      38 -71.8190      39 -71.7860      40 -71.6169
      41 -72.0357      42 -71.5167      43 -71.4724      44 -71.7559      45 -71.7449
      46 -71.6236      47 -71.9590      48 -71.5119      49 -71.4719      50 -71.8232
      51 -71.7731      52 -71.5918      53 -72.1155      54 -71.4993      55 -71.4479
      56 -71.8765      57 -71.7098      58 -71.5664      59 -72.1244      60 -71.4859
      61 -71.4413      62 -71.8333      63 -71.6996      64 -71.5648      65 -72.0413
      66 -71.4967      67 -71.4524      68 -71.7827      69 -71.7343      70 -71.5804
      71 -72.0353      72 -71.4910      73 -70.9221      74 -71.5005      75 -71.0872
      76 -71.0902      77 -73.3838      78 -70.9732      79 -44.3504      80 -44.9548
      81 -44.6970      82 -44.4529      83 -45.2531      84 -44.3781      85 -44.3184
      86 -44.7492      87 -44.5238      88 -44.4655      89 -44.9481      90 -44.3799
      91 -44.3208      92 -44.8349      93 -44.5361      94 -44.4535      95 -45.0720
      96 -44.3678      97 -44.8662      98 -44.8862      99 -44.6457     100 -44.7187
     101 -45.0337     102 -44.5653     103 -44.7147     104 -45.0821     105 -44.8132
     106 -44.6207     107 -45.0548     108 -44.7255     109 -86.2867     110 -86.6780
     111 -86.5527     112 -86.4022     113 -86.8786     114 -86.3189     115 -86.2807
     116 -86.6732     117 -86.5639     118 -86.4217     119 -86.8092     120 -86.3304
     121 -86.2897     122 -86.6442     123 -86.5619     124 -86.4198     125 -86.8915
     126 -86.3263     127 -35.8459     128 -36.7163     129 -35.6917     130 -35.6488
     131 -36.1846     132 -35.7127     133 -36.2089
 
 
 
 E-fermi :   2.2556     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2166      2.00000
      3     -36.1931      2.00000
      4     -36.1671      2.00000
      5     -36.1490      2.00000
      6     -36.0876      2.00000
      7     -36.0671      2.00000
      8     -36.0207      2.00000
      9     -35.9748      2.00000
     10     -35.9587      2.00000
     11     -35.9221      2.00000
     12     -35.8769      2.00000
     13     -35.8523      2.00000
     14     -35.8439      2.00000
     15     -35.8219      2.00000
     16     -35.8155      2.00000
     17     -35.7600      2.00000
     18     -35.7368      2.00000
     19     -35.6847      2.00000
     20     -35.6619      2.00000
     21     -35.6501      2.00000
     22     -35.5896      2.00000
     23     -35.5783      2.00000
     24     -35.5766      2.00000
     25     -35.5046      2.00000
     26     -35.5021      2.00000
     27     -35.4925      2.00000
     28     -35.4728      2.00000
     29     -35.4462      2.00000
     30     -35.4428      2.00000
     31     -18.6261      2.00000
     32     -18.5452      2.00000
     33     -18.5305      2.00000
     34     -18.4081      2.00000
     35     -18.3707      2.00000
     36     -18.2971      2.00000
     37     -18.2748      2.00000
     38     -18.2340      2.00000
     39     -18.2335      2.00000
     40     -18.1526      2.00000
     41     -18.1339      2.00000
     42     -18.0890      2.00000
     43     -18.0760      2.00000
     44     -18.0669      2.00000
     45     -18.0109      2.00000
     46     -18.0046      2.00000
     47     -17.9806      2.00000
     48     -17.8989      2.00000
     49     -17.8956      2.00000
     50     -17.6689      2.00000
     51     -17.5598      2.00000
     52     -17.5156      2.00000
     53     -17.5024      2.00000
     54     -17.4730      2.00000
     55     -17.4295      2.00000
     56     -17.4100      2.00000
     57     -17.3946      2.00000
     58     -17.3586      2.00000
     59     -17.3412      2.00000
     60     -17.3190      2.00000
     61     -17.2981      2.00000
     62     -17.2948      2.00000
     63     -17.2823      2.00000
     64     -17.2638      2.00000
     65     -17.2430      2.00000
     66     -17.2364      2.00000
     67     -17.1965      2.00000
     68     -17.1808      2.00000
     69     -17.1740      2.00000
     70     -17.1634      2.00000
     71     -17.1567      2.00000
     72     -17.1504      2.00000
     73     -17.1414      2.00000
     74     -17.1338      2.00000
     75     -17.1190      2.00000
     76     -17.1041      2.00000
     77     -17.0875      2.00000
     78     -17.0802      2.00000
     79     -17.0615      2.00000
     80     -17.0568      2.00000
     81     -17.0520      2.00000
     82     -17.0291      2.00000
     83     -17.0124      2.00000
     84     -17.0112      2.00000
     85     -17.0074      2.00000
     86     -16.9885      2.00000
     87     -16.9804      2.00000
     88     -16.9777      2.00000
     89     -16.9656      2.00000
     90     -16.9633      2.00000
     91     -16.9559      2.00000
     92     -16.9459      2.00000
     93     -16.9410      2.00000
     94     -16.9298      2.00000
     95     -16.9126      2.00000
     96     -16.9030      2.00000
     97     -16.8853      2.00000
     98     -16.8781      2.00000
     99     -16.8716      2.00000
    100     -16.8590      2.00000
    101     -16.8460      2.00000
    102     -16.8427      2.00000
    103     -16.8315      2.00000
    104     -16.8279      2.00000
    105     -16.8184      2.00000
    106     -16.8108      2.00000
    107     -16.8023      2.00000
    108     -16.7889      2.00000
    109     -16.7811      2.00000
    110     -16.7581      2.00000
    111     -16.7493      2.00000
    112     -16.7389      2.00000
    113     -16.7177      2.00000
    114     -16.7157      2.00000
    115     -16.7136      2.00000
    116     -16.7080      2.00000
    117     -16.6937      2.00000
    118     -16.6914      2.00000
    119     -16.6744      2.00000
    120     -16.6616      2.00000
    121     -16.6469      2.00000
    122     -16.6336      2.00000
    123     -16.6133      2.00000
    124     -16.6081      2.00000
    125     -16.6022      2.00000
    126     -16.5897      2.00000
    127     -16.5798      2.00000
    128     -16.5762      2.00000
    129     -16.5561      2.00000
    130     -16.5542      2.00000
    131     -16.5405      2.00000
    132     -16.5025      2.00000
    133     -16.5004      2.00000
    134     -16.4689      2.00000
    135     -16.4313      2.00000
    136     -16.4309      2.00000
    137     -16.4133      2.00000
    138     -16.3660      2.00000
    139     -16.3571      2.00000
    140     -15.7472      2.00000
    141     -15.6787      2.00000
    142     -15.6669      2.00000
    143     -15.6335      2.00000
    144     -15.5579      2.00000
    145     -15.5017      2.00000
    146     -15.4703      2.00000
    147     -15.4627      2.00000
    148     -15.4407      2.00000
    149     -15.4352      2.00000
    150     -15.4147      2.00000
    151     -15.3840      2.00000
    152     -15.3510      2.00000
    153     -15.3486      2.00000
    154     -15.3459      2.00000
    155     -15.3343      2.00000
    156     -15.3277      2.00000
    157     -15.2935      2.00000
    158     -15.2744      2.00000
    159     -15.2672      2.00000
    160     -15.2381      2.00000
    161     -15.2075      2.00000
    162     -15.1938      2.00000
    163     -15.1906      2.00000
    164     -15.1861      2.00000
    165     -15.1832      2.00000
    166     -15.1624      2.00000
    167     -15.1457      2.00000
    168     -15.1342      2.00000
    169     -15.1280      2.00000
    170     -15.1186      2.00000
    171     -15.1028      2.00000
    172     -15.0999      2.00000
    173     -15.0787      2.00000
    174     -15.0706      2.00000
    175     -15.0702      2.00000
    176     -15.0227      2.00000
    177     -15.0074      2.00000
    178     -15.0053      2.00000
    179     -14.9869      2.00000
    180     -14.9771      2.00000
    181     -14.9726      2.00000
    182     -14.9435      2.00000
    183     -14.9387      2.00000
    184     -14.9331      2.00000
    185     -14.9293      2.00000
    186     -14.9038      2.00000
    187     -14.8796      2.00000
    188     -14.8726      2.00000
    189     -14.8417      2.00000
    190     -14.8391      2.00000
    191     -14.8372      2.00000
    192     -14.7765      2.00000
    193     -14.7721      2.00000
    194     -14.7563      2.00000
    195     -14.6571      2.00000
    196     -14.6420      2.00000
    197     -14.5368      2.00000
    198     -14.4702      2.00000
    199      -6.1794      2.00000
    200      -5.4851      2.00000
    201      -5.2166      2.00000
    202      -5.1759      2.00000
    203      -5.1603      2.00000
    204      -5.1036      2.00000
    205      -5.0180      2.00000
    206      -4.9991      2.00000
    207      -4.9581      2.00000
    208      -4.9093      2.00000
    209      -4.8969      2.00000
    210      -4.8269      2.00000
    211      -4.7780      2.00000
    212      -4.7628      2.00000
    213      -4.6777      2.00000
    214      -4.6711      2.00000
    215      -4.6573      2.00000
    216      -4.6037      2.00000
    217      -4.6026      2.00000
    218      -3.3564      2.00000
    219      -3.3204      2.00000
    220      -3.2788      2.00000
    221      -3.2414      2.00000
    222      -3.1508      2.00000
    223      -3.1003      2.00000
    224      -3.0839      2.00000
    225      -3.0525      2.00000
    226      -3.0511      2.00000
    227      -2.9807      2.00000
    228      -2.9663      2.00000
    229      -2.9556      2.00000
    230      -2.9279      2.00000
    231      -2.9174      2.00000
    232      -2.8971      2.00000
    233      -2.8761      2.00000
    234      -2.8579      2.00000
    235      -2.8525      2.00000
    236      -2.8350      2.00000
    237      -2.8107      2.00000
    238      -2.7972      2.00000
    239      -2.7837      2.00000
    240      -2.7754      2.00000
    241      -2.7658      2.00000
    242      -2.7521      2.00000
    243      -2.7281      2.00000
    244      -2.7116      2.00000
    245      -2.6756      2.00000
    246      -2.6600      2.00000
    247      -2.6443      2.00000
    248      -2.6383      2.00000
    249      -2.6270      2.00000
    250      -2.6178      2.00000
    251      -2.5993      2.00000
    252      -2.5936      2.00000
    253      -2.5507      2.00000
    254      -2.5266      2.00000
    255      -2.5151      2.00000
    256      -2.5128      2.00000
    257      -2.4943      2.00000
    258      -2.4746      2.00000
    259      -2.4626      2.00000
    260      -2.4535      2.00000
    261      -2.3991      2.00000
    262      -2.3839      2.00000
    263      -2.3705      2.00000
    264      -2.3586      2.00000
    265      -2.3525      2.00000
    266      -2.3218      2.00000
    267      -2.3068      2.00000
    268      -2.2941      2.00000
    269      -2.2873      2.00000
    270      -2.2091      2.00000
    271      -2.2041      2.00000
    272      -2.1987      2.00000
    273      -2.1784      2.00000
    274      -2.1747      2.00000
    275      -2.1727      2.00000
    276      -1.9459      2.00000
    277      -1.6395      2.00000
    278      -1.3342      2.00000
    279      -1.2542      2.00000
    280      -1.2395      2.00000
    281      -1.0775      2.00000
    282      -1.0618      2.00000
    283      -1.0093      2.00000
    284      -0.9562      2.00000
    285      -0.9201      2.00000
    286      -0.9150      2.00000
    287      -0.8840      2.00000
    288      -0.8655      2.00000
    289      -0.8505      2.00000
    290      -0.8260      2.00000
    291      -0.7612      2.00000
    292      -0.7504      2.00000
    293      -0.7175      2.00000
    294      -0.7126      2.00000
    295      -0.6754      2.00000
    296      -0.6498      2.00000
    297      -0.6423      2.00000
    298      -0.6262      2.00000
    299      -0.6084      2.00000
    300      -0.5884      2.00000
    301      -0.5740      2.00000
    302      -0.5649      2.00000
    303      -0.5541      2.00000
    304      -0.5364      2.00000
    305      -0.5185      2.00000
    306      -0.4937      2.00000
    307      -0.4550      2.00000
    308      -0.4367      2.00000
    309      -0.4128      2.00000
    310      -0.4057      2.00000
    311      -0.4013      2.00000
    312      -0.3897      2.00000
    313      -0.3857      2.00000
    314      -0.3759      2.00000
    315      -0.3704      2.00000
    316      -0.3495      2.00000
    317      -0.3213      2.00000
    318      -0.3103      2.00000
    319      -0.2947      2.00000
    320      -0.2835      2.00000
    321      -0.2687      2.00000
    322      -0.2592      2.00000
    323      -0.2308      2.00000
    324      -0.2265      2.00000
    325      -0.1933      2.00000
    326      -0.1847      2.00000
    327      -0.1361      2.00000
    328      -0.1305      2.00000
    329      -0.1202      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0962      2.00000
    333      -0.0753      2.00000
    334      -0.0622      2.00000
    335      -0.0351      2.00000
    336      -0.0068      2.00000
    337       0.0005      2.00000
    338       0.0224      2.00000
    339       0.0595      2.00000
    340       0.0709      2.00000
    341       0.0900      2.00000
    342       0.1460      2.00000
    343       0.1556      2.00000
    344       0.1632      2.00000
    345       0.1741      2.00000
    346       0.2079      2.00000
    347       0.2205      2.00000
    348       0.2279      2.00000
    349       0.2613      2.00000
    350       0.2653      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2829      2.00000
    354       0.3083      2.00000
    355       0.3604      2.00000
    356       0.3665      2.00000
    357       0.3731      2.00000
    358       0.3902      2.00000
    359       0.3999      2.00000
    360       0.4309      2.00000
    361       0.4380      2.00000
    362       0.4447      2.00000
    363       0.5062      2.00000
    364       0.5099      2.00000
    365       0.5557      2.00000
    366       0.6333      2.00000
    367       0.6362      2.00000
    368       0.7343      2.00000
    369       0.7666      2.00000
    370       0.7886      2.00000
    371       0.8870      2.00000
    372       0.9090      2.00000
    373       0.9276      2.00000
    374       0.9802      2.00000
    375       0.9983      2.00000
    376       1.0070      2.00000
    377       1.0269      2.00000
    378       1.0337      2.00000
    379       1.0630      2.00000
    380       1.0642      2.00000
    381       1.0905      2.00000
    382       1.1105      2.00000
    383       1.1334      2.00000
    384       1.1546      2.00000
    385       1.1656      2.00000
    386       1.1724      2.00000
    387       1.1882      2.00000
    388       1.1979      2.00000
    389       1.2067      2.00000
    390       1.2291      2.00000
    391       1.2483      2.00000
    392       1.2781      2.00000
    393       1.2815      2.00000
    394       1.3011      2.00000
    395       1.3054      2.00000
    396       1.3087      2.00000
    397       1.3292      2.00000
    398       1.3600      2.00000
    399       1.3967      2.00000
    400       1.4106      2.00000
    401       1.4251      2.00000
    402       1.4375      2.00000
    403       1.4466      2.00000
    404       1.4672      2.00000
    405       1.4696      2.00000
    406       1.4758      2.00000
    407       1.4965      2.00000
    408       1.5106      2.00000
    409       1.5200      2.00000
    410       1.5572      2.00000
    411       1.5643      2.00000
    412       1.5741      2.00000
    413       1.6010      2.00000
    414       1.6104      2.00000
    415       1.6198      2.00000
    416       1.6378      2.00000
    417       1.6577      2.00000
    418       1.6862      2.00000
    419       1.7043      2.00000
    420       1.7221      2.00000
    421       1.7256      2.00000
    422       1.7557      2.00000
    423       1.7615      2.00000
    424       1.8232      2.00000
    425       1.8299      2.00000
    426       1.8428      2.00000
    427       1.8980      2.00000
    428       1.8991      2.00000
    429       1.9255      2.00000
    430       1.9745      2.00000
    431       1.9812      2.00000
    432       1.9944      2.00000
    433       7.0336      0.00000
    434       7.6773      0.00000
    435       7.7384      0.00000
    436       8.1233      0.00000
    437       8.1588      0.00000
    438       8.2552      0.00000
    439       8.3497      0.00000
    440       8.4147      0.00000
    441       8.4317      0.00000
    442       8.4867      0.00000
    443       8.5140      0.00000
    444       8.5559      0.00000
    445       8.5666      0.00000
    446       8.5933      0.00000
    447       8.6100      0.00000
    448       8.6443      0.00000
    449       8.7003      0.00000
    450       8.7089      0.00000
    451       8.7349      0.00000
    452       8.7510      0.00000
    453       8.7719      0.00000
    454       8.8057      0.00000
    455       8.8402      0.00000
    456       8.8561      0.00000
    457       8.8820      0.00000
    458       8.8913      0.00000
    459       8.9225      0.00000
    460       8.9289      0.00000
    461       8.9335      0.00000
    462       8.9394      0.00000
    463       8.9642      0.00000
    464       8.9697      0.00000
    465       8.9882      0.00000
    466       8.9968      0.00000
    467       9.0316      0.00000
    468       9.0479      0.00000
    469       9.0728      0.00000
    470       9.1037      0.00000
    471       9.1326      0.00000
    472       9.1765      0.00000
    473       9.1900      0.00000
    474       9.2112      0.00000
    475       9.2153      0.00000
    476       9.2275      0.00000
    477       9.2317      0.00000
    478       9.2600      0.00000
    479       9.2716      0.00000
    480       9.2910      0.00000
    481       9.2967      0.00000
    482       9.3042      0.00000
    483       9.3133      0.00000
    484       9.3275      0.00000
    485       9.3560      0.00000
    486       9.3801      0.00000
    487       9.3875      0.00000
    488       9.4193      0.00000
    489       9.4296      0.00000
    490       9.4421      0.00000
    491       9.4627      0.00000
    492       9.4665      0.00000
    493       9.4782      0.00000
    494       9.4811      0.00000
    495       9.5052      0.00000
    496       9.5162      0.00000
    497       9.5254      0.00000
    498       9.5532      0.00000
    499       9.5608      0.00000
    500       9.5831      0.00000
    501       9.6131      0.00000
    502       9.6155      0.00000
    503       9.6239      0.00000
    504       9.6371      0.00000
    505       9.6523      0.00000
    506       9.6604      0.00000
    507       9.6753      0.00000
    508       9.6780      0.00000
    509       9.6888      0.00000
    510       9.7169      0.00000
    511       9.7203      0.00000
    512       9.7314      0.00000
    513       9.7605      0.00000
    514       9.7625      0.00000
    515       9.7794      0.00000
    516       9.7961      0.00000
    517       9.8025      0.00000
    518       9.8061      0.00000
    519       9.8290      0.00000
    520       9.8440      0.00000
    521       9.8469      0.00000
    522       9.8660      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2166      2.00000
      3     -36.1931      2.00000
      4     -36.1671      2.00000
      5     -36.1490      2.00000
      6     -36.0876      2.00000
      7     -36.0671      2.00000
      8     -36.0207      2.00000
      9     -35.9748      2.00000
     10     -35.9587      2.00000
     11     -35.9221      2.00000
     12     -35.8769      2.00000
     13     -35.8523      2.00000
     14     -35.8439      2.00000
     15     -35.8219      2.00000
     16     -35.8155      2.00000
     17     -35.7600      2.00000
     18     -35.7368      2.00000
     19     -35.6847      2.00000
     20     -35.6619      2.00000
     21     -35.6501      2.00000
     22     -35.5896      2.00000
     23     -35.5784      2.00000
     24     -35.5766      2.00000
     25     -35.5047      2.00000
     26     -35.5021      2.00000
     27     -35.4925      2.00000
     28     -35.4728      2.00000
     29     -35.4462      2.00000
     30     -35.4428      2.00000
     31     -18.6549      2.00000
     32     -18.5642      2.00000
     33     -18.4946      2.00000
     34     -18.4366      2.00000
     35     -18.3562      2.00000
     36     -18.3234      2.00000
     37     -18.2698      2.00000
     38     -18.2412      2.00000
     39     -18.2000      2.00000
     40     -18.1626      2.00000
     41     -18.1048      2.00000
     42     -18.0819      2.00000
     43     -18.0625      2.00000
     44     -18.0494      2.00000
     45     -18.0291      2.00000
     46     -18.0068      2.00000
     47     -17.9752      2.00000
     48     -17.9196      2.00000
     49     -17.8668      2.00000
     50     -17.6231      2.00000
     51     -17.5946      2.00000
     52     -17.5035      2.00000
     53     -17.4834      2.00000
     54     -17.4646      2.00000
     55     -17.4475      2.00000
     56     -17.4277      2.00000
     57     -17.3847      2.00000
     58     -17.3618      2.00000
     59     -17.3302      2.00000
     60     -17.3192      2.00000
     61     -17.3113      2.00000
     62     -17.2786      2.00000
     63     -17.2704      2.00000
     64     -17.2554      2.00000
     65     -17.2363      2.00000
     66     -17.2257      2.00000
     67     -17.2125      2.00000
     68     -17.2052      2.00000
     69     -17.1791      2.00000
     70     -17.1640      2.00000
     71     -17.1588      2.00000
     72     -17.1520      2.00000
     73     -17.1432      2.00000
     74     -17.1342      2.00000
     75     -17.1207      2.00000
     76     -17.1164      2.00000
     77     -17.1077      2.00000
     78     -17.0797      2.00000
     79     -17.0678      2.00000
     80     -17.0599      2.00000
     81     -17.0551      2.00000
     82     -17.0339      2.00000
     83     -17.0301      2.00000
     84     -17.0164      2.00000
     85     -17.0041      2.00000
     86     -16.9903      2.00000
     87     -16.9840      2.00000
     88     -16.9802      2.00000
     89     -16.9715      2.00000
     90     -16.9627      2.00000
     91     -16.9522      2.00000
     92     -16.9431      2.00000
     93     -16.9372      2.00000
     94     -16.9294      2.00000
     95     -16.9194      2.00000
     96     -16.9022      2.00000
     97     -16.8907      2.00000
     98     -16.8819      2.00000
     99     -16.8601      2.00000
    100     -16.8478      2.00000
    101     -16.8442      2.00000
    102     -16.8392      2.00000
    103     -16.8376      2.00000
    104     -16.8247      2.00000
    105     -16.8212      2.00000
    106     -16.8108      2.00000
    107     -16.8014      2.00000
    108     -16.7752      2.00000
    109     -16.7696      2.00000
    110     -16.7663      2.00000
    111     -16.7517      2.00000
    112     -16.7423      2.00000
    113     -16.7341      2.00000
    114     -16.7259      2.00000
    115     -16.7187      2.00000
    116     -16.7152      2.00000
    117     -16.7058      2.00000
    118     -16.6834      2.00000
    119     -16.6668      2.00000
    120     -16.6564      2.00000
    121     -16.6318      2.00000
    122     -16.6289      2.00000
    123     -16.6110      2.00000
    124     -16.6068      2.00000
    125     -16.6019      2.00000
    126     -16.5883      2.00000
    127     -16.5855      2.00000
    128     -16.5738      2.00000
    129     -16.5600      2.00000
    130     -16.5513      2.00000
    131     -16.5390      2.00000
    132     -16.5150      2.00000
    133     -16.4877      2.00000
    134     -16.4749      2.00000
    135     -16.4451      2.00000
    136     -16.4164      2.00000
    137     -16.3976      2.00000
    138     -16.3786      2.00000
    139     -16.3607      2.00000
    140     -15.7452      2.00000
    141     -15.6858      2.00000
    142     -15.6695      2.00000
    143     -15.5970      2.00000
    144     -15.5514      2.00000
    145     -15.5128      2.00000
    146     -15.4951      2.00000
    147     -15.4748      2.00000
    148     -15.4340      2.00000
    149     -15.4173      2.00000
    150     -15.4099      2.00000
    151     -15.3922      2.00000
    152     -15.3787      2.00000
    153     -15.3565      2.00000
    154     -15.3385      2.00000
    155     -15.3252      2.00000
    156     -15.3132      2.00000
    157     -15.2871      2.00000
    158     -15.2749      2.00000
    159     -15.2603      2.00000
    160     -15.2374      2.00000
    161     -15.2210      2.00000
    162     -15.2165      2.00000
    163     -15.2010      2.00000
    164     -15.1889      2.00000
    165     -15.1800      2.00000
    166     -15.1568      2.00000
    167     -15.1523      2.00000
    168     -15.1451      2.00000
    169     -15.1288      2.00000
    170     -15.1209      2.00000
    171     -15.0978      2.00000
    172     -15.0817      2.00000
    173     -15.0710      2.00000
    174     -15.0646      2.00000
    175     -15.0602      2.00000
    176     -15.0520      2.00000
    177     -15.0269      2.00000
    178     -15.0139      2.00000
    179     -15.0076      2.00000
    180     -14.9807      2.00000
    181     -14.9658      2.00000
    182     -14.9570      2.00000
    183     -14.9411      2.00000
    184     -14.9279      2.00000
    185     -14.9008      2.00000
    186     -14.8983      2.00000
    187     -14.8773      2.00000
    188     -14.8658      2.00000
    189     -14.8428      2.00000
    190     -14.8385      2.00000
    191     -14.8049      2.00000
    192     -14.7856      2.00000
    193     -14.7691      2.00000
    194     -14.7477      2.00000
    195     -14.6425      2.00000
    196     -14.6320      2.00000
    197     -14.5258      2.00000
    198     -14.4745      2.00000
    199      -6.1902      2.00000
    200      -5.3752      2.00000
    201      -5.2754      2.00000
    202      -5.1888      2.00000
    203      -5.1270      2.00000
    204      -5.0485      2.00000
    205      -5.0300      2.00000
    206      -4.9999      2.00000
    207      -4.9517      2.00000
    208      -4.9146      2.00000
    209      -4.9078      2.00000
    210      -4.8257      2.00000
    211      -4.8029      2.00000
    212      -4.7804      2.00000
    213      -4.7153      2.00000
    214      -4.6850      2.00000
    215      -4.6669      2.00000
    216      -4.6150      2.00000
    217      -4.5473      2.00000
    218      -3.5723      2.00000
    219      -3.4388      2.00000
    220      -3.3321      2.00000
    221      -3.2476      2.00000
    222      -3.1621      2.00000
    223      -3.1502      2.00000
    224      -3.1212      2.00000
    225      -3.1035      2.00000
    226      -3.0725      2.00000
    227      -3.0296      2.00000
    228      -3.0015      2.00000
    229      -2.9778      2.00000
    230      -2.9757      2.00000
    231      -2.9495      2.00000
    232      -2.9211      2.00000
    233      -2.9070      2.00000
    234      -2.8717      2.00000
    235      -2.8451      2.00000
    236      -2.8248      2.00000
    237      -2.8146      2.00000
    238      -2.7996      2.00000
    239      -2.7666      2.00000
    240      -2.7606      2.00000
    241      -2.7520      2.00000
    242      -2.7407      2.00000
    243      -2.7166      2.00000
    244      -2.7045      2.00000
    245      -2.6834      2.00000
    246      -2.6693      2.00000
    247      -2.6472      2.00000
    248      -2.6221      2.00000
    249      -2.6102      2.00000
    250      -2.6028      2.00000
    251      -2.5859      2.00000
    252      -2.5591      2.00000
    253      -2.5437      2.00000
    254      -2.5315      2.00000
    255      -2.5203      2.00000
    256      -2.5158      2.00000
    257      -2.4951      2.00000
    258      -2.4497      2.00000
    259      -2.4296      2.00000
    260      -2.4023      2.00000
    261      -2.3885      2.00000
    262      -2.3836      2.00000
    263      -2.3671      2.00000
    264      -2.3312      2.00000
    265      -2.3066      2.00000
    266      -2.2868      2.00000
    267      -2.2636      2.00000
    268      -2.2430      2.00000
    269      -2.2283      2.00000
    270      -2.2215      2.00000
    271      -2.1800      2.00000
    272      -2.1465      2.00000
    273      -2.1258      2.00000
    274      -2.0994      2.00000
    275      -2.0666      2.00000
    276      -1.9460      2.00000
    277      -1.6333      2.00000
    278      -1.3073      2.00000
    279      -1.1950      2.00000
    280      -1.0786      2.00000
    281      -1.0655      2.00000
    282      -1.0150      2.00000
    283      -0.9713      2.00000
    284      -0.9440      2.00000
    285      -0.9164      2.00000
    286      -0.8671      2.00000
    287      -0.8255      2.00000
    288      -0.8102      2.00000
    289      -0.8079      2.00000
    290      -0.7738      2.00000
    291      -0.7684      2.00000
    292      -0.7422      2.00000
    293      -0.7169      2.00000
    294      -0.7110      2.00000
    295      -0.6760      2.00000
    296      -0.6633      2.00000
    297      -0.6575      2.00000
    298      -0.6308      2.00000
    299      -0.6149      2.00000
    300      -0.6029      2.00000
    301      -0.5887      2.00000
    302      -0.5743      2.00000
    303      -0.5541      2.00000
    304      -0.5281      2.00000
    305      -0.5120      2.00000
    306      -0.4885      2.00000
    307      -0.4833      2.00000
    308      -0.4542      2.00000
    309      -0.4458      2.00000
    310      -0.4228      2.00000
    311      -0.3959      2.00000
    312      -0.3949      2.00000
    313      -0.3690      2.00000
    314      -0.3660      2.00000
    315      -0.3549      2.00000
    316      -0.3294      2.00000
    317      -0.3211      2.00000
    318      -0.3148      2.00000
    319      -0.3054      2.00000
    320      -0.2954      2.00000
    321      -0.2626      2.00000
    322      -0.2442      2.00000
    323      -0.2365      2.00000
    324      -0.2271      2.00000
    325      -0.2177      2.00000
    326      -0.2050      2.00000
    327      -0.1792      2.00000
    328      -0.1588      2.00000
    329      -0.1513      2.00000
    330      -0.1332      2.00000
    331      -0.1268      2.00000
    332      -0.1061      2.00000
    333      -0.0747      2.00000
    334      -0.0607      2.00000
    335      -0.0517      2.00000
    336      -0.0172      2.00000
    337       0.0040      2.00000
    338       0.0123      2.00000
    339       0.0330      2.00000
    340       0.0423      2.00000
    341       0.0528      2.00000
    342       0.0802      2.00000
    343       0.0931      2.00000
    344       0.1122      2.00000
    345       0.1520      2.00000
    346       0.1562      2.00000
    347       0.1960      2.00000
    348       0.2050      2.00000
    349       0.2176      2.00000
    350       0.2306      2.00000
    351       0.2474      2.00000
    352       0.2762      2.00000
    353       0.2912      2.00000
    354       0.3218      2.00000
    355       0.3273      2.00000
    356       0.3699      2.00000
    357       0.4045      2.00000
    358       0.4138      2.00000
    359       0.4463      2.00000
    360       0.4604      2.00000
    361       0.4760      2.00000
    362       0.5139      2.00000
    363       0.5349      2.00000
    364       0.5715      2.00000
    365       0.6211      2.00000
    366       0.6714      2.00000
    367       0.6900      2.00000
    368       0.7059      2.00000
    369       0.7133      2.00000
    370       0.7403      2.00000
    371       0.8228      2.00000
    372       0.9004      2.00000
    373       0.9161      2.00000
    374       0.9529      2.00000
    375       0.9816      2.00000
    376       0.9850      2.00000
    377       1.0448      2.00000
    378       1.0644      2.00000
    379       1.0670      2.00000
    380       1.0880      2.00000
    381       1.1117      2.00000
    382       1.1211      2.00000
    383       1.1337      2.00000
    384       1.1689      2.00000
    385       1.1951      2.00000
    386       1.2118      2.00000
    387       1.2173      2.00000
    388       1.2356      2.00000
    389       1.2475      2.00000
    390       1.2625      2.00000
    391       1.2707      2.00000
    392       1.2817      2.00000
    393       1.2948      2.00000
    394       1.3163      2.00000
    395       1.3192      2.00000
    396       1.3266      2.00000
    397       1.3476      2.00000
    398       1.3680      2.00000
    399       1.3924      2.00000
    400       1.4021      2.00000
    401       1.4073      2.00000
    402       1.4226      2.00000
    403       1.4403      2.00000
    404       1.4514      2.00000
    405       1.4592      2.00000
    406       1.4596      2.00000
    407       1.4836      2.00000
    408       1.4986      2.00000
    409       1.5061      2.00000
    410       1.5151      2.00000
    411       1.5549      2.00000
    412       1.5592      2.00000
    413       1.5812      2.00000
    414       1.5843      2.00000
    415       1.5996      2.00000
    416       1.6140      2.00000
    417       1.6237      2.00000
    418       1.6437      2.00000
    419       1.6766      2.00000
    420       1.7063      2.00000
    421       1.7220      2.00000
    422       1.7413      2.00000
    423       1.7463      2.00000
    424       1.7593      2.00000
    425       1.7664      2.00000
    426       1.7977      2.00000
    427       1.8285      2.00000
    428       1.8817      2.00000
    429       1.9216      2.00000
    430       1.9321      2.00000
    431       1.9941      2.00000
    432       2.0284      2.00000
    433       7.6173      0.00000
    434       7.9590      0.00000
    435       8.0490      0.00000
    436       8.1098      0.00000
    437       8.1937      0.00000
    438       8.2190      0.00000
    439       8.2926      0.00000
    440       8.3906      0.00000
    441       8.4112      0.00000
    442       8.4526      0.00000
    443       8.4781      0.00000
    444       8.5156      0.00000
    445       8.5427      0.00000
    446       8.5973      0.00000
    447       8.6066      0.00000
    448       8.6464      0.00000
    449       8.6520      0.00000
    450       8.6724      0.00000
    451       8.7020      0.00000
    452       8.7521      0.00000
    453       8.7708      0.00000
    454       8.8011      0.00000
    455       8.8055      0.00000
    456       8.8218      0.00000
    457       8.8488      0.00000
    458       8.8640      0.00000
    459       8.8858      0.00000
    460       8.9170      0.00000
    461       8.9213      0.00000
    462       8.9683      0.00000
    463       8.9870      0.00000
    464       9.0012      0.00000
    465       9.0172      0.00000
    466       9.0539      0.00000
    467       9.0774      0.00000
    468       9.0879      0.00000
    469       9.1096      0.00000
    470       9.1215      0.00000
    471       9.1488      0.00000
    472       9.1523      0.00000
    473       9.1599      0.00000
    474       9.1713      0.00000
    475       9.2019      0.00000
    476       9.2123      0.00000
    477       9.2424      0.00000
    478       9.2526      0.00000
    479       9.2628      0.00000
    480       9.2783      0.00000
    481       9.2879      0.00000
    482       9.2906      0.00000
    483       9.3065      0.00000
    484       9.3273      0.00000
    485       9.3439      0.00000
    486       9.3587      0.00000
    487       9.3624      0.00000
    488       9.3807      0.00000
    489       9.3900      0.00000
    490       9.4078      0.00000
    491       9.4298      0.00000
    492       9.4373      0.00000
    493       9.4459      0.00000
    494       9.4646      0.00000
    495       9.4973      0.00000
    496       9.5019      0.00000
    497       9.5201      0.00000
    498       9.5375      0.00000
    499       9.5440      0.00000
    500       9.5667      0.00000
    501       9.5765      0.00000
    502       9.5842      0.00000
    503       9.5941      0.00000
    504       9.5972      0.00000
    505       9.6155      0.00000
    506       9.6313      0.00000
    507       9.6474      0.00000
    508       9.6595      0.00000
    509       9.6697      0.00000
    510       9.6768      0.00000
    511       9.6922      0.00000
    512       9.7028      0.00000
    513       9.7119      0.00000
    514       9.7377      0.00000
    515       9.7489      0.00000
    516       9.7604      0.00000
    517       9.7920      0.00000
    518       9.8099      0.00000
    519       9.8184      0.00000
    520       9.8322      0.00000
    521       9.8500      0.00000
    522       9.8679      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2166      2.00000
      3     -36.1931      2.00000
      4     -36.1671      2.00000
      5     -36.1490      2.00000
      6     -36.0876      2.00000
      7     -36.0671      2.00000
      8     -36.0207      2.00000
      9     -35.9748      2.00000
     10     -35.9587      2.00000
     11     -35.9221      2.00000
     12     -35.8769      2.00000
     13     -35.8523      2.00000
     14     -35.8439      2.00000
     15     -35.8219      2.00000
     16     -35.8155      2.00000
     17     -35.7600      2.00000
     18     -35.7368      2.00000
     19     -35.6847      2.00000
     20     -35.6619      2.00000
     21     -35.6501      2.00000
     22     -35.5896      2.00000
     23     -35.5784      2.00000
     24     -35.5766      2.00000
     25     -35.5047      2.00000
     26     -35.5021      2.00000
     27     -35.4925      2.00000
     28     -35.4728      2.00000
     29     -35.4462      2.00000
     30     -35.4428      2.00000
     31     -18.6514      2.00000
     32     -18.5352      2.00000
     33     -18.5274      2.00000
     34     -18.4254      2.00000
     35     -18.3794      2.00000
     36     -18.3194      2.00000
     37     -18.2578      2.00000
     38     -18.2509      2.00000
     39     -18.1978      2.00000
     40     -18.1687      2.00000
     41     -18.0959      2.00000
     42     -18.0837      2.00000
     43     -18.0606      2.00000
     44     -18.0560      2.00000
     45     -18.0291      2.00000
     46     -18.0030      2.00000
     47     -17.9762      2.00000
     48     -17.9277      2.00000
     49     -17.8652      2.00000
     50     -17.6040      2.00000
     51     -17.5733      2.00000
     52     -17.5173      2.00000
     53     -17.4974      2.00000
     54     -17.4435      2.00000
     55     -17.4227      2.00000
     56     -17.4133      2.00000
     57     -17.4070      2.00000
     58     -17.3619      2.00000
     59     -17.3561      2.00000
     60     -17.3275      2.00000
     61     -17.3176      2.00000
     62     -17.2948      2.00000
     63     -17.2648      2.00000
     64     -17.2539      2.00000
     65     -17.2375      2.00000
     66     -17.2216      2.00000
     67     -17.2148      2.00000
     68     -17.2065      2.00000
     69     -17.1986      2.00000
     70     -17.1640      2.00000
     71     -17.1528      2.00000
     72     -17.1429      2.00000
     73     -17.1355      2.00000
     74     -17.1225      2.00000
     75     -17.1201      2.00000
     76     -17.1108      2.00000
     77     -17.0958      2.00000
     78     -17.0905      2.00000
     79     -17.0768      2.00000
     80     -17.0673      2.00000
     81     -17.0448      2.00000
     82     -17.0390      2.00000
     83     -17.0315      2.00000
     84     -17.0195      2.00000
     85     -17.0053      2.00000
     86     -17.0004      2.00000
     87     -16.9920      2.00000
     88     -16.9804      2.00000
     89     -16.9681      2.00000
     90     -16.9639      2.00000
     91     -16.9483      2.00000
     92     -16.9464      2.00000
     93     -16.9340      2.00000
     94     -16.9255      2.00000
     95     -16.9140      2.00000
     96     -16.8954      2.00000
     97     -16.8914      2.00000
     98     -16.8854      2.00000
     99     -16.8733      2.00000
    100     -16.8535      2.00000
    101     -16.8448      2.00000
    102     -16.8420      2.00000
    103     -16.8369      2.00000
    104     -16.8275      2.00000
    105     -16.8170      2.00000
    106     -16.8109      2.00000
    107     -16.7971      2.00000
    108     -16.7732      2.00000
    109     -16.7670      2.00000
    110     -16.7537      2.00000
    111     -16.7488      2.00000
    112     -16.7432      2.00000
    113     -16.7329      2.00000
    114     -16.7213      2.00000
    115     -16.7153      2.00000
    116     -16.7100      2.00000
    117     -16.7041      2.00000
    118     -16.6945      2.00000
    119     -16.6769      2.00000
    120     -16.6530      2.00000
    121     -16.6398      2.00000
    122     -16.6279      2.00000
    123     -16.6160      2.00000
    124     -16.6054      2.00000
    125     -16.5961      2.00000
    126     -16.5920      2.00000
    127     -16.5853      2.00000
    128     -16.5680      2.00000
    129     -16.5557      2.00000
    130     -16.5531      2.00000
    131     -16.5368      2.00000
    132     -16.5141      2.00000
    133     -16.4935      2.00000
    134     -16.4708      2.00000
    135     -16.4434      2.00000
    136     -16.4105      2.00000
    137     -16.3998      2.00000
    138     -16.3852      2.00000
    139     -16.3556      2.00000
    140     -15.7265      2.00000
    141     -15.6772      2.00000
    142     -15.6631      2.00000
    143     -15.6078      2.00000
    144     -15.5532      2.00000
    145     -15.5069      2.00000
    146     -15.4917      2.00000
    147     -15.4862      2.00000
    148     -15.4496      2.00000
    149     -15.4333      2.00000
    150     -15.4253      2.00000
    151     -15.3866      2.00000
    152     -15.3638      2.00000
    153     -15.3581      2.00000
    154     -15.3443      2.00000
    155     -15.3354      2.00000
    156     -15.3146      2.00000
    157     -15.2839      2.00000
    158     -15.2772      2.00000
    159     -15.2622      2.00000
    160     -15.2294      2.00000
    161     -15.2154      2.00000
    162     -15.2124      2.00000
    163     -15.1938      2.00000
    164     -15.1879      2.00000
    165     -15.1841      2.00000
    166     -15.1617      2.00000
    167     -15.1537      2.00000
    168     -15.1441      2.00000
    169     -15.1233      2.00000
    170     -15.1165      2.00000
    171     -15.1074      2.00000
    172     -15.0852      2.00000
    173     -15.0671      2.00000
    174     -15.0630      2.00000
    175     -15.0575      2.00000
    176     -15.0561      2.00000
    177     -15.0167      2.00000
    178     -15.0154      2.00000
    179     -15.0074      2.00000
    180     -14.9773      2.00000
    181     -14.9672      2.00000
    182     -14.9543      2.00000
    183     -14.9440      2.00000
    184     -14.9221      2.00000
    185     -14.9036      2.00000
    186     -14.9024      2.00000
    187     -14.8798      2.00000
    188     -14.8611      2.00000
    189     -14.8475      2.00000
    190     -14.8404      2.00000
    191     -14.8031      2.00000
    192     -14.7820      2.00000
    193     -14.7729      2.00000
    194     -14.7455      2.00000
    195     -14.6428      2.00000
    196     -14.6325      2.00000
    197     -14.5260      2.00000
    198     -14.4745      2.00000
    199      -6.1876      2.00000
    200      -5.3646      2.00000
    201      -5.2755      2.00000
    202      -5.2084      2.00000
    203      -5.1314      2.00000
    204      -5.0460      2.00000
    205      -5.0198      2.00000
    206      -4.9988      2.00000
    207      -4.9459      2.00000
    208      -4.9203      2.00000
    209      -4.9106      2.00000
    210      -4.8186      2.00000
    211      -4.8029      2.00000
    212      -4.7808      2.00000
    213      -4.7090      2.00000
    214      -4.6876      2.00000
    215      -4.6689      2.00000
    216      -4.6179      2.00000
    217      -4.5489      2.00000
    218      -3.5573      2.00000
    219      -3.4041      2.00000
    220      -3.2924      2.00000
    221      -3.2538      2.00000
    222      -3.1907      2.00000
    223      -3.1509      2.00000
    224      -3.1332      2.00000
    225      -3.1098      2.00000
    226      -3.0713      2.00000
    227      -3.0372      2.00000
    228      -3.0101      2.00000
    229      -2.9780      2.00000
    230      -2.9684      2.00000
    231      -2.9657      2.00000
    232      -2.9540      2.00000
    233      -2.9167      2.00000
    234      -2.8853      2.00000
    235      -2.8779      2.00000
    236      -2.8329      2.00000
    237      -2.8079      2.00000
    238      -2.7945      2.00000
    239      -2.7687      2.00000
    240      -2.7578      2.00000
    241      -2.7404      2.00000
    242      -2.7224      2.00000
    243      -2.7150      2.00000
    244      -2.7058      2.00000
    245      -2.6884      2.00000
    246      -2.6824      2.00000
    247      -2.6610      2.00000
    248      -2.6399      2.00000
    249      -2.6291      2.00000
    250      -2.5991      2.00000
    251      -2.5832      2.00000
    252      -2.5515      2.00000
    253      -2.5382      2.00000
    254      -2.5308      2.00000
    255      -2.5075      2.00000
    256      -2.4968      2.00000
    257      -2.4858      2.00000
    258      -2.4524      2.00000
    259      -2.4198      2.00000
    260      -2.4030      2.00000
    261      -2.3881      2.00000
    262      -2.3697      2.00000
    263      -2.3643      2.00000
    264      -2.3333      2.00000
    265      -2.2951      2.00000
    266      -2.2830      2.00000
    267      -2.2742      2.00000
    268      -2.2358      2.00000
    269      -2.2260      2.00000
    270      -2.2166      2.00000
    271      -2.1742      2.00000
    272      -2.1464      2.00000
    273      -2.1234      2.00000
    274      -2.1017      2.00000
    275      -2.0667      2.00000
    276      -1.9463      2.00000
    277      -1.6333      2.00000
    278      -1.2364      2.00000
    279      -1.1881      2.00000
    280      -1.1069      2.00000
    281      -1.0815      2.00000
    282      -1.0214      2.00000
    283      -0.9638      2.00000
    284      -0.9456      2.00000
    285      -0.9230      2.00000
    286      -0.8656      2.00000
    287      -0.8475      2.00000
    288      -0.8164      2.00000
    289      -0.8094      2.00000
    290      -0.7871      2.00000
    291      -0.7660      2.00000
    292      -0.7353      2.00000
    293      -0.7210      2.00000
    294      -0.7085      2.00000
    295      -0.6931      2.00000
    296      -0.6815      2.00000
    297      -0.6435      2.00000
    298      -0.6199      2.00000
    299      -0.6183      2.00000
    300      -0.6043      2.00000
    301      -0.5765      2.00000
    302      -0.5650      2.00000
    303      -0.5553      2.00000
    304      -0.5289      2.00000
    305      -0.5251      2.00000
    306      -0.4883      2.00000
    307      -0.4693      2.00000
    308      -0.4652      2.00000
    309      -0.4575      2.00000
    310      -0.4308      2.00000
    311      -0.4113      2.00000
    312      -0.4026      2.00000
    313      -0.3673      2.00000
    314      -0.3632      2.00000
    315      -0.3509      2.00000
    316      -0.3332      2.00000
    317      -0.3230      2.00000
    318      -0.3150      2.00000
    319      -0.2976      2.00000
    320      -0.2785      2.00000
    321      -0.2751      2.00000
    322      -0.2442      2.00000
    323      -0.2416      2.00000
    324      -0.2384      2.00000
    325      -0.2171      2.00000
    326      -0.2058      2.00000
    327      -0.1729      2.00000
    328      -0.1551      2.00000
    329      -0.1377      2.00000
    330      -0.1367      2.00000
    331      -0.1315      2.00000
    332      -0.1151      2.00000
    333      -0.0723      2.00000
    334      -0.0591      2.00000
    335      -0.0352      2.00000
    336      -0.0209      2.00000
    337      -0.0041      2.00000
    338       0.0004      2.00000
    339       0.0270      2.00000
    340       0.0416      2.00000
    341       0.0626      2.00000
    342       0.0760      2.00000
    343       0.0887      2.00000
    344       0.1273      2.00000
    345       0.1580      2.00000
    346       0.1742      2.00000
    347       0.1778      2.00000
    348       0.2060      2.00000
    349       0.2234      2.00000
    350       0.2382      2.00000
    351       0.2543      2.00000
    352       0.2729      2.00000
    353       0.3017      2.00000
    354       0.3197      2.00000
    355       0.3305      2.00000
    356       0.3658      2.00000
    357       0.3917      2.00000
    358       0.4158      2.00000
    359       0.4390      2.00000
    360       0.4617      2.00000
    361       0.4830      2.00000
    362       0.5080      2.00000
    363       0.5320      2.00000
    364       0.5676      2.00000
    365       0.6234      2.00000
    366       0.6745      2.00000
    367       0.6852      2.00000
    368       0.7057      2.00000
    369       0.7087      2.00000
    370       0.7696      2.00000
    371       0.8245      2.00000
    372       0.8780      2.00000
    373       0.9256      2.00000
    374       0.9627      2.00000
    375       0.9927      2.00000
    376       1.0121      2.00000
    377       1.0445      2.00000
    378       1.0593      2.00000
    379       1.0797      2.00000
    380       1.0862      2.00000
    381       1.1162      2.00000
    382       1.1199      2.00000
    383       1.1369      2.00000
    384       1.1631      2.00000
    385       1.1871      2.00000
    386       1.1961      2.00000
    387       1.2154      2.00000
    388       1.2347      2.00000
    389       1.2570      2.00000
    390       1.2616      2.00000
    391       1.2735      2.00000
    392       1.2843      2.00000
    393       1.2910      2.00000
    394       1.3144      2.00000
    395       1.3271      2.00000
    396       1.3373      2.00000
    397       1.3572      2.00000
    398       1.3718      2.00000
    399       1.3969      2.00000
    400       1.3998      2.00000
    401       1.4080      2.00000
    402       1.4195      2.00000
    403       1.4320      2.00000
    404       1.4421      2.00000
    405       1.4623      2.00000
    406       1.4727      2.00000
    407       1.4769      2.00000
    408       1.4857      2.00000
    409       1.4952      2.00000
    410       1.5033      2.00000
    411       1.5436      2.00000
    412       1.5543      2.00000
    413       1.5721      2.00000
    414       1.5836      2.00000
    415       1.5984      2.00000
    416       1.6161      2.00000
    417       1.6271      2.00000
    418       1.6690      2.00000
    419       1.6773      2.00000
    420       1.7119      2.00000
    421       1.7278      2.00000
    422       1.7316      2.00000
    423       1.7433      2.00000
    424       1.7566      2.00000
    425       1.7723      2.00000
    426       1.7988      2.00000
    427       1.8283      2.00000
    428       1.8834      2.00000
    429       1.9162      2.00000
    430       1.9346      2.00000
    431       1.9963      2.00000
    432       2.0288      2.00000
    433       7.6416      0.00000
    434       7.9542      0.00000
    435       8.0709      0.00000
    436       8.1190      0.00000
    437       8.1628      0.00000
    438       8.1962      0.00000
    439       8.3059      0.00000
    440       8.3938      0.00000
    441       8.4006      0.00000
    442       8.4381      0.00000
    443       8.4686      0.00000
    444       8.4910      0.00000
    445       8.5247      0.00000
    446       8.5718      0.00000
    447       8.6096      0.00000
    448       8.6161      0.00000
    449       8.6474      0.00000
    450       8.7065      0.00000
    451       8.7373      0.00000
    452       8.7735      0.00000
    453       8.7865      0.00000
    454       8.8004      0.00000
    455       8.8143      0.00000
    456       8.8318      0.00000
    457       8.8551      0.00000
    458       8.9020      0.00000
    459       8.9148      0.00000
    460       8.9178      0.00000
    461       8.9472      0.00000
    462       8.9542      0.00000
    463       8.9778      0.00000
    464       8.9898      0.00000
    465       9.0286      0.00000
    466       9.0447      0.00000
    467       9.0702      0.00000
    468       9.0781      0.00000
    469       9.1030      0.00000
    470       9.1159      0.00000
    471       9.1249      0.00000
    472       9.1398      0.00000
    473       9.1600      0.00000
    474       9.1806      0.00000
    475       9.1942      0.00000
    476       9.2046      0.00000
    477       9.2389      0.00000
    478       9.2431      0.00000
    479       9.2553      0.00000
    480       9.2824      0.00000
    481       9.2861      0.00000
    482       9.2973      0.00000
    483       9.3152      0.00000
    484       9.3312      0.00000
    485       9.3391      0.00000
    486       9.3458      0.00000
    487       9.3596      0.00000
    488       9.3762      0.00000
    489       9.3837      0.00000
    490       9.4053      0.00000
    491       9.4271      0.00000
    492       9.4502      0.00000
    493       9.4591      0.00000
    494       9.4674      0.00000
    495       9.4834      0.00000
    496       9.5014      0.00000
    497       9.5150      0.00000
    498       9.5263      0.00000
    499       9.5432      0.00000
    500       9.5504      0.00000
    501       9.5713      0.00000
    502       9.5810      0.00000
    503       9.5865      0.00000
    504       9.5958      0.00000
    505       9.6132      0.00000
    506       9.6231      0.00000
    507       9.6415      0.00000
    508       9.6523      0.00000
    509       9.6532      0.00000
    510       9.6743      0.00000
    511       9.6841      0.00000
    512       9.6946      0.00000
    513       9.7137      0.00000
    514       9.7329      0.00000
    515       9.7563      0.00000
    516       9.7741      0.00000
    517       9.7901      0.00000
    518       9.7932      0.00000
    519       9.8019      0.00000
    520       9.8364      0.00000
    521       9.8524      0.00000
    522       9.8556      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2166      2.00000
      3     -36.1931      2.00000
      4     -36.1671      2.00000
      5     -36.1490      2.00000
      6     -36.0876      2.00000
      7     -36.0671      2.00000
      8     -36.0207      2.00000
      9     -35.9748      2.00000
     10     -35.9587      2.00000
     11     -35.9221      2.00000
     12     -35.8769      2.00000
     13     -35.8523      2.00000
     14     -35.8439      2.00000
     15     -35.8219      2.00000
     16     -35.8155      2.00000
     17     -35.7600      2.00000
     18     -35.7368      2.00000
     19     -35.6847      2.00000
     20     -35.6619      2.00000
     21     -35.6501      2.00000
     22     -35.5896      2.00000
     23     -35.5784      2.00000
     24     -35.5766      2.00000
     25     -35.5047      2.00000
     26     -35.5021      2.00000
     27     -35.4925      2.00000
     28     -35.4728      2.00000
     29     -35.4462      2.00000
     30     -35.4428      2.00000
     31     -18.6409      2.00000
     32     -18.5426      2.00000
     33     -18.5192      2.00000
     34     -18.4409      2.00000
     35     -18.3485      2.00000
     36     -18.3207      2.00000
     37     -18.2699      2.00000
     38     -18.2400      2.00000
     39     -18.2017      2.00000
     40     -18.1707      2.00000
     41     -18.1109      2.00000
     42     -18.0847      2.00000
     43     -18.0825      2.00000
     44     -18.0611      2.00000
     45     -18.0298      2.00000
     46     -18.0007      2.00000
     47     -17.9810      2.00000
     48     -17.9272      2.00000
     49     -17.8630      2.00000
     50     -17.6215      2.00000
     51     -17.5416      2.00000
     52     -17.5048      2.00000
     53     -17.4923      2.00000
     54     -17.4808      2.00000
     55     -17.4507      2.00000
     56     -17.3913      2.00000
     57     -17.3717      2.00000
     58     -17.3451      2.00000
     59     -17.3334      2.00000
     60     -17.3224      2.00000
     61     -17.3037      2.00000
     62     -17.2922      2.00000
     63     -17.2795      2.00000
     64     -17.2686      2.00000
     65     -17.2442      2.00000
     66     -17.2359      2.00000
     67     -17.2133      2.00000
     68     -17.2082      2.00000
     69     -17.1945      2.00000
     70     -17.1717      2.00000
     71     -17.1652      2.00000
     72     -17.1439      2.00000
     73     -17.1345      2.00000
     74     -17.1262      2.00000
     75     -17.1126      2.00000
     76     -17.1123      2.00000
     77     -17.0976      2.00000
     78     -17.0778      2.00000
     79     -17.0733      2.00000
     80     -17.0603      2.00000
     81     -17.0527      2.00000
     82     -17.0397      2.00000
     83     -17.0367      2.00000
     84     -17.0181      2.00000
     85     -17.0104      2.00000
     86     -16.9926      2.00000
     87     -16.9853      2.00000
     88     -16.9769      2.00000
     89     -16.9686      2.00000
     90     -16.9622      2.00000
     91     -16.9584      2.00000
     92     -16.9452      2.00000
     93     -16.9402      2.00000
     94     -16.9235      2.00000
     95     -16.9094      2.00000
     96     -16.9004      2.00000
     97     -16.8882      2.00000
     98     -16.8841      2.00000
     99     -16.8721      2.00000
    100     -16.8625      2.00000
    101     -16.8508      2.00000
    102     -16.8439      2.00000
    103     -16.8322      2.00000
    104     -16.8265      2.00000
    105     -16.8205      2.00000
    106     -16.8145      2.00000
    107     -16.7874      2.00000
    108     -16.7746      2.00000
    109     -16.7653      2.00000
    110     -16.7570      2.00000
    111     -16.7457      2.00000
    112     -16.7436      2.00000
    113     -16.7300      2.00000
    114     -16.7221      2.00000
    115     -16.7169      2.00000
    116     -16.7141      2.00000
    117     -16.7087      2.00000
    118     -16.6893      2.00000
    119     -16.6705      2.00000
    120     -16.6419      2.00000
    121     -16.6401      2.00000
    122     -16.6311      2.00000
    123     -16.6174      2.00000
    124     -16.6082      2.00000
    125     -16.5993      2.00000
    126     -16.5879      2.00000
    127     -16.5863      2.00000
    128     -16.5754      2.00000
    129     -16.5534      2.00000
    130     -16.5493      2.00000
    131     -16.5403      2.00000
    132     -16.5174      2.00000
    133     -16.4876      2.00000
    134     -16.4690      2.00000
    135     -16.4487      2.00000
    136     -16.4128      2.00000
    137     -16.3994      2.00000
    138     -16.3810      2.00000
    139     -16.3574      2.00000
    140     -15.7551      2.00000
    141     -15.6756      2.00000
    142     -15.6388      2.00000
    143     -15.5993      2.00000
    144     -15.5559      2.00000
    145     -15.5078      2.00000
    146     -15.4930      2.00000
    147     -15.4832      2.00000
    148     -15.4574      2.00000
    149     -15.4372      2.00000
    150     -15.4044      2.00000
    151     -15.3797      2.00000
    152     -15.3609      2.00000
    153     -15.3482      2.00000
    154     -15.3432      2.00000
    155     -15.3370      2.00000
    156     -15.3153      2.00000
    157     -15.2887      2.00000
    158     -15.2705      2.00000
    159     -15.2597      2.00000
    160     -15.2433      2.00000
    161     -15.2271      2.00000
    162     -15.2135      2.00000
    163     -15.1935      2.00000
    164     -15.1911      2.00000
    165     -15.1862      2.00000
    166     -15.1592      2.00000
    167     -15.1487      2.00000
    168     -15.1450      2.00000
    169     -15.1343      2.00000
    170     -15.1235      2.00000
    171     -15.0968      2.00000
    172     -15.0855      2.00000
    173     -15.0731      2.00000
    174     -15.0613      2.00000
    175     -15.0559      2.00000
    176     -15.0540      2.00000
    177     -15.0212      2.00000
    178     -15.0166      2.00000
    179     -15.0113      2.00000
    180     -14.9771      2.00000
    181     -14.9720      2.00000
    182     -14.9524      2.00000
    183     -14.9380      2.00000
    184     -14.9275      2.00000
    185     -14.9003      2.00000
    186     -14.8968      2.00000
    187     -14.8847      2.00000
    188     -14.8644      2.00000
    189     -14.8425      2.00000
    190     -14.8395      2.00000
    191     -14.8056      2.00000
    192     -14.7805      2.00000
    193     -14.7733      2.00000
    194     -14.7469      2.00000
    195     -14.6419      2.00000
    196     -14.6320      2.00000
    197     -14.5257      2.00000
    198     -14.4746      2.00000
    199      -6.1807      2.00000
    200      -5.3938      2.00000
    201      -5.2693      2.00000
    202      -5.1752      2.00000
    203      -5.1443      2.00000
    204      -5.0433      2.00000
    205      -5.0162      2.00000
    206      -5.0055      2.00000
    207      -4.9495      2.00000
    208      -4.9212      2.00000
    209      -4.9070      2.00000
    210      -4.8219      2.00000
    211      -4.7953      2.00000
    212      -4.7915      2.00000
    213      -4.7081      2.00000
    214      -4.6909      2.00000
    215      -4.6644      2.00000
    216      -4.6153      2.00000
    217      -4.5484      2.00000
    218      -3.5227      2.00000
    219      -3.3808      2.00000
    220      -3.3025      2.00000
    221      -3.2563      2.00000
    222      -3.1814      2.00000
    223      -3.1508      2.00000
    224      -3.1117      2.00000
    225      -3.0910      2.00000
    226      -3.0670      2.00000
    227      -3.0359      2.00000
    228      -3.0129      2.00000
    229      -2.9979      2.00000
    230      -2.9833      2.00000
    231      -2.9782      2.00000
    232      -2.9501      2.00000
    233      -2.9264      2.00000
    234      -2.8768      2.00000
    235      -2.8609      2.00000
    236      -2.8173      2.00000
    237      -2.8076      2.00000
    238      -2.7733      2.00000
    239      -2.7598      2.00000
    240      -2.7546      2.00000
    241      -2.7412      2.00000
    242      -2.7289      2.00000
    243      -2.7229      2.00000
    244      -2.6940      2.00000
    245      -2.6850      2.00000
    246      -2.6789      2.00000
    247      -2.6512      2.00000
    248      -2.6401      2.00000
    249      -2.6230      2.00000
    250      -2.5932      2.00000
    251      -2.5888      2.00000
    252      -2.5812      2.00000
    253      -2.5509      2.00000
    254      -2.5315      2.00000
    255      -2.5267      2.00000
    256      -2.5130      2.00000
    257      -2.4881      2.00000
    258      -2.4496      2.00000
    259      -2.4291      2.00000
    260      -2.4232      2.00000
    261      -2.4054      2.00000
    262      -2.3855      2.00000
    263      -2.3655      2.00000
    264      -2.3361      2.00000
    265      -2.3241      2.00000
    266      -2.2855      2.00000
    267      -2.2738      2.00000
    268      -2.2455      2.00000
    269      -2.2211      2.00000
    270      -2.2168      2.00000
    271      -2.1788      2.00000
    272      -2.1463      2.00000
    273      -2.1268      2.00000
    274      -2.0971      2.00000
    275      -2.0624      2.00000
    276      -1.9479      2.00000
    277      -1.6330      2.00000
    278      -1.3540      2.00000
    279      -1.2036      2.00000
    280      -1.0923      2.00000
    281      -1.0441      2.00000
    282      -1.0128      2.00000
    283      -0.9825      2.00000
    284      -0.9359      2.00000
    285      -0.9136      2.00000
    286      -0.8552      2.00000
    287      -0.8272      2.00000
    288      -0.8196      2.00000
    289      -0.7928      2.00000
    290      -0.7738      2.00000
    291      -0.7540      2.00000
    292      -0.7385      2.00000
    293      -0.7253      2.00000
    294      -0.7023      2.00000
    295      -0.6837      2.00000
    296      -0.6695      2.00000
    297      -0.6460      2.00000
    298      -0.6411      2.00000
    299      -0.6205      2.00000
    300      -0.6028      2.00000
    301      -0.5988      2.00000
    302      -0.5816      2.00000
    303      -0.5537      2.00000
    304      -0.5355      2.00000
    305      -0.5067      2.00000
    306      -0.4943      2.00000
    307      -0.4706      2.00000
    308      -0.4580      2.00000
    309      -0.4447      2.00000
    310      -0.4396      2.00000
    311      -0.4042      2.00000
    312      -0.3903      2.00000
    313      -0.3644      2.00000
    314      -0.3509      2.00000
    315      -0.3468      2.00000
    316      -0.3293      2.00000
    317      -0.3186      2.00000
    318      -0.3132      2.00000
    319      -0.2997      2.00000
    320      -0.2850      2.00000
    321      -0.2635      2.00000
    322      -0.2472      2.00000
    323      -0.2344      2.00000
    324      -0.2222      2.00000
    325      -0.2182      2.00000
    326      -0.1944      2.00000
    327      -0.1782      2.00000
    328      -0.1610      2.00000
    329      -0.1390      2.00000
    330      -0.1339      2.00000
    331      -0.1204      2.00000
    332      -0.1023      2.00000
    333      -0.0878      2.00000
    334      -0.0681      2.00000
    335      -0.0397      2.00000
    336      -0.0210      2.00000
    337      -0.0120      2.00000
    338       0.0027      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0617      2.00000
    342       0.0917      2.00000
    343       0.0990      2.00000
    344       0.1227      2.00000
    345       0.1468      2.00000
    346       0.1812      2.00000
    347       0.1907      2.00000
    348       0.2010      2.00000
    349       0.2164      2.00000
    350       0.2384      2.00000
    351       0.2458      2.00000
    352       0.2741      2.00000
    353       0.2978      2.00000
    354       0.3240      2.00000
    355       0.3303      2.00000
    356       0.3708      2.00000
    357       0.3901      2.00000
    358       0.4184      2.00000
    359       0.4355      2.00000
    360       0.4653      2.00000
    361       0.4833      2.00000
    362       0.5102      2.00000
    363       0.5313      2.00000
    364       0.5653      2.00000
    365       0.6223      2.00000
    366       0.6697      2.00000
    367       0.6919      2.00000
    368       0.7038      2.00000
    369       0.7169      2.00000
    370       0.7940      2.00000
    371       0.8498      2.00000
    372       0.8879      2.00000
    373       0.9200      2.00000
    374       0.9352      2.00000
    375       0.9705      2.00000
    376       1.0031      2.00000
    377       1.0524      2.00000
    378       1.0740      2.00000
    379       1.0885      2.00000
    380       1.0952      2.00000
    381       1.0967      2.00000
    382       1.1132      2.00000
    383       1.1206      2.00000
    384       1.1459      2.00000
    385       1.1892      2.00000
    386       1.1943      2.00000
    387       1.2177      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2674      2.00000
    391       1.2739      2.00000
    392       1.2873      2.00000
    393       1.3062      2.00000
    394       1.3224      2.00000
    395       1.3261      2.00000
    396       1.3286      2.00000
    397       1.3452      2.00000
    398       1.3615      2.00000
    399       1.3861      2.00000
    400       1.3962      2.00000
    401       1.4061      2.00000
    402       1.4098      2.00000
    403       1.4352      2.00000
    404       1.4423      2.00000
    405       1.4672      2.00000
    406       1.4742      2.00000
    407       1.4822      2.00000
    408       1.4858      2.00000
    409       1.5071      2.00000
    410       1.5149      2.00000
    411       1.5559      2.00000
    412       1.5638      2.00000
    413       1.5745      2.00000
    414       1.5857      2.00000
    415       1.5953      2.00000
    416       1.6182      2.00000
    417       1.6281      2.00000
    418       1.6458      2.00000
    419       1.6786      2.00000
    420       1.7073      2.00000
    421       1.7167      2.00000
    422       1.7299      2.00000
    423       1.7476      2.00000
    424       1.7622      2.00000
    425       1.7720      2.00000
    426       1.7972      2.00000
    427       1.8235      2.00000
    428       1.8881      2.00000
    429       1.9193      2.00000
    430       1.9348      2.00000
    431       1.9964      2.00000
    432       2.0257      2.00000
    433       7.5816      0.00000
    434       7.9549      0.00000
    435       8.0353      0.00000
    436       8.1150      0.00000
    437       8.1498      0.00000
    438       8.1751      0.00000
    439       8.3368      0.00000
    440       8.3601      0.00000
    441       8.4090      0.00000
    442       8.4267      0.00000
    443       8.4920      0.00000
    444       8.5117      0.00000
    445       8.5322      0.00000
    446       8.5781      0.00000
    447       8.6364      0.00000
    448       8.6474      0.00000
    449       8.6660      0.00000
    450       8.6714      0.00000
    451       8.7371      0.00000
    452       8.7513      0.00000
    453       8.7643      0.00000
    454       8.8000      0.00000
    455       8.8235      0.00000
    456       8.8277      0.00000
    457       8.8494      0.00000
    458       8.8728      0.00000
    459       8.9176      0.00000
    460       8.9259      0.00000
    461       8.9523      0.00000
    462       8.9759      0.00000
    463       8.9859      0.00000
    464       9.0049      0.00000
    465       9.0244      0.00000
    466       9.0448      0.00000
    467       9.0622      0.00000
    468       9.0946      0.00000
    469       9.0976      0.00000
    470       9.1226      0.00000
    471       9.1422      0.00000
    472       9.1610      0.00000
    473       9.1727      0.00000
    474       9.1865      0.00000
    475       9.1956      0.00000
    476       9.2182      0.00000
    477       9.2305      0.00000
    478       9.2435      0.00000
    479       9.2657      0.00000
    480       9.2803      0.00000
    481       9.2884      0.00000
    482       9.2964      0.00000
    483       9.3056      0.00000
    484       9.3198      0.00000
    485       9.3311      0.00000
    486       9.3555      0.00000
    487       9.3702      0.00000
    488       9.3764      0.00000
    489       9.4017      0.00000
    490       9.4240      0.00000
    491       9.4275      0.00000
    492       9.4338      0.00000
    493       9.4494      0.00000
    494       9.4667      0.00000
    495       9.4846      0.00000
    496       9.5013      0.00000
    497       9.5227      0.00000
    498       9.5348      0.00000
    499       9.5492      0.00000
    500       9.5633      0.00000
    501       9.5661      0.00000
    502       9.5729      0.00000
    503       9.5872      0.00000
    504       9.6097      0.00000
    505       9.6139      0.00000
    506       9.6340      0.00000
    507       9.6563      0.00000
    508       9.6644      0.00000
    509       9.6736      0.00000
    510       9.6813      0.00000
    511       9.7003      0.00000
    512       9.7196      0.00000
    513       9.7311      0.00000
    514       9.7428      0.00000
    515       9.7462      0.00000
    516       9.7639      0.00000
    517       9.7749      0.00000
    518       9.8031      0.00000
    519       9.8161      0.00000
    520       9.8362      0.00000
    521       9.8489      0.00000
    522       9.8511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.084   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.084   0.026  -8.592  -0.053  -0.035  10.339   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.275
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.339   0.070   0.047 -12.291  -0.095
  0.054  -0.069  -0.026   0.070  10.275   0.036  -0.095 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16965.06263-16736.40351-15833.36955    30.32995    25.10772     7.05623
  Hartree  5547.20477  5651.21945  6121.71942    10.89337    19.63569     6.89867
  E(xc)   -4053.92370 -4053.09902 -4048.89283     0.22324     0.13925     0.03515
  Local   -1858.96895 -2162.18857 -3502.71065   -29.97548   -46.89807   -14.70452
  n-local -2182.67656 -2181.12845 -2199.56020     1.05806     0.20460     0.30642
  augment  1164.26799  1162.42232  1166.41877    -0.90118     0.19366     0.02167
  Kinetic 15136.68322 15103.54022 15082.64555   -16.14838     1.62517     0.05593
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.57239   -51.73406   -49.84600    -4.52043     0.00802    -0.33045
  in kB     -47.49763   -50.58935   -48.74306    -4.42040     0.00784    -0.32314
  external pressure =      -48.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.422E+01 0.101E+03   -.112E+03 0.524E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   -.129E-03 -.121E-03 -.251E-03
   0.102E+03 0.286E+01 0.106E+03   -.122E+03 0.434E+01 -.133E+03   0.196E+02 -.720E+01 0.267E+02   0.361E-03 0.924E-05 0.132E-05
   0.105E+03 0.713E+01 0.900E+02   -.122E+03 0.253E+01 -.116E+03   0.170E+02 -.966E+01 0.264E+02   0.325E-03 0.240E-03 0.324E-03
   -.911E+02 0.146E+01 -.960E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   -.256E-03 -.222E-03 0.167E-03
   -.109E+03 -.725E+01 -.111E+03   0.126E+03 -.134E+01 0.139E+03   -.177E+02 0.860E+01 -.282E+02   -.126E-03 -.316E-03 0.495E-03
   -.875E+02 -.141E+01 -.101E+03   0.104E+03 -.916E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   0.830E-04 -.521E-04 -.424E-03
   -.510E+02 0.790E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.689E+00 0.200E+02 0.267E+02   -.152E-03 -.126E-03 -.471E-03
   -.650E+02 0.862E+02 0.102E+03   0.684E+02 -.107E+03 -.129E+03   -.344E+01 0.210E+02 0.267E+02   -.736E-03 -.623E-07 -.422E-03
   -.674E+02 0.898E+02 0.815E+02   0.675E+02 -.111E+03 -.106E+03   -.608E-01 0.208E+02 0.248E+02   -.264E-03 0.292E-03 0.239E-03
   0.461E+02 -.772E+02 -.889E+02   -.445E+02 0.969E+02 0.115E+03   -.158E+01 -.196E+02 -.260E+02   -.202E-03 -.208E-03 0.550E-04
   0.710E+02 -.910E+02 -.110E+03   -.740E+02 0.112E+03 0.137E+03   0.303E+01 -.208E+02 -.272E+02   0.204E-03 -.150E-03 0.543E-03
   0.452E+02 -.762E+02 -.100E+03   -.444E+02 0.960E+02 0.127E+03   -.818E+00 -.198E+02 -.273E+02   0.494E-05 -.164E-03 -.421E-03
   -.424E+02 -.834E+02 0.100E+03   0.592E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.118E-03 -.226E-03 -.324E-03
   -.443E+02 -.902E+02 0.102E+03   0.618E+02 0.102E+03 -.129E+03   -.175E+02 -.117E+02 0.268E+02   -.158E-03 0.448E-03 0.321E-03
   -.508E+02 -.923E+02 0.972E+02   0.683E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   -.173E-04 -.572E-03 0.206E-03
   0.429E+02 0.754E+02 -.102E+03   -.603E+02 -.836E+02 0.129E+03   0.173E+02 0.824E+01 -.268E+02   -.125E-03 -.484E-03 0.641E-04
   0.568E+02 0.867E+02 -.118E+03   -.727E+02 -.997E+02 0.143E+03   0.159E+02 0.130E+02 -.248E+02   -.722E-04 0.100E-02 0.711E-03
   0.419E+02 0.774E+02 -.102E+03   -.592E+02 -.871E+02 0.129E+03   0.173E+02 0.964E+01 -.274E+02   -.566E-04 0.898E-04 -.210E-03
   -.926E+02 -.365E+01 0.101E+03   0.110E+03 -.568E+01 -.129E+03   -.176E+02 0.933E+01 0.273E+02   -.107E-03 -.322E-03 -.652E-04
   -.884E+02 0.649E+01 0.968E+02   0.106E+03 -.166E+02 -.125E+03   -.173E+02 0.101E+02 0.282E+02   0.139E-02 0.749E-03 0.825E-04
   -.917E+02 -.165E+01 0.101E+03   0.109E+03 -.795E+01 -.128E+03   -.175E+02 0.960E+01 0.263E+02   -.764E-04 -.226E-03 -.242E-03
   0.874E+02 -.119E+01 -.101E+03   -.104E+03 0.119E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   -.964E-04 -.159E-03 -.839E-04
   0.853E+02 -.390E+01 -.929E+02   -.100E+03 0.154E+02 0.120E+03   0.150E+02 -.115E+02 -.273E+02   0.248E-03 0.192E-03 -.352E-03
   0.876E+02 0.302E+00 -.991E+02   -.105E+03 0.103E+02 0.127E+03   0.173E+02 -.106E+02 -.279E+02   0.633E-05 -.138E-03 -.263E-04
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.499E+00 -.200E+02 0.273E+02   -.328E-03 -.144E-03 0.383E-03
   0.515E+02 -.730E+02 0.926E+02   -.513E+02 0.922E+02 -.121E+03   -.174E+00 -.192E+02 0.284E+02   -.116E-02 0.418E-03 -.246E-04
   0.469E+02 -.766E+02 0.105E+03   -.471E+02 0.962E+02 -.131E+03   0.158E+00 -.195E+02 0.267E+02   -.515E-04 -.700E-04 -.794E-04
   -.438E+02 0.749E+02 -.101E+03   0.425E+02 -.942E+02 0.128E+03   0.129E+01 0.193E+02 -.271E+02   -.175E-04 -.262E-03 0.821E-05
   -.507E+02 0.762E+02 -.843E+02   0.486E+02 -.951E+02 0.111E+03   0.213E+01 0.189E+02 -.262E+02   -.451E-03 -.584E-05 -.450E-03
   -.452E+02 0.699E+02 -.992E+02   0.445E+02 -.892E+02 0.128E+03   0.739E+00 0.193E+02 -.285E+02   0.394E-03 -.107E-03 -.167E-03
   0.399E+02 0.826E+02 0.103E+03   -.567E+02 -.935E+02 -.130E+03   0.168E+02 0.110E+02 0.273E+02   -.918E-04 -.160E-03 0.427E-04
   0.511E+02 0.570E+02 0.908E+02   -.685E+02 -.614E+02 -.120E+03   0.174E+02 0.441E+01 0.289E+02   -.207E-04 -.231E-03 0.309E-03
   0.426E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.168E+02 0.959E+01 0.267E+02   -.557E-04 -.604E-04 -.560E-04
   -.430E+02 -.753E+02 -.101E+03   0.605E+02 0.839E+02 0.128E+03   -.175E+02 -.862E+01 -.271E+02   -.186E-03 -.152E-03 -.738E-04
   -.468E+02 -.607E+02 -.107E+03   0.634E+02 0.682E+02 0.133E+03   -.166E+02 -.749E+01 -.263E+02   -.186E-03 -.655E-03 -.140E-03
   -.405E+02 -.730E+02 -.983E+02   0.581E+02 0.808E+02 0.127E+03   -.176E+02 -.774E+01 -.284E+02   -.418E-04 0.259E-03 -.140E-04
   -.655E+02 -.238E+02 0.771E+00   0.913E+02 0.429E+02 -.681E+00   -.258E+02 -.191E+02 -.901E-01   -.228E-04 -.151E-03 -.219E-03
   -.671E+02 -.233E+02 0.244E+01   0.927E+02 0.436E+02 -.200E+01   -.256E+02 -.203E+02 -.435E+00   -.510E-04 -.118E-03 -.528E-03
   -.743E+02 -.193E+02 0.983E+01   0.100E+03 0.374E+02 -.104E+02   -.262E+02 -.181E+02 0.524E+00   -.601E-04 0.147E-03 0.254E-03
   0.666E+02 0.234E+02 0.261E+01   -.926E+02 -.420E+02 -.268E+01   0.260E+02 0.187E+02 0.718E-01   -.101E-03 -.821E-04 0.344E-03
   0.783E+02 0.171E+02 -.267E+01   -.102E+03 -.384E+02 0.229E+01   0.240E+02 0.213E+02 0.381E+00   -.203E-03 0.631E-04 0.167E-03
   0.615E+02 0.239E+02 -.365E+00   -.872E+02 -.431E+02 0.742E+00   0.257E+02 0.192E+02 -.376E+00   -.431E-04 -.624E-04 -.368E-03
   0.521E+02 -.410E+02 -.115E+01   -.816E+02 0.537E+02 0.130E+01   0.295E+02 -.127E+02 -.148E+00   -.530E-04 -.240E-03 -.254E-03
   0.534E+02 -.388E+02 0.226E+01   -.833E+02 0.514E+02 -.255E+01   0.299E+02 -.126E+02 0.290E+00   0.123E-04 -.160E-04 0.788E-04
   0.515E+02 -.414E+02 -.149E+00   -.805E+02 0.551E+02 0.105E+01   0.290E+02 -.137E+02 -.903E+00   0.104E-03 -.280E-03 0.102E-03
   -.512E+02 0.450E+02 0.143E+01   0.803E+02 -.579E+02 -.197E+01   -.291E+02 0.129E+02 0.540E+00   -.431E-04 -.246E-03 0.152E-03
   -.558E+02 0.224E+02 -.813E+01   0.861E+02 -.340E+02 0.807E+01   -.303E+02 0.116E+02 0.583E-01   -.173E-04 0.131E-03 0.192E-03
   -.517E+02 0.437E+02 0.164E+01   0.812E+02 -.563E+02 -.155E+01   -.295E+02 0.126E+02 -.924E-01   -.175E-04 -.266E-04 -.204E-03
   0.108E+02 0.665E+02 0.232E+00   -.701E+01 -.984E+02 -.136E+00   -.378E+01 0.319E+02 -.960E-01   -.106E-03 -.108E-03 -.142E-03
   -.598E+01 0.659E+02 -.513E+01   0.114E+02 -.982E+02 0.607E+01   -.544E+01 0.323E+02 -.943E+00   0.500E-04 -.141E-03 -.146E-03
   0.178E+02 0.700E+02 -.432E+01   -.146E+02 -.102E+03 0.535E+01   -.317E+01 0.317E+02 -.104E+01   0.278E-03 -.188E-04 0.235E-03
   -.925E+01 -.682E+02 -.190E+01   0.561E+01 0.100E+03 0.201E+01   0.364E+01 -.319E+02 -.107E+00   -.208E-03 -.260E-03 0.454E-04
   0.125E+02 -.575E+02 -.322E+01   -.192E+02 0.888E+02 0.280E+01   0.675E+01 -.313E+02 0.424E+00   0.179E-03 0.769E-04 0.109E-03
   -.946E+01 -.669E+02 0.346E+01   0.559E+01 0.988E+02 -.349E+01   0.387E+01 -.319E+02 0.352E-01   -.299E-05 -.340E-04 -.320E-03
   -.858E+02 0.131E+02 0.225E+01   0.114E+03 0.175E+01 -.292E+01   -.285E+02 -.148E+02 0.671E+00   -.147E-03 -.196E-03 -.138E-03
   -.786E+02 0.679E+01 0.194E+02   0.106E+03 0.892E+01 -.226E+02   -.275E+02 -.157E+02 0.323E+01   0.278E-03 -.191E-03 -.820E-04
   -.874E+02 0.125E+02 -.360E+01   0.116E+03 0.236E+01 0.364E+01   -.289E+02 -.148E+02 -.481E-01   0.112E-03 0.116E-03 0.426E-03
   0.840E+02 -.137E+02 0.265E+01   -.112E+03 -.120E+01 -.335E+01   0.285E+02 0.149E+02 0.697E+00   -.168E-03 -.303E-03 -.808E-04
   0.703E+02 0.679E+01 -.427E+00   -.970E+02 -.233E+02 0.367E+00   0.268E+02 0.165E+02 0.637E-01   0.803E-03 -.557E-04 -.979E-03
   0.854E+02 -.127E+02 0.708E+01   -.114E+03 -.211E+01 -.790E+01   0.283E+02 0.149E+02 0.818E+00   -.129E-04 -.124E-03 -.276E-03
   0.321E+02 -.810E+02 0.460E+01   -.591E+02 0.982E+02 -.554E+01   0.270E+02 -.172E+02 0.939E+00   -.182E-03 -.141E-03 -.133E-03
   0.415E+02 -.735E+02 0.890E+01   -.692E+02 0.899E+02 -.114E+02   0.277E+02 -.165E+02 0.247E+01   -.350E-03 0.104E-03 -.280E-03
   0.324E+02 -.847E+02 0.561E+01   -.596E+02 0.102E+03 -.655E+01   0.273E+02 -.178E+02 0.938E+00   -.198E-03 -.415E-04 0.601E-03
   -.350E+02 0.834E+02 0.195E+01   0.622E+02 -.101E+03 -.244E+01   -.272E+02 0.176E+02 0.488E+00   -.316E-03 -.672E-04 0.150E-03
   -.568E+02 0.579E+02 -.198E+02   0.850E+02 -.717E+02 0.218E+02   -.282E+02 0.139E+02 -.195E+01   0.175E-04 0.125E-03 -.669E-03
   -.316E+02 0.807E+02 0.249E+01   0.586E+02 -.979E+02 -.259E+01   -.270E+02 0.173E+02 0.103E+00   -.262E-04 -.575E-04 -.369E-03
   0.557E+02 0.674E+02 0.241E+01   -.571E+02 -.995E+02 -.324E+01   0.142E+01 0.321E+02 0.824E+00   -.649E-04 -.159E-03 -.208E-03
   0.574E+02 0.685E+02 0.960E+01   -.594E+02 -.100E+03 -.108E+02   0.193E+01 0.320E+02 0.121E+01   0.112E-03 0.126E-03 -.152E-03
   0.629E+02 0.686E+02 0.102E+02   -.651E+02 -.101E+03 -.118E+02   0.223E+01 0.321E+02 0.158E+01   0.210E-03 -.784E-04 0.657E-03
   -.547E+02 -.672E+02 0.491E+01   0.561E+02 0.992E+02 -.613E+01   -.147E+01 -.320E+02 0.121E+01   -.104E-03 -.158E-03 0.275E-03
   -.450E+02 -.622E+02 -.323E+02   0.457E+02 0.937E+02 0.389E+02   -.761E+00 -.315E+02 -.657E+01   0.448E-03 0.463E-03 -.421E-03
   -.532E+02 -.672E+02 0.103E+01   0.546E+02 0.992E+02 -.903E+00   -.135E+01 -.320E+02 -.123E+00   0.265E-04 -.496E-04 -.336E-03
   -.181E+00 0.190E+00 0.303E+02   0.142E+00 -.719E-01 -.632E+02   0.407E-01 -.118E+00 0.329E+02   -.647E-04 -.444E-04 -.392E-03
   -.214E+02 -.455E+02 0.326E+02   0.328E+02 0.717E+02 -.477E+02   -.114E+02 -.262E+02 0.151E+02   0.472E-03 0.141E-02 -.127E-02
   -.114E+00 0.165E+01 0.490E+02   -.391E+00 -.217E+01 -.815E+02   0.505E+00 0.519E+00 0.324E+02   -.193E-04 -.450E-04 -.130E-03
   0.207E-01 -.237E+01 0.225E+02   0.353E+00 0.346E+01 -.555E+02   -.373E+00 -.109E+01 0.330E+02   -.150E-03 -.144E-03 0.532E-03
   0.297E+02 0.665E+02 -.517E+02   -.415E+02 -.951E+02 0.662E+02   0.118E+02 0.286E+02 -.145E+02   0.100E-02 0.184E-02 0.228E-02
   0.754E-02 0.272E+00 0.301E+02   -.277E+00 -.556E+00 -.629E+02   0.270E+00 0.284E+00 0.328E+02   -.365E-04 -.235E-04 -.180E-03
   0.106E+03 0.452E+02 0.275E+01   -.104E+03 -.460E+02 -.277E+01   -.194E+01 0.817E+00 0.163E-01   0.106E-03 0.442E-04 -.256E-03
   0.114E+03 0.629E+02 0.133E+02   -.112E+03 -.622E+02 -.136E+02   -.273E+01 -.740E+00 0.243E+00   -.172E-03 -.420E-03 -.344E-03
   0.115E+03 0.342E+02 0.428E+02   -.113E+03 -.355E+02 -.412E+02   -.191E+01 0.133E+01 -.159E+01   -.181E-04 0.321E-03 0.493E-03
   -.106E+03 -.447E+02 -.311E+01   0.104E+03 0.455E+02 0.274E+01   0.189E+01 -.837E+00 0.372E+00   0.128E-03 0.969E-04 0.409E-03
   -.123E+03 -.584E+02 -.818E+01   0.120E+03 0.577E+02 0.922E+01   0.305E+01 0.739E+00 -.104E+01   -.441E-03 -.689E-03 0.394E-04
   -.107E+03 -.484E+02 0.111E+02   0.105E+03 0.491E+02 -.106E+02   0.200E+01 -.730E+00 -.446E+00   -.234E-04 -.549E-04 -.506E-03
   -.966E+02 0.703E+02 0.317E+01   0.963E+02 -.682E+02 -.319E+01   0.330E+00 -.211E+01 0.158E-01   0.434E-04 0.285E-04 -.145E-03
   -.100E+03 0.603E+02 0.523E+01   0.994E+02 -.584E+02 -.597E+01   0.100E+01 -.196E+01 0.742E+00   -.844E-04 0.714E-04 -.233E-03
   -.102E+03 0.711E+02 0.265E+02   0.102E+03 -.691E+02 -.256E+02   0.849E-02 -.201E+01 -.955E+00   -.941E-04 -.102E-03 0.495E-03
   0.931E+02 -.757E+02 -.320E+01   -.928E+02 0.735E+02 0.278E+01   -.260E+00 0.214E+01 0.422E+00   0.928E-04 -.520E-04 0.209E-03
   0.110E+03 -.478E+02 -.172E+02   -.108E+03 0.458E+02 0.173E+02   -.224E+01 0.206E+01 -.141E+00   -.311E-04 0.356E-03 -.513E-04
   0.928E+02 -.688E+02 0.116E+02   -.925E+02 0.667E+02 -.112E+02   -.349E+00 0.207E+01 -.420E+00   -.260E-04 -.602E-05 -.265E-03
   -.102E+02 -.118E+03 0.391E+01   0.862E+01 0.117E+03 -.391E+01   0.160E+01 0.132E+01 0.452E-02   0.241E-04 0.944E-04 -.204E-03
   0.203E+02 -.115E+03 -.195E+01   -.206E+02 0.113E+03 0.115E+01   0.329E+00 0.214E+01 0.801E+00   -.319E-03 -.199E-03 -.462E-03
   -.142E+02 -.123E+03 0.287E+02   0.124E+02 0.122E+03 -.279E+02   0.184E+01 0.119E+01 -.743E+00   -.160E-03 -.185E-03 0.644E-03
   0.107E+02 0.118E+03 -.676E+01   -.902E+01 -.116E+03 0.628E+01   -.167E+01 -.137E+01 0.482E+00   0.593E-05 0.447E-04 0.413E-03
   -.544E+02 0.105E+03 -.104E+02   0.535E+02 -.102E+03 0.109E+02   0.934E+00 -.260E+01 -.501E+00   -.171E-03 0.295E-04 0.139E-03
   0.117E+02 0.115E+03 0.120E+02   -.101E+02 -.114E+03 -.115E+02   -.160E+01 -.138E+01 -.487E+00   0.755E-04 0.551E-04 -.316E-03
   -.744E+01 0.333E+01 -.554E+02   0.755E+01 -.336E+01 0.551E+02   -.111E+00 0.215E-01 0.296E+00   -.332E-04 0.170E-03 0.674E-04
   0.125E+01 0.205E+02 -.463E+02   -.998E+00 -.205E+02 0.467E+02   -.257E+00 -.185E-02 -.406E+00   0.509E-03 -.175E-03 0.996E-03
   0.132E+00 0.339E+01 -.489E+02   -.829E-01 -.332E+01 0.492E+02   -.484E-01 -.702E-01 -.287E+00   0.521E-04 -.645E-04 -.476E-03
   0.110E+02 0.736E+01 0.444E+02   -.108E+02 -.712E+01 -.449E+02   -.142E+00 -.239E+00 0.590E+00   0.229E-03 -.667E-05 0.214E-03
   0.916E+01 -.139E+02 0.518E+02   -.943E+01 0.138E+02 -.511E+02   0.275E+00 0.728E-01 -.713E+00   0.489E-05 0.178E-03 0.700E-03
   0.108E+01 -.570E+00 0.547E+02   -.103E+01 0.547E+00 -.547E+02   -.452E-01 0.240E-01 0.244E-01   -.565E-04 0.885E-04 -.456E-03
   0.370E+01 -.131E+00 -.621E+02   -.361E+01 0.103E+00 0.618E+02   -.934E-01 0.286E-01 0.323E+00   -.520E-04 0.369E-04 0.176E-03
   0.693E+01 -.190E+02 -.559E+02   -.739E+01 0.188E+02 0.556E+02   0.465E+00 0.198E+00 0.255E+00   0.137E-04 0.217E-03 -.518E-03
   0.222E+01 0.425E+01 -.303E+02   -.211E+01 -.412E+01 0.313E+02   -.110E+00 -.132E+00 -.109E+01   -.107E-03 0.129E-03 -.237E-03
   -.610E+01 0.201E+01 0.438E+02   0.603E+01 -.201E+01 -.444E+02   0.668E-01 -.174E-02 0.564E+00   0.252E-04 0.184E-03 0.199E-03
   -.136E+02 -.834E+01 0.247E+02   0.134E+02 0.777E+01 -.258E+02   0.230E+00 0.568E+00 0.115E+01   0.390E-03 -.532E-04 -.306E-03
   0.328E+01 0.343E+01 0.733E+02   -.316E+01 -.336E+01 -.727E+02   -.123E+00 -.699E-01 -.685E+00   0.740E-04 -.354E-04 0.197E-04
   0.103E+02 0.411E+02 0.106E+01   -.113E+02 -.404E+02 -.956E+00   0.995E+00 -.741E+00 -.104E+00   -.648E-04 -.291E-04 -.105E-03
   0.696E+01 0.348E+02 0.668E+01   -.816E+01 -.344E+02 -.654E+01   0.120E+01 -.393E+00 -.139E+00   0.170E-03 0.365E-04 -.158E-03
   0.110E+02 0.425E+02 -.175E+01   -.121E+02 -.415E+02 0.224E+01   0.104E+01 -.965E+00 -.488E+00   0.155E-03 0.422E-04 0.299E-03
   -.834E+01 -.418E+02 0.185E+01   0.939E+01 0.410E+02 -.193E+01   -.105E+01 0.837E+00 0.815E-01   -.917E-04 -.877E-04 0.789E-04
   -.141E+02 -.322E+02 -.266E+01   0.159E+02 0.312E+02 0.261E+01   -.173E+01 0.106E+01 0.520E-01   0.448E-03 0.877E-04 -.968E-04
   -.861E+01 -.416E+02 0.344E+01   0.967E+01 0.409E+02 -.313E+01   -.107E+01 0.760E+00 -.300E+00   0.130E-04 -.551E-04 -.254E-03
   -.412E+02 -.131E+02 0.181E+01   0.411E+02 0.118E+02 -.171E+01   0.154E+00 0.130E+01 -.101E+00   -.152E-04 -.801E-04 -.147E-03
   -.436E+02 -.612E+01 0.613E+01   0.436E+02 0.521E+01 -.631E+01   -.536E-02 0.906E+00 0.174E+00   -.278E-03 -.369E-04 -.320E-03
   -.460E+02 -.177E+02 0.526E+00   0.455E+02 0.162E+02 0.122E+00   0.566E+00 0.149E+01 -.647E+00   -.214E-04 0.691E-04 0.265E-03
   0.426E+02 0.142E+02 0.394E+01   -.422E+02 -.130E+02 -.411E+01   -.349E+00 -.126E+01 0.173E+00   -.105E-03 -.442E-04 0.210E-03
   0.466E+02 0.678E+00 -.733E+01   -.466E+02 0.131E+01 0.709E+01   -.191E-02 -.199E+01 0.234E+00   -.292E-03 0.189E-04 -.523E-04
   0.402E+02 0.121E+02 0.303E+01   -.401E+02 -.108E+02 -.275E+01   -.127E+00 -.128E+01 -.278E+00   -.131E-04 -.434E-04 -.257E-03
   0.316E+02 -.284E+02 0.459E+00   -.305E+02 0.289E+02 -.360E+00   -.113E+01 -.505E+00 -.983E-01   -.521E-04 -.974E-04 -.150E-03
   0.248E+02 -.236E+02 -.572E+00   -.243E+02 0.243E+02 -.310E+00   -.492E+00 -.694E+00 0.881E+00   0.364E-04 0.179E-04 0.383E-04
   0.325E+02 -.276E+02 0.398E+01   -.314E+02 0.280E+02 -.337E+01   -.114E+01 -.395E+00 -.607E+00   0.255E-04 -.838E-04 0.240E-03
   -.310E+02 0.280E+02 0.103E+00   0.297E+02 -.286E+02 -.263E+00   0.124E+01 0.551E+00 0.159E+00   -.276E-04 -.131E-03 0.119E-03
   -.166E+02 0.179E+02 -.169E+02   0.163E+02 -.182E+02 0.152E+02   0.281E+00 0.216E+00 0.174E+01   0.664E-04 0.149E-03 0.191E-03
   -.305E+02 0.295E+02 0.318E+01   0.294E+02 -.301E+02 -.278E+01   0.115E+01 0.534E+00 -.396E+00   -.142E-04 0.160E-04 -.179E-03
   0.858E+00 0.112E+01 -.780E+02   -.947E+00 -.136E+01 0.858E+02   0.900E-01 0.243E+00 -.783E+01   -.119E-04 -.109E-04 0.397E-04
   -.126E+02 -.216E+02 -.338E+02   0.147E+02 0.268E+02 0.371E+02   -.213E+01 -.513E+01 -.336E+01   0.127E-04 0.189E-04 0.566E-04
   -.343E+00 -.390E+00 -.755E+02   0.396E+00 0.452E+00 0.834E+02   -.525E-01 -.616E-01 -.785E+01   -.116E-05 0.700E-05 -.422E-04
   -.348E-01 0.335E+00 -.749E+02   0.374E-01 -.362E+00 0.828E+02   -.199E-02 0.282E-01 -.786E+01   -.451E-05 0.303E-05 -.584E-05
   -.175E+01 -.668E+01 0.504E+02   0.191E+01 0.727E+01 -.570E+02   -.171E+00 -.596E+00 0.656E+01   0.483E-04 0.124E-03 -.191E-03
   -.824E+00 -.459E+00 -.712E+02   0.918E+00 0.542E+00 0.791E+02   -.946E-01 -.836E-01 -.787E+01   -.725E-05 -.735E-05 -.816E-06
   0.199E+02 0.417E+02 -.313E+02   -.226E+02 -.480E+02 0.346E+02   0.271E+01 0.631E+01 -.334E+01   -.263E-04 -.740E-05 -.118E-03
 -----------------------------------------------------------------------------------------------
   -.665E-01 -.139E+01 -.979E+02   0.156E-12 -.398E-12 0.767E-12   0.702E-01 0.139E+01 0.979E+02   -.100E-02 -.716E-03 -.212E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84670      0.68389      0.43362         0.000762      0.000932      0.000134
      2.71530      0.59531      7.40963         0.000001     -0.000007      0.000604
      2.89165      0.69326     14.24784        -0.000891     -0.000904      0.001026
      1.87604      7.54639      6.39598         0.002152      0.000591      0.000366
      2.00053      7.58587     13.28802         0.000806     -0.000766      0.000056
      1.86926      7.54982     20.22229        -0.000007      0.000427      0.000544
      7.55166      2.11015      0.43922         0.001027      0.000737      0.000175
      7.63219      2.08200      7.38783         0.002622     -0.000786      0.000110
      7.49153      2.10783     14.27091         0.000973     -0.000746      0.001106
     -2.65480      6.12174      6.36897         0.000257      0.000837     -0.000563
     -2.85516      6.21985     13.25886        -0.002481      0.001943      0.000167
     -2.70294      6.13308     20.21477         0.000172      0.000771     -0.000323
      3.94456      5.47426      0.44178         0.000111      0.001439      0.000564
      3.97626      5.54904      7.38085        -0.000316     -0.003060     -0.000218
      3.95383      5.47853     14.28850        -0.000855     -0.000019      0.001591
      0.82737      2.88219      6.41893         0.000720      0.001337      0.001302
      0.77737      2.41803     13.06531        -0.000556     -0.004482     -0.002813
      0.82461      2.83749     20.20008         0.000592      0.000298      0.000023
      1.94292      7.59955      3.89702         0.000924      0.000644     -0.001069
      1.96285      7.54817     10.79449        -0.004339     -0.003580     -0.000295
      1.94761      7.58845     17.72401         0.000354      0.000449      0.000471
      2.90745      0.72630      2.93551         0.000923      0.000683     -0.000221
      2.96207      0.74799      9.88873         0.000247     -0.000895     -0.000733
      2.87851      0.72713     16.75282         0.001095      0.000541     -0.000003
     -2.73961      6.14666      3.87295         0.002238      0.000819     -0.000437
     -2.72620      6.12379     10.77538         0.001823     -0.002537      0.000121
     -2.75036      6.13883     17.71224         0.000305      0.000337      0.000456
      7.46793      2.15284      2.93939         0.000352      0.001590      0.000460
      7.37040      2.22487      9.86238        -0.000019      0.000977     -0.000659
      7.47466      2.18384     16.76819        -0.001454      0.001735     -0.000247
      0.82868      2.76959      3.91300         0.000316      0.000249     -0.000160
      0.86329      3.00917     10.65415         0.000469      0.001376     -0.001316
      0.82702      2.82974     17.69444        -0.000288      0.000816      0.000157
      3.95577      5.38579      2.94275         0.000718      0.001257     -0.000446
      3.94401      5.44959      9.88258        -0.000483      0.001215     -0.002381
      3.94187      5.31774     16.78374        -0.000354     -0.000099      0.000225
     -0.83869      4.02227      1.68624         0.000318      0.000688     -0.000246
     -0.89354      4.07908      8.60652         0.000938      0.002174      0.000528
     -0.81983      4.00100     15.45235         0.000323     -0.001270      0.000410
      5.62377      4.26053      5.13379         0.001701      0.001441     -0.001059
      5.69093      4.17914     12.04458         0.000067      0.000078     -0.000043
      5.62583      4.24352     18.97271         0.000043      0.000294      0.000199
      1.71105      5.52292      1.69415         0.000577      0.000993      0.000364
      1.72197      5.56357      8.60139        -0.002533      0.000956     -0.000906
      1.71252      5.55408     15.52439        -0.000011      0.001098      0.000719
      3.06086      2.72663      5.15655        -0.001615      0.002211     -0.000127
      3.06969      2.69658     11.99146        -0.002126     -0.000866     -0.000731
      3.06446      2.74582     18.94838         0.000946      0.000617      0.000004
     -0.85576      6.99424      1.68311         0.000748      0.001095     -0.000181
     -0.84729      6.98589      8.63589         0.000925     -0.001095     -0.001166
     -0.87056      6.99484     15.52099        -0.001408     -0.000601      0.000765
      5.65378      1.29126      5.15405         0.001291     -0.000860      0.001273
      5.65522      1.25459     12.03579        -0.000170     -0.001378     -0.000089
      5.63954      1.28178     18.95763        -0.000192      0.000907      0.000806
      5.03014      1.03358      1.64386         0.000724      0.001048      0.000209
      4.98608      1.04421      8.46496        -0.000354     -0.000148     -0.000585
      5.03793      1.02966     15.50042         0.000155     -0.000146     -0.001070
     -0.24609      7.25409      5.10587        -0.000258      0.000740     -0.000014
     -0.16595      7.19369     12.07086         0.001145      0.000727      0.003081
     -0.24631      7.24102     18.91400         0.000151      0.000382      0.000452
      6.15244      3.83590      1.63334         0.000499      0.000938     -0.000581
      6.12407      3.83932      8.44897         0.001497     -0.000455     -0.000007
      6.15449      3.86858     15.45347        -0.000568      0.000450     -0.001751
     -1.36344      4.41413      5.08960         0.001004      0.000698      0.000295
     -1.34855      4.52518     12.13871        -0.000191     -0.000816      0.002815
     -1.36840      4.43319     18.94340        -0.000162      0.000510      0.001556
      3.15323      3.40212      1.64209         0.000309      0.001081      0.000447
      3.16582      3.44895      8.54752        -0.001349     -0.000569      0.001664
      3.09685      3.39571     15.40669        -0.001348      0.000543     -0.001390
      1.62573      4.85454      5.10035         0.000083      0.000883     -0.000498
      1.60157      4.74715     12.29046        -0.001883     -0.003686      0.004851
      1.61511      4.86348     18.94657        -0.000183      0.000257      0.000763
      4.77846      8.26927      1.91643         0.001071      0.000733      0.000652
      4.71839      8.19062      9.13521        -0.003137     -0.002249      0.006219
      4.76516      8.26525     15.86291        -0.000485      0.000286      0.001593
      4.78204      8.25914      5.36250         0.001095      0.000333      0.000905
      0.05633      0.20067     11.81648        -0.001523     -0.002749     -0.004301
      4.77674      8.26507     19.16375         0.000118      0.000492     -0.000095
      1.19429      2.06837      1.66341         0.000613      0.000638      0.000180
      1.18233      2.04167      8.56281        -0.001441     -0.002087      0.000185
      1.16789      2.01980     15.51303        -0.000473     -0.000530     -0.000511
      3.57773      6.19914      5.10126         0.000788      0.000464      0.000101
      3.55559      6.13096     12.12458        -0.000954     -0.000452     -0.000375
      3.57418      6.19108     18.96723         0.000048      0.000359      0.000034
      2.38692      8.27206      1.66413         0.000785      0.000933     -0.000099
      7.09361      0.02698      8.54373        -0.001279      0.000905      0.001745
      7.18645      0.00926     15.54678         0.000027     -0.000272      0.000159
     -2.38495      8.26971      5.09169         0.000905      0.001032     -0.000277
     -2.18243      8.24425     12.05238        -0.003023      0.000141     -0.000117
     -2.37704      8.27067     18.96046         0.000399      0.000716     -0.000023
      5.97067      6.19827      1.65820         0.000331      0.000883     -0.000070
     -3.43041      6.18062      8.51479         0.001820     -0.001859      0.000471
      5.94167      6.22511     15.53683        -0.000675      0.000557     -0.000080
      8.35844      2.05475      5.09796         0.000326      0.000877      0.000008
      7.98428      2.26127     12.05322        -0.000089     -0.001319      0.000718
      8.35395      2.07164     18.96313         0.000091      0.000602      0.000169
      0.01727      5.51666      6.83732         0.000789     -0.000003      0.000102
      0.00687      5.58005     13.86029        -0.000636     -0.000148      0.001024
      0.00393      5.52462     20.69563         0.000748      0.000980      0.000151
      4.75551      2.79584      6.78636        -0.000094      0.001257      0.000031
      4.74099      2.73379     13.78423        -0.000924     -0.000317     -0.000238
      4.77188      2.75139     20.66594        -0.000134      0.000876      0.000173
      4.78232      2.75667      3.38219         0.000853      0.000914      0.000056
      4.75792      2.74625     10.25568         0.000059     -0.001047      0.000720
      4.77508      2.78503     17.25561         0.000416      0.000069     -0.000126
     -0.00267      5.51923      3.37155         0.000181      0.001590     -0.000268
      0.05013      5.45127     10.31141        -0.000400      0.001289      0.000981
     -0.00344      5.49243     17.24648        -0.000296      0.000041      0.000320
      3.67757      0.25197      1.67328        -0.000151      0.001288      0.000149
      3.65458      0.23687      8.59287         0.001047      0.000124      0.000653
      3.68190      0.25661     15.51801        -0.001264     -0.000614      0.000048
      1.10909      8.03041      5.13254         0.000727      0.002799     -0.000233
      1.17126      8.00141     12.04663         0.000221     -0.000553     -0.001418
      1.10610      8.02325     18.95737         0.000315     -0.000099      0.000558
      7.50382      3.05233      1.67351         0.000170      0.000493      0.000181
      7.48228      3.07820      8.56535        -0.002099     -0.002797      0.000554
      7.49120      3.06672     15.49890        -0.000535     -0.001275      0.001232
     -2.70477      5.21156      5.10947        -0.001289     -0.000727      0.000535
     -2.73602      5.25261     12.05453        -0.001121     -0.001200     -0.001447
     -2.72050      5.21634     18.96422         0.000498      0.000996     -0.000223
      3.15625      4.96419      1.67954         0.000851      0.000413      0.000310
      3.16967      5.01228      8.59173         0.004278     -0.000086      0.000007
      3.14036      4.95352     15.50922         0.000128      0.000099     -0.000872
      1.61593      3.29246      5.14244         0.002554     -0.000262     -0.001096
      1.60975      3.21582     11.99470         0.001969     -0.000080      0.002838
      1.61713      3.30035     18.95073        -0.000866      0.000411     -0.000204
      4.77091      8.22881      6.33981         0.000526      0.000539      0.000005
      0.39338      1.02769     12.30942        -0.002122     -0.002999     -0.005275
     -4.76852      8.27293     20.14253         0.000121      0.000225     -0.000163
      4.77886      8.26566      2.89471         0.000623      0.000789      0.000017
      0.09440      0.31865     10.80071        -0.003721     -0.006375     -0.008271
     -4.77469      8.27617     16.84238        -0.000298      0.000041      0.002255
      4.37061      7.37305      9.56169        -0.003469     -0.008118     -0.008786
 -----------------------------------------------------------------------------------
    total drift:                                0.002758     -0.002219     -0.004370


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70649432 eV

  energy  without entropy=     -941.70649432  energy(sigma->0) =     -941.70649432
 
 d Force = 0.1420643E-02[ 0.113E-02, 0.171E-02]  d Energy = 0.1412020E-02 0.862E-05
 d Force = 0.3010022E+00[ 0.305E+00, 0.297E+00]  d Ewald  = 0.3010847E+00-0.824E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.57239     -4.52043     -0.33045
     -4.52043    -51.73406      0.00802
     -0.33045      0.00802    -49.84600
  FORCES: max atom, RMS     0.012456    0.002546
  FORCE total and by dimension    0.029360    0.008786
  Stress total and by dimension   86.956317   51.734064
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.416E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.5662
 eigenvalue spectrum of G is  8.5662


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61459.55 KBytes
  max/ min on nodes  :       5760.57       4792.30

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.29: real time   14.38


----------------------------------------- Iteration   48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.65

 eigenvalue-minimisations  :  4302
 total energy-change (2. order) : 0.2222749E-03  (-0.6268691E-02)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8842174 magnetization 

 Broyden mixing:
  rms(total) = 0.52842E-02    rms(broyden)= 0.52511E-02
  rms(prec ) = 0.53747E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.28041618
  -Hartree energ DENC   =    -17320.19353060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94108673
  PAW double counting   =    101775.20555815  -101771.76521706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.68215349
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70627198 eV

  energy without entropy =     -941.70627198  energy(sigma->0) =     -941.70627198


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1392525E-03  (-0.1562266E-03)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8841903 magnetization 

 Broyden mixing:
  rms(total) = 0.24246E-02    rms(broyden)= 0.24162E-02
  rms(prec ) = 0.25310E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9383
  0.9383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.28041618
  -Hartree energ DENC   =    -17320.21016829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94219775
  PAW double counting   =    101776.73725967  -101773.29695258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66673208
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70641123 eV

  energy without entropy =     -941.70641123  energy(sigma->0) =     -941.70641123


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  4596
 total energy-change (2. order) : 0.9716183E-05  (-0.4451001E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8841894 magnetization 

 Broyden mixing:
  rms(total) = 0.15467E-02    rms(broyden)= 0.15456E-02
  rms(prec ) = 0.16188E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6484
  1.0345  2.2623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.28041618
  -Hartree energ DENC   =    -17320.21389479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94236209
  PAW double counting   =    101777.01030714  -101773.57013569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66302456
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70640152 eV

  energy without entropy =     -941.70640152  energy(sigma->0) =     -941.70640152


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.65: real time    0.65
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.05: real time    1.06

 eigenvalue-minimisations  :  3711
 total energy-change (2. order) : 0.2554661E-05  (-0.3126245E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8842126 magnetization 

 Broyden mixing:
  rms(total) = 0.52627E-03    rms(broyden)= 0.52566E-03
  rms(prec ) = 0.55809E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3369
  2.2033  0.9036  0.9036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.28041618
  -Hartree energ DENC   =    -17320.21599369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94236017
  PAW double counting   =    101777.44414360  -101774.00410597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66078736
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70639896 eV

  energy without entropy =     -941.70639896  energy(sigma->0) =     -941.70639896


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.46: real time    0.46
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.82: real time    0.83

 eigenvalue-minimisations  :  2501
 total energy-change (2. order) : 0.8268689E-06  (-0.1283447E-06)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8842126 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.28041618
  -Hartree energ DENC   =    -17320.21660929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94241137
  PAW double counting   =    101777.48167173  -101774.04165026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.66020598
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70639814 eV

  energy without entropy =     -941.70639814  energy(sigma->0) =     -941.70639814


--------------------------------------------------------------------------------------------------------




 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 -71.2516       2 -71.6421       3 -71.5768       4 -71.3784       5 -71.7980
       6 -71.2403       7 -71.2384       8 -71.6271       9 -71.6111      10 -71.4195
      11 -71.7435      12 -71.2558      13 -71.2531      14 -71.5276      15 -71.5873
      16 -71.3843      17 -72.0664      18 -71.2379      19 -71.3372      20 -71.8026
      21 -71.3046      22 -71.2387      23 -71.6530      24 -71.4476      25 -71.3532
      26 -71.7158      27 -71.3144      28 -71.2275      29 -71.7174      30 -71.4326
      31 -71.3383      32 -71.7404      33 -71.3161      34 -71.2412      35 -71.7363
      36 -71.4493      37 -71.4659      38 -71.8178      39 -71.7850      40 -71.6180
      41 -72.0365      42 -71.5166      43 -71.4720      44 -71.7543      45 -71.7441
      46 -71.6247      47 -71.9600      48 -71.5119      49 -71.4715      50 -71.8232
      51 -71.7725      52 -71.5931      53 -72.1155      54 -71.4995      55 -71.4478
      56 -71.8770      57 -71.7094      58 -71.5659      59 -72.1242      60 -71.4858
      61 -71.4414      62 -71.8339      63 -71.6991      64 -71.5642      65 -72.0413
      66 -71.4966      67 -71.4527      68 -71.7825      69 -71.7343      70 -71.5798
      71 -72.0360      72 -71.4909      73 -70.9222      74 -71.5012      75 -71.0872
      76 -71.0901      77 -73.3838      78 -70.9732      79 -44.3504      80 -44.9540
      81 -44.6968      82 -44.4531      83 -45.2539      84 -44.3780      85 -44.3184
      86 -44.7495      87 -44.5235      88 -44.4655      89 -44.9480      90 -44.3799
      91 -44.3206      92 -44.8355      93 -44.5357      94 -44.4535      95 -45.0722
      96 -44.3681      97 -44.8653      98 -44.8862      99 -44.6454     100 -44.7200
     101 -45.0338     102 -44.5654     103 -44.7154     104 -45.0831     105 -44.8130
     106 -44.6202     107 -45.0537     108 -44.7253     109 -86.2866     110 -86.6781
     111 -86.5525     112 -86.4023     113 -86.8783     114 -86.3190     115 -86.2807
     116 -86.6733     117 -86.5635     118 -86.4216     119 -86.8094     120 -86.3303
     121 -86.2896     122 -86.6442     123 -86.5615     124 -86.4196     125 -86.8913
     126 -86.3264     127 -35.8468     128 -36.7134     129 -35.6916     130 -35.6492
     131 -36.1874     132 -35.7124     133 -36.2120
 
 
 
 E-fermi :   2.2553     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3674      2.00000
      2     -36.2168      2.00000
      3     -36.1940      2.00000
      4     -36.1662      2.00000
      5     -36.1491      2.00000
      6     -36.0875      2.00000
      7     -36.0663      2.00000
      8     -36.0207      2.00000
      9     -35.9740      2.00000
     10     -35.9593      2.00000
     11     -35.9220      2.00000
     12     -35.8772      2.00000
     13     -35.8534      2.00000
     14     -35.8436      2.00000
     15     -35.8227      2.00000
     16     -35.8153      2.00000
     17     -35.7597      2.00000
     18     -35.7364      2.00000
     19     -35.6848      2.00000
     20     -35.6615      2.00000
     21     -35.6499      2.00000
     22     -35.5896      2.00000
     23     -35.5784      2.00000
     24     -35.5767      2.00000
     25     -35.5047      2.00000
     26     -35.5020      2.00000
     27     -35.4927      2.00000
     28     -35.4729      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6262      2.00000
     32     -18.5456      2.00000
     33     -18.5308      2.00000
     34     -18.4084      2.00000
     35     -18.3709      2.00000
     36     -18.2972      2.00000
     37     -18.2748      2.00000
     38     -18.2340      2.00000
     39     -18.2334      2.00000
     40     -18.1525      2.00000
     41     -18.1338      2.00000
     42     -18.0889      2.00000
     43     -18.0759      2.00000
     44     -18.0669      2.00000
     45     -18.0109      2.00000
     46     -18.0046      2.00000
     47     -17.9806      2.00000
     48     -17.8989      2.00000
     49     -17.8956      2.00000
     50     -17.6691      2.00000
     51     -17.5600      2.00000
     52     -17.5160      2.00000
     53     -17.5029      2.00000
     54     -17.4729      2.00000
     55     -17.4296      2.00000
     56     -17.4099      2.00000
     57     -17.3947      2.00000
     58     -17.3586      2.00000
     59     -17.3414      2.00000
     60     -17.3190      2.00000
     61     -17.2981      2.00000
     62     -17.2948      2.00000
     63     -17.2823      2.00000
     64     -17.2637      2.00000
     65     -17.2431      2.00000
     66     -17.2364      2.00000
     67     -17.1966      2.00000
     68     -17.1808      2.00000
     69     -17.1740      2.00000
     70     -17.1635      2.00000
     71     -17.1569      2.00000
     72     -17.1504      2.00000
     73     -17.1415      2.00000
     74     -17.1340      2.00000
     75     -17.1191      2.00000
     76     -17.1040      2.00000
     77     -17.0875      2.00000
     78     -17.0800      2.00000
     79     -17.0616      2.00000
     80     -17.0566      2.00000
     81     -17.0519      2.00000
     82     -17.0290      2.00000
     83     -17.0125      2.00000
     84     -17.0111      2.00000
     85     -17.0073      2.00000
     86     -16.9885      2.00000
     87     -16.9803      2.00000
     88     -16.9777      2.00000
     89     -16.9656      2.00000
     90     -16.9634      2.00000
     91     -16.9560      2.00000
     92     -16.9458      2.00000
     93     -16.9409      2.00000
     94     -16.9298      2.00000
     95     -16.9126      2.00000
     96     -16.9030      2.00000
     97     -16.8854      2.00000
     98     -16.8782      2.00000
     99     -16.8715      2.00000
    100     -16.8590      2.00000
    101     -16.8461      2.00000
    102     -16.8426      2.00000
    103     -16.8314      2.00000
    104     -16.8278      2.00000
    105     -16.8183      2.00000
    106     -16.8107      2.00000
    107     -16.8024      2.00000
    108     -16.7892      2.00000
    109     -16.7811      2.00000
    110     -16.7580      2.00000
    111     -16.7492      2.00000
    112     -16.7390      2.00000
    113     -16.7176      2.00000
    114     -16.7156      2.00000
    115     -16.7136      2.00000
    116     -16.7080      2.00000
    117     -16.6937      2.00000
    118     -16.6913      2.00000
    119     -16.6744      2.00000
    120     -16.6616      2.00000
    121     -16.6468      2.00000
    122     -16.6335      2.00000
    123     -16.6134      2.00000
    124     -16.6081      2.00000
    125     -16.6021      2.00000
    126     -16.5897      2.00000
    127     -16.5798      2.00000
    128     -16.5762      2.00000
    129     -16.5560      2.00000
    130     -16.5541      2.00000
    131     -16.5405      2.00000
    132     -16.5026      2.00000
    133     -16.5005      2.00000
    134     -16.4689      2.00000
    135     -16.4313      2.00000
    136     -16.4309      2.00000
    137     -16.4132      2.00000
    138     -16.3660      2.00000
    139     -16.3571      2.00000
    140     -15.7474      2.00000
    141     -15.6791      2.00000
    142     -15.6674      2.00000
    143     -15.6344      2.00000
    144     -15.5580      2.00000
    145     -15.5015      2.00000
    146     -15.4704      2.00000
    147     -15.4628      2.00000
    148     -15.4400      2.00000
    149     -15.4343      2.00000
    150     -15.4146      2.00000
    151     -15.3832      2.00000
    152     -15.3510      2.00000
    153     -15.3485      2.00000
    154     -15.3463      2.00000
    155     -15.3341      2.00000
    156     -15.3275      2.00000
    157     -15.2937      2.00000
    158     -15.2746      2.00000
    159     -15.2674      2.00000
    160     -15.2388      2.00000
    161     -15.2078      2.00000
    162     -15.1939      2.00000
    163     -15.1911      2.00000
    164     -15.1861      2.00000
    165     -15.1835      2.00000
    166     -15.1625      2.00000
    167     -15.1460      2.00000
    168     -15.1343      2.00000
    169     -15.1282      2.00000
    170     -15.1190      2.00000
    171     -15.1033      2.00000
    172     -15.1000      2.00000
    173     -15.0786      2.00000
    174     -15.0706      2.00000
    175     -15.0701      2.00000
    176     -15.0228      2.00000
    177     -15.0072      2.00000
    178     -15.0050      2.00000
    179     -14.9865      2.00000
    180     -14.9768      2.00000
    181     -14.9724      2.00000
    182     -14.9434      2.00000
    183     -14.9388      2.00000
    184     -14.9331      2.00000
    185     -14.9292      2.00000
    186     -14.9038      2.00000
    187     -14.8796      2.00000
    188     -14.8726      2.00000
    189     -14.8418      2.00000
    190     -14.8392      2.00000
    191     -14.8373      2.00000
    192     -14.7767      2.00000
    193     -14.7722      2.00000
    194     -14.7564      2.00000
    195     -14.6569      2.00000
    196     -14.6422      2.00000
    197     -14.5368      2.00000
    198     -14.4703      2.00000
    199      -6.1794      2.00000
    200      -5.4851      2.00000
    201      -5.2165      2.00000
    202      -5.1759      2.00000
    203      -5.1603      2.00000
    204      -5.1035      2.00000
    205      -5.0182      2.00000
    206      -4.9991      2.00000
    207      -4.9581      2.00000
    208      -4.9090      2.00000
    209      -4.8968      2.00000
    210      -4.8268      2.00000
    211      -4.7778      2.00000
    212      -4.7628      2.00000
    213      -4.6777      2.00000
    214      -4.6711      2.00000
    215      -4.6573      2.00000
    216      -4.6037      2.00000
    217      -4.6026      2.00000
    218      -3.3566      2.00000
    219      -3.3205      2.00000
    220      -3.2790      2.00000
    221      -3.2414      2.00000
    222      -3.1509      2.00000
    223      -3.1005      2.00000
    224      -3.0840      2.00000
    225      -3.0524      2.00000
    226      -3.0511      2.00000
    227      -2.9808      2.00000
    228      -2.9663      2.00000
    229      -2.9557      2.00000
    230      -2.9280      2.00000
    231      -2.9174      2.00000
    232      -2.8973      2.00000
    233      -2.8760      2.00000
    234      -2.8579      2.00000
    235      -2.8525      2.00000
    236      -2.8349      2.00000
    237      -2.8109      2.00000
    238      -2.7972      2.00000
    239      -2.7837      2.00000
    240      -2.7754      2.00000
    241      -2.7658      2.00000
    242      -2.7520      2.00000
    243      -2.7282      2.00000
    244      -2.7116      2.00000
    245      -2.6756      2.00000
    246      -2.6601      2.00000
    247      -2.6443      2.00000
    248      -2.6382      2.00000
    249      -2.6269      2.00000
    250      -2.6178      2.00000
    251      -2.5992      2.00000
    252      -2.5936      2.00000
    253      -2.5507      2.00000
    254      -2.5266      2.00000
    255      -2.5151      2.00000
    256      -2.5126      2.00000
    257      -2.4943      2.00000
    258      -2.4745      2.00000
    259      -2.4626      2.00000
    260      -2.4535      2.00000
    261      -2.3991      2.00000
    262      -2.3840      2.00000
    263      -2.3705      2.00000
    264      -2.3586      2.00000
    265      -2.3524      2.00000
    266      -2.3221      2.00000
    267      -2.3069      2.00000
    268      -2.2941      2.00000
    269      -2.2873      2.00000
    270      -2.2090      2.00000
    271      -2.2040      2.00000
    272      -2.1987      2.00000
    273      -2.1784      2.00000
    274      -2.1747      2.00000
    275      -2.1727      2.00000
    276      -1.9461      2.00000
    277      -1.6396      2.00000
    278      -1.3344      2.00000
    279      -1.2544      2.00000
    280      -1.2395      2.00000
    281      -1.0776      2.00000
    282      -1.0621      2.00000
    283      -1.0093      2.00000
    284      -0.9562      2.00000
    285      -0.9201      2.00000
    286      -0.9150      2.00000
    287      -0.8838      2.00000
    288      -0.8654      2.00000
    289      -0.8505      2.00000
    290      -0.8260      2.00000
    291      -0.7612      2.00000
    292      -0.7503      2.00000
    293      -0.7174      2.00000
    294      -0.7126      2.00000
    295      -0.6755      2.00000
    296      -0.6498      2.00000
    297      -0.6423      2.00000
    298      -0.6263      2.00000
    299      -0.6084      2.00000
    300      -0.5884      2.00000
    301      -0.5739      2.00000
    302      -0.5648      2.00000
    303      -0.5540      2.00000
    304      -0.5365      2.00000
    305      -0.5185      2.00000
    306      -0.4939      2.00000
    307      -0.4550      2.00000
    308      -0.4367      2.00000
    309      -0.4128      2.00000
    310      -0.4057      2.00000
    311      -0.4014      2.00000
    312      -0.3897      2.00000
    313      -0.3857      2.00000
    314      -0.3759      2.00000
    315      -0.3704      2.00000
    316      -0.3498      2.00000
    317      -0.3212      2.00000
    318      -0.3102      2.00000
    319      -0.2946      2.00000
    320      -0.2834      2.00000
    321      -0.2687      2.00000
    322      -0.2593      2.00000
    323      -0.2308      2.00000
    324      -0.2265      2.00000
    325      -0.1933      2.00000
    326      -0.1847      2.00000
    327      -0.1361      2.00000
    328      -0.1303      2.00000
    329      -0.1202      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0962      2.00000
    333      -0.0754      2.00000
    334      -0.0622      2.00000
    335      -0.0351      2.00000
    336      -0.0069      2.00000
    337       0.0005      2.00000
    338       0.0222      2.00000
    339       0.0594      2.00000
    340       0.0708      2.00000
    341       0.0900      2.00000
    342       0.1461      2.00000
    343       0.1555      2.00000
    344       0.1631      2.00000
    345       0.1741      2.00000
    346       0.2079      2.00000
    347       0.2204      2.00000
    348       0.2279      2.00000
    349       0.2612      2.00000
    350       0.2654      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2829      2.00000
    354       0.3083      2.00000
    355       0.3605      2.00000
    356       0.3665      2.00000
    357       0.3733      2.00000
    358       0.3901      2.00000
    359       0.3998      2.00000
    360       0.4309      2.00000
    361       0.4380      2.00000
    362       0.4447      2.00000
    363       0.5063      2.00000
    364       0.5100      2.00000
    365       0.5557      2.00000
    366       0.6333      2.00000
    367       0.6362      2.00000
    368       0.7340      2.00000
    369       0.7666      2.00000
    370       0.7884      2.00000
    371       0.8868      2.00000
    372       0.9090      2.00000
    373       0.9277      2.00000
    374       0.9801      2.00000
    375       0.9985      2.00000
    376       1.0069      2.00000
    377       1.0268      2.00000
    378       1.0338      2.00000
    379       1.0632      2.00000
    380       1.0641      2.00000
    381       1.0904      2.00000
    382       1.1106      2.00000
    383       1.1334      2.00000
    384       1.1546      2.00000
    385       1.1656      2.00000
    386       1.1725      2.00000
    387       1.1882      2.00000
    388       1.1979      2.00000
    389       1.2067      2.00000
    390       1.2290      2.00000
    391       1.2482      2.00000
    392       1.2780      2.00000
    393       1.2815      2.00000
    394       1.3011      2.00000
    395       1.3054      2.00000
    396       1.3086      2.00000
    397       1.3293      2.00000
    398       1.3600      2.00000
    399       1.3967      2.00000
    400       1.4106      2.00000
    401       1.4252      2.00000
    402       1.4374      2.00000
    403       1.4466      2.00000
    404       1.4672      2.00000
    405       1.4696      2.00000
    406       1.4757      2.00000
    407       1.4965      2.00000
    408       1.5106      2.00000
    409       1.5199      2.00000
    410       1.5572      2.00000
    411       1.5644      2.00000
    412       1.5741      2.00000
    413       1.6011      2.00000
    414       1.6104      2.00000
    415       1.6195      2.00000
    416       1.6378      2.00000
    417       1.6577      2.00000
    418       1.6861      2.00000
    419       1.7044      2.00000
    420       1.7222      2.00000
    421       1.7257      2.00000
    422       1.7558      2.00000
    423       1.7616      2.00000
    424       1.8232      2.00000
    425       1.8299      2.00000
    426       1.8431      2.00000
    427       1.8980      2.00000
    428       1.8991      2.00000
    429       1.9255      2.00000
    430       1.9745      2.00000
    431       1.9812      2.00000
    432       1.9944      2.00000
    433       7.0335      0.00000
    434       7.6773      0.00000
    435       7.7383      0.00000
    436       8.1230      0.00000
    437       8.1589      0.00000
    438       8.2553      0.00000
    439       8.3498      0.00000
    440       8.4147      0.00000
    441       8.4315      0.00000
    442       8.4867      0.00000
    443       8.5138      0.00000
    444       8.5555      0.00000
    445       8.5668      0.00000
    446       8.5933      0.00000
    447       8.6101      0.00000
    448       8.6442      0.00000
    449       8.7002      0.00000
    450       8.7088      0.00000
    451       8.7348      0.00000
    452       8.7508      0.00000
    453       8.7719      0.00000
    454       8.8056      0.00000
    455       8.8401      0.00000
    456       8.8560      0.00000
    457       8.8819      0.00000
    458       8.8913      0.00000
    459       8.9223      0.00000
    460       8.9289      0.00000
    461       8.9334      0.00000
    462       8.9392      0.00000
    463       8.9642      0.00000
    464       8.9698      0.00000
    465       8.9880      0.00000
    466       8.9968      0.00000
    467       9.0316      0.00000
    468       9.0480      0.00000
    469       9.0727      0.00000
    470       9.1036      0.00000
    471       9.1327      0.00000
    472       9.1767      0.00000
    473       9.1900      0.00000
    474       9.2111      0.00000
    475       9.2153      0.00000
    476       9.2275      0.00000
    477       9.2318      0.00000
    478       9.2601      0.00000
    479       9.2716      0.00000
    480       9.2910      0.00000
    481       9.2967      0.00000
    482       9.3043      0.00000
    483       9.3132      0.00000
    484       9.3275      0.00000
    485       9.3560      0.00000
    486       9.3802      0.00000
    487       9.3876      0.00000
    488       9.4193      0.00000
    489       9.4296      0.00000
    490       9.4421      0.00000
    491       9.4627      0.00000
    492       9.4665      0.00000
    493       9.4782      0.00000
    494       9.4812      0.00000
    495       9.5051      0.00000
    496       9.5161      0.00000
    497       9.5254      0.00000
    498       9.5533      0.00000
    499       9.5608      0.00000
    500       9.5830      0.00000
    501       9.6130      0.00000
    502       9.6156      0.00000
    503       9.6239      0.00000
    504       9.6372      0.00000
    505       9.6524      0.00000
    506       9.6604      0.00000
    507       9.6753      0.00000
    508       9.6780      0.00000
    509       9.6888      0.00000
    510       9.7168      0.00000
    511       9.7202      0.00000
    512       9.7314      0.00000
    513       9.7605      0.00000
    514       9.7625      0.00000
    515       9.7793      0.00000
    516       9.7961      0.00000
    517       9.8025      0.00000
    518       9.8062      0.00000
    519       9.8288      0.00000
    520       9.8439      0.00000
    521       9.8470      0.00000
    522       9.8659      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3674      2.00000
      2     -36.2167      2.00000
      3     -36.1941      2.00000
      4     -36.1662      2.00000
      5     -36.1491      2.00000
      6     -36.0875      2.00000
      7     -36.0663      2.00000
      8     -36.0207      2.00000
      9     -35.9740      2.00000
     10     -35.9593      2.00000
     11     -35.9220      2.00000
     12     -35.8772      2.00000
     13     -35.8534      2.00000
     14     -35.8436      2.00000
     15     -35.8227      2.00000
     16     -35.8153      2.00000
     17     -35.7597      2.00000
     18     -35.7364      2.00000
     19     -35.6848      2.00000
     20     -35.6615      2.00000
     21     -35.6499      2.00000
     22     -35.5896      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5047      2.00000
     26     -35.5020      2.00000
     27     -35.4927      2.00000
     28     -35.4729      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6550      2.00000
     32     -18.5647      2.00000
     33     -18.4947      2.00000
     34     -18.4369      2.00000
     35     -18.3564      2.00000
     36     -18.3234      2.00000
     37     -18.2700      2.00000
     38     -18.2411      2.00000
     39     -18.2001      2.00000
     40     -18.1623      2.00000
     41     -18.1047      2.00000
     42     -18.0819      2.00000
     43     -18.0624      2.00000
     44     -18.0494      2.00000
     45     -18.0291      2.00000
     46     -18.0068      2.00000
     47     -17.9752      2.00000
     48     -17.9196      2.00000
     49     -17.8668      2.00000
     50     -17.6235      2.00000
     51     -17.5946      2.00000
     52     -17.5039      2.00000
     53     -17.4838      2.00000
     54     -17.4644      2.00000
     55     -17.4478      2.00000
     56     -17.4278      2.00000
     57     -17.3847      2.00000
     58     -17.3618      2.00000
     59     -17.3302      2.00000
     60     -17.3191      2.00000
     61     -17.3112      2.00000
     62     -17.2786      2.00000
     63     -17.2704      2.00000
     64     -17.2554      2.00000
     65     -17.2364      2.00000
     66     -17.2258      2.00000
     67     -17.2122      2.00000
     68     -17.2053      2.00000
     69     -17.1792      2.00000
     70     -17.1639      2.00000
     71     -17.1587      2.00000
     72     -17.1520      2.00000
     73     -17.1432      2.00000
     74     -17.1345      2.00000
     75     -17.1208      2.00000
     76     -17.1165      2.00000
     77     -17.1077      2.00000
     78     -17.0797      2.00000
     79     -17.0675      2.00000
     80     -17.0598      2.00000
     81     -17.0552      2.00000
     82     -17.0338      2.00000
     83     -17.0300      2.00000
     84     -17.0164      2.00000
     85     -17.0040      2.00000
     86     -16.9903      2.00000
     87     -16.9841      2.00000
     88     -16.9804      2.00000
     89     -16.9715      2.00000
     90     -16.9627      2.00000
     91     -16.9523      2.00000
     92     -16.9432      2.00000
     93     -16.9372      2.00000
     94     -16.9294      2.00000
     95     -16.9195      2.00000
     96     -16.9022      2.00000
     97     -16.8909      2.00000
     98     -16.8818      2.00000
     99     -16.8602      2.00000
    100     -16.8479      2.00000
    101     -16.8441      2.00000
    102     -16.8392      2.00000
    103     -16.8376      2.00000
    104     -16.8247      2.00000
    105     -16.8212      2.00000
    106     -16.8107      2.00000
    107     -16.8015      2.00000
    108     -16.7751      2.00000
    109     -16.7697      2.00000
    110     -16.7663      2.00000
    111     -16.7517      2.00000
    112     -16.7422      2.00000
    113     -16.7342      2.00000
    114     -16.7259      2.00000
    115     -16.7187      2.00000
    116     -16.7151      2.00000
    117     -16.7059      2.00000
    118     -16.6833      2.00000
    119     -16.6667      2.00000
    120     -16.6564      2.00000
    121     -16.6317      2.00000
    122     -16.6289      2.00000
    123     -16.6110      2.00000
    124     -16.6069      2.00000
    125     -16.6019      2.00000
    126     -16.5883      2.00000
    127     -16.5855      2.00000
    128     -16.5738      2.00000
    129     -16.5600      2.00000
    130     -16.5513      2.00000
    131     -16.5390      2.00000
    132     -16.5151      2.00000
    133     -16.4877      2.00000
    134     -16.4751      2.00000
    135     -16.4451      2.00000
    136     -16.4164      2.00000
    137     -16.3976      2.00000
    138     -16.3786      2.00000
    139     -16.3606      2.00000
    140     -15.7454      2.00000
    141     -15.6862      2.00000
    142     -15.6702      2.00000
    143     -15.5977      2.00000
    144     -15.5515      2.00000
    145     -15.5134      2.00000
    146     -15.4948      2.00000
    147     -15.4744      2.00000
    148     -15.4334      2.00000
    149     -15.4169      2.00000
    150     -15.4099      2.00000
    151     -15.3920      2.00000
    152     -15.3786      2.00000
    153     -15.3561      2.00000
    154     -15.3384      2.00000
    155     -15.3248      2.00000
    156     -15.3132      2.00000
    157     -15.2870      2.00000
    158     -15.2752      2.00000
    159     -15.2603      2.00000
    160     -15.2377      2.00000
    161     -15.2211      2.00000
    162     -15.2172      2.00000
    163     -15.2012      2.00000
    164     -15.1894      2.00000
    165     -15.1801      2.00000
    166     -15.1571      2.00000
    167     -15.1525      2.00000
    168     -15.1453      2.00000
    169     -15.1289      2.00000
    170     -15.1212      2.00000
    171     -15.0978      2.00000
    172     -15.0818      2.00000
    173     -15.0714      2.00000
    174     -15.0647      2.00000
    175     -15.0607      2.00000
    176     -15.0522      2.00000
    177     -15.0265      2.00000
    178     -15.0137      2.00000
    179     -15.0075      2.00000
    180     -14.9804      2.00000
    181     -14.9658      2.00000
    182     -14.9566      2.00000
    183     -14.9409      2.00000
    184     -14.9278      2.00000
    185     -14.9009      2.00000
    186     -14.8983      2.00000
    187     -14.8773      2.00000
    188     -14.8657      2.00000
    189     -14.8430      2.00000
    190     -14.8385      2.00000
    191     -14.8050      2.00000
    192     -14.7857      2.00000
    193     -14.7692      2.00000
    194     -14.7477      2.00000
    195     -14.6422      2.00000
    196     -14.6323      2.00000
    197     -14.5258      2.00000
    198     -14.4746      2.00000
    199      -6.1902      2.00000
    200      -5.3751      2.00000
    201      -5.2754      2.00000
    202      -5.1889      2.00000
    203      -5.1270      2.00000
    204      -5.0484      2.00000
    205      -5.0300      2.00000
    206      -5.0000      2.00000
    207      -4.9514      2.00000
    208      -4.9144      2.00000
    209      -4.9077      2.00000
    210      -4.8256      2.00000
    211      -4.8028      2.00000
    212      -4.7804      2.00000
    213      -4.7152      2.00000
    214      -4.6850      2.00000
    215      -4.6668      2.00000
    216      -4.6150      2.00000
    217      -4.5473      2.00000
    218      -3.5723      2.00000
    219      -3.4390      2.00000
    220      -3.3322      2.00000
    221      -3.2476      2.00000
    222      -3.1621      2.00000
    223      -3.1505      2.00000
    224      -3.1212      2.00000
    225      -3.1035      2.00000
    226      -3.0725      2.00000
    227      -3.0296      2.00000
    228      -3.0017      2.00000
    229      -2.9777      2.00000
    230      -2.9757      2.00000
    231      -2.9496      2.00000
    232      -2.9211      2.00000
    233      -2.9071      2.00000
    234      -2.8718      2.00000
    235      -2.8450      2.00000
    236      -2.8250      2.00000
    237      -2.8145      2.00000
    238      -2.7996      2.00000
    239      -2.7666      2.00000
    240      -2.7606      2.00000
    241      -2.7519      2.00000
    242      -2.7407      2.00000
    243      -2.7167      2.00000
    244      -2.7045      2.00000
    245      -2.6833      2.00000
    246      -2.6692      2.00000
    247      -2.6473      2.00000
    248      -2.6221      2.00000
    249      -2.6103      2.00000
    250      -2.6028      2.00000
    251      -2.5858      2.00000
    252      -2.5591      2.00000
    253      -2.5436      2.00000
    254      -2.5316      2.00000
    255      -2.5203      2.00000
    256      -2.5158      2.00000
    257      -2.4951      2.00000
    258      -2.4497      2.00000
    259      -2.4296      2.00000
    260      -2.4021      2.00000
    261      -2.3885      2.00000
    262      -2.3836      2.00000
    263      -2.3670      2.00000
    264      -2.3312      2.00000
    265      -2.3069      2.00000
    266      -2.2869      2.00000
    267      -2.2638      2.00000
    268      -2.2431      2.00000
    269      -2.2283      2.00000
    270      -2.2215      2.00000
    271      -2.1800      2.00000
    272      -2.1464      2.00000
    273      -2.1258      2.00000
    274      -2.0993      2.00000
    275      -2.0666      2.00000
    276      -1.9461      2.00000
    277      -1.6334      2.00000
    278      -1.3074      2.00000
    279      -1.1951      2.00000
    280      -1.0787      2.00000
    281      -1.0657      2.00000
    282      -1.0151      2.00000
    283      -0.9712      2.00000
    284      -0.9440      2.00000
    285      -0.9165      2.00000
    286      -0.8670      2.00000
    287      -0.8255      2.00000
    288      -0.8101      2.00000
    289      -0.8079      2.00000
    290      -0.7738      2.00000
    291      -0.7684      2.00000
    292      -0.7421      2.00000
    293      -0.7169      2.00000
    294      -0.7110      2.00000
    295      -0.6759      2.00000
    296      -0.6633      2.00000
    297      -0.6576      2.00000
    298      -0.6308      2.00000
    299      -0.6150      2.00000
    300      -0.6029      2.00000
    301      -0.5887      2.00000
    302      -0.5743      2.00000
    303      -0.5540      2.00000
    304      -0.5280      2.00000
    305      -0.5121      2.00000
    306      -0.4886      2.00000
    307      -0.4834      2.00000
    308      -0.4541      2.00000
    309      -0.4459      2.00000
    310      -0.4230      2.00000
    311      -0.3958      2.00000
    312      -0.3949      2.00000
    313      -0.3689      2.00000
    314      -0.3659      2.00000
    315      -0.3549      2.00000
    316      -0.3294      2.00000
    317      -0.3211      2.00000
    318      -0.3148      2.00000
    319      -0.3053      2.00000
    320      -0.2952      2.00000
    321      -0.2626      2.00000
    322      -0.2442      2.00000
    323      -0.2364      2.00000
    324      -0.2272      2.00000
    325      -0.2177      2.00000
    326      -0.2051      2.00000
    327      -0.1792      2.00000
    328      -0.1587      2.00000
    329      -0.1514      2.00000
    330      -0.1332      2.00000
    331      -0.1268      2.00000
    332      -0.1062      2.00000
    333      -0.0747      2.00000
    334      -0.0607      2.00000
    335      -0.0516      2.00000
    336      -0.0172      2.00000
    337       0.0038      2.00000
    338       0.0123      2.00000
    339       0.0329      2.00000
    340       0.0423      2.00000
    341       0.0528      2.00000
    342       0.0802      2.00000
    343       0.0930      2.00000
    344       0.1122      2.00000
    345       0.1519      2.00000
    346       0.1563      2.00000
    347       0.1961      2.00000
    348       0.2049      2.00000
    349       0.2176      2.00000
    350       0.2306      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2912      2.00000
    354       0.3219      2.00000
    355       0.3273      2.00000
    356       0.3699      2.00000
    357       0.4046      2.00000
    358       0.4138      2.00000
    359       0.4464      2.00000
    360       0.4605      2.00000
    361       0.4760      2.00000
    362       0.5138      2.00000
    363       0.5350      2.00000
    364       0.5715      2.00000
    365       0.6211      2.00000
    366       0.6715      2.00000
    367       0.6900      2.00000
    368       0.7058      2.00000
    369       0.7130      2.00000
    370       0.7400      2.00000
    371       0.8228      2.00000
    372       0.9003      2.00000
    373       0.9163      2.00000
    374       0.9529      2.00000
    375       0.9815      2.00000
    376       0.9848      2.00000
    377       1.0448      2.00000
    378       1.0643      2.00000
    379       1.0669      2.00000
    380       1.0880      2.00000
    381       1.1117      2.00000
    382       1.1212      2.00000
    383       1.1337      2.00000
    384       1.1690      2.00000
    385       1.1951      2.00000
    386       1.2119      2.00000
    387       1.2173      2.00000
    388       1.2356      2.00000
    389       1.2475      2.00000
    390       1.2626      2.00000
    391       1.2705      2.00000
    392       1.2817      2.00000
    393       1.2948      2.00000
    394       1.3163      2.00000
    395       1.3193      2.00000
    396       1.3267      2.00000
    397       1.3476      2.00000
    398       1.3680      2.00000
    399       1.3924      2.00000
    400       1.4020      2.00000
    401       1.4073      2.00000
    402       1.4226      2.00000
    403       1.4402      2.00000
    404       1.4514      2.00000
    405       1.4591      2.00000
    406       1.4595      2.00000
    407       1.4836      2.00000
    408       1.4985      2.00000
    409       1.5061      2.00000
    410       1.5150      2.00000
    411       1.5549      2.00000
    412       1.5593      2.00000
    413       1.5812      2.00000
    414       1.5844      2.00000
    415       1.5997      2.00000
    416       1.6140      2.00000
    417       1.6236      2.00000
    418       1.6437      2.00000
    419       1.6766      2.00000
    420       1.7065      2.00000
    421       1.7221      2.00000
    422       1.7413      2.00000
    423       1.7464      2.00000
    424       1.7594      2.00000
    425       1.7665      2.00000
    426       1.7977      2.00000
    427       1.8284      2.00000
    428       1.8818      2.00000
    429       1.9216      2.00000
    430       1.9322      2.00000
    431       1.9941      2.00000
    432       2.0283      2.00000
    433       7.6170      0.00000
    434       7.9589      0.00000
    435       8.0490      0.00000
    436       8.1095      0.00000
    437       8.1936      0.00000
    438       8.2190      0.00000
    439       8.2925      0.00000
    440       8.3906      0.00000
    441       8.4111      0.00000
    442       8.4526      0.00000
    443       8.4779      0.00000
    444       8.5155      0.00000
    445       8.5427      0.00000
    446       8.5973      0.00000
    447       8.6066      0.00000
    448       8.6463      0.00000
    449       8.6521      0.00000
    450       8.6723      0.00000
    451       8.7020      0.00000
    452       8.7520      0.00000
    453       8.7708      0.00000
    454       8.8010      0.00000
    455       8.8055      0.00000
    456       8.8216      0.00000
    457       8.8487      0.00000
    458       8.8641      0.00000
    459       8.8859      0.00000
    460       8.9169      0.00000
    461       8.9212      0.00000
    462       8.9683      0.00000
    463       8.9870      0.00000
    464       9.0011      0.00000
    465       9.0172      0.00000
    466       9.0539      0.00000
    467       9.0775      0.00000
    468       9.0878      0.00000
    469       9.1095      0.00000
    470       9.1215      0.00000
    471       9.1490      0.00000
    472       9.1523      0.00000
    473       9.1599      0.00000
    474       9.1714      0.00000
    475       9.2020      0.00000
    476       9.2122      0.00000
    477       9.2425      0.00000
    478       9.2526      0.00000
    479       9.2627      0.00000
    480       9.2784      0.00000
    481       9.2879      0.00000
    482       9.2905      0.00000
    483       9.3064      0.00000
    484       9.3273      0.00000
    485       9.3439      0.00000
    486       9.3587      0.00000
    487       9.3624      0.00000
    488       9.3808      0.00000
    489       9.3900      0.00000
    490       9.4080      0.00000
    491       9.4298      0.00000
    492       9.4374      0.00000
    493       9.4459      0.00000
    494       9.4647      0.00000
    495       9.4974      0.00000
    496       9.5019      0.00000
    497       9.5201      0.00000
    498       9.5376      0.00000
    499       9.5439      0.00000
    500       9.5667      0.00000
    501       9.5765      0.00000
    502       9.5842      0.00000
    503       9.5942      0.00000
    504       9.5972      0.00000
    505       9.6155      0.00000
    506       9.6313      0.00000
    507       9.6473      0.00000
    508       9.6595      0.00000
    509       9.6697      0.00000
    510       9.6767      0.00000
    511       9.6920      0.00000
    512       9.7029      0.00000
    513       9.7117      0.00000
    514       9.7377      0.00000
    515       9.7489      0.00000
    516       9.7603      0.00000
    517       9.7921      0.00000
    518       9.8099      0.00000
    519       9.8184      0.00000
    520       9.8321      0.00000
    521       9.8499      0.00000
    522       9.8677      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3674      2.00000
      2     -36.2168      2.00000
      3     -36.1940      2.00000
      4     -36.1662      2.00000
      5     -36.1491      2.00000
      6     -36.0875      2.00000
      7     -36.0663      2.00000
      8     -36.0207      2.00000
      9     -35.9740      2.00000
     10     -35.9593      2.00000
     11     -35.9220      2.00000
     12     -35.8772      2.00000
     13     -35.8534      2.00000
     14     -35.8436      2.00000
     15     -35.8227      2.00000
     16     -35.8153      2.00000
     17     -35.7597      2.00000
     18     -35.7364      2.00000
     19     -35.6848      2.00000
     20     -35.6615      2.00000
     21     -35.6499      2.00000
     22     -35.5896      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5047      2.00000
     26     -35.5020      2.00000
     27     -35.4927      2.00000
     28     -35.4729      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6516      2.00000
     32     -18.5354      2.00000
     33     -18.5278      2.00000
     34     -18.4258      2.00000
     35     -18.3795      2.00000
     36     -18.3195      2.00000
     37     -18.2579      2.00000
     38     -18.2508      2.00000
     39     -18.1978      2.00000
     40     -18.1685      2.00000
     41     -18.0958      2.00000
     42     -18.0837      2.00000
     43     -18.0606      2.00000
     44     -18.0559      2.00000
     45     -18.0291      2.00000
     46     -18.0030      2.00000
     47     -17.9761      2.00000
     48     -17.9277      2.00000
     49     -17.8652      2.00000
     50     -17.6041      2.00000
     51     -17.5735      2.00000
     52     -17.5174      2.00000
     53     -17.4978      2.00000
     54     -17.4437      2.00000
     55     -17.4230      2.00000
     56     -17.4134      2.00000
     57     -17.4070      2.00000
     58     -17.3621      2.00000
     59     -17.3560      2.00000
     60     -17.3273      2.00000
     61     -17.3174      2.00000
     62     -17.2949      2.00000
     63     -17.2648      2.00000
     64     -17.2539      2.00000
     65     -17.2376      2.00000
     66     -17.2217      2.00000
     67     -17.2146      2.00000
     68     -17.2066      2.00000
     69     -17.1985      2.00000
     70     -17.1639      2.00000
     71     -17.1529      2.00000
     72     -17.1430      2.00000
     73     -17.1354      2.00000
     74     -17.1226      2.00000
     75     -17.1201      2.00000
     76     -17.1108      2.00000
     77     -17.0958      2.00000
     78     -17.0907      2.00000
     79     -17.0766      2.00000
     80     -17.0672      2.00000
     81     -17.0450      2.00000
     82     -17.0389      2.00000
     83     -17.0314      2.00000
     84     -17.0193      2.00000
     85     -17.0054      2.00000
     86     -17.0003      2.00000
     87     -16.9920      2.00000
     88     -16.9804      2.00000
     89     -16.9680      2.00000
     90     -16.9640      2.00000
     91     -16.9483      2.00000
     92     -16.9464      2.00000
     93     -16.9339      2.00000
     94     -16.9255      2.00000
     95     -16.9139      2.00000
     96     -16.8956      2.00000
     97     -16.8914      2.00000
     98     -16.8854      2.00000
     99     -16.8733      2.00000
    100     -16.8537      2.00000
    101     -16.8449      2.00000
    102     -16.8420      2.00000
    103     -16.8368      2.00000
    104     -16.8274      2.00000
    105     -16.8169      2.00000
    106     -16.8109      2.00000
    107     -16.7971      2.00000
    108     -16.7732      2.00000
    109     -16.7669      2.00000
    110     -16.7536      2.00000
    111     -16.7487      2.00000
    112     -16.7430      2.00000
    113     -16.7331      2.00000
    114     -16.7213      2.00000
    115     -16.7152      2.00000
    116     -16.7099      2.00000
    117     -16.7040      2.00000
    118     -16.6944      2.00000
    119     -16.6768      2.00000
    120     -16.6529      2.00000
    121     -16.6397      2.00000
    122     -16.6279      2.00000
    123     -16.6161      2.00000
    124     -16.6055      2.00000
    125     -16.5961      2.00000
    126     -16.5920      2.00000
    127     -16.5853      2.00000
    128     -16.5681      2.00000
    129     -16.5556      2.00000
    130     -16.5531      2.00000
    131     -16.5368      2.00000
    132     -16.5142      2.00000
    133     -16.4935      2.00000
    134     -16.4709      2.00000
    135     -16.4434      2.00000
    136     -16.4105      2.00000
    137     -16.3998      2.00000
    138     -16.3851      2.00000
    139     -16.3556      2.00000
    140     -15.7268      2.00000
    141     -15.6777      2.00000
    142     -15.6635      2.00000
    143     -15.6086      2.00000
    144     -15.5536      2.00000
    145     -15.5066      2.00000
    146     -15.4914      2.00000
    147     -15.4860      2.00000
    148     -15.4501      2.00000
    149     -15.4330      2.00000
    150     -15.4248      2.00000
    151     -15.3867      2.00000
    152     -15.3630      2.00000
    153     -15.3579      2.00000
    154     -15.3440      2.00000
    155     -15.3353      2.00000
    156     -15.3147      2.00000
    157     -15.2840      2.00000
    158     -15.2772      2.00000
    159     -15.2619      2.00000
    160     -15.2298      2.00000
    161     -15.2158      2.00000
    162     -15.2131      2.00000
    163     -15.1941      2.00000
    164     -15.1881      2.00000
    165     -15.1842      2.00000
    166     -15.1619      2.00000
    167     -15.1540      2.00000
    168     -15.1442      2.00000
    169     -15.1234      2.00000
    170     -15.1168      2.00000
    171     -15.1076      2.00000
    172     -15.0852      2.00000
    173     -15.0672      2.00000
    174     -15.0636      2.00000
    175     -15.0576      2.00000
    176     -15.0561      2.00000
    177     -15.0167      2.00000
    178     -15.0151      2.00000
    179     -15.0073      2.00000
    180     -14.9772      2.00000
    181     -14.9669      2.00000
    182     -14.9542      2.00000
    183     -14.9437      2.00000
    184     -14.9220      2.00000
    185     -14.9036      2.00000
    186     -14.9023      2.00000
    187     -14.8800      2.00000
    188     -14.8611      2.00000
    189     -14.8475      2.00000
    190     -14.8403      2.00000
    191     -14.8032      2.00000
    192     -14.7821      2.00000
    193     -14.7732      2.00000
    194     -14.7456      2.00000
    195     -14.6426      2.00000
    196     -14.6328      2.00000
    197     -14.5260      2.00000
    198     -14.4747      2.00000
    199      -6.1876      2.00000
    200      -5.3645      2.00000
    201      -5.2756      2.00000
    202      -5.2083      2.00000
    203      -5.1314      2.00000
    204      -5.0459      2.00000
    205      -5.0199      2.00000
    206      -4.9988      2.00000
    207      -4.9457      2.00000
    208      -4.9202      2.00000
    209      -4.9105      2.00000
    210      -4.8186      2.00000
    211      -4.8028      2.00000
    212      -4.7807      2.00000
    213      -4.7090      2.00000
    214      -4.6876      2.00000
    215      -4.6688      2.00000
    216      -4.6178      2.00000
    217      -4.5489      2.00000
    218      -3.5574      2.00000
    219      -3.4042      2.00000
    220      -3.2924      2.00000
    221      -3.2539      2.00000
    222      -3.1909      2.00000
    223      -3.1511      2.00000
    224      -3.1332      2.00000
    225      -3.1098      2.00000
    226      -3.0714      2.00000
    227      -3.0372      2.00000
    228      -3.0101      2.00000
    229      -2.9779      2.00000
    230      -2.9685      2.00000
    231      -2.9657      2.00000
    232      -2.9543      2.00000
    233      -2.9168      2.00000
    234      -2.8853      2.00000
    235      -2.8779      2.00000
    236      -2.8328      2.00000
    237      -2.8079      2.00000
    238      -2.7945      2.00000
    239      -2.7686      2.00000
    240      -2.7578      2.00000
    241      -2.7405      2.00000
    242      -2.7225      2.00000
    243      -2.7150      2.00000
    244      -2.7057      2.00000
    245      -2.6885      2.00000
    246      -2.6825      2.00000
    247      -2.6611      2.00000
    248      -2.6398      2.00000
    249      -2.6291      2.00000
    250      -2.5991      2.00000
    251      -2.5832      2.00000
    252      -2.5516      2.00000
    253      -2.5382      2.00000
    254      -2.5307      2.00000
    255      -2.5075      2.00000
    256      -2.4968      2.00000
    257      -2.4858      2.00000
    258      -2.4524      2.00000
    259      -2.4199      2.00000
    260      -2.4027      2.00000
    261      -2.3881      2.00000
    262      -2.3696      2.00000
    263      -2.3642      2.00000
    264      -2.3333      2.00000
    265      -2.2951      2.00000
    266      -2.2830      2.00000
    267      -2.2746      2.00000
    268      -2.2358      2.00000
    269      -2.2261      2.00000
    270      -2.2166      2.00000
    271      -2.1742      2.00000
    272      -2.1463      2.00000
    273      -2.1234      2.00000
    274      -2.1016      2.00000
    275      -2.0667      2.00000
    276      -1.9465      2.00000
    277      -1.6334      2.00000
    278      -1.2365      2.00000
    279      -1.1883      2.00000
    280      -1.1069      2.00000
    281      -1.0818      2.00000
    282      -1.0215      2.00000
    283      -0.9637      2.00000
    284      -0.9456      2.00000
    285      -0.9231      2.00000
    286      -0.8656      2.00000
    287      -0.8475      2.00000
    288      -0.8164      2.00000
    289      -0.8094      2.00000
    290      -0.7871      2.00000
    291      -0.7661      2.00000
    292      -0.7354      2.00000
    293      -0.7211      2.00000
    294      -0.7086      2.00000
    295      -0.6931      2.00000
    296      -0.6814      2.00000
    297      -0.6437      2.00000
    298      -0.6199      2.00000
    299      -0.6184      2.00000
    300      -0.6042      2.00000
    301      -0.5764      2.00000
    302      -0.5650      2.00000
    303      -0.5553      2.00000
    304      -0.5288      2.00000
    305      -0.5250      2.00000
    306      -0.4884      2.00000
    307      -0.4693      2.00000
    308      -0.4652      2.00000
    309      -0.4575      2.00000
    310      -0.4307      2.00000
    311      -0.4112      2.00000
    312      -0.4026      2.00000
    313      -0.3673      2.00000
    314      -0.3632      2.00000
    315      -0.3508      2.00000
    316      -0.3333      2.00000
    317      -0.3230      2.00000
    318      -0.3149      2.00000
    319      -0.2975      2.00000
    320      -0.2785      2.00000
    321      -0.2752      2.00000
    322      -0.2443      2.00000
    323      -0.2416      2.00000
    324      -0.2383      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1551      2.00000
    329      -0.1376      2.00000
    330      -0.1367      2.00000
    331      -0.1315      2.00000
    332      -0.1152      2.00000
    333      -0.0724      2.00000
    334      -0.0591      2.00000
    335      -0.0352      2.00000
    336      -0.0211      2.00000
    337      -0.0041      2.00000
    338       0.0005      2.00000
    339       0.0270      2.00000
    340       0.0415      2.00000
    341       0.0625      2.00000
    342       0.0761      2.00000
    343       0.0886      2.00000
    344       0.1273      2.00000
    345       0.1579      2.00000
    346       0.1743      2.00000
    347       0.1778      2.00000
    348       0.2060      2.00000
    349       0.2234      2.00000
    350       0.2382      2.00000
    351       0.2544      2.00000
    352       0.2729      2.00000
    353       0.3017      2.00000
    354       0.3199      2.00000
    355       0.3305      2.00000
    356       0.3658      2.00000
    357       0.3917      2.00000
    358       0.4158      2.00000
    359       0.4391      2.00000
    360       0.4618      2.00000
    361       0.4829      2.00000
    362       0.5079      2.00000
    363       0.5321      2.00000
    364       0.5675      2.00000
    365       0.6234      2.00000
    366       0.6746      2.00000
    367       0.6852      2.00000
    368       0.7053      2.00000
    369       0.7086      2.00000
    370       0.7696      2.00000
    371       0.8242      2.00000
    372       0.8780      2.00000
    373       0.9256      2.00000
    374       0.9627      2.00000
    375       0.9925      2.00000
    376       1.0120      2.00000
    377       1.0446      2.00000
    378       1.0592      2.00000
    379       1.0797      2.00000
    380       1.0861      2.00000
    381       1.1162      2.00000
    382       1.1200      2.00000
    383       1.1370      2.00000
    384       1.1631      2.00000
    385       1.1870      2.00000
    386       1.1961      2.00000
    387       1.2154      2.00000
    388       1.2347      2.00000
    389       1.2570      2.00000
    390       1.2617      2.00000
    391       1.2736      2.00000
    392       1.2843      2.00000
    393       1.2911      2.00000
    394       1.3144      2.00000
    395       1.3271      2.00000
    396       1.3373      2.00000
    397       1.3572      2.00000
    398       1.3718      2.00000
    399       1.3968      2.00000
    400       1.3998      2.00000
    401       1.4081      2.00000
    402       1.4196      2.00000
    403       1.4318      2.00000
    404       1.4421      2.00000
    405       1.4622      2.00000
    406       1.4727      2.00000
    407       1.4770      2.00000
    408       1.4856      2.00000
    409       1.4952      2.00000
    410       1.5033      2.00000
    411       1.5436      2.00000
    412       1.5544      2.00000
    413       1.5721      2.00000
    414       1.5836      2.00000
    415       1.5983      2.00000
    416       1.6161      2.00000
    417       1.6270      2.00000
    418       1.6690      2.00000
    419       1.6773      2.00000
    420       1.7120      2.00000
    421       1.7278      2.00000
    422       1.7316      2.00000
    423       1.7435      2.00000
    424       1.7567      2.00000
    425       1.7724      2.00000
    426       1.7988      2.00000
    427       1.8282      2.00000
    428       1.8834      2.00000
    429       1.9162      2.00000
    430       1.9348      2.00000
    431       1.9963      2.00000
    432       2.0288      2.00000
    433       7.6413      0.00000
    434       7.9543      0.00000
    435       8.0708      0.00000
    436       8.1187      0.00000
    437       8.1627      0.00000
    438       8.1959      0.00000
    439       8.3060      0.00000
    440       8.3938      0.00000
    441       8.4007      0.00000
    442       8.4381      0.00000
    443       8.4686      0.00000
    444       8.4908      0.00000
    445       8.5244      0.00000
    446       8.5716      0.00000
    447       8.6097      0.00000
    448       8.6160      0.00000
    449       8.6474      0.00000
    450       8.7064      0.00000
    451       8.7373      0.00000
    452       8.7733      0.00000
    453       8.7865      0.00000
    454       8.8003      0.00000
    455       8.8143      0.00000
    456       8.8317      0.00000
    457       8.8549      0.00000
    458       8.9019      0.00000
    459       8.9149      0.00000
    460       8.9178      0.00000
    461       8.9471      0.00000
    462       8.9542      0.00000
    463       8.9777      0.00000
    464       8.9897      0.00000
    465       9.0286      0.00000
    466       9.0447      0.00000
    467       9.0701      0.00000
    468       9.0782      0.00000
    469       9.1029      0.00000
    470       9.1160      0.00000
    471       9.1249      0.00000
    472       9.1398      0.00000
    473       9.1601      0.00000
    474       9.1807      0.00000
    475       9.1942      0.00000
    476       9.2046      0.00000
    477       9.2391      0.00000
    478       9.2432      0.00000
    479       9.2552      0.00000
    480       9.2823      0.00000
    481       9.2860      0.00000
    482       9.2973      0.00000
    483       9.3152      0.00000
    484       9.3310      0.00000
    485       9.3390      0.00000
    486       9.3458      0.00000
    487       9.3597      0.00000
    488       9.3762      0.00000
    489       9.3838      0.00000
    490       9.4054      0.00000
    491       9.4270      0.00000
    492       9.4503      0.00000
    493       9.4591      0.00000
    494       9.4675      0.00000
    495       9.4835      0.00000
    496       9.5014      0.00000
    497       9.5150      0.00000
    498       9.5265      0.00000
    499       9.5432      0.00000
    500       9.5504      0.00000
    501       9.5713      0.00000
    502       9.5810      0.00000
    503       9.5864      0.00000
    504       9.5959      0.00000
    505       9.6132      0.00000
    506       9.6231      0.00000
    507       9.6415      0.00000
    508       9.6524      0.00000
    509       9.6533      0.00000
    510       9.6742      0.00000
    511       9.6841      0.00000
    512       9.6945      0.00000
    513       9.7137      0.00000
    514       9.7330      0.00000
    515       9.7562      0.00000
    516       9.7741      0.00000
    517       9.7901      0.00000
    518       9.7933      0.00000
    519       9.8019      0.00000
    520       9.8364      0.00000
    521       9.8524      0.00000
    522       9.8556      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3674      2.00000
      2     -36.2167      2.00000
      3     -36.1941      2.00000
      4     -36.1662      2.00000
      5     -36.1491      2.00000
      6     -36.0875      2.00000
      7     -36.0663      2.00000
      8     -36.0207      2.00000
      9     -35.9740      2.00000
     10     -35.9593      2.00000
     11     -35.9220      2.00000
     12     -35.8772      2.00000
     13     -35.8534      2.00000
     14     -35.8436      2.00000
     15     -35.8227      2.00000
     16     -35.8153      2.00000
     17     -35.7597      2.00000
     18     -35.7364      2.00000
     19     -35.6848      2.00000
     20     -35.6615      2.00000
     21     -35.6499      2.00000
     22     -35.5896      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5047      2.00000
     26     -35.5020      2.00000
     27     -35.4927      2.00000
     28     -35.4729      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6410      2.00000
     32     -18.5428      2.00000
     33     -18.5196      2.00000
     34     -18.4412      2.00000
     35     -18.3488      2.00000
     36     -18.3207      2.00000
     37     -18.2700      2.00000
     38     -18.2400      2.00000
     39     -18.2016      2.00000
     40     -18.1705      2.00000
     41     -18.1109      2.00000
     42     -18.0846      2.00000
     43     -18.0825      2.00000
     44     -18.0611      2.00000
     45     -18.0299      2.00000
     46     -18.0007      2.00000
     47     -17.9809      2.00000
     48     -17.9272      2.00000
     49     -17.8631      2.00000
     50     -17.6217      2.00000
     51     -17.5416      2.00000
     52     -17.5052      2.00000
     53     -17.4925      2.00000
     54     -17.4814      2.00000
     55     -17.4508      2.00000
     56     -17.3914      2.00000
     57     -17.3717      2.00000
     58     -17.3450      2.00000
     59     -17.3333      2.00000
     60     -17.3224      2.00000
     61     -17.3036      2.00000
     62     -17.2921      2.00000
     63     -17.2794      2.00000
     64     -17.2685      2.00000
     65     -17.2443      2.00000
     66     -17.2360      2.00000
     67     -17.2134      2.00000
     68     -17.2082      2.00000
     69     -17.1946      2.00000
     70     -17.1717      2.00000
     71     -17.1652      2.00000
     72     -17.1439      2.00000
     73     -17.1345      2.00000
     74     -17.1262      2.00000
     75     -17.1126      2.00000
     76     -17.1124      2.00000
     77     -17.0976      2.00000
     78     -17.0778      2.00000
     79     -17.0733      2.00000
     80     -17.0604      2.00000
     81     -17.0526      2.00000
     82     -17.0397      2.00000
     83     -17.0367      2.00000
     84     -17.0180      2.00000
     85     -17.0104      2.00000
     86     -16.9927      2.00000
     87     -16.9852      2.00000
     88     -16.9769      2.00000
     89     -16.9685      2.00000
     90     -16.9622      2.00000
     91     -16.9585      2.00000
     92     -16.9453      2.00000
     93     -16.9401      2.00000
     94     -16.9235      2.00000
     95     -16.9095      2.00000
     96     -16.9004      2.00000
     97     -16.8881      2.00000
     98     -16.8840      2.00000
     99     -16.8722      2.00000
    100     -16.8625      2.00000
    101     -16.8508      2.00000
    102     -16.8440      2.00000
    103     -16.8321      2.00000
    104     -16.8264      2.00000
    105     -16.8205      2.00000
    106     -16.8147      2.00000
    107     -16.7873      2.00000
    108     -16.7746      2.00000
    109     -16.7653      2.00000
    110     -16.7570      2.00000
    111     -16.7455      2.00000
    112     -16.7435      2.00000
    113     -16.7301      2.00000
    114     -16.7221      2.00000
    115     -16.7169      2.00000
    116     -16.7141      2.00000
    117     -16.7087      2.00000
    118     -16.6892      2.00000
    119     -16.6704      2.00000
    120     -16.6418      2.00000
    121     -16.6400      2.00000
    122     -16.6312      2.00000
    123     -16.6174      2.00000
    124     -16.6082      2.00000
    125     -16.5992      2.00000
    126     -16.5879      2.00000
    127     -16.5863      2.00000
    128     -16.5754      2.00000
    129     -16.5533      2.00000
    130     -16.5492      2.00000
    131     -16.5403      2.00000
    132     -16.5175      2.00000
    133     -16.4876      2.00000
    134     -16.4691      2.00000
    135     -16.4487      2.00000
    136     -16.4128      2.00000
    137     -16.3994      2.00000
    138     -16.3810      2.00000
    139     -16.3574      2.00000
    140     -15.7552      2.00000
    141     -15.6761      2.00000
    142     -15.6394      2.00000
    143     -15.6000      2.00000
    144     -15.5561      2.00000
    145     -15.5076      2.00000
    146     -15.4929      2.00000
    147     -15.4833      2.00000
    148     -15.4568      2.00000
    149     -15.4369      2.00000
    150     -15.4042      2.00000
    151     -15.3792      2.00000
    152     -15.3616      2.00000
    153     -15.3484      2.00000
    154     -15.3427      2.00000
    155     -15.3365      2.00000
    156     -15.3151      2.00000
    157     -15.2886      2.00000
    158     -15.2707      2.00000
    159     -15.2596      2.00000
    160     -15.2434      2.00000
    161     -15.2276      2.00000
    162     -15.2138      2.00000
    163     -15.1936      2.00000
    164     -15.1915      2.00000
    165     -15.1864      2.00000
    166     -15.1592      2.00000
    167     -15.1487      2.00000
    168     -15.1453      2.00000
    169     -15.1348      2.00000
    170     -15.1238      2.00000
    171     -15.0971      2.00000
    172     -15.0856      2.00000
    173     -15.0733      2.00000
    174     -15.0621      2.00000
    175     -15.0559      2.00000
    176     -15.0539      2.00000
    177     -15.0211      2.00000
    178     -15.0163      2.00000
    179     -15.0111      2.00000
    180     -14.9771      2.00000
    181     -14.9716      2.00000
    182     -14.9521      2.00000
    183     -14.9378      2.00000
    184     -14.9274      2.00000
    185     -14.9004      2.00000
    186     -14.8968      2.00000
    187     -14.8846      2.00000
    188     -14.8645      2.00000
    189     -14.8426      2.00000
    190     -14.8395      2.00000
    191     -14.8057      2.00000
    192     -14.7807      2.00000
    193     -14.7734      2.00000
    194     -14.7470      2.00000
    195     -14.6417      2.00000
    196     -14.6323      2.00000
    197     -14.5257      2.00000
    198     -14.4747      2.00000
    199      -6.1807      2.00000
    200      -5.3938      2.00000
    201      -5.2692      2.00000
    202      -5.1752      2.00000
    203      -5.1444      2.00000
    204      -5.0431      2.00000
    205      -5.0163      2.00000
    206      -5.0055      2.00000
    207      -4.9494      2.00000
    208      -4.9209      2.00000
    209      -4.9070      2.00000
    210      -4.8218      2.00000
    211      -4.7953      2.00000
    212      -4.7914      2.00000
    213      -4.7081      2.00000
    214      -4.6909      2.00000
    215      -4.6644      2.00000
    216      -4.6153      2.00000
    217      -4.5484      2.00000
    218      -3.5229      2.00000
    219      -3.3809      2.00000
    220      -3.3024      2.00000
    221      -3.2563      2.00000
    222      -3.1816      2.00000
    223      -3.1508      2.00000
    224      -3.1118      2.00000
    225      -3.0911      2.00000
    226      -3.0671      2.00000
    227      -3.0359      2.00000
    228      -3.0130      2.00000
    229      -2.9980      2.00000
    230      -2.9834      2.00000
    231      -2.9782      2.00000
    232      -2.9504      2.00000
    233      -2.9264      2.00000
    234      -2.8768      2.00000
    235      -2.8608      2.00000
    236      -2.8173      2.00000
    237      -2.8075      2.00000
    238      -2.7733      2.00000
    239      -2.7599      2.00000
    240      -2.7545      2.00000
    241      -2.7412      2.00000
    242      -2.7291      2.00000
    243      -2.7228      2.00000
    244      -2.6941      2.00000
    245      -2.6849      2.00000
    246      -2.6789      2.00000
    247      -2.6512      2.00000
    248      -2.6401      2.00000
    249      -2.6230      2.00000
    250      -2.5932      2.00000
    251      -2.5889      2.00000
    252      -2.5812      2.00000
    253      -2.5508      2.00000
    254      -2.5314      2.00000
    255      -2.5267      2.00000
    256      -2.5129      2.00000
    257      -2.4881      2.00000
    258      -2.4496      2.00000
    259      -2.4291      2.00000
    260      -2.4232      2.00000
    261      -2.4054      2.00000
    262      -2.3852      2.00000
    263      -2.3653      2.00000
    264      -2.3361      2.00000
    265      -2.3243      2.00000
    266      -2.2856      2.00000
    267      -2.2738      2.00000
    268      -2.2455      2.00000
    269      -2.2211      2.00000
    270      -2.2168      2.00000
    271      -2.1788      2.00000
    272      -2.1463      2.00000
    273      -2.1268      2.00000
    274      -2.0970      2.00000
    275      -2.0625      2.00000
    276      -1.9480      2.00000
    277      -1.6330      2.00000
    278      -1.3540      2.00000
    279      -1.2036      2.00000
    280      -1.0924      2.00000
    281      -1.0442      2.00000
    282      -1.0131      2.00000
    283      -0.9827      2.00000
    284      -0.9360      2.00000
    285      -0.9136      2.00000
    286      -0.8552      2.00000
    287      -0.8272      2.00000
    288      -0.8197      2.00000
    289      -0.7928      2.00000
    290      -0.7737      2.00000
    291      -0.7539      2.00000
    292      -0.7384      2.00000
    293      -0.7253      2.00000
    294      -0.7022      2.00000
    295      -0.6836      2.00000
    296      -0.6695      2.00000
    297      -0.6461      2.00000
    298      -0.6411      2.00000
    299      -0.6205      2.00000
    300      -0.6027      2.00000
    301      -0.5989      2.00000
    302      -0.5816      2.00000
    303      -0.5536      2.00000
    304      -0.5355      2.00000
    305      -0.5068      2.00000
    306      -0.4943      2.00000
    307      -0.4707      2.00000
    308      -0.4580      2.00000
    309      -0.4448      2.00000
    310      -0.4396      2.00000
    311      -0.4041      2.00000
    312      -0.3903      2.00000
    313      -0.3645      2.00000
    314      -0.3509      2.00000
    315      -0.3466      2.00000
    316      -0.3294      2.00000
    317      -0.3186      2.00000
    318      -0.3132      2.00000
    319      -0.2997      2.00000
    320      -0.2850      2.00000
    321      -0.2636      2.00000
    322      -0.2472      2.00000
    323      -0.2342      2.00000
    324      -0.2222      2.00000
    325      -0.2183      2.00000
    326      -0.1944      2.00000
    327      -0.1782      2.00000
    328      -0.1610      2.00000
    329      -0.1390      2.00000
    330      -0.1339      2.00000
    331      -0.1204      2.00000
    332      -0.1023      2.00000
    333      -0.0877      2.00000
    334      -0.0682      2.00000
    335      -0.0396      2.00000
    336      -0.0211      2.00000
    337      -0.0120      2.00000
    338       0.0027      2.00000
    339       0.0404      2.00000
    340       0.0527      2.00000
    341       0.0617      2.00000
    342       0.0916      2.00000
    343       0.0989      2.00000
    344       0.1226      2.00000
    345       0.1469      2.00000
    346       0.1810      2.00000
    347       0.1908      2.00000
    348       0.2011      2.00000
    349       0.2163      2.00000
    350       0.2384      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2977      2.00000
    354       0.3241      2.00000
    355       0.3303      2.00000
    356       0.3708      2.00000
    357       0.3902      2.00000
    358       0.4185      2.00000
    359       0.4356      2.00000
    360       0.4653      2.00000
    361       0.4832      2.00000
    362       0.5101      2.00000
    363       0.5314      2.00000
    364       0.5652      2.00000
    365       0.6224      2.00000
    366       0.6697      2.00000
    367       0.6919      2.00000
    368       0.7037      2.00000
    369       0.7169      2.00000
    370       0.7936      2.00000
    371       0.8495      2.00000
    372       0.8880      2.00000
    373       0.9201      2.00000
    374       0.9352      2.00000
    375       0.9704      2.00000
    376       1.0030      2.00000
    377       1.0524      2.00000
    378       1.0741      2.00000
    379       1.0886      2.00000
    380       1.0951      2.00000
    381       1.0965      2.00000
    382       1.1132      2.00000
    383       1.1205      2.00000
    384       1.1459      2.00000
    385       1.1892      2.00000
    386       1.1942      2.00000
    387       1.2177      2.00000
    388       1.2285      2.00000
    389       1.2387      2.00000
    390       1.2675      2.00000
    391       1.2739      2.00000
    392       1.2873      2.00000
    393       1.3062      2.00000
    394       1.3223      2.00000
    395       1.3262      2.00000
    396       1.3285      2.00000
    397       1.3451      2.00000
    398       1.3616      2.00000
    399       1.3861      2.00000
    400       1.3962      2.00000
    401       1.4061      2.00000
    402       1.4098      2.00000
    403       1.4352      2.00000
    404       1.4423      2.00000
    405       1.4672      2.00000
    406       1.4742      2.00000
    407       1.4822      2.00000
    408       1.4857      2.00000
    409       1.5072      2.00000
    410       1.5149      2.00000
    411       1.5558      2.00000
    412       1.5639      2.00000
    413       1.5744      2.00000
    414       1.5856      2.00000
    415       1.5954      2.00000
    416       1.6182      2.00000
    417       1.6281      2.00000
    418       1.6459      2.00000
    419       1.6785      2.00000
    420       1.7075      2.00000
    421       1.7167      2.00000
    422       1.7299      2.00000
    423       1.7477      2.00000
    424       1.7622      2.00000
    425       1.7720      2.00000
    426       1.7972      2.00000
    427       1.8235      2.00000
    428       1.8881      2.00000
    429       1.9194      2.00000
    430       1.9349      2.00000
    431       1.9964      2.00000
    432       2.0256      2.00000
    433       7.5814      0.00000
    434       7.9549      0.00000
    435       8.0350      0.00000
    436       8.1148      0.00000
    437       8.1497      0.00000
    438       8.1748      0.00000
    439       8.3368      0.00000
    440       8.3600      0.00000
    441       8.4090      0.00000
    442       8.4266      0.00000
    443       8.4922      0.00000
    444       8.5116      0.00000
    445       8.5320      0.00000
    446       8.5780      0.00000
    447       8.6363      0.00000
    448       8.6475      0.00000
    449       8.6658      0.00000
    450       8.6715      0.00000
    451       8.7373      0.00000
    452       8.7513      0.00000
    453       8.7643      0.00000
    454       8.8000      0.00000
    455       8.8235      0.00000
    456       8.8276      0.00000
    457       8.8494      0.00000
    458       8.8727      0.00000
    459       8.9175      0.00000
    460       8.9257      0.00000
    461       8.9523      0.00000
    462       8.9758      0.00000
    463       8.9859      0.00000
    464       9.0049      0.00000
    465       9.0243      0.00000
    466       9.0448      0.00000
    467       9.0622      0.00000
    468       9.0946      0.00000
    469       9.0975      0.00000
    470       9.1226      0.00000
    471       9.1421      0.00000
    472       9.1611      0.00000
    473       9.1728      0.00000
    474       9.1865      0.00000
    475       9.1957      0.00000
    476       9.2182      0.00000
    477       9.2305      0.00000
    478       9.2434      0.00000
    479       9.2656      0.00000
    480       9.2803      0.00000
    481       9.2885      0.00000
    482       9.2964      0.00000
    483       9.3056      0.00000
    484       9.3199      0.00000
    485       9.3312      0.00000
    486       9.3555      0.00000
    487       9.3702      0.00000
    488       9.3764      0.00000
    489       9.4017      0.00000
    490       9.4240      0.00000
    491       9.4274      0.00000
    492       9.4339      0.00000
    493       9.4494      0.00000
    494       9.4668      0.00000
    495       9.4845      0.00000
    496       9.5014      0.00000
    497       9.5227      0.00000
    498       9.5348      0.00000
    499       9.5492      0.00000
    500       9.5633      0.00000
    501       9.5661      0.00000
    502       9.5729      0.00000
    503       9.5872      0.00000
    504       9.6097      0.00000
    505       9.6139      0.00000
    506       9.6341      0.00000
    507       9.6564      0.00000
    508       9.6644      0.00000
    509       9.6736      0.00000
    510       9.6813      0.00000
    511       9.7003      0.00000
    512       9.7196      0.00000
    513       9.7310      0.00000
    514       9.7427      0.00000
    515       9.7461      0.00000
    516       9.7639      0.00000
    517       9.7749      0.00000
    518       9.8028      0.00000
    519       9.8161      0.00000
    520       9.8360      0.00000
    521       9.8489      0.00000
    522       9.8510      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.084   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.084   0.026  -8.592  -0.053  -0.035  10.339   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.275
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.339   0.070   0.047 -12.291  -0.095
  0.054  -0.069  -0.026   0.070  10.275   0.036  -0.095 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.48: real time    0.48
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16965.09017-16736.37247-15833.28511    30.29477    24.92161     6.90842
  Hartree  5547.27460  5651.23964  6121.70321    10.87287    19.57296     6.87017
  E(xc)   -4053.92672 -4053.10224 -4048.89637     0.22319     0.13921     0.03495
  Local   -1859.03126 -2162.24641 -3502.75188   -29.92935   -46.67262   -14.54581
  n-local -2182.68784 -2181.12880 -2199.55468     1.05626     0.19893     0.30033
  augment  1164.26922  1162.42348  1166.41709    -0.90006     0.19456     0.02192
  Kinetic 15136.71567 15103.57151 15082.63012   -16.13292     1.64255     0.07205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.57301   -51.71181   -49.83413    -4.51524    -0.00280    -0.33799
  in kB     -47.49824   -50.56759   -48.73145    -4.41533    -0.00273    -0.33051
  external pressure =      -48.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.422E+01 0.101E+03   -.112E+03 0.524E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   -.129E-03 -.125E-03 0.246E-04
   0.102E+03 0.286E+01 0.106E+03   -.122E+03 0.434E+01 -.133E+03   0.196E+02 -.720E+01 0.267E+02   0.818E-03 -.923E-04 0.431E-03
   0.105E+03 0.714E+01 0.900E+02   -.122E+03 0.252E+01 -.116E+03   0.170E+02 -.966E+01 0.264E+02   0.277E-03 0.767E-05 -.265E-03
   -.911E+02 0.146E+01 -.960E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   -.218E-03 -.128E-03 0.212E-03
   -.109E+03 -.725E+01 -.111E+03   0.126E+03 -.136E+01 0.139E+03   -.177E+02 0.860E+01 -.282E+02   -.153E-03 -.351E-03 0.275E-03
   -.875E+02 -.141E+01 -.101E+03   0.104E+03 -.916E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   0.163E-03 0.195E-04 -.588E-04
   -.510E+02 0.790E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.689E+00 0.200E+02 0.267E+02   -.231E-03 -.162E-03 -.408E-03
   -.650E+02 0.862E+02 0.102E+03   0.684E+02 -.107E+03 -.129E+03   -.344E+01 0.210E+02 0.267E+02   -.120E-02 -.333E-03 -.657E-03
   -.674E+02 0.898E+02 0.816E+02   0.675E+02 -.111E+03 -.106E+03   -.601E-01 0.208E+02 0.248E+02   -.113E-03 0.401E-03 -.299E-03
   0.461E+02 -.772E+02 -.890E+02   -.445E+02 0.969E+02 0.115E+03   -.158E+01 -.196E+02 -.260E+02   -.419E-03 -.305E-03 -.166E-03
   0.709E+02 -.910E+02 -.110E+03   -.739E+02 0.112E+03 0.137E+03   0.302E+01 -.208E+02 -.272E+02   0.426E-04 0.437E-03 0.470E-03
   0.452E+02 -.762E+02 -.100E+03   -.444E+02 0.960E+02 0.127E+03   -.819E+00 -.198E+02 -.273E+02   -.360E-04 -.308E-03 -.279E-03
   -.424E+02 -.834E+02 0.100E+03   0.592E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.113E-03 -.305E-03 0.140E-03
   -.443E+02 -.902E+02 0.102E+03   0.618E+02 0.102E+03 -.129E+03   -.175E+02 -.117E+02 0.269E+02   -.143E-03 0.318E-03 0.803E-03
   -.508E+02 -.923E+02 0.972E+02   0.683E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   0.931E-04 -.856E-03 -.170E-04
   0.429E+02 0.754E+02 -.102E+03   -.603E+02 -.836E+02 0.129E+03   0.173E+02 0.824E+01 -.268E+02   -.256E-04 -.100E-02 0.136E-03
   0.568E+02 0.866E+02 -.118E+03   -.727E+02 -.996E+02 0.143E+03   0.159E+02 0.130E+02 -.248E+02   -.219E-03 0.630E-03 0.572E-03
   0.419E+02 0.774E+02 -.102E+03   -.592E+02 -.871E+02 0.129E+03   0.173E+02 0.964E+01 -.274E+02   -.680E-04 0.721E-04 0.166E-03
   -.926E+02 -.365E+01 0.101E+03   0.110E+03 -.569E+01 -.129E+03   -.176E+02 0.933E+01 0.273E+02   0.865E-04 -.482E-03 -.764E-03
   -.884E+02 0.650E+01 0.968E+02   0.106E+03 -.166E+02 -.125E+03   -.173E+02 0.101E+02 0.282E+02   0.206E-02 0.120E-02 0.337E-03
   -.917E+02 -.166E+01 0.101E+03   0.109E+03 -.795E+01 -.128E+03   -.175E+02 0.961E+01 0.263E+02   -.167E-04 -.243E-03 -.171E-03
   0.874E+02 -.119E+01 -.101E+03   -.104E+03 0.119E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   -.444E-04 -.201E-03 -.377E-03
   0.852E+02 -.390E+01 -.928E+02   -.100E+03 0.154E+02 0.120E+03   0.150E+02 -.115E+02 -.273E+02   0.530E-03 0.911E-04 -.255E-03
   0.876E+02 0.318E+00 -.991E+02   -.105E+03 0.103E+02 0.127E+03   0.173E+02 -.106E+02 -.279E+02   0.188E-03 -.401E-03 -.544E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.496E+00 -.200E+02 0.273E+02   -.498E-03 -.264E-03 0.444E-03
   0.515E+02 -.730E+02 0.927E+02   -.513E+02 0.923E+02 -.121E+03   -.159E+00 -.192E+02 0.284E+02   -.194E-02 0.601E-03 0.246E-03
   0.469E+02 -.766E+02 0.105E+03   -.471E+02 0.962E+02 -.131E+03   0.158E+00 -.195E+02 0.267E+02   -.701E-05 0.102E-03 0.167E-03
   -.438E+02 0.749E+02 -.101E+03   0.425E+02 -.943E+02 0.128E+03   0.129E+01 0.193E+02 -.271E+02   -.101E-03 -.283E-03 -.138E-03
   -.507E+02 0.762E+02 -.843E+02   0.486E+02 -.951E+02 0.111E+03   0.213E+01 0.189E+02 -.262E+02   -.902E-03 0.373E-03 -.529E-03
   -.452E+02 0.699E+02 -.993E+02   0.445E+02 -.892E+02 0.128E+03   0.731E+00 0.193E+02 -.285E+02   0.604E-03 0.986E-04 -.863E-03
   0.399E+02 0.826E+02 0.103E+03   -.567E+02 -.935E+02 -.130E+03   0.168E+02 0.109E+02 0.273E+02   0.537E-04 -.407E-03 -.289E-03
   0.511E+02 0.570E+02 0.909E+02   -.685E+02 -.614E+02 -.120E+03   0.174E+02 0.442E+01 0.288E+02   -.355E-04 -.597E-03 0.114E-02
   0.426E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.168E+02 0.959E+01 0.267E+02   -.184E-03 -.227E-03 0.119E-03
   -.430E+02 -.753E+02 -.101E+03   0.605E+02 0.839E+02 0.128E+03   -.175E+02 -.862E+01 -.271E+02   -.251E-03 -.336E-03 -.473E-03
   -.468E+02 -.607E+02 -.107E+03   0.633E+02 0.682E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.939E-04 -.868E-03 -.247E-03
   -.405E+02 -.730E+02 -.983E+02   0.581E+02 0.808E+02 0.127E+03   -.176E+02 -.774E+01 -.284E+02   -.686E-04 0.548E-03 -.259E-03
   -.655E+02 -.238E+02 0.753E+00   0.913E+02 0.429E+02 -.664E+00   -.258E+02 -.191E+02 -.889E-01   -.384E-03 -.395E-03 -.286E-03
   -.671E+02 -.232E+02 0.245E+01   0.927E+02 0.435E+02 -.202E+01   -.256E+02 -.203E+02 -.432E+00   -.331E-03 0.913E-04 -.341E-03
   -.743E+02 -.193E+02 0.985E+01   0.100E+03 0.374E+02 -.104E+02   -.262E+02 -.181E+02 0.529E+00   -.284E-03 -.690E-04 -.131E-03
   0.667E+02 0.234E+02 0.260E+01   -.927E+02 -.421E+02 -.267E+01   0.260E+02 0.187E+02 0.729E-01   -.196E-03 -.328E-04 0.225E-03
   0.783E+02 0.171E+02 -.267E+01   -.102E+03 -.384E+02 0.230E+01   0.240E+02 0.213E+02 0.373E+00   0.757E-04 0.299E-03 -.339E-04
   0.615E+02 0.239E+02 -.382E+00   -.872E+02 -.431E+02 0.759E+00   0.257E+02 0.192E+02 -.377E+00   0.312E-04 -.102E-03 0.184E-04
   0.521E+02 -.410E+02 -.116E+01   -.816E+02 0.537E+02 0.131E+01   0.295E+02 -.127E+02 -.146E+00   0.100E-03 -.315E-03 -.284E-03
   0.534E+02 -.388E+02 0.228E+01   -.832E+02 0.514E+02 -.257E+01   0.299E+02 -.126E+02 0.292E+00   -.575E-03 0.282E-03 0.543E-03
   0.515E+02 -.414E+02 -.148E+00   -.805E+02 0.551E+02 0.105E+01   0.290E+02 -.137E+02 -.900E+00   0.231E-03 -.347E-03 -.355E-03
   -.513E+02 0.450E+02 0.142E+01   0.804E+02 -.579E+02 -.195E+01   -.291E+02 0.129E+02 0.539E+00   -.464E-03 -.771E-04 -.803E-04
   -.558E+02 0.224E+02 -.809E+01   0.862E+02 -.341E+02 0.803E+01   -.303E+02 0.116E+02 0.633E-01   -.732E-03 -.106E-03 0.133E-03
   -.517E+02 0.437E+02 0.163E+01   0.812E+02 -.563E+02 -.154E+01   -.295E+02 0.126E+02 -.935E-01   0.936E-04 -.166E-03 0.266E-03
   0.108E+02 0.665E+02 0.218E+00   -.701E+01 -.984E+02 -.122E+00   -.378E+01 0.319E+02 -.959E-01   -.216E-03 -.156E-03 -.142E-03
   -.593E+01 0.659E+02 -.513E+01   0.114E+02 -.982E+02 0.607E+01   -.543E+01 0.323E+02 -.941E+00   0.549E-04 -.343E-03 0.156E-03
   0.178E+02 0.700E+02 -.430E+01   -.146E+02 -.102E+03 0.533E+01   -.317E+01 0.317E+02 -.103E+01   0.102E-03 0.373E-04 -.245E-03
   -.924E+01 -.682E+02 -.188E+01   0.561E+01 0.100E+03 0.199E+01   0.364E+01 -.319E+02 -.108E+00   -.314E-03 -.768E-03 -.414E-04
   0.125E+02 -.575E+02 -.324E+01   -.193E+02 0.888E+02 0.282E+01   0.676E+01 -.313E+02 0.414E+00   0.280E-03 -.337E-03 -.287E-04
   -.947E+01 -.669E+02 0.345E+01   0.560E+01 0.988E+02 -.348E+01   0.387E+01 -.319E+02 0.346E-01   -.627E-04 -.169E-04 0.694E-04
   -.858E+02 0.131E+02 0.224E+01   0.114E+03 0.174E+01 -.291E+01   -.285E+02 -.148E+02 0.671E+00   -.413E-03 -.252E-03 -.997E-04
   -.786E+02 0.680E+01 0.194E+02   0.106E+03 0.891E+01 -.226E+02   -.275E+02 -.157E+02 0.323E+01   0.418E-03 -.303E-03 0.778E-04
   -.874E+02 0.125E+02 -.360E+01   0.116E+03 0.233E+01 0.365E+01   -.289E+02 -.148E+02 -.504E-01   0.144E-03 0.224E-03 0.597E-04
   0.840E+02 -.137E+02 0.265E+01   -.112E+03 -.120E+01 -.335E+01   0.285E+02 0.149E+02 0.699E+00   -.891E-03 -.478E-03 -.386E-03
   0.703E+02 0.681E+01 -.344E+00   -.971E+02 -.233E+02 0.272E+00   0.268E+02 0.165E+02 0.769E-01   0.191E-02 0.589E-03 -.166E-02
   0.854E+02 -.127E+02 0.706E+01   -.114E+03 -.211E+01 -.788E+01   0.283E+02 0.149E+02 0.817E+00   -.209E-03 -.119E-03 0.802E-04
   0.321E+02 -.810E+02 0.457E+01   -.591E+02 0.982E+02 -.551E+01   0.270E+02 -.172E+02 0.938E+00   -.336E-03 -.164E-03 -.894E-04
   0.416E+02 -.735E+02 0.891E+01   -.692E+02 0.900E+02 -.114E+02   0.277E+02 -.165E+02 0.247E+01   -.592E-03 0.302E-03 -.616E-04
   0.324E+02 -.847E+02 0.559E+01   -.596E+02 0.102E+03 -.652E+01   0.273E+02 -.178E+02 0.934E+00   -.277E-03 -.151E-03 0.248E-03
   -.350E+02 0.834E+02 0.196E+01   0.622E+02 -.101E+03 -.245E+01   -.272E+02 0.176E+02 0.491E+00   -.844E-03 0.733E-04 -.577E-04
   -.567E+02 0.578E+02 -.198E+02   0.849E+02 -.717E+02 0.218E+02   -.282E+02 0.139E+02 -.195E+01   -.428E-03 0.162E-03 -.130E-02
   -.316E+02 0.807E+02 0.249E+01   0.586E+02 -.979E+02 -.259E+01   -.270E+02 0.173E+02 0.103E+00   -.162E-03 -.908E-04 0.836E-04
   0.557E+02 0.674E+02 0.240E+01   -.571E+02 -.995E+02 -.322E+01   0.142E+01 0.321E+02 0.825E+00   0.538E-04 -.355E-03 -.948E-04
   0.574E+02 0.685E+02 0.965E+01   -.594E+02 -.100E+03 -.109E+02   0.194E+01 0.320E+02 0.121E+01   0.350E-03 0.356E-04 0.480E-04
   0.629E+02 0.686E+02 0.101E+02   -.651E+02 -.101E+03 -.117E+02   0.223E+01 0.321E+02 0.157E+01   0.286E-03 -.280E-03 0.427E-03
   -.547E+02 -.672E+02 0.489E+01   0.561E+02 0.992E+02 -.610E+01   -.147E+01 -.320E+02 0.121E+01   0.867E-04 -.750E-03 0.162E-03
   -.450E+02 -.623E+02 -.322E+02   0.457E+02 0.938E+02 0.388E+02   -.758E+00 -.315E+02 -.656E+01   0.412E-03 0.237E-03 -.401E-03
   -.532E+02 -.672E+02 0.103E+01   0.546E+02 0.992E+02 -.906E+00   -.135E+01 -.320E+02 -.122E+00   -.946E-05 -.138E-03 0.868E-04
   -.173E+00 0.187E+00 0.303E+02   0.135E+00 -.681E-01 -.632E+02   0.395E-01 -.118E+00 0.329E+02   -.347E-04 -.101E-03 -.707E-03
   -.213E+02 -.454E+02 0.325E+02   0.328E+02 0.716E+02 -.477E+02   -.114E+02 -.262E+02 0.151E+02   0.703E-03 0.205E-02 -.859E-03
   -.116E+00 0.165E+01 0.491E+02   -.387E+00 -.217E+01 -.815E+02   0.503E+00 0.517E+00 0.324E+02   0.663E-04 0.425E-04 -.103E-02
   0.243E-01 -.237E+01 0.225E+02   0.350E+00 0.346E+01 -.555E+02   -.373E+00 -.109E+01 0.330E+02   -.142E-03 -.279E-03 0.118E-02
   0.297E+02 0.666E+02 -.517E+02   -.416E+02 -.952E+02 0.662E+02   0.118E+02 0.286E+02 -.145E+02   0.233E-02 0.369E-02 0.379E-02
   0.655E-02 0.271E+00 0.300E+02   -.275E+00 -.554E+00 -.628E+02   0.268E+00 0.283E+00 0.328E+02   -.173E-04 0.350E-04 0.131E-03
   0.106E+03 0.452E+02 0.273E+01   -.104E+03 -.460E+02 -.275E+01   -.194E+01 0.817E+00 0.162E-01   0.307E-03 -.140E-03 -.171E-03
   0.114E+03 0.628E+02 0.134E+02   -.112E+03 -.621E+02 -.136E+02   -.273E+01 -.738E+00 0.242E+00   -.500E-04 -.102E-02 -.278E-03
   0.115E+03 0.342E+02 0.428E+02   -.113E+03 -.356E+02 -.412E+02   -.191E+01 0.133E+01 -.159E+01   -.450E-04 -.141E-03 -.485E-03
   -.106E+03 -.446E+02 -.311E+01   0.104E+03 0.455E+02 0.274E+01   0.189E+01 -.838E+00 0.372E+00   0.538E-03 -.130E-03 0.212E-03
   -.123E+03 -.585E+02 -.818E+01   0.120E+03 0.578E+02 0.921E+01   0.305E+01 0.741E+00 -.104E+01   -.200E-03 -.297E-03 -.903E-04
   -.107E+03 -.484E+02 0.111E+02   0.105E+03 0.491E+02 -.106E+02   0.200E+01 -.730E+00 -.446E+00   0.741E-04 0.916E-04 0.117E-03
   -.966E+02 0.703E+02 0.314E+01   0.963E+02 -.682E+02 -.316E+01   0.330E+00 -.210E+01 0.157E-01   0.252E-03 0.951E-05 -.248E-04
   -.100E+03 0.604E+02 0.527E+01   0.994E+02 -.585E+02 -.601E+01   0.100E+01 -.196E+01 0.741E+00   -.221E-05 0.444E-03 0.354E-03
   -.102E+03 0.711E+02 0.265E+02   0.102E+03 -.691E+02 -.256E+02   0.931E-02 -.201E+01 -.954E+00   0.182E-03 0.147E-03 -.330E-03
   0.931E+02 -.757E+02 -.322E+01   -.928E+02 0.735E+02 0.280E+01   -.260E+00 0.215E+01 0.423E+00   0.259E-03 -.147E-03 -.203E-04
   0.110E+03 -.478E+02 -.172E+02   -.108E+03 0.457E+02 0.173E+02   -.224E+01 0.206E+01 -.140E+00   -.935E-03 0.655E-03 0.636E-04
   0.928E+02 -.688E+02 0.116E+02   -.925E+02 0.667E+02 -.112E+02   -.349E+00 0.207E+01 -.420E+00   -.183E-05 -.256E-04 0.349E-03
   -.102E+02 -.118E+03 0.389E+01   0.863E+01 0.117E+03 -.389E+01   0.160E+01 0.132E+01 0.425E-02   -.142E-03 0.166E-05 -.177E-03
   0.202E+02 -.115E+03 -.193E+01   -.205E+02 0.113E+03 0.113E+01   0.329E+00 0.215E+01 0.801E+00   -.337E-03 -.346E-03 0.192E-03
   -.143E+02 -.123E+03 0.287E+02   0.124E+02 0.122E+03 -.279E+02   0.184E+01 0.119E+01 -.742E+00   -.849E-04 0.156E-03 -.314E-03
   0.107E+02 0.118E+03 -.674E+01   -.900E+01 -.116E+03 0.626E+01   -.167E+01 -.137E+01 0.481E+00   -.167E-03 -.228E-03 0.263E-03
   -.544E+02 0.105E+03 -.104E+02   0.535E+02 -.102E+03 0.109E+02   0.934E+00 -.260E+01 -.501E+00   0.204E-03 -.354E-03 0.280E-03
   0.117E+02 0.115E+03 0.119E+02   -.101E+02 -.114E+03 -.114E+02   -.160E+01 -.138E+01 -.488E+00   0.735E-04 -.275E-04 0.474E-03
   -.745E+01 0.335E+01 -.553E+02   0.757E+01 -.337E+01 0.551E+02   -.112E+00 0.224E-01 0.295E+00   -.413E-03 0.658E-03 0.351E-03
   0.132E+01 0.204E+02 -.463E+02   -.107E+01 -.204E+02 0.467E+02   -.258E+00 -.220E-02 -.408E+00   0.514E-03 -.141E-03 -.651E-04
   0.133E+00 0.337E+01 -.490E+02   -.836E-01 -.330E+01 0.493E+02   -.482E-01 -.697E-01 -.287E+00   -.541E-04 0.391E-04 -.149E-03
   0.110E+02 0.731E+01 0.444E+02   -.109E+02 -.707E+01 -.450E+02   -.142E+00 -.238E+00 0.589E+00   0.492E-03 0.121E-03 0.506E-03
   0.916E+01 -.139E+02 0.518E+02   -.943E+01 0.138E+02 -.511E+02   0.273E+00 0.731E-01 -.715E+00   0.314E-04 0.763E-04 0.490E-04
   0.108E+01 -.568E+00 0.547E+02   -.103E+01 0.544E+00 -.547E+02   -.452E-01 0.241E-01 0.243E-01   -.138E-03 0.171E-03 0.174E-03
   0.369E+01 -.141E+00 -.621E+02   -.359E+01 0.113E+00 0.618E+02   -.930E-01 0.289E-01 0.325E+00   -.230E-03 0.365E-03 -.328E-04
   0.695E+01 -.190E+02 -.559E+02   -.741E+01 0.188E+02 0.556E+02   0.465E+00 0.199E+00 0.256E+00   0.346E-03 0.205E-03 -.511E-03
   0.221E+01 0.425E+01 -.303E+02   -.210E+01 -.411E+01 0.314E+02   -.110E+00 -.132E+00 -.109E+01   -.534E-04 -.775E-05 -.381E-04
   -.609E+01 0.203E+01 0.438E+02   0.603E+01 -.203E+01 -.444E+02   0.672E-01 -.223E-02 0.564E+00   -.130E-03 0.478E-03 -.149E-03
   -.136E+02 -.839E+01 0.247E+02   0.133E+02 0.782E+01 -.259E+02   0.229E+00 0.569E+00 0.115E+01   0.265E-03 0.426E-03 -.436E-03
   0.328E+01 0.343E+01 0.733E+02   -.316E+01 -.336E+01 -.726E+02   -.124E+00 -.700E-01 -.683E+00   -.147E-03 0.119E-03 0.321E-03
   0.103E+02 0.411E+02 0.106E+01   -.113E+02 -.404E+02 -.952E+00   0.998E+00 -.742E+00 -.105E+00   -.302E-03 -.118E-03 -.126E-03
   0.697E+01 0.349E+02 0.668E+01   -.817E+01 -.345E+02 -.654E+01   0.120E+01 -.394E+00 -.140E+00   0.529E-03 -.102E-03 0.135E-03
   0.110E+02 0.425E+02 -.173E+01   -.121E+02 -.415E+02 0.222E+01   0.104E+01 -.966E+00 -.490E+00   0.346E-04 0.485E-04 -.202E-03
   -.836E+01 -.417E+02 0.185E+01   0.941E+01 0.409E+02 -.193E+01   -.105E+01 0.826E+00 0.820E-01   -.336E-03 -.127E-03 -.275E-03
   -.142E+02 -.322E+02 -.266E+01   0.159E+02 0.312E+02 0.261E+01   -.173E+01 0.106E+01 0.596E-01   0.922E-03 0.233E-03 -.437E-03
   -.861E+01 -.416E+02 0.343E+01   0.967E+01 0.409E+02 -.313E+01   -.107E+01 0.761E+00 -.301E+00   -.354E-04 -.101E-03 -.231E-04
   -.412E+02 -.131E+02 0.179E+01   0.411E+02 0.118E+02 -.169E+01   0.154E+00 0.130E+01 -.101E+00   -.333E-03 -.330E-03 -.207E-03
   -.436E+02 -.616E+01 0.617E+01   0.436E+02 0.525E+01 -.634E+01   0.648E-02 0.913E+00 0.168E+00   -.110E-02 -.173E-03 -.309E-03
   -.460E+02 -.177E+02 0.549E+00   0.455E+02 0.162E+02 0.995E-01   0.566E+00 0.149E+01 -.654E+00   -.746E-04 -.171E-03 -.477E-04
   0.425E+02 0.142E+02 0.394E+01   -.422E+02 -.130E+02 -.411E+01   -.342E+00 -.126E+01 0.171E+00   -.766E-03 -.295E-03 0.212E-03
   0.466E+02 0.653E+00 -.735E+01   -.466E+02 0.134E+01 0.711E+01   0.252E-02 -.199E+01 0.245E+00   -.699E-03 0.239E-03 -.398E-03
   0.402E+02 0.121E+02 0.303E+01   -.401E+02 -.108E+02 -.275E+01   -.127E+00 -.128E+01 -.278E+00   -.366E-04 -.106E-03 -.613E-04
   0.316E+02 -.284E+02 0.448E+00   -.305E+02 0.289E+02 -.349E+00   -.113E+01 -.504E+00 -.989E-01   0.239E-04 -.412E-03 -.172E-03
   0.249E+02 -.236E+02 -.552E+00   -.244E+02 0.243E+02 -.328E+00   -.513E+00 -.695E+00 0.880E+00   0.477E-03 -.354E-04 0.232E-03
   0.326E+02 -.276E+02 0.396E+01   -.314E+02 0.280E+02 -.335E+01   -.114E+01 -.395E+00 -.603E+00   0.289E-03 -.253E-03 -.136E-03
   -.309E+02 0.280E+02 0.780E-01   0.297E+02 -.286E+02 -.237E+00   0.123E+01 0.555E+00 0.162E+00   0.270E-03 -.698E-03 -.129E-03
   -.166E+02 0.179E+02 -.168E+02   0.163E+02 -.182E+02 0.151E+02   0.271E+00 0.210E+00 0.173E+01   0.195E-04 -.137E-04 0.871E-03
   -.305E+02 0.295E+02 0.318E+01   0.294E+02 -.301E+02 -.278E+01   0.116E+01 0.534E+00 -.397E+00   -.972E-04 -.119E-03 0.147E-03
   0.857E+00 0.111E+01 -.780E+02   -.946E+00 -.135E+01 0.858E+02   0.900E-01 0.242E+00 -.784E+01   -.837E-05 -.174E-04 0.106E-03
   -.126E+02 -.216E+02 -.338E+02   0.147E+02 0.267E+02 0.371E+02   -.213E+01 -.513E+01 -.336E+01   0.877E-04 0.135E-03 0.154E-03
   -.342E+00 -.388E+00 -.755E+02   0.394E+00 0.449E+00 0.834E+02   -.523E-01 -.613E-01 -.785E+01   -.220E-05 0.132E-04 0.264E-04
   -.312E-01 0.335E+00 -.749E+02   0.336E-01 -.363E+00 0.828E+02   -.174E-02 0.283E-01 -.786E+01   -.349E-05 0.528E-05 -.719E-04
   -.173E+01 -.667E+01 0.505E+02   0.190E+01 0.726E+01 -.570E+02   -.171E+00 -.598E+00 0.656E+01   0.115E-03 0.193E-03 -.304E-03
   -.820E+00 -.454E+00 -.712E+02   0.913E+00 0.537E+00 0.791E+02   -.941E-01 -.830E-01 -.787E+01   -.109E-06 0.700E-05 -.378E-04
   0.199E+02 0.417E+02 -.313E+02   -.226E+02 -.481E+02 0.347E+02   0.271E+01 0.632E+01 -.335E+01   0.426E-05 0.573E-05 -.134E-03
 -----------------------------------------------------------------------------------------------
   -.582E-01 -.138E+01 -.979E+02   -.636E-12 0.711E-14 -.725E-12   0.639E-01 0.139E+01 0.979E+02   -.290E-02 -.294E-02 -.306E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84665      0.68378      0.43358         0.000093      0.001359     -0.000391
      2.71557      0.59528      7.40962         0.000364     -0.000224      0.000890
      2.89185      0.69327     14.24775        -0.001690     -0.000174     -0.000064
      1.87590      7.54620      6.39593         0.000972      0.001651     -0.001506
      2.00039      7.58565     13.28823         0.000478      0.000210     -0.002547
      1.86929      7.54979     20.22221         0.000149      0.000412      0.000613
      7.55154      2.11012      0.43913         0.000804      0.000333      0.000184
      7.63176      2.08203      7.38757         0.001539     -0.000833      0.000892
      7.49142      2.10804     14.27075         0.000502     -0.001287      0.001361
     -2.65490      6.12167      6.36898        -0.000522      0.000597      0.000237
     -2.85492      6.21988     13.25906        -0.002140     -0.001471     -0.004394
     -2.70295      6.13299     20.21473        -0.000032      0.001054     -0.000096
      3.94452      5.47417      0.44175         0.000510      0.001204      0.000019
      3.97606      5.54926      7.38101         0.002946     -0.001224     -0.003462
      3.95387      5.47815     14.28846         0.000990      0.001254     -0.001852
      0.82731      2.88186      6.41896         0.002421      0.001713     -0.001912
      0.77735      2.41882     13.06580        -0.000403     -0.004659     -0.001601
      0.82458      2.83757     20.20012         0.000204     -0.000187      0.000310
      1.94288      7.59930      3.89689        -0.000284      0.001666      0.000968
      1.96394      7.54870     10.79471        -0.001845     -0.003936     -0.003637
      1.94755      7.58835     17.72392         0.000055      0.000778      0.001071
      2.90737      0.72616      2.93545        -0.000016      0.001462      0.001166
      2.96227      0.74805      9.88868         0.000170     -0.000945      0.000489
      2.87852      0.72697     16.75271        -0.000549      0.001418      0.002374
     -2.73982      6.14661      3.87298         0.001441     -0.000424      0.001014
     -2.72699      6.12416     10.77555         0.001776     -0.000752     -0.003595
     -2.75036      6.13885     17.71223         0.000216      0.000543     -0.000343
      7.46790      2.15271      2.93932         0.000024      0.001054      0.000903
      7.37017      2.22500      9.86219        -0.000539     -0.001840      0.002468
      7.47491      2.18379     16.76798        -0.001732     -0.001772      0.005075
      0.82862      2.76950      3.91295         0.000714     -0.000068     -0.000063
      0.86318      3.00899     10.65439         0.002744      0.002223      0.002460
      0.82697      2.82967     17.69448        -0.000347      0.000419     -0.000220
      3.95568      5.38573      2.94268         0.001334      0.001059      0.000788
      3.94398      5.44944      9.88261         0.002189      0.002270      0.001127
      3.94183      5.31801     16.78367        -0.000032     -0.000623      0.000374
     -0.83878      4.02216      1.68618         0.000081      0.000407     -0.000107
     -0.89356      4.07898      8.60631        -0.004119     -0.002281      0.000511
     -0.81990      4.00113     15.45225        -0.001158     -0.002326      0.000944
      5.62366      4.26046      5.13384        -0.002310     -0.001687     -0.000535
      5.69094      4.17918     12.04474        -0.002043     -0.001614     -0.000780
      5.62582      4.24348     18.97262        -0.000062      0.000240      0.000026
      1.71099      5.52278      1.69405         0.001450      0.000461      0.000481
      1.72179      5.56355      8.60154         0.006757     -0.001583     -0.000810
      1.71251      5.55393     15.52424         0.001648      0.000292      0.000729
      3.06072      2.72654      5.15653         0.005385     -0.000574     -0.000319
      3.06956      2.69650     11.99154         0.003663     -0.001801     -0.000080
      3.06445      2.74576     18.94841        -0.000340      0.000833     -0.000300
     -0.85584      6.99412      1.68307         0.000348      0.002229     -0.000215
     -0.84733      6.98572      8.63596         0.000702     -0.000122     -0.000624
     -0.87043      6.99479     15.52086        -0.001628      0.001077      0.001010
      5.65368      1.29097      5.15391         0.000209      0.004802      0.001063
      5.65529      1.25456     12.03589         0.000184      0.000362     -0.000867
      5.63953      1.28173     18.95758         0.000016      0.000551      0.000604
      5.03007      1.03346      1.64384         0.000189      0.001135      0.000306
      4.98629      1.04397      8.46500         0.000436      0.000773     -0.000374
      5.03800      1.02968     15.50049        -0.001144     -0.000683     -0.000872
     -0.24625      7.25388      5.10567         0.002473      0.002595      0.000362
     -0.16540      7.19361     12.07009        -0.002888     -0.000227      0.003016
     -0.24633      7.24097     18.91401         0.000521      0.000673      0.000326
      6.15237      3.83581      1.63335         0.000108      0.000785     -0.000404
      6.12397      3.83949      8.44889        -0.001423     -0.000421     -0.000509
      6.15442      3.86855     15.45366         0.000170     -0.000400     -0.001315
     -1.36358      4.41407      5.08955        -0.000638      0.000761      0.000543
     -1.34858      4.52545     12.13815        -0.001467     -0.000794      0.002539
     -1.36843      4.43315     18.94334         0.000065      0.000325      0.000991
      3.15320      3.40202      1.64208         0.000585      0.000091      0.000482
      3.16575      3.44894      8.54746         0.000359      0.000084      0.001542
      3.09694      3.39563     15.40698        -0.001127     -0.000725     -0.001378
      1.62562      4.85437      5.10046         0.000783     -0.000042     -0.000899
      1.60174      4.74733     12.29023        -0.000498      0.000805      0.005294
      1.61510      4.86345     18.94652        -0.000104      0.000124      0.000505
      4.77843      8.26918      1.91632         0.001013      0.000912      0.000163
      4.71855      8.19128      9.13540        -0.001032      0.001502      0.002747
      4.76520      8.26525     15.86271        -0.000489      0.000326      0.003602
      4.78194      8.25902      5.36269         0.001152      0.000500     -0.003080
      0.05703      0.20165     11.81740        -0.002301     -0.003911     -0.006812
      4.77673      8.26506     19.16373         0.000062      0.000542      0.000341
      1.19427      2.06828      1.66339         0.000208      0.000805      0.000085
      1.18237      2.04143      8.56293        -0.001407     -0.000736      0.000348
      1.16796      2.01983     15.51314        -0.000825     -0.000148     -0.000724
      3.57769      6.19899      5.10128         0.000003      0.000990     -0.000242
      3.55581      6.13100     12.12456        -0.000970     -0.000031      0.000468
      3.57417      6.19106     18.96721        -0.000015      0.000165     -0.000045
      2.38688      8.27197      1.66406         0.000590      0.000687     -0.000163
      7.09383      0.02699      8.54365        -0.001682      0.000005      0.001064
      7.18648      0.00932     15.54674        -0.000345     -0.000743     -0.000296
     -2.38503      8.26963      5.09167         0.000660      0.000389     -0.000046
     -2.18211      8.24426     12.05227        -0.002006     -0.000365      0.000499
     -2.37706      8.27062     18.96041         0.000398      0.000544      0.000050
      5.97061      6.19819      1.65817         0.000679      0.000862     -0.000003
     -3.43082      6.18073      8.51479         0.003089     -0.001655      0.000029
      5.94167      6.22507     15.53683        -0.000240      0.000273     -0.000203
      8.35837      2.05469      5.09789         0.001186      0.001164      0.000169
      7.98421      2.26149     12.05303         0.000499     -0.001014      0.001113
      8.35394      2.07161     18.96308         0.000066      0.000634      0.000257
      0.01717      5.51662      6.83728         0.001201     -0.000599      0.000187
      0.00695      5.58011     13.86005        -0.000876      0.000127      0.001559
      0.00388      5.52451     20.69557         0.000636      0.000946      0.000411
      4.75553      2.79548      6.78634        -0.000591      0.001210      0.000349
      4.74104      2.73380     13.78434        -0.000443     -0.000607      0.000193
      4.77188      2.75132     20.66592        -0.000027      0.000792      0.000016
      4.78222      2.75657      3.38217         0.001019      0.000793     -0.000692
      4.75791      2.74622     10.25569        -0.000387     -0.001284      0.000614
      4.77507      2.78496     17.25563         0.000223      0.000161     -0.000239
     -0.00270      5.51907      3.37148         0.000021      0.001504      0.000051
      0.05013      5.45103     10.31122        -0.000023      0.000072      0.000450
     -0.00341      5.49245     17.24636        -0.000163     -0.000021     -0.000045
      3.67747      0.25187      1.67325         0.002558     -0.000652     -0.000631
      3.65477      0.23673      8.59292        -0.001333     -0.000156     -0.001587
      3.68194      0.25659     15.51796         0.002712     -0.002511     -0.001001
      1.10898      8.03027      5.13239         0.001676     -0.005737      0.000704
      1.17168      8.00147     12.04645        -0.000785     -0.001034      0.005746
      1.10610      8.02319     18.95732        -0.000010     -0.000055     -0.000066
      7.50372      3.05221      1.67347         0.001512      0.001995     -0.000368
      7.48198      3.07815      8.56518         0.007348      0.004345     -0.001835
      7.49119      3.06670     15.49892         0.000972      0.004653     -0.004767
     -2.70500      5.21143      5.10953         0.005927      0.003863     -0.002117
     -2.73620      5.25275     12.05441         0.002166      0.001265      0.007345
     -2.72051      5.21630     18.96414         0.000558      0.000707      0.000941
      3.15622      4.96406      1.67949        -0.001212      0.002436     -0.000115
      3.16979      5.01228      8.59182        -0.011852     -0.000892     -0.000351
      3.14043      4.95343     15.50919        -0.004082      0.001416      0.002080
      1.61595      3.29224      5.14241        -0.006624      0.003517      0.002538
      1.60990      3.21607     11.99494        -0.007217     -0.004486     -0.004882
      1.61708      3.30032     18.95073         0.001108      0.000933      0.000035
      4.77082      8.22884      6.33992         0.000532      0.000434      0.003541
      0.39382      1.02878     12.31058        -0.001972     -0.003087     -0.005685
     -4.76855      8.27289     20.14252         0.000145      0.000235     -0.000627
      4.77879      8.26557      2.89459         0.000621      0.000764      0.000514
      0.09502      0.31995     10.80174        -0.003983     -0.007106     -0.005967
     -4.77472      8.27610     16.84222        -0.000295      0.000008      0.000293
      4.37084      7.37410      9.56230        -0.005043     -0.012032     -0.005900
 -----------------------------------------------------------------------------------
    total drift:                                0.002884     -0.000562     -0.003184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70639814 eV

  energy  without entropy=     -941.70639814  energy(sigma->0) =     -941.70639814
 
 d Force =-0.1012087E-03[-0.116E-03,-0.866E-04]  d Energy =-0.9618874E-04-0.502E-05
 d Force =-0.8794511E-01[-0.880E-01,-0.879E-01]  d Ewald  =-0.8794500E-01-0.109E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.57301     -4.51524     -0.33799
     -4.51524    -51.71181     -0.00280
     -0.33798     -0.00280    -49.83413
  FORCES: max atom, RMS     0.014318    0.003624
  FORCE total and by dimension    0.041791    0.012032
  Stress total and by dimension   86.936142   51.711814
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.843E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3475
 eigenvalue spectrum of G is  0.3475


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61458.81 KBytes
  max/ min on nodes  :       5760.32       4791.70

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.31: real time    8.36


----------------------------------------- Iteration   49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.63

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) : 0.4941394E-05  (-0.5549254E-02)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8841133 magnetization 

 Broyden mixing:
  rms(total) = 0.47201E-02    rms(broyden)= 0.46887E-02
  rms(prec ) = 0.48050E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.34662650
  -Hartree energ DENC   =    -17320.17270985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94162828
  PAW double counting   =    101777.55517583  -101774.11514713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63711514
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70639402 eV

  energy without entropy =     -941.70639402  energy(sigma->0) =     -941.70639402


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1211191E-03  (-0.1353656E-03)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840985 magnetization 

 Broyden mixing:
  rms(total) = 0.22057E-02    rms(broyden)= 0.21977E-02
  rms(prec ) = 0.23007E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9485
  0.9485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.34662650
  -Hartree energ DENC   =    -17320.16451217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94111849
  PAW double counting   =    101777.03064842  -101773.59056585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64497801
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70651514 eV

  energy without entropy =     -941.70651514  energy(sigma->0) =     -941.70651514


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.24

 eigenvalue-minimisations  :  4767
 total energy-change (2. order) : 0.8579489E-05  (-0.3940859E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8841035 magnetization 

 Broyden mixing:
  rms(total) = 0.14071E-02    rms(broyden)= 0.14061E-02
  rms(prec ) = 0.14721E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6664
  1.0404  2.2924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.34662650
  -Hartree energ DENC   =    -17320.16106324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94096667
  PAW double counting   =    101776.87831781  -101773.43814164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64836014
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70650656 eV

  energy without entropy =     -941.70650656  energy(sigma->0) =     -941.70650656


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.66: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    1.08

 eigenvalue-minimisations  :  3738
 total energy-change (2. order) : 0.2153320E-05  (-0.2584324E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8841037 magnetization 

 Broyden mixing:
  rms(total) = 0.43045E-03    rms(broyden)= 0.42992E-03
  rms(prec ) = 0.45571E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3473
  2.2667  0.8876  0.8876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.34662650
  -Hartree energ DENC   =    -17320.15892469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94097376
  PAW double counting   =    101776.61929787  -101773.17901374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65061159
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70650441 eV

  energy without entropy =     -941.70650441  energy(sigma->0) =     -941.70650441


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.46: real time    0.46
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.82: real time    0.82

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.6024493E-06  (-0.1097215E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8841037 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.34662650
  -Hartree energ DENC   =    -17320.15881822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94096592
  PAW double counting   =    101776.60554332  -101773.16524246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65072634
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70650380 eV

  energy without entropy =     -941.70650380  energy(sigma->0) =     -941.70650380


--------------------------------------------------------------------------------------------------------




 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 -71.2515       2 -71.6421       3 -71.5767       4 -71.3784       5 -71.7990
       6 -71.2401       7 -71.2383       8 -71.6272       9 -71.6116      10 -71.4195
      11 -71.7445      12 -71.2558      13 -71.2530      14 -71.5267      15 -71.5870
      16 -71.3853      17 -72.0668      18 -71.2378      19 -71.3374      20 -71.8025
      21 -71.3048      22 -71.2382      23 -71.6529      24 -71.4469      25 -71.3535
      26 -71.7152      27 -71.3146      28 -71.2272      29 -71.7169      30 -71.4316
      31 -71.3384      32 -71.7409      33 -71.3161      34 -71.2408      35 -71.7363
      36 -71.4493      37 -71.4659      38 -71.8184      39 -71.7861      40 -71.6174
      41 -72.0360      42 -71.5163      43 -71.4723      44 -71.7555      45 -71.7449
      46 -71.6237      47 -71.9593      48 -71.5115      49 -71.4721      50 -71.8233
      51 -71.7735      52 -71.5917      53 -72.1157      54 -71.4989      55 -71.4475
      56 -71.8771      57 -71.7098      58 -71.5665      59 -72.1238      60 -71.4861
      61 -71.4412      62 -71.8338      63 -71.6996      64 -71.5645      65 -72.0412
      66 -71.4967      67 -71.4526      68 -71.7826      69 -71.7343      70 -71.5798
      71 -72.0358      72 -71.4910      73 -70.9220      74 -71.5012      75 -71.0873
      76 -71.0901      77 -73.3823      78 -70.9731      79 -44.3502      80 -44.9550
      81 -44.6970      82 -44.4529      83 -45.2535      84 -44.3781      85 -44.3183
      86 -44.7494      87 -44.5238      88 -44.4653      89 -44.9483      90 -44.3798
      91 -44.3206      92 -44.8353      93 -44.5361      94 -44.4535      95 -45.0723
      96 -44.3677      97 -44.8658      98 -44.8863      99 -44.6456     100 -44.7191
     101 -45.0338     102 -44.5650     103 -44.7147     104 -45.0826     105 -44.8130
     106 -44.6206     107 -45.0546     108 -44.7258     109 -86.2866     110 -86.6782
     111 -86.5527     112 -86.4021     113 -86.8786     114 -86.3189     115 -86.2806
     116 -86.6733     117 -86.5639     118 -86.4216     119 -86.8094     120 -86.3303
     121 -86.2896     122 -86.6443     123 -86.5618     124 -86.4197     125 -86.8913
     126 -86.3263     127 -35.8457     128 -36.7159     129 -35.6918     130 -35.6489
     131 -36.1821     132 -35.7126     133 -36.2088
 
 
 
 E-fermi :   2.2553     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3670      2.00000
      2     -36.2168      2.00000
      3     -36.1936      2.00000
      4     -36.1670      2.00000
      5     -36.1491      2.00000
      6     -36.0878      2.00000
      7     -36.0672      2.00000
      8     -36.0208      2.00000
      9     -35.9745      2.00000
     10     -35.9591      2.00000
     11     -35.9219      2.00000
     12     -35.8771      2.00000
     13     -35.8526      2.00000
     14     -35.8441      2.00000
     15     -35.8220      2.00000
     16     -35.8155      2.00000
     17     -35.7599      2.00000
     18     -35.7367      2.00000
     19     -35.6845      2.00000
     20     -35.6619      2.00000
     21     -35.6502      2.00000
     22     -35.5895      2.00000
     23     -35.5783      2.00000
     24     -35.5765      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4727      2.00000
     29     -35.4460      2.00000
     30     -35.4427      2.00000
     31     -18.6263      2.00000
     32     -18.5453      2.00000
     33     -18.5307      2.00000
     34     -18.4083      2.00000
     35     -18.3710      2.00000
     36     -18.2972      2.00000
     37     -18.2749      2.00000
     38     -18.2340      2.00000
     39     -18.2335      2.00000
     40     -18.1522      2.00000
     41     -18.1336      2.00000
     42     -18.0889      2.00000
     43     -18.0759      2.00000
     44     -18.0669      2.00000
     45     -18.0108      2.00000
     46     -18.0045      2.00000
     47     -17.9805      2.00000
     48     -17.8989      2.00000
     49     -17.8955      2.00000
     50     -17.6691      2.00000
     51     -17.5599      2.00000
     52     -17.5158      2.00000
     53     -17.5027      2.00000
     54     -17.4731      2.00000
     55     -17.4296      2.00000
     56     -17.4101      2.00000
     57     -17.3948      2.00000
     58     -17.3588      2.00000
     59     -17.3413      2.00000
     60     -17.3191      2.00000
     61     -17.2982      2.00000
     62     -17.2949      2.00000
     63     -17.2824      2.00000
     64     -17.2639      2.00000
     65     -17.2432      2.00000
     66     -17.2365      2.00000
     67     -17.1967      2.00000
     68     -17.1810      2.00000
     69     -17.1741      2.00000
     70     -17.1636      2.00000
     71     -17.1569      2.00000
     72     -17.1506      2.00000
     73     -17.1416      2.00000
     74     -17.1339      2.00000
     75     -17.1191      2.00000
     76     -17.1041      2.00000
     77     -17.0875      2.00000
     78     -17.0802      2.00000
     79     -17.0616      2.00000
     80     -17.0568      2.00000
     81     -17.0520      2.00000
     82     -17.0291      2.00000
     83     -17.0125      2.00000
     84     -17.0111      2.00000
     85     -17.0074      2.00000
     86     -16.9885      2.00000
     87     -16.9804      2.00000
     88     -16.9777      2.00000
     89     -16.9656      2.00000
     90     -16.9633      2.00000
     91     -16.9560      2.00000
     92     -16.9459      2.00000
     93     -16.9410      2.00000
     94     -16.9299      2.00000
     95     -16.9126      2.00000
     96     -16.9030      2.00000
     97     -16.8853      2.00000
     98     -16.8781      2.00000
     99     -16.8716      2.00000
    100     -16.8590      2.00000
    101     -16.8460      2.00000
    102     -16.8427      2.00000
    103     -16.8315      2.00000
    104     -16.8279      2.00000
    105     -16.8183      2.00000
    106     -16.8108      2.00000
    107     -16.8023      2.00000
    108     -16.7889      2.00000
    109     -16.7810      2.00000
    110     -16.7581      2.00000
    111     -16.7493      2.00000
    112     -16.7388      2.00000
    113     -16.7176      2.00000
    114     -16.7156      2.00000
    115     -16.7135      2.00000
    116     -16.7080      2.00000
    117     -16.6937      2.00000
    118     -16.6914      2.00000
    119     -16.6744      2.00000
    120     -16.6616      2.00000
    121     -16.6469      2.00000
    122     -16.6336      2.00000
    123     -16.6133      2.00000
    124     -16.6080      2.00000
    125     -16.6021      2.00000
    126     -16.5896      2.00000
    127     -16.5797      2.00000
    128     -16.5761      2.00000
    129     -16.5560      2.00000
    130     -16.5541      2.00000
    131     -16.5404      2.00000
    132     -16.5024      2.00000
    133     -16.5003      2.00000
    134     -16.4688      2.00000
    135     -16.4312      2.00000
    136     -16.4308      2.00000
    137     -16.4131      2.00000
    138     -16.3659      2.00000
    139     -16.3570      2.00000
    140     -15.7475      2.00000
    141     -15.6790      2.00000
    142     -15.6671      2.00000
    143     -15.6338      2.00000
    144     -15.5580      2.00000
    145     -15.5018      2.00000
    146     -15.4704      2.00000
    147     -15.4629      2.00000
    148     -15.4406      2.00000
    149     -15.4349      2.00000
    150     -15.4149      2.00000
    151     -15.3838      2.00000
    152     -15.3512      2.00000
    153     -15.3488      2.00000
    154     -15.3462      2.00000
    155     -15.3345      2.00000
    156     -15.3279      2.00000
    157     -15.2937      2.00000
    158     -15.2747      2.00000
    159     -15.2673      2.00000
    160     -15.2382      2.00000
    161     -15.2075      2.00000
    162     -15.1937      2.00000
    163     -15.1907      2.00000
    164     -15.1861      2.00000
    165     -15.1831      2.00000
    166     -15.1623      2.00000
    167     -15.1457      2.00000
    168     -15.1342      2.00000
    169     -15.1279      2.00000
    170     -15.1187      2.00000
    171     -15.1029      2.00000
    172     -15.1000      2.00000
    173     -15.0786      2.00000
    174     -15.0704      2.00000
    175     -15.0700      2.00000
    176     -15.0227      2.00000
    177     -15.0073      2.00000
    178     -15.0052      2.00000
    179     -14.9868      2.00000
    180     -14.9769      2.00000
    181     -14.9725      2.00000
    182     -14.9433      2.00000
    183     -14.9388      2.00000
    184     -14.9332      2.00000
    185     -14.9293      2.00000
    186     -14.9038      2.00000
    187     -14.8795      2.00000
    188     -14.8725      2.00000
    189     -14.8417      2.00000
    190     -14.8391      2.00000
    191     -14.8372      2.00000
    192     -14.7764      2.00000
    193     -14.7720      2.00000
    194     -14.7563      2.00000
    195     -14.6571      2.00000
    196     -14.6418      2.00000
    197     -14.5368      2.00000
    198     -14.4702      2.00000
    199      -6.1787      2.00000
    200      -5.4852      2.00000
    201      -5.2166      2.00000
    202      -5.1760      2.00000
    203      -5.1603      2.00000
    204      -5.1036      2.00000
    205      -5.0182      2.00000
    206      -4.9991      2.00000
    207      -4.9581      2.00000
    208      -4.9093      2.00000
    209      -4.8970      2.00000
    210      -4.8268      2.00000
    211      -4.7778      2.00000
    212      -4.7628      2.00000
    213      -4.6776      2.00000
    214      -4.6711      2.00000
    215      -4.6572      2.00000
    216      -4.6036      2.00000
    217      -4.6025      2.00000
    218      -3.3566      2.00000
    219      -3.3206      2.00000
    220      -3.2789      2.00000
    221      -3.2417      2.00000
    222      -3.1509      2.00000
    223      -3.1005      2.00000
    224      -3.0840      2.00000
    225      -3.0525      2.00000
    226      -3.0512      2.00000
    227      -2.9809      2.00000
    228      -2.9663      2.00000
    229      -2.9557      2.00000
    230      -2.9280      2.00000
    231      -2.9174      2.00000
    232      -2.8972      2.00000
    233      -2.8760      2.00000
    234      -2.8579      2.00000
    235      -2.8525      2.00000
    236      -2.8349      2.00000
    237      -2.8108      2.00000
    238      -2.7972      2.00000
    239      -2.7837      2.00000
    240      -2.7754      2.00000
    241      -2.7658      2.00000
    242      -2.7521      2.00000
    243      -2.7281      2.00000
    244      -2.7116      2.00000
    245      -2.6756      2.00000
    246      -2.6600      2.00000
    247      -2.6443      2.00000
    248      -2.6383      2.00000
    249      -2.6270      2.00000
    250      -2.6178      2.00000
    251      -2.5993      2.00000
    252      -2.5937      2.00000
    253      -2.5507      2.00000
    254      -2.5267      2.00000
    255      -2.5151      2.00000
    256      -2.5128      2.00000
    257      -2.4942      2.00000
    258      -2.4744      2.00000
    259      -2.4626      2.00000
    260      -2.4534      2.00000
    261      -2.3990      2.00000
    262      -2.3838      2.00000
    263      -2.3703      2.00000
    264      -2.3585      2.00000
    265      -2.3524      2.00000
    266      -2.3217      2.00000
    267      -2.3067      2.00000
    268      -2.2940      2.00000
    269      -2.2872      2.00000
    270      -2.2090      2.00000
    271      -2.2040      2.00000
    272      -2.1986      2.00000
    273      -2.1783      2.00000
    274      -2.1747      2.00000
    275      -2.1726      2.00000
    276      -1.9459      2.00000
    277      -1.6395      2.00000
    278      -1.3343      2.00000
    279      -1.2541      2.00000
    280      -1.2395      2.00000
    281      -1.0776      2.00000
    282      -1.0620      2.00000
    283      -1.0093      2.00000
    284      -0.9561      2.00000
    285      -0.9202      2.00000
    286      -0.9150      2.00000
    287      -0.8840      2.00000
    288      -0.8654      2.00000
    289      -0.8505      2.00000
    290      -0.8260      2.00000
    291      -0.7613      2.00000
    292      -0.7505      2.00000
    293      -0.7175      2.00000
    294      -0.7126      2.00000
    295      -0.6755      2.00000
    296      -0.6498      2.00000
    297      -0.6423      2.00000
    298      -0.6263      2.00000
    299      -0.6084      2.00000
    300      -0.5884      2.00000
    301      -0.5740      2.00000
    302      -0.5649      2.00000
    303      -0.5540      2.00000
    304      -0.5364      2.00000
    305      -0.5185      2.00000
    306      -0.4938      2.00000
    307      -0.4550      2.00000
    308      -0.4368      2.00000
    309      -0.4128      2.00000
    310      -0.4057      2.00000
    311      -0.4014      2.00000
    312      -0.3897      2.00000
    313      -0.3857      2.00000
    314      -0.3758      2.00000
    315      -0.3704      2.00000
    316      -0.3496      2.00000
    317      -0.3212      2.00000
    318      -0.3102      2.00000
    319      -0.2946      2.00000
    320      -0.2834      2.00000
    321      -0.2687      2.00000
    322      -0.2592      2.00000
    323      -0.2307      2.00000
    324      -0.2264      2.00000
    325      -0.1933      2.00000
    326      -0.1846      2.00000
    327      -0.1361      2.00000
    328      -0.1307      2.00000
    329      -0.1201      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0961      2.00000
    333      -0.0754      2.00000
    334      -0.0623      2.00000
    335      -0.0352      2.00000
    336      -0.0068      2.00000
    337       0.0005      2.00000
    338       0.0223      2.00000
    339       0.0594      2.00000
    340       0.0709      2.00000
    341       0.0900      2.00000
    342       0.1460      2.00000
    343       0.1556      2.00000
    344       0.1632      2.00000
    345       0.1741      2.00000
    346       0.2079      2.00000
    347       0.2205      2.00000
    348       0.2279      2.00000
    349       0.2614      2.00000
    350       0.2654      2.00000
    351       0.2711      2.00000
    352       0.2735      2.00000
    353       0.2830      2.00000
    354       0.3084      2.00000
    355       0.3605      2.00000
    356       0.3665      2.00000
    357       0.3732      2.00000
    358       0.3902      2.00000
    359       0.3999      2.00000
    360       0.4310      2.00000
    361       0.4380      2.00000
    362       0.4448      2.00000
    363       0.5063      2.00000
    364       0.5100      2.00000
    365       0.5558      2.00000
    366       0.6333      2.00000
    367       0.6363      2.00000
    368       0.7340      2.00000
    369       0.7667      2.00000
    370       0.7883      2.00000
    371       0.8868      2.00000
    372       0.9089      2.00000
    373       0.9276      2.00000
    374       0.9799      2.00000
    375       0.9983      2.00000
    376       1.0070      2.00000
    377       1.0269      2.00000
    378       1.0337      2.00000
    379       1.0630      2.00000
    380       1.0642      2.00000
    381       1.0906      2.00000
    382       1.1105      2.00000
    383       1.1334      2.00000
    384       1.1546      2.00000
    385       1.1656      2.00000
    386       1.1724      2.00000
    387       1.1882      2.00000
    388       1.1979      2.00000
    389       1.2067      2.00000
    390       1.2290      2.00000
    391       1.2482      2.00000
    392       1.2781      2.00000
    393       1.2815      2.00000
    394       1.3011      2.00000
    395       1.3053      2.00000
    396       1.3087      2.00000
    397       1.3291      2.00000
    398       1.3600      2.00000
    399       1.3967      2.00000
    400       1.4106      2.00000
    401       1.4251      2.00000
    402       1.4375      2.00000
    403       1.4465      2.00000
    404       1.4673      2.00000
    405       1.4696      2.00000
    406       1.4758      2.00000
    407       1.4965      2.00000
    408       1.5106      2.00000
    409       1.5200      2.00000
    410       1.5572      2.00000
    411       1.5644      2.00000
    412       1.5742      2.00000
    413       1.6011      2.00000
    414       1.6104      2.00000
    415       1.6196      2.00000
    416       1.6378      2.00000
    417       1.6577      2.00000
    418       1.6862      2.00000
    419       1.7044      2.00000
    420       1.7222      2.00000
    421       1.7257      2.00000
    422       1.7558      2.00000
    423       1.7616      2.00000
    424       1.8232      2.00000
    425       1.8300      2.00000
    426       1.8430      2.00000
    427       1.8981      2.00000
    428       1.8992      2.00000
    429       1.9255      2.00000
    430       1.9745      2.00000
    431       1.9813      2.00000
    432       1.9945      2.00000
    433       7.0336      0.00000
    434       7.6772      0.00000
    435       7.7384      0.00000
    436       8.1231      0.00000
    437       8.1587      0.00000
    438       8.2551      0.00000
    439       8.3495      0.00000
    440       8.4146      0.00000
    441       8.4314      0.00000
    442       8.4866      0.00000
    443       8.5139      0.00000
    444       8.5557      0.00000
    445       8.5665      0.00000
    446       8.5933      0.00000
    447       8.6099      0.00000
    448       8.6443      0.00000
    449       8.7002      0.00000
    450       8.7088      0.00000
    451       8.7348      0.00000
    452       8.7510      0.00000
    453       8.7719      0.00000
    454       8.8057      0.00000
    455       8.8402      0.00000
    456       8.8561      0.00000
    457       8.8819      0.00000
    458       8.8912      0.00000
    459       8.9223      0.00000
    460       8.9289      0.00000
    461       8.9335      0.00000
    462       8.9394      0.00000
    463       8.9642      0.00000
    464       8.9697      0.00000
    465       8.9882      0.00000
    466       8.9968      0.00000
    467       9.0316      0.00000
    468       9.0479      0.00000
    469       9.0727      0.00000
    470       9.1036      0.00000
    471       9.1327      0.00000
    472       9.1765      0.00000
    473       9.1900      0.00000
    474       9.2111      0.00000
    475       9.2153      0.00000
    476       9.2275      0.00000
    477       9.2317      0.00000
    478       9.2599      0.00000
    479       9.2715      0.00000
    480       9.2910      0.00000
    481       9.2967      0.00000
    482       9.3042      0.00000
    483       9.3133      0.00000
    484       9.3275      0.00000
    485       9.3561      0.00000
    486       9.3800      0.00000
    487       9.3875      0.00000
    488       9.4193      0.00000
    489       9.4295      0.00000
    490       9.4421      0.00000
    491       9.4627      0.00000
    492       9.4665      0.00000
    493       9.4782      0.00000
    494       9.4811      0.00000
    495       9.5052      0.00000
    496       9.5161      0.00000
    497       9.5254      0.00000
    498       9.5532      0.00000
    499       9.5607      0.00000
    500       9.5830      0.00000
    501       9.6131      0.00000
    502       9.6155      0.00000
    503       9.6239      0.00000
    504       9.6371      0.00000
    505       9.6523      0.00000
    506       9.6603      0.00000
    507       9.6752      0.00000
    508       9.6780      0.00000
    509       9.6888      0.00000
    510       9.7168      0.00000
    511       9.7202      0.00000
    512       9.7314      0.00000
    513       9.7605      0.00000
    514       9.7625      0.00000
    515       9.7794      0.00000
    516       9.7961      0.00000
    517       9.8025      0.00000
    518       9.8061      0.00000
    519       9.8289      0.00000
    520       9.8440      0.00000
    521       9.8469      0.00000
    522       9.8659      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3670      2.00000
      2     -36.2168      2.00000
      3     -36.1936      2.00000
      4     -36.1670      2.00000
      5     -36.1491      2.00000
      6     -36.0878      2.00000
      7     -36.0672      2.00000
      8     -36.0208      2.00000
      9     -35.9745      2.00000
     10     -35.9591      2.00000
     11     -35.9219      2.00000
     12     -35.8771      2.00000
     13     -35.8526      2.00000
     14     -35.8441      2.00000
     15     -35.8220      2.00000
     16     -35.8155      2.00000
     17     -35.7599      2.00000
     18     -35.7367      2.00000
     19     -35.6845      2.00000
     20     -35.6619      2.00000
     21     -35.6502      2.00000
     22     -35.5895      2.00000
     23     -35.5783      2.00000
     24     -35.5765      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4727      2.00000
     29     -35.4460      2.00000
     30     -35.4427      2.00000
     31     -18.6551      2.00000
     32     -18.5643      2.00000
     33     -18.4947      2.00000
     34     -18.4369      2.00000
     35     -18.3564      2.00000
     36     -18.3234      2.00000
     37     -18.2700      2.00000
     38     -18.2412      2.00000
     39     -18.2001      2.00000
     40     -18.1624      2.00000
     41     -18.1047      2.00000
     42     -18.0819      2.00000
     43     -18.0621      2.00000
     44     -18.0491      2.00000
     45     -18.0290      2.00000
     46     -18.0068      2.00000
     47     -17.9752      2.00000
     48     -17.9195      2.00000
     49     -17.8668      2.00000
     50     -17.6233      2.00000
     51     -17.5947      2.00000
     52     -17.5037      2.00000
     53     -17.4836      2.00000
     54     -17.4647      2.00000
     55     -17.4478      2.00000
     56     -17.4279      2.00000
     57     -17.3848      2.00000
     58     -17.3619      2.00000
     59     -17.3303      2.00000
     60     -17.3193      2.00000
     61     -17.3114      2.00000
     62     -17.2787      2.00000
     63     -17.2705      2.00000
     64     -17.2555      2.00000
     65     -17.2365      2.00000
     66     -17.2258      2.00000
     67     -17.2125      2.00000
     68     -17.2053      2.00000
     69     -17.1792      2.00000
     70     -17.1641      2.00000
     71     -17.1589      2.00000
     72     -17.1521      2.00000
     73     -17.1434      2.00000
     74     -17.1344      2.00000
     75     -17.1208      2.00000
     76     -17.1165      2.00000
     77     -17.1077      2.00000
     78     -17.0798      2.00000
     79     -17.0677      2.00000
     80     -17.0599      2.00000
     81     -17.0551      2.00000
     82     -17.0339      2.00000
     83     -17.0301      2.00000
     84     -17.0164      2.00000
     85     -17.0041      2.00000
     86     -16.9903      2.00000
     87     -16.9840      2.00000
     88     -16.9803      2.00000
     89     -16.9715      2.00000
     90     -16.9628      2.00000
     91     -16.9522      2.00000
     92     -16.9432      2.00000
     93     -16.9372      2.00000
     94     -16.9293      2.00000
     95     -16.9195      2.00000
     96     -16.9022      2.00000
     97     -16.8908      2.00000
     98     -16.8818      2.00000
     99     -16.8602      2.00000
    100     -16.8477      2.00000
    101     -16.8442      2.00000
    102     -16.8392      2.00000
    103     -16.8376      2.00000
    104     -16.8248      2.00000
    105     -16.8212      2.00000
    106     -16.8107      2.00000
    107     -16.8015      2.00000
    108     -16.7753      2.00000
    109     -16.7696      2.00000
    110     -16.7663      2.00000
    111     -16.7517      2.00000
    112     -16.7423      2.00000
    113     -16.7340      2.00000
    114     -16.7258      2.00000
    115     -16.7186      2.00000
    116     -16.7151      2.00000
    117     -16.7058      2.00000
    118     -16.6833      2.00000
    119     -16.6668      2.00000
    120     -16.6564      2.00000
    121     -16.6318      2.00000
    122     -16.6289      2.00000
    123     -16.6109      2.00000
    124     -16.6067      2.00000
    125     -16.6019      2.00000
    126     -16.5882      2.00000
    127     -16.5854      2.00000
    128     -16.5737      2.00000
    129     -16.5599      2.00000
    130     -16.5513      2.00000
    131     -16.5389      2.00000
    132     -16.5150      2.00000
    133     -16.4876      2.00000
    134     -16.4749      2.00000
    135     -16.4450      2.00000
    136     -16.4163      2.00000
    137     -16.3975      2.00000
    138     -16.3785      2.00000
    139     -16.3606      2.00000
    140     -15.7455      2.00000
    141     -15.6861      2.00000
    142     -15.6698      2.00000
    143     -15.5972      2.00000
    144     -15.5516      2.00000
    145     -15.5131      2.00000
    146     -15.4951      2.00000
    147     -15.4748      2.00000
    148     -15.4339      2.00000
    149     -15.4172      2.00000
    150     -15.4101      2.00000
    151     -15.3923      2.00000
    152     -15.3787      2.00000
    153     -15.3567      2.00000
    154     -15.3386      2.00000
    155     -15.3253      2.00000
    156     -15.3134      2.00000
    157     -15.2873      2.00000
    158     -15.2753      2.00000
    159     -15.2604      2.00000
    160     -15.2375      2.00000
    161     -15.2210      2.00000
    162     -15.2167      2.00000
    163     -15.2010      2.00000
    164     -15.1890      2.00000
    165     -15.1800      2.00000
    166     -15.1568      2.00000
    167     -15.1522      2.00000
    168     -15.1450      2.00000
    169     -15.1287      2.00000
    170     -15.1209      2.00000
    171     -15.0978      2.00000
    172     -15.0816      2.00000
    173     -15.0711      2.00000
    174     -15.0646      2.00000
    175     -15.0603      2.00000
    176     -15.0519      2.00000
    177     -15.0267      2.00000
    178     -15.0138      2.00000
    179     -15.0076      2.00000
    180     -14.9806      2.00000
    181     -14.9658      2.00000
    182     -14.9569      2.00000
    183     -14.9410      2.00000
    184     -14.9279      2.00000
    185     -14.9009      2.00000
    186     -14.8983      2.00000
    187     -14.8773      2.00000
    188     -14.8657      2.00000
    189     -14.8428      2.00000
    190     -14.8384      2.00000
    191     -14.8049      2.00000
    192     -14.7855      2.00000
    193     -14.7690      2.00000
    194     -14.7476      2.00000
    195     -14.6425      2.00000
    196     -14.6318      2.00000
    197     -14.5258      2.00000
    198     -14.4745      2.00000
    199      -6.1895      2.00000
    200      -5.3752      2.00000
    201      -5.2755      2.00000
    202      -5.1889      2.00000
    203      -5.1270      2.00000
    204      -5.0485      2.00000
    205      -5.0300      2.00000
    206      -5.0000      2.00000
    207      -4.9516      2.00000
    208      -4.9145      2.00000
    209      -4.9077      2.00000
    210      -4.8256      2.00000
    211      -4.8028      2.00000
    212      -4.7803      2.00000
    213      -4.7152      2.00000
    214      -4.6849      2.00000
    215      -4.6668      2.00000
    216      -4.6149      2.00000
    217      -4.5472      2.00000
    218      -3.5724      2.00000
    219      -3.4391      2.00000
    220      -3.3322      2.00000
    221      -3.2476      2.00000
    222      -3.1622      2.00000
    223      -3.1505      2.00000
    224      -3.1213      2.00000
    225      -3.1035      2.00000
    226      -3.0726      2.00000
    227      -3.0296      2.00000
    228      -3.0016      2.00000
    229      -2.9777      2.00000
    230      -2.9757      2.00000
    231      -2.9496      2.00000
    232      -2.9211      2.00000
    233      -2.9071      2.00000
    234      -2.8718      2.00000
    235      -2.8451      2.00000
    236      -2.8248      2.00000
    237      -2.8146      2.00000
    238      -2.7996      2.00000
    239      -2.7666      2.00000
    240      -2.7606      2.00000
    241      -2.7520      2.00000
    242      -2.7407      2.00000
    243      -2.7166      2.00000
    244      -2.7046      2.00000
    245      -2.6834      2.00000
    246      -2.6693      2.00000
    247      -2.6473      2.00000
    248      -2.6221      2.00000
    249      -2.6103      2.00000
    250      -2.6028      2.00000
    251      -2.5859      2.00000
    252      -2.5591      2.00000
    253      -2.5437      2.00000
    254      -2.5315      2.00000
    255      -2.5203      2.00000
    256      -2.5158      2.00000
    257      -2.4951      2.00000
    258      -2.4496      2.00000
    259      -2.4294      2.00000
    260      -2.4023      2.00000
    261      -2.3884      2.00000
    262      -2.3836      2.00000
    263      -2.3670      2.00000
    264      -2.3311      2.00000
    265      -2.3064      2.00000
    266      -2.2867      2.00000
    267      -2.2636      2.00000
    268      -2.2429      2.00000
    269      -2.2282      2.00000
    270      -2.2214      2.00000
    271      -2.1799      2.00000
    272      -2.1464      2.00000
    273      -2.1257      2.00000
    274      -2.0993      2.00000
    275      -2.0665      2.00000
    276      -1.9460      2.00000
    277      -1.6333      2.00000
    278      -1.3072      2.00000
    279      -1.1951      2.00000
    280      -1.0787      2.00000
    281      -1.0656      2.00000
    282      -1.0151      2.00000
    283      -0.9713      2.00000
    284      -0.9439      2.00000
    285      -0.9165      2.00000
    286      -0.8671      2.00000
    287      -0.8255      2.00000
    288      -0.8102      2.00000
    289      -0.8079      2.00000
    290      -0.7739      2.00000
    291      -0.7684      2.00000
    292      -0.7422      2.00000
    293      -0.7170      2.00000
    294      -0.7110      2.00000
    295      -0.6760      2.00000
    296      -0.6633      2.00000
    297      -0.6576      2.00000
    298      -0.6308      2.00000
    299      -0.6149      2.00000
    300      -0.6029      2.00000
    301      -0.5887      2.00000
    302      -0.5742      2.00000
    303      -0.5541      2.00000
    304      -0.5281      2.00000
    305      -0.5121      2.00000
    306      -0.4885      2.00000
    307      -0.4833      2.00000
    308      -0.4542      2.00000
    309      -0.4459      2.00000
    310      -0.4228      2.00000
    311      -0.3958      2.00000
    312      -0.3949      2.00000
    313      -0.3690      2.00000
    314      -0.3660      2.00000
    315      -0.3549      2.00000
    316      -0.3294      2.00000
    317      -0.3211      2.00000
    318      -0.3148      2.00000
    319      -0.3053      2.00000
    320      -0.2953      2.00000
    321      -0.2626      2.00000
    322      -0.2442      2.00000
    323      -0.2365      2.00000
    324      -0.2272      2.00000
    325      -0.2177      2.00000
    326      -0.2050      2.00000
    327      -0.1792      2.00000
    328      -0.1588      2.00000
    329      -0.1513      2.00000
    330      -0.1332      2.00000
    331      -0.1268      2.00000
    332      -0.1061      2.00000
    333      -0.0748      2.00000
    334      -0.0607      2.00000
    335      -0.0516      2.00000
    336      -0.0172      2.00000
    337       0.0039      2.00000
    338       0.0123      2.00000
    339       0.0330      2.00000
    340       0.0423      2.00000
    341       0.0528      2.00000
    342       0.0802      2.00000
    343       0.0931      2.00000
    344       0.1122      2.00000
    345       0.1520      2.00000
    346       0.1562      2.00000
    347       0.1960      2.00000
    348       0.2049      2.00000
    349       0.2176      2.00000
    350       0.2306      2.00000
    351       0.2474      2.00000
    352       0.2762      2.00000
    353       0.2912      2.00000
    354       0.3219      2.00000
    355       0.3273      2.00000
    356       0.3699      2.00000
    357       0.4046      2.00000
    358       0.4138      2.00000
    359       0.4464      2.00000
    360       0.4605      2.00000
    361       0.4761      2.00000
    362       0.5139      2.00000
    363       0.5350      2.00000
    364       0.5716      2.00000
    365       0.6212      2.00000
    366       0.6715      2.00000
    367       0.6901      2.00000
    368       0.7059      2.00000
    369       0.7131      2.00000
    370       0.7400      2.00000
    371       0.8226      2.00000
    372       0.9003      2.00000
    373       0.9160      2.00000
    374       0.9527      2.00000
    375       0.9815      2.00000
    376       0.9848      2.00000
    377       1.0448      2.00000
    378       1.0643      2.00000
    379       1.0669      2.00000
    380       1.0880      2.00000
    381       1.1117      2.00000
    382       1.1211      2.00000
    383       1.1337      2.00000
    384       1.1689      2.00000
    385       1.1951      2.00000
    386       1.2118      2.00000
    387       1.2173      2.00000
    388       1.2355      2.00000
    389       1.2475      2.00000
    390       1.2625      2.00000
    391       1.2706      2.00000
    392       1.2817      2.00000
    393       1.2948      2.00000
    394       1.3163      2.00000
    395       1.3193      2.00000
    396       1.3266      2.00000
    397       1.3476      2.00000
    398       1.3680      2.00000
    399       1.3924      2.00000
    400       1.4020      2.00000
    401       1.4074      2.00000
    402       1.4226      2.00000
    403       1.4403      2.00000
    404       1.4514      2.00000
    405       1.4592      2.00000
    406       1.4596      2.00000
    407       1.4836      2.00000
    408       1.4986      2.00000
    409       1.5061      2.00000
    410       1.5150      2.00000
    411       1.5548      2.00000
    412       1.5593      2.00000
    413       1.5812      2.00000
    414       1.5844      2.00000
    415       1.5997      2.00000
    416       1.6140      2.00000
    417       1.6237      2.00000
    418       1.6438      2.00000
    419       1.6767      2.00000
    420       1.7064      2.00000
    421       1.7221      2.00000
    422       1.7413      2.00000
    423       1.7464      2.00000
    424       1.7594      2.00000
    425       1.7665      2.00000
    426       1.7977      2.00000
    427       1.8285      2.00000
    428       1.8819      2.00000
    429       1.9217      2.00000
    430       1.9322      2.00000
    431       1.9941      2.00000
    432       2.0285      2.00000
    433       7.6171      0.00000
    434       7.9589      0.00000
    435       8.0489      0.00000
    436       8.1097      0.00000
    437       8.1935      0.00000
    438       8.2190      0.00000
    439       8.2925      0.00000
    440       8.3905      0.00000
    441       8.4112      0.00000
    442       8.4527      0.00000
    443       8.4779      0.00000
    444       8.5156      0.00000
    445       8.5427      0.00000
    446       8.5972      0.00000
    447       8.6066      0.00000
    448       8.6464      0.00000
    449       8.6519      0.00000
    450       8.6723      0.00000
    451       8.7019      0.00000
    452       8.7521      0.00000
    453       8.7707      0.00000
    454       8.8010      0.00000
    455       8.8054      0.00000
    456       8.8218      0.00000
    457       8.8487      0.00000
    458       8.8640      0.00000
    459       8.8858      0.00000
    460       8.9170      0.00000
    461       8.9212      0.00000
    462       8.9683      0.00000
    463       8.9870      0.00000
    464       9.0011      0.00000
    465       9.0172      0.00000
    466       9.0539      0.00000
    467       9.0774      0.00000
    468       9.0878      0.00000
    469       9.1096      0.00000
    470       9.1214      0.00000
    471       9.1488      0.00000
    472       9.1523      0.00000
    473       9.1599      0.00000
    474       9.1713      0.00000
    475       9.2019      0.00000
    476       9.2122      0.00000
    477       9.2424      0.00000
    478       9.2525      0.00000
    479       9.2627      0.00000
    480       9.2783      0.00000
    481       9.2878      0.00000
    482       9.2906      0.00000
    483       9.3065      0.00000
    484       9.3272      0.00000
    485       9.3439      0.00000
    486       9.3587      0.00000
    487       9.3624      0.00000
    488       9.3807      0.00000
    489       9.3900      0.00000
    490       9.4078      0.00000
    491       9.4298      0.00000
    492       9.4373      0.00000
    493       9.4459      0.00000
    494       9.4646      0.00000
    495       9.4973      0.00000
    496       9.5019      0.00000
    497       9.5201      0.00000
    498       9.5376      0.00000
    499       9.5440      0.00000
    500       9.5667      0.00000
    501       9.5765      0.00000
    502       9.5842      0.00000
    503       9.5941      0.00000
    504       9.5972      0.00000
    505       9.6155      0.00000
    506       9.6313      0.00000
    507       9.6473      0.00000
    508       9.6595      0.00000
    509       9.6697      0.00000
    510       9.6768      0.00000
    511       9.6921      0.00000
    512       9.7029      0.00000
    513       9.7118      0.00000
    514       9.7376      0.00000
    515       9.7488      0.00000
    516       9.7604      0.00000
    517       9.7920      0.00000
    518       9.8099      0.00000
    519       9.8184      0.00000
    520       9.8321      0.00000
    521       9.8499      0.00000
    522       9.8676      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3670      2.00000
      2     -36.2168      2.00000
      3     -36.1936      2.00000
      4     -36.1670      2.00000
      5     -36.1491      2.00000
      6     -36.0878      2.00000
      7     -36.0672      2.00000
      8     -36.0208      2.00000
      9     -35.9745      2.00000
     10     -35.9591      2.00000
     11     -35.9219      2.00000
     12     -35.8771      2.00000
     13     -35.8526      2.00000
     14     -35.8441      2.00000
     15     -35.8220      2.00000
     16     -35.8155      2.00000
     17     -35.7599      2.00000
     18     -35.7367      2.00000
     19     -35.6845      2.00000
     20     -35.6619      2.00000
     21     -35.6502      2.00000
     22     -35.5895      2.00000
     23     -35.5783      2.00000
     24     -35.5765      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4727      2.00000
     29     -35.4460      2.00000
     30     -35.4427      2.00000
     31     -18.6516      2.00000
     32     -18.5352      2.00000
     33     -18.5276      2.00000
     34     -18.4257      2.00000
     35     -18.3796      2.00000
     36     -18.3195      2.00000
     37     -18.2579      2.00000
     38     -18.2509      2.00000
     39     -18.1978      2.00000
     40     -18.1686      2.00000
     41     -18.0956      2.00000
     42     -18.0837      2.00000
     43     -18.0602      2.00000
     44     -18.0559      2.00000
     45     -18.0290      2.00000
     46     -18.0030      2.00000
     47     -17.9761      2.00000
     48     -17.9276      2.00000
     49     -17.8651      2.00000
     50     -17.6041      2.00000
     51     -17.5734      2.00000
     52     -17.5174      2.00000
     53     -17.4976      2.00000
     54     -17.4437      2.00000
     55     -17.4229      2.00000
     56     -17.4134      2.00000
     57     -17.4071      2.00000
     58     -17.3621      2.00000
     59     -17.3562      2.00000
     60     -17.3275      2.00000
     61     -17.3177      2.00000
     62     -17.2950      2.00000
     63     -17.2649      2.00000
     64     -17.2540      2.00000
     65     -17.2376      2.00000
     66     -17.2217      2.00000
     67     -17.2148      2.00000
     68     -17.2066      2.00000
     69     -17.1988      2.00000
     70     -17.1640      2.00000
     71     -17.1530      2.00000
     72     -17.1430      2.00000
     73     -17.1355      2.00000
     74     -17.1225      2.00000
     75     -17.1202      2.00000
     76     -17.1109      2.00000
     77     -17.0959      2.00000
     78     -17.0907      2.00000
     79     -17.0768      2.00000
     80     -17.0673      2.00000
     81     -17.0449      2.00000
     82     -17.0390      2.00000
     83     -17.0314      2.00000
     84     -17.0194      2.00000
     85     -17.0054      2.00000
     86     -17.0003      2.00000
     87     -16.9920      2.00000
     88     -16.9805      2.00000
     89     -16.9682      2.00000
     90     -16.9640      2.00000
     91     -16.9483      2.00000
     92     -16.9464      2.00000
     93     -16.9340      2.00000
     94     -16.9255      2.00000
     95     -16.9140      2.00000
     96     -16.8955      2.00000
     97     -16.8915      2.00000
     98     -16.8855      2.00000
     99     -16.8733      2.00000
    100     -16.8535      2.00000
    101     -16.8449      2.00000
    102     -16.8420      2.00000
    103     -16.8369      2.00000
    104     -16.8274      2.00000
    105     -16.8170      2.00000
    106     -16.8109      2.00000
    107     -16.7971      2.00000
    108     -16.7731      2.00000
    109     -16.7669      2.00000
    110     -16.7536      2.00000
    111     -16.7487      2.00000
    112     -16.7431      2.00000
    113     -16.7329      2.00000
    114     -16.7212      2.00000
    115     -16.7152      2.00000
    116     -16.7099      2.00000
    117     -16.7041      2.00000
    118     -16.6945      2.00000
    119     -16.6769      2.00000
    120     -16.6529      2.00000
    121     -16.6398      2.00000
    122     -16.6278      2.00000
    123     -16.6159      2.00000
    124     -16.6054      2.00000
    125     -16.5960      2.00000
    126     -16.5919      2.00000
    127     -16.5852      2.00000
    128     -16.5680      2.00000
    129     -16.5556      2.00000
    130     -16.5530      2.00000
    131     -16.5367      2.00000
    132     -16.5140      2.00000
    133     -16.4934      2.00000
    134     -16.4708      2.00000
    135     -16.4433      2.00000
    136     -16.4104      2.00000
    137     -16.3997      2.00000
    138     -16.3850      2.00000
    139     -16.3555      2.00000
    140     -15.7268      2.00000
    141     -15.6774      2.00000
    142     -15.6634      2.00000
    143     -15.6081      2.00000
    144     -15.5534      2.00000
    145     -15.5070      2.00000
    146     -15.4918      2.00000
    147     -15.4863      2.00000
    148     -15.4499      2.00000
    149     -15.4333      2.00000
    150     -15.4251      2.00000
    151     -15.3868      2.00000
    152     -15.3637      2.00000
    153     -15.3584      2.00000
    154     -15.3445      2.00000
    155     -15.3355      2.00000
    156     -15.3148      2.00000
    157     -15.2841      2.00000
    158     -15.2774      2.00000
    159     -15.2622      2.00000
    160     -15.2294      2.00000
    161     -15.2155      2.00000
    162     -15.2126      2.00000
    163     -15.1939      2.00000
    164     -15.1879      2.00000
    165     -15.1841      2.00000
    166     -15.1615      2.00000
    167     -15.1536      2.00000
    168     -15.1440      2.00000
    169     -15.1232      2.00000
    170     -15.1166      2.00000
    171     -15.1075      2.00000
    172     -15.0852      2.00000
    173     -15.0671      2.00000
    174     -15.0632      2.00000
    175     -15.0575      2.00000
    176     -15.0560      2.00000
    177     -15.0166      2.00000
    178     -15.0153      2.00000
    179     -15.0073      2.00000
    180     -14.9772      2.00000
    181     -14.9671      2.00000
    182     -14.9543      2.00000
    183     -14.9439      2.00000
    184     -14.9220      2.00000
    185     -14.9036      2.00000
    186     -14.9024      2.00000
    187     -14.8798      2.00000
    188     -14.8611      2.00000
    189     -14.8475      2.00000
    190     -14.8404      2.00000
    191     -14.8030      2.00000
    192     -14.7819      2.00000
    193     -14.7729      2.00000
    194     -14.7455      2.00000
    195     -14.6428      2.00000
    196     -14.6323      2.00000
    197     -14.5260      2.00000
    198     -14.4745      2.00000
    199      -6.1869      2.00000
    200      -5.3646      2.00000
    201      -5.2756      2.00000
    202      -5.2083      2.00000
    203      -5.1315      2.00000
    204      -5.0460      2.00000
    205      -5.0199      2.00000
    206      -4.9989      2.00000
    207      -4.9459      2.00000
    208      -4.9203      2.00000
    209      -4.9105      2.00000
    210      -4.8186      2.00000
    211      -4.8028      2.00000
    212      -4.7807      2.00000
    213      -4.7089      2.00000
    214      -4.6876      2.00000
    215      -4.6688      2.00000
    216      -4.6178      2.00000
    217      -4.5488      2.00000
    218      -3.5573      2.00000
    219      -3.4044      2.00000
    220      -3.2926      2.00000
    221      -3.2538      2.00000
    222      -3.1910      2.00000
    223      -3.1510      2.00000
    224      -3.1333      2.00000
    225      -3.1097      2.00000
    226      -3.0714      2.00000
    227      -3.0372      2.00000
    228      -3.0100      2.00000
    229      -2.9779      2.00000
    230      -2.9685      2.00000
    231      -2.9658      2.00000
    232      -2.9541      2.00000
    233      -2.9168      2.00000
    234      -2.8854      2.00000
    235      -2.8779      2.00000
    236      -2.8328      2.00000
    237      -2.8079      2.00000
    238      -2.7946      2.00000
    239      -2.7686      2.00000
    240      -2.7578      2.00000
    241      -2.7404      2.00000
    242      -2.7224      2.00000
    243      -2.7149      2.00000
    244      -2.7059      2.00000
    245      -2.6885      2.00000
    246      -2.6825      2.00000
    247      -2.6610      2.00000
    248      -2.6399      2.00000
    249      -2.6292      2.00000
    250      -2.5990      2.00000
    251      -2.5832      2.00000
    252      -2.5515      2.00000
    253      -2.5382      2.00000
    254      -2.5307      2.00000
    255      -2.5075      2.00000
    256      -2.4967      2.00000
    257      -2.4858      2.00000
    258      -2.4524      2.00000
    259      -2.4198      2.00000
    260      -2.4030      2.00000
    261      -2.3881      2.00000
    262      -2.3696      2.00000
    263      -2.3640      2.00000
    264      -2.3333      2.00000
    265      -2.2950      2.00000
    266      -2.2829      2.00000
    267      -2.2741      2.00000
    268      -2.2357      2.00000
    269      -2.2259      2.00000
    270      -2.2165      2.00000
    271      -2.1741      2.00000
    272      -2.1463      2.00000
    273      -2.1233      2.00000
    274      -2.1016      2.00000
    275      -2.0667      2.00000
    276      -1.9463      2.00000
    277      -1.6333      2.00000
    278      -1.2362      2.00000
    279      -1.1882      2.00000
    280      -1.1070      2.00000
    281      -1.0817      2.00000
    282      -1.0215      2.00000
    283      -0.9638      2.00000
    284      -0.9456      2.00000
    285      -0.9230      2.00000
    286      -0.8656      2.00000
    287      -0.8476      2.00000
    288      -0.8164      2.00000
    289      -0.8094      2.00000
    290      -0.7871      2.00000
    291      -0.7661      2.00000
    292      -0.7354      2.00000
    293      -0.7211      2.00000
    294      -0.7086      2.00000
    295      -0.6931      2.00000
    296      -0.6815      2.00000
    297      -0.6437      2.00000
    298      -0.6199      2.00000
    299      -0.6184      2.00000
    300      -0.6043      2.00000
    301      -0.5765      2.00000
    302      -0.5650      2.00000
    303      -0.5553      2.00000
    304      -0.5289      2.00000
    305      -0.5251      2.00000
    306      -0.4884      2.00000
    307      -0.4693      2.00000
    308      -0.4652      2.00000
    309      -0.4575      2.00000
    310      -0.4308      2.00000
    311      -0.4112      2.00000
    312      -0.4026      2.00000
    313      -0.3673      2.00000
    314      -0.3631      2.00000
    315      -0.3508      2.00000
    316      -0.3332      2.00000
    317      -0.3230      2.00000
    318      -0.3149      2.00000
    319      -0.2975      2.00000
    320      -0.2785      2.00000
    321      -0.2751      2.00000
    322      -0.2442      2.00000
    323      -0.2417      2.00000
    324      -0.2384      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1551      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1315      2.00000
    332      -0.1152      2.00000
    333      -0.0723      2.00000
    334      -0.0591      2.00000
    335      -0.0352      2.00000
    336      -0.0210      2.00000
    337      -0.0041      2.00000
    338       0.0004      2.00000
    339       0.0270      2.00000
    340       0.0415      2.00000
    341       0.0626      2.00000
    342       0.0760      2.00000
    343       0.0887      2.00000
    344       0.1273      2.00000
    345       0.1580      2.00000
    346       0.1742      2.00000
    347       0.1778      2.00000
    348       0.2060      2.00000
    349       0.2235      2.00000
    350       0.2382      2.00000
    351       0.2544      2.00000
    352       0.2729      2.00000
    353       0.3017      2.00000
    354       0.3198      2.00000
    355       0.3305      2.00000
    356       0.3658      2.00000
    357       0.3918      2.00000
    358       0.4158      2.00000
    359       0.4391      2.00000
    360       0.4618      2.00000
    361       0.4830      2.00000
    362       0.5081      2.00000
    363       0.5321      2.00000
    364       0.5676      2.00000
    365       0.6235      2.00000
    366       0.6746      2.00000
    367       0.6853      2.00000
    368       0.7054      2.00000
    369       0.7087      2.00000
    370       0.7695      2.00000
    371       0.8242      2.00000
    372       0.8779      2.00000
    373       0.9255      2.00000
    374       0.9626      2.00000
    375       0.9926      2.00000
    376       1.0120      2.00000
    377       1.0445      2.00000
    378       1.0593      2.00000
    379       1.0797      2.00000
    380       1.0861      2.00000
    381       1.1162      2.00000
    382       1.1200      2.00000
    383       1.1369      2.00000
    384       1.1630      2.00000
    385       1.1870      2.00000
    386       1.1960      2.00000
    387       1.2154      2.00000
    388       1.2347      2.00000
    389       1.2570      2.00000
    390       1.2615      2.00000
    391       1.2735      2.00000
    392       1.2843      2.00000
    393       1.2910      2.00000
    394       1.3144      2.00000
    395       1.3271      2.00000
    396       1.3373      2.00000
    397       1.3572      2.00000
    398       1.3718      2.00000
    399       1.3969      2.00000
    400       1.3998      2.00000
    401       1.4080      2.00000
    402       1.4196      2.00000
    403       1.4319      2.00000
    404       1.4421      2.00000
    405       1.4623      2.00000
    406       1.4727      2.00000
    407       1.4770      2.00000
    408       1.4857      2.00000
    409       1.4952      2.00000
    410       1.5033      2.00000
    411       1.5436      2.00000
    412       1.5544      2.00000
    413       1.5721      2.00000
    414       1.5837      2.00000
    415       1.5985      2.00000
    416       1.6162      2.00000
    417       1.6271      2.00000
    418       1.6690      2.00000
    419       1.6774      2.00000
    420       1.7120      2.00000
    421       1.7278      2.00000
    422       1.7317      2.00000
    423       1.7435      2.00000
    424       1.7567      2.00000
    425       1.7724      2.00000
    426       1.7989      2.00000
    427       1.8284      2.00000
    428       1.8834      2.00000
    429       1.9163      2.00000
    430       1.9347      2.00000
    431       1.9963      2.00000
    432       2.0289      2.00000
    433       7.6414      0.00000
    434       7.9541      0.00000
    435       8.0707      0.00000
    436       8.1188      0.00000
    437       8.1630      0.00000
    438       8.1960      0.00000
    439       8.3057      0.00000
    440       8.3938      0.00000
    441       8.4005      0.00000
    442       8.4380      0.00000
    443       8.4685      0.00000
    444       8.4909      0.00000
    445       8.5246      0.00000
    446       8.5716      0.00000
    447       8.6096      0.00000
    448       8.6160      0.00000
    449       8.6473      0.00000
    450       8.7064      0.00000
    451       8.7372      0.00000
    452       8.7735      0.00000
    453       8.7864      0.00000
    454       8.8003      0.00000
    455       8.8143      0.00000
    456       8.8317      0.00000
    457       8.8550      0.00000
    458       8.9019      0.00000
    459       8.9147      0.00000
    460       8.9177      0.00000
    461       8.9471      0.00000
    462       8.9542      0.00000
    463       8.9778      0.00000
    464       8.9897      0.00000
    465       9.0286      0.00000
    466       9.0447      0.00000
    467       9.0701      0.00000
    468       9.0780      0.00000
    469       9.1029      0.00000
    470       9.1159      0.00000
    471       9.1249      0.00000
    472       9.1398      0.00000
    473       9.1600      0.00000
    474       9.1806      0.00000
    475       9.1942      0.00000
    476       9.2046      0.00000
    477       9.2389      0.00000
    478       9.2431      0.00000
    479       9.2552      0.00000
    480       9.2823      0.00000
    481       9.2861      0.00000
    482       9.2973      0.00000
    483       9.3151      0.00000
    484       9.3311      0.00000
    485       9.3390      0.00000
    486       9.3458      0.00000
    487       9.3596      0.00000
    488       9.3761      0.00000
    489       9.3837      0.00000
    490       9.4053      0.00000
    491       9.4270      0.00000
    492       9.4502      0.00000
    493       9.4591      0.00000
    494       9.4674      0.00000
    495       9.4834      0.00000
    496       9.5014      0.00000
    497       9.5151      0.00000
    498       9.5263      0.00000
    499       9.5431      0.00000
    500       9.5505      0.00000
    501       9.5713      0.00000
    502       9.5810      0.00000
    503       9.5865      0.00000
    504       9.5959      0.00000
    505       9.6132      0.00000
    506       9.6231      0.00000
    507       9.6415      0.00000
    508       9.6523      0.00000
    509       9.6533      0.00000
    510       9.6743      0.00000
    511       9.6841      0.00000
    512       9.6946      0.00000
    513       9.7137      0.00000
    514       9.7329      0.00000
    515       9.7562      0.00000
    516       9.7741      0.00000
    517       9.7901      0.00000
    518       9.7932      0.00000
    519       9.8019      0.00000
    520       9.8363      0.00000
    521       9.8524      0.00000
    522       9.8556      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3670      2.00000
      2     -36.2168      2.00000
      3     -36.1936      2.00000
      4     -36.1670      2.00000
      5     -36.1491      2.00000
      6     -36.0878      2.00000
      7     -36.0672      2.00000
      8     -36.0208      2.00000
      9     -35.9745      2.00000
     10     -35.9591      2.00000
     11     -35.9219      2.00000
     12     -35.8771      2.00000
     13     -35.8526      2.00000
     14     -35.8441      2.00000
     15     -35.8220      2.00000
     16     -35.8155      2.00000
     17     -35.7599      2.00000
     18     -35.7367      2.00000
     19     -35.6845      2.00000
     20     -35.6619      2.00000
     21     -35.6502      2.00000
     22     -35.5895      2.00000
     23     -35.5783      2.00000
     24     -35.5765      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4727      2.00000
     29     -35.4460      2.00000
     30     -35.4427      2.00000
     31     -18.6411      2.00000
     32     -18.5428      2.00000
     33     -18.5192      2.00000
     34     -18.4412      2.00000
     35     -18.3488      2.00000
     36     -18.3208      2.00000
     37     -18.2700      2.00000
     38     -18.2400      2.00000
     39     -18.2017      2.00000
     40     -18.1706      2.00000
     41     -18.1103      2.00000
     42     -18.0846      2.00000
     43     -18.0825      2.00000
     44     -18.0610      2.00000
     45     -18.0297      2.00000
     46     -18.0007      2.00000
     47     -17.9809      2.00000
     48     -17.9271      2.00000
     49     -17.8630      2.00000
     50     -17.6217      2.00000
     51     -17.5417      2.00000
     52     -17.5050      2.00000
     53     -17.4926      2.00000
     54     -17.4810      2.00000
     55     -17.4509      2.00000
     56     -17.3915      2.00000
     57     -17.3718      2.00000
     58     -17.3452      2.00000
     59     -17.3335      2.00000
     60     -17.3225      2.00000
     61     -17.3038      2.00000
     62     -17.2923      2.00000
     63     -17.2796      2.00000
     64     -17.2687      2.00000
     65     -17.2444      2.00000
     66     -17.2360      2.00000
     67     -17.2135      2.00000
     68     -17.2083      2.00000
     69     -17.1946      2.00000
     70     -17.1718      2.00000
     71     -17.1653      2.00000
     72     -17.1440      2.00000
     73     -17.1345      2.00000
     74     -17.1262      2.00000
     75     -17.1128      2.00000
     76     -17.1124      2.00000
     77     -17.0977      2.00000
     78     -17.0778      2.00000
     79     -17.0733      2.00000
     80     -17.0604      2.00000
     81     -17.0527      2.00000
     82     -17.0398      2.00000
     83     -17.0367      2.00000
     84     -17.0181      2.00000
     85     -17.0104      2.00000
     86     -16.9927      2.00000
     87     -16.9853      2.00000
     88     -16.9770      2.00000
     89     -16.9686      2.00000
     90     -16.9622      2.00000
     91     -16.9585      2.00000
     92     -16.9453      2.00000
     93     -16.9402      2.00000
     94     -16.9235      2.00000
     95     -16.9095      2.00000
     96     -16.9004      2.00000
     97     -16.8882      2.00000
     98     -16.8840      2.00000
     99     -16.8721      2.00000
    100     -16.8625      2.00000
    101     -16.8508      2.00000
    102     -16.8439      2.00000
    103     -16.8322      2.00000
    104     -16.8265      2.00000
    105     -16.8204      2.00000
    106     -16.8146      2.00000
    107     -16.7874      2.00000
    108     -16.7745      2.00000
    109     -16.7653      2.00000
    110     -16.7569      2.00000
    111     -16.7456      2.00000
    112     -16.7436      2.00000
    113     -16.7299      2.00000
    114     -16.7220      2.00000
    115     -16.7168      2.00000
    116     -16.7141      2.00000
    117     -16.7087      2.00000
    118     -16.6892      2.00000
    119     -16.6705      2.00000
    120     -16.6418      2.00000
    121     -16.6401      2.00000
    122     -16.6311      2.00000
    123     -16.6173      2.00000
    124     -16.6081      2.00000
    125     -16.5992      2.00000
    126     -16.5878      2.00000
    127     -16.5862      2.00000
    128     -16.5753      2.00000
    129     -16.5533      2.00000
    130     -16.5492      2.00000
    131     -16.5402      2.00000
    132     -16.5173      2.00000
    133     -16.4875      2.00000
    134     -16.4690      2.00000
    135     -16.4486      2.00000
    136     -16.4127      2.00000
    137     -16.3993      2.00000
    138     -16.3809      2.00000
    139     -16.3573      2.00000
    140     -15.7553      2.00000
    141     -15.6759      2.00000
    142     -15.6390      2.00000
    143     -15.5996      2.00000
    144     -15.5560      2.00000
    145     -15.5079      2.00000
    146     -15.4931      2.00000
    147     -15.4833      2.00000
    148     -15.4574      2.00000
    149     -15.4372      2.00000
    150     -15.4046      2.00000
    151     -15.3798      2.00000
    152     -15.3612      2.00000
    153     -15.3484      2.00000
    154     -15.3432      2.00000
    155     -15.3371      2.00000
    156     -15.3155      2.00000
    157     -15.2888      2.00000
    158     -15.2708      2.00000
    159     -15.2598      2.00000
    160     -15.2433      2.00000
    161     -15.2272      2.00000
    162     -15.2136      2.00000
    163     -15.1934      2.00000
    164     -15.1911      2.00000
    165     -15.1862      2.00000
    166     -15.1590      2.00000
    167     -15.1486      2.00000
    168     -15.1450      2.00000
    169     -15.1343      2.00000
    170     -15.1235      2.00000
    171     -15.0968      2.00000
    172     -15.0855      2.00000
    173     -15.0731      2.00000
    174     -15.0616      2.00000
    175     -15.0558      2.00000
    176     -15.0539      2.00000
    177     -15.0211      2.00000
    178     -15.0165      2.00000
    179     -15.0111      2.00000
    180     -14.9771      2.00000
    181     -14.9719      2.00000
    182     -14.9523      2.00000
    183     -14.9379      2.00000
    184     -14.9275      2.00000
    185     -14.9003      2.00000
    186     -14.8968      2.00000
    187     -14.8846      2.00000
    188     -14.8644      2.00000
    189     -14.8425      2.00000
    190     -14.8395      2.00000
    191     -14.8056      2.00000
    192     -14.7804      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6420      2.00000
    196     -14.6318      2.00000
    197     -14.5257      2.00000
    198     -14.4746      2.00000
    199      -6.1800      2.00000
    200      -5.3939      2.00000
    201      -5.2692      2.00000
    202      -5.1753      2.00000
    203      -5.1444      2.00000
    204      -5.0433      2.00000
    205      -5.0163      2.00000
    206      -5.0055      2.00000
    207      -4.9495      2.00000
    208      -4.9211      2.00000
    209      -4.9070      2.00000
    210      -4.8218      2.00000
    211      -4.7952      2.00000
    212      -4.7913      2.00000
    213      -4.7080      2.00000
    214      -4.6908      2.00000
    215      -4.6644      2.00000
    216      -4.6152      2.00000
    217      -4.5483      2.00000
    218      -3.5228      2.00000
    219      -3.3810      2.00000
    220      -3.3027      2.00000
    221      -3.2563      2.00000
    222      -3.1816      2.00000
    223      -3.1508      2.00000
    224      -3.1118      2.00000
    225      -3.0911      2.00000
    226      -3.0671      2.00000
    227      -3.0359      2.00000
    228      -3.0129      2.00000
    229      -2.9980      2.00000
    230      -2.9835      2.00000
    231      -2.9781      2.00000
    232      -2.9503      2.00000
    233      -2.9265      2.00000
    234      -2.8769      2.00000
    235      -2.8609      2.00000
    236      -2.8172      2.00000
    237      -2.8076      2.00000
    238      -2.7733      2.00000
    239      -2.7598      2.00000
    240      -2.7545      2.00000
    241      -2.7412      2.00000
    242      -2.7290      2.00000
    243      -2.7229      2.00000
    244      -2.6940      2.00000
    245      -2.6850      2.00000
    246      -2.6789      2.00000
    247      -2.6512      2.00000
    248      -2.6401      2.00000
    249      -2.6230      2.00000
    250      -2.5932      2.00000
    251      -2.5888      2.00000
    252      -2.5812      2.00000
    253      -2.5509      2.00000
    254      -2.5315      2.00000
    255      -2.5266      2.00000
    256      -2.5130      2.00000
    257      -2.4881      2.00000
    258      -2.4495      2.00000
    259      -2.4291      2.00000
    260      -2.4231      2.00000
    261      -2.4052      2.00000
    262      -2.3855      2.00000
    263      -2.3654      2.00000
    264      -2.3359      2.00000
    265      -2.3240      2.00000
    266      -2.2854      2.00000
    267      -2.2737      2.00000
    268      -2.2454      2.00000
    269      -2.2210      2.00000
    270      -2.2167      2.00000
    271      -2.1787      2.00000
    272      -2.1463      2.00000
    273      -2.1267      2.00000
    274      -2.0969      2.00000
    275      -2.0624      2.00000
    276      -1.9479      2.00000
    277      -1.6330      2.00000
    278      -1.3538      2.00000
    279      -1.2037      2.00000
    280      -1.0924      2.00000
    281      -1.0442      2.00000
    282      -1.0130      2.00000
    283      -0.9826      2.00000
    284      -0.9360      2.00000
    285      -0.9137      2.00000
    286      -0.8553      2.00000
    287      -0.8271      2.00000
    288      -0.8196      2.00000
    289      -0.7928      2.00000
    290      -0.7738      2.00000
    291      -0.7540      2.00000
    292      -0.7386      2.00000
    293      -0.7253      2.00000
    294      -0.7023      2.00000
    295      -0.6836      2.00000
    296      -0.6695      2.00000
    297      -0.6460      2.00000
    298      -0.6411      2.00000
    299      -0.6206      2.00000
    300      -0.6029      2.00000
    301      -0.5989      2.00000
    302      -0.5816      2.00000
    303      -0.5536      2.00000
    304      -0.5355      2.00000
    305      -0.5068      2.00000
    306      -0.4943      2.00000
    307      -0.4706      2.00000
    308      -0.4580      2.00000
    309      -0.4448      2.00000
    310      -0.4395      2.00000
    311      -0.4042      2.00000
    312      -0.3903      2.00000
    313      -0.3644      2.00000
    314      -0.3509      2.00000
    315      -0.3467      2.00000
    316      -0.3294      2.00000
    317      -0.3186      2.00000
    318      -0.3132      2.00000
    319      -0.2997      2.00000
    320      -0.2850      2.00000
    321      -0.2635      2.00000
    322      -0.2472      2.00000
    323      -0.2343      2.00000
    324      -0.2221      2.00000
    325      -0.2182      2.00000
    326      -0.1944      2.00000
    327      -0.1782      2.00000
    328      -0.1610      2.00000
    329      -0.1390      2.00000
    330      -0.1339      2.00000
    331      -0.1204      2.00000
    332      -0.1023      2.00000
    333      -0.0877      2.00000
    334      -0.0681      2.00000
    335      -0.0397      2.00000
    336      -0.0211      2.00000
    337      -0.0120      2.00000
    338       0.0028      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0617      2.00000
    342       0.0917      2.00000
    343       0.0990      2.00000
    344       0.1227      2.00000
    345       0.1468      2.00000
    346       0.1811      2.00000
    347       0.1908      2.00000
    348       0.2010      2.00000
    349       0.2164      2.00000
    350       0.2384      2.00000
    351       0.2459      2.00000
    352       0.2742      2.00000
    353       0.2978      2.00000
    354       0.3240      2.00000
    355       0.3303      2.00000
    356       0.3708      2.00000
    357       0.3901      2.00000
    358       0.4184      2.00000
    359       0.4356      2.00000
    360       0.4653      2.00000
    361       0.4833      2.00000
    362       0.5102      2.00000
    363       0.5314      2.00000
    364       0.5653      2.00000
    365       0.6224      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7038      2.00000
    369       0.7169      2.00000
    370       0.7936      2.00000
    371       0.8496      2.00000
    372       0.8878      2.00000
    373       0.9199      2.00000
    374       0.9351      2.00000
    375       0.9703      2.00000
    376       1.0031      2.00000
    377       1.0523      2.00000
    378       1.0739      2.00000
    379       1.0885      2.00000
    380       1.0951      2.00000
    381       1.0966      2.00000
    382       1.1132      2.00000
    383       1.1206      2.00000
    384       1.1460      2.00000
    385       1.1891      2.00000
    386       1.1943      2.00000
    387       1.2177      2.00000
    388       1.2285      2.00000
    389       1.2387      2.00000
    390       1.2674      2.00000
    391       1.2739      2.00000
    392       1.2873      2.00000
    393       1.3062      2.00000
    394       1.3223      2.00000
    395       1.3262      2.00000
    396       1.3286      2.00000
    397       1.3451      2.00000
    398       1.3615      2.00000
    399       1.3861      2.00000
    400       1.3963      2.00000
    401       1.4061      2.00000
    402       1.4098      2.00000
    403       1.4352      2.00000
    404       1.4423      2.00000
    405       1.4672      2.00000
    406       1.4742      2.00000
    407       1.4822      2.00000
    408       1.4857      2.00000
    409       1.5071      2.00000
    410       1.5149      2.00000
    411       1.5559      2.00000
    412       1.5639      2.00000
    413       1.5745      2.00000
    414       1.5857      2.00000
    415       1.5954      2.00000
    416       1.6183      2.00000
    417       1.6281      2.00000
    418       1.6459      2.00000
    419       1.6786      2.00000
    420       1.7074      2.00000
    421       1.7167      2.00000
    422       1.7299      2.00000
    423       1.7478      2.00000
    424       1.7623      2.00000
    425       1.7721      2.00000
    426       1.7973      2.00000
    427       1.8236      2.00000
    428       1.8882      2.00000
    429       1.9194      2.00000
    430       1.9349      2.00000
    431       1.9965      2.00000
    432       2.0258      2.00000
    433       7.5815      0.00000
    434       7.9548      0.00000
    435       8.0350      0.00000
    436       8.1150      0.00000
    437       8.1498      0.00000
    438       8.1748      0.00000
    439       8.3367      0.00000
    440       8.3600      0.00000
    441       8.4090      0.00000
    442       8.4265      0.00000
    443       8.4919      0.00000
    444       8.5115      0.00000
    445       8.5321      0.00000
    446       8.5780      0.00000
    447       8.6363      0.00000
    448       8.6474      0.00000
    449       8.6659      0.00000
    450       8.6713      0.00000
    451       8.7371      0.00000
    452       8.7513      0.00000
    453       8.7642      0.00000
    454       8.8000      0.00000
    455       8.8235      0.00000
    456       8.8277      0.00000
    457       8.8494      0.00000
    458       8.8728      0.00000
    459       8.9175      0.00000
    460       8.9258      0.00000
    461       8.9523      0.00000
    462       8.9758      0.00000
    463       8.9859      0.00000
    464       9.0049      0.00000
    465       9.0243      0.00000
    466       9.0449      0.00000
    467       9.0622      0.00000
    468       9.0945      0.00000
    469       9.0975      0.00000
    470       9.1226      0.00000
    471       9.1421      0.00000
    472       9.1610      0.00000
    473       9.1727      0.00000
    474       9.1864      0.00000
    475       9.1956      0.00000
    476       9.2182      0.00000
    477       9.2305      0.00000
    478       9.2434      0.00000
    479       9.2656      0.00000
    480       9.2802      0.00000
    481       9.2884      0.00000
    482       9.2964      0.00000
    483       9.3056      0.00000
    484       9.3198      0.00000
    485       9.3311      0.00000
    486       9.3556      0.00000
    487       9.3702      0.00000
    488       9.3763      0.00000
    489       9.4017      0.00000
    490       9.4240      0.00000
    491       9.4274      0.00000
    492       9.4338      0.00000
    493       9.4494      0.00000
    494       9.4667      0.00000
    495       9.4846      0.00000
    496       9.5012      0.00000
    497       9.5227      0.00000
    498       9.5348      0.00000
    499       9.5492      0.00000
    500       9.5633      0.00000
    501       9.5662      0.00000
    502       9.5729      0.00000
    503       9.5872      0.00000
    504       9.6097      0.00000
    505       9.6140      0.00000
    506       9.6340      0.00000
    507       9.6563      0.00000
    508       9.6644      0.00000
    509       9.6737      0.00000
    510       9.6813      0.00000
    511       9.7003      0.00000
    512       9.7195      0.00000
    513       9.7310      0.00000
    514       9.7427      0.00000
    515       9.7462      0.00000
    516       9.7639      0.00000
    517       9.7749      0.00000
    518       9.8030      0.00000
    519       9.8161      0.00000
    520       9.8361      0.00000
    521       9.8488      0.00000
    522       9.8510      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.084   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.084   0.026  -8.592  -0.053  -0.035  10.339   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.275
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.339   0.070   0.047 -12.291  -0.095
  0.054  -0.069  -0.026   0.070  10.275   0.036  -0.095 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16965.06305-16736.35827-15833.39264    30.32413    25.16696     7.01369
  Hartree  5547.22764  5651.22160  6121.70926    10.89014    19.63921     6.88533
  E(xc)   -4053.92523 -4053.10031 -4048.89443     0.22327     0.13952     0.03514
  Local   -1858.99779 -2162.22392 -3502.68974   -29.96909   -46.94543   -14.64717
  n-local -2182.67823 -2181.12724 -2199.55765     1.05755     0.20525     0.30470
  augment  1164.26795  1162.42086  1166.41892    -0.90081     0.19240     0.02146
  Kinetic 15136.69668 15103.53199 15082.66032   -16.14506     1.60574     0.05566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.56853   -51.73180   -49.84247    -4.51988     0.00366    -0.33119
  in kB     -47.49386   -50.58714   -48.73961    -4.41987     0.00358    -0.32386
  external pressure =      -48.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.422E+01 0.101E+03   -.112E+03 0.524E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.190E-03 0.222E-03 -.836E-04
   0.102E+03 0.286E+01 0.106E+03   -.122E+03 0.435E+01 -.133E+03   0.196E+02 -.720E+01 0.267E+02   -.533E-03 0.455E-04 -.359E-04
   0.105E+03 0.713E+01 0.900E+02   -.122E+03 0.253E+01 -.116E+03   0.170E+02 -.966E+01 0.264E+02   -.309E-03 -.103E-03 0.357E-03
   -.911E+02 0.146E+01 -.960E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.483E-03 0.322E-03 -.468E-04
   -.109E+03 -.726E+01 -.111E+03   0.126E+03 -.134E+01 0.139E+03   -.177E+02 0.860E+01 -.282E+02   0.341E-04 0.146E-03 -.385E-03
   -.875E+02 -.141E+01 -.101E+03   0.104E+03 -.916E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.123E-03 -.268E-04 0.989E-04
   -.510E+02 0.790E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.690E+00 0.200E+02 0.267E+02   0.356E-03 0.237E-03 0.334E-03
   -.650E+02 0.862E+02 0.102E+03   0.684E+02 -.107E+03 -.129E+03   -.345E+01 0.210E+02 0.267E+02   0.125E-02 0.931E-04 0.616E-03
   -.674E+02 0.898E+02 0.815E+02   0.675E+02 -.111E+03 -.106E+03   -.620E-01 0.208E+02 0.248E+02   0.209E-03 -.325E-03 0.473E-03
   0.461E+02 -.773E+02 -.889E+02   -.445E+02 0.969E+02 0.115E+03   -.158E+01 -.196E+02 -.260E+02   0.319E-03 0.297E-03 0.229E-03
   0.709E+02 -.910E+02 -.110E+03   -.740E+02 0.112E+03 0.137E+03   0.303E+01 -.208E+02 -.272E+02   -.346E-03 -.322E-03 -.540E-03
   0.452E+02 -.762E+02 -.100E+03   -.444E+02 0.960E+02 0.127E+03   -.818E+00 -.198E+02 -.273E+02   0.745E-04 0.336E-03 0.659E-04
   -.424E+02 -.834E+02 0.100E+03   0.592E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.693E-04 0.499E-03 -.657E-04
   -.443E+02 -.902E+02 0.102E+03   0.618E+02 0.102E+03 -.129E+03   -.175E+02 -.116E+02 0.268E+02   0.246E-03 -.696E-03 -.734E-03
   -.508E+02 -.923E+02 0.972E+02   0.683E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   -.255E-03 0.690E-03 0.188E-03
   0.429E+02 0.754E+02 -.102E+03   -.603E+02 -.836E+02 0.129E+03   0.173E+02 0.824E+01 -.268E+02   0.257E-03 0.109E-02 -.798E-04
   0.568E+02 0.867E+02 -.118E+03   -.727E+02 -.997E+02 0.143E+03   0.159E+02 0.130E+02 -.248E+02   0.262E-03 -.961E-03 -.887E-03
   0.419E+02 0.774E+02 -.102E+03   -.592E+02 -.871E+02 0.129E+03   0.173E+02 0.964E+01 -.274E+02   0.891E-04 0.173E-05 -.205E-03
   -.926E+02 -.365E+01 0.101E+03   0.110E+03 -.568E+01 -.129E+03   -.176E+02 0.933E+01 0.273E+02   0.118E-03 0.535E-03 0.566E-03
   -.883E+02 0.650E+01 0.968E+02   0.106E+03 -.166E+02 -.125E+03   -.173E+02 0.101E+02 0.282E+02   -.229E-02 -.162E-02 -.663E-03
   -.917E+02 -.166E+01 0.101E+03   0.109E+03 -.794E+01 -.128E+03   -.175E+02 0.960E+01 0.263E+02   0.883E-04 0.236E-03 0.143E-03
   0.874E+02 -.120E+01 -.101E+03   -.104E+03 0.119E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.129E-03 0.284E-03 0.428E-03
   0.853E+02 -.390E+01 -.929E+02   -.100E+03 0.154E+02 0.120E+03   0.150E+02 -.115E+02 -.273E+02   -.351E-03 -.164E-03 0.111E-04
   0.876E+02 0.294E+00 -.991E+02   -.105E+03 0.103E+02 0.127E+03   0.173E+02 -.106E+02 -.279E+02   -.847E-04 0.367E-03 0.497E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.496E+00 -.200E+02 0.273E+02   0.672E-03 0.229E-03 -.222E-03
   0.515E+02 -.730E+02 0.926E+02   -.513E+02 0.922E+02 -.121E+03   -.173E+00 -.192E+02 0.284E+02   0.182E-02 -.851E-03 -.495E-03
   0.469E+02 -.766E+02 0.105E+03   -.471E+02 0.962E+02 -.131E+03   0.159E+00 -.195E+02 0.267E+02   0.676E-04 0.374E-05 -.183E-03
   -.438E+02 0.749E+02 -.101E+03   0.425E+02 -.942E+02 0.128E+03   0.129E+01 0.193E+02 -.271E+02   0.123E-03 0.424E-03 0.250E-03
   -.507E+02 0.762E+02 -.843E+02   0.486E+02 -.951E+02 0.111E+03   0.213E+01 0.189E+02 -.262E+02   0.628E-03 -.340E-03 0.400E-03
   -.452E+02 0.699E+02 -.992E+02   0.445E+02 -.892E+02 0.128E+03   0.739E+00 0.193E+02 -.285E+02   -.676E-03 0.274E-04 0.873E-03
   0.399E+02 0.826E+02 0.103E+03   -.567E+02 -.935E+02 -.130E+03   0.168E+02 0.110E+02 0.273E+02   0.433E-04 0.359E-03 0.303E-03
   0.511E+02 0.569E+02 0.909E+02   -.685E+02 -.614E+02 -.120E+03   0.174E+02 0.441E+01 0.289E+02   0.383E-03 0.660E-03 -.763E-03
   0.426E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.168E+02 0.959E+01 0.267E+02   0.359E-04 0.299E-03 -.158E-03
   -.430E+02 -.753E+02 -.101E+03   0.605E+02 0.839E+02 0.128E+03   -.175E+02 -.862E+01 -.271E+02   0.300E-03 0.491E-03 0.447E-03
   -.468E+02 -.607E+02 -.107E+03   0.634E+02 0.682E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.773E-05 0.994E-03 0.487E-04
   -.405E+02 -.730E+02 -.983E+02   0.581E+02 0.807E+02 0.127E+03   -.176E+02 -.774E+01 -.284E+02   -.208E-04 -.455E-03 0.926E-04
   -.655E+02 -.238E+02 0.762E+00   0.913E+02 0.429E+02 -.673E+00   -.258E+02 -.191E+02 -.895E-01   0.301E-03 0.329E-03 0.195E-03
   -.671E+02 -.232E+02 0.243E+01   0.927E+02 0.436E+02 -.200E+01   -.256E+02 -.203E+02 -.436E+00   0.345E-04 0.120E-03 0.381E-03
   -.743E+02 -.193E+02 0.984E+01   0.100E+03 0.374E+02 -.104E+02   -.262E+02 -.181E+02 0.524E+00   0.924E-04 -.217E-03 0.147E-03
   0.666E+02 0.234E+02 0.260E+01   -.926E+02 -.420E+02 -.268E+01   0.260E+02 0.187E+02 0.733E-01   0.240E-03 0.103E-03 -.145E-03
   0.783E+02 0.171E+02 -.267E+01   -.102E+03 -.384E+02 0.229E+01   0.240E+02 0.213E+02 0.381E+00   -.201E-03 -.309E-03 -.130E-03
   0.615E+02 0.239E+02 -.363E+00   -.872E+02 -.431E+02 0.740E+00   0.257E+02 0.192E+02 -.377E+00   0.188E-04 0.133E-03 -.528E-04
   0.521E+02 -.410E+02 -.116E+01   -.816E+02 0.537E+02 0.130E+01   0.295E+02 -.127E+02 -.148E+00   0.120E-03 0.420E-03 0.271E-03
   0.534E+02 -.388E+02 0.226E+01   -.833E+02 0.514E+02 -.255E+01   0.299E+02 -.126E+02 0.291E+00   0.579E-03 -.131E-03 -.517E-03
   0.515E+02 -.414E+02 -.154E+00   -.805E+02 0.551E+02 0.106E+01   0.290E+02 -.137E+02 -.904E+00   0.737E-05 0.398E-03 0.317E-03
   -.512E+02 0.450E+02 0.143E+01   0.804E+02 -.579E+02 -.197E+01   -.291E+02 0.129E+02 0.540E+00   0.371E-03 0.350E-03 0.206E-03
   -.558E+02 0.224E+02 -.811E+01   0.861E+02 -.340E+02 0.805E+01   -.303E+02 0.116E+02 0.620E-01   0.500E-03 0.391E-04 -.247E-03
   -.517E+02 0.437E+02 0.164E+01   0.812E+02 -.563E+02 -.155E+01   -.295E+02 0.126E+02 -.930E-01   0.392E-04 0.206E-03 -.272E-03
   0.108E+02 0.665E+02 0.229E+00   -.701E+01 -.984E+02 -.133E+00   -.378E+01 0.319E+02 -.958E-01   0.290E-03 0.428E-03 0.988E-04
   -.596E+01 0.659E+02 -.513E+01   0.114E+02 -.982E+02 0.607E+01   -.543E+01 0.323E+02 -.940E+00   0.945E-04 0.716E-04 -.215E-03
   0.178E+02 0.700E+02 -.431E+01   -.146E+02 -.102E+03 0.535E+01   -.317E+01 0.317E+02 -.104E+01   -.285E-03 -.635E-04 0.278E-03
   -.925E+01 -.682E+02 -.190E+01   0.561E+01 0.100E+03 0.201E+01   0.364E+01 -.319E+02 -.109E+00   0.436E-03 0.780E-03 0.363E-03
   0.125E+02 -.575E+02 -.323E+01   -.192E+02 0.888E+02 0.281E+01   0.675E+01 -.313E+02 0.422E+00   -.341E-03 0.523E-04 -.111E-03
   -.947E+01 -.669E+02 0.346E+01   0.560E+01 0.988E+02 -.349E+01   0.387E+01 -.319E+02 0.343E-01   0.419E-04 0.195E-03 -.362E-04
   -.858E+02 0.131E+02 0.224E+01   0.114E+03 0.175E+01 -.291E+01   -.285E+02 -.148E+02 0.671E+00   0.446E-03 0.325E-03 0.133E-03
   -.786E+02 0.678E+01 0.194E+02   0.106E+03 0.893E+01 -.226E+02   -.275E+02 -.157E+02 0.324E+01   -.352E-03 0.299E-03 -.571E-04
   -.874E+02 0.125E+02 -.360E+01   0.116E+03 0.236E+01 0.364E+01   -.289E+02 -.148E+02 -.485E-01   -.177E-03 -.245E-03 -.239E-03
   0.840E+02 -.137E+02 0.264E+01   -.112E+03 -.120E+01 -.333E+01   0.285E+02 0.149E+02 0.697E+00   0.765E-03 0.638E-03 0.422E-03
   0.703E+02 0.680E+01 -.419E+00   -.971E+02 -.233E+02 0.357E+00   0.268E+02 0.165E+02 0.632E-01   -.123E-02 -.299E-03 0.183E-02
   0.854E+02 -.127E+02 0.709E+01   -.114E+03 -.211E+01 -.790E+01   0.283E+02 0.149E+02 0.818E+00   0.206E-03 0.124E-03 -.745E-04
   0.321E+02 -.810E+02 0.459E+01   -.591E+02 0.982E+02 -.553E+01   0.270E+02 -.172E+02 0.940E+00   0.350E-03 0.237E-03 0.448E-04
   0.416E+02 -.735E+02 0.890E+01   -.692E+02 0.899E+02 -.114E+02   0.277E+02 -.165E+02 0.247E+01   0.577E-03 -.222E-03 0.119E-03
   0.324E+02 -.847E+02 0.561E+01   -.596E+02 0.102E+03 -.655E+01   0.273E+02 -.178E+02 0.938E+00   0.185E-03 0.188E-03 -.485E-03
   -.350E+02 0.834E+02 0.195E+01   0.622E+02 -.101E+03 -.244E+01   -.272E+02 0.176E+02 0.489E+00   0.657E-03 0.317E-04 0.182E-03
   -.568E+02 0.579E+02 -.198E+02   0.850E+02 -.717E+02 0.218E+02   -.282E+02 0.139E+02 -.195E+01   0.203E-03 -.217E-03 0.148E-02
   -.316E+02 0.807E+02 0.249E+01   0.586E+02 -.979E+02 -.259E+01   -.270E+02 0.173E+02 0.100E+00   0.947E-04 0.159E-03 0.382E-04
   0.557E+02 0.674E+02 0.241E+01   -.571E+02 -.995E+02 -.323E+01   0.142E+01 0.321E+02 0.824E+00   -.154E-04 0.406E-03 0.162E-03
   0.574E+02 0.685E+02 0.960E+01   -.594E+02 -.100E+03 -.108E+02   0.194E+01 0.320E+02 0.121E+01   -.256E-03 0.721E-05 0.134E-03
   0.628E+02 0.686E+02 0.102E+02   -.651E+02 -.101E+03 -.117E+02   0.223E+01 0.321E+02 0.158E+01   -.398E-03 0.369E-03 -.702E-03
   -.547E+02 -.672E+02 0.491E+01   0.561E+02 0.992E+02 -.612E+01   -.147E+01 -.320E+02 0.121E+01   0.663E-04 0.589E-03 -.809E-04
   -.450E+02 -.622E+02 -.323E+02   0.457E+02 0.937E+02 0.389E+02   -.759E+00 -.315E+02 -.657E+01   -.500E-03 -.663E-03 0.978E-03
   -.532E+02 -.672E+02 0.103E+01   0.546E+02 0.992E+02 -.906E+00   -.135E+01 -.320E+02 -.124E+00   -.564E-04 0.179E-03 -.252E-04
   -.175E+00 0.188E+00 0.303E+02   0.136E+00 -.696E-01 -.632E+02   0.395E-01 -.118E+00 0.329E+02   0.120E-03 0.155E-03 0.740E-03
   -.214E+02 -.454E+02 0.326E+02   0.328E+02 0.717E+02 -.477E+02   -.114E+02 -.262E+02 0.151E+02   -.103E-02 -.204E-02 0.159E-02
   -.117E+00 0.165E+01 0.490E+02   -.389E+00 -.217E+01 -.815E+02   0.505E+00 0.518E+00 0.324E+02   -.117E-03 -.387E-04 0.140E-02
   0.240E-01 -.237E+01 0.225E+02   0.350E+00 0.346E+01 -.555E+02   -.374E+00 -.109E+01 0.330E+02   0.210E-03 0.250E-03 -.101E-02
   0.297E+02 0.665E+02 -.517E+02   -.415E+02 -.951E+02 0.662E+02   0.118E+02 0.286E+02 -.145E+02   -.225E-02 -.370E-02 -.449E-02
   0.570E-02 0.272E+00 0.301E+02   -.275E+00 -.555E+00 -.628E+02   0.269E+00 0.283E+00 0.328E+02   0.106E-04 0.843E-05 -.212E-03
   0.106E+03 0.452E+02 0.275E+01   -.104E+03 -.460E+02 -.276E+01   -.194E+01 0.817E+00 0.161E-01   -.282E-03 0.142E-03 0.191E-03
   0.114E+03 0.629E+02 0.134E+02   -.112E+03 -.622E+02 -.136E+02   -.273E+01 -.741E+00 0.243E+00   0.588E-04 0.762E-03 0.290E-03
   0.115E+03 0.342E+02 0.428E+02   -.113E+03 -.355E+02 -.412E+02   -.191E+01 0.133E+01 -.159E+01   0.225E-04 0.170E-03 0.342E-03
   -.106E+03 -.447E+02 -.312E+01   0.104E+03 0.455E+02 0.275E+01   0.189E+01 -.837E+00 0.372E+00   -.392E-03 0.117E-03 0.170E-05
   -.123E+03 -.584E+02 -.817E+01   0.120E+03 0.577E+02 0.921E+01   0.305E+01 0.738E+00 -.104E+01   0.803E-04 0.179E-03 -.197E-03
   -.107E+03 -.484E+02 0.111E+02   0.105E+03 0.491E+02 -.106E+02   0.200E+01 -.730E+00 -.446E+00   -.116E-03 0.138E-04 -.195E-03
   -.966E+02 0.703E+02 0.316E+01   0.963E+02 -.682E+02 -.317E+01   0.330E+00 -.211E+01 0.158E-01   -.227E-03 -.681E-04 0.739E-04
   -.100E+03 0.604E+02 0.527E+01   0.994E+02 -.584E+02 -.601E+01   0.100E+01 -.196E+01 0.741E+00   -.109E-03 -.325E-03 -.838E-05
   -.102E+03 0.710E+02 0.265E+02   0.102E+03 -.690E+02 -.256E+02   0.846E-02 -.201E+01 -.955E+00   -.226E-03 -.261E-03 0.229E-03
   0.931E+02 -.757E+02 -.322E+01   -.928E+02 0.736E+02 0.280E+01   -.260E+00 0.215E+01 0.423E+00   -.234E-03 0.148E-03 0.135E-03
   0.110E+03 -.478E+02 -.172E+02   -.108E+03 0.458E+02 0.173E+02   -.224E+01 0.206E+01 -.141E+00   0.744E-03 -.534E-03 -.124E-03
   0.928E+02 -.688E+02 0.116E+02   -.925E+02 0.667E+02 -.112E+02   -.349E+00 0.207E+01 -.420E+00   -.132E-04 -.488E-04 -.442E-03
   -.102E+02 -.118E+03 0.390E+01   0.863E+01 0.117E+03 -.390E+01   0.160E+01 0.132E+01 0.446E-02   0.786E-04 0.388E-04 0.155E-03
   0.203E+02 -.115E+03 -.193E+01   -.206E+02 0.113E+03 0.113E+01   0.327E+00 0.215E+01 0.801E+00   0.356E-03 0.791E-04 0.227E-04
   -.143E+02 -.123E+03 0.287E+02   0.124E+02 0.122E+03 -.279E+02   0.184E+01 0.119E+01 -.743E+00   0.162E-03 -.197E-03 0.238E-03
   0.107E+02 0.118E+03 -.676E+01   -.901E+01 -.116E+03 0.628E+01   -.167E+01 -.137E+01 0.482E+00   0.746E-04 0.181E-03 0.375E-04
   -.544E+02 0.105E+03 -.104E+02   0.535E+02 -.102E+03 0.109E+02   0.934E+00 -.260E+01 -.501E+00   -.282E-03 0.298E-03 -.324E-03
   0.117E+02 0.115E+03 0.120E+02   -.101E+02 -.114E+03 -.115E+02   -.160E+01 -.138E+01 -.487E+00   -.404E-04 0.507E-04 -.562E-03
   -.744E+01 0.334E+01 -.553E+02   0.756E+01 -.336E+01 0.550E+02   -.112E+00 0.221E-01 0.295E+00   0.347E-03 -.493E-03 0.645E-05
   0.129E+01 0.205E+02 -.463E+02   -.103E+01 -.205E+02 0.467E+02   -.258E+00 -.159E-02 -.406E+00   -.419E-03 0.198E-03 0.166E-03
   0.134E+00 0.339E+01 -.490E+02   -.852E-01 -.332E+01 0.492E+02   -.484E-01 -.700E-01 -.287E+00   0.117E-03 -.147E-04 -.552E-04
   0.110E+02 0.735E+01 0.444E+02   -.109E+02 -.711E+01 -.449E+02   -.142E+00 -.239E+00 0.590E+00   -.397E-03 0.835E-05 -.139E-03
   0.915E+01 -.139E+02 0.518E+02   -.943E+01 0.138E+02 -.511E+02   0.275E+00 0.727E-01 -.714E+00   -.848E-04 0.521E-04 -.180E-03
   0.108E+01 -.573E+00 0.547E+02   -.103E+01 0.550E+00 -.547E+02   -.453E-01 0.241E-01 0.247E-01   0.148E-03 -.175E-03 -.189E-03
   0.370E+01 -.125E+00 -.621E+02   -.360E+01 0.979E-01 0.618E+02   -.934E-01 0.286E-01 0.323E+00   0.269E-03 -.264E-03 0.177E-03
   0.694E+01 -.190E+02 -.559E+02   -.740E+01 0.188E+02 0.556E+02   0.465E+00 0.199E+00 0.255E+00   -.244E-03 -.143E-03 0.392E-03
   0.222E+01 0.424E+01 -.302E+02   -.211E+01 -.411E+01 0.313E+02   -.110E+00 -.132E+00 -.109E+01   0.125E-03 0.704E-05 -.151E-03
   -.610E+01 0.202E+01 0.438E+02   0.603E+01 -.202E+01 -.444E+02   0.669E-01 -.198E-02 0.564E+00   0.135E-03 -.372E-03 0.234E-03
   -.136E+02 -.833E+01 0.247E+02   0.134E+02 0.776E+01 -.258E+02   0.230E+00 0.568E+00 0.115E+01   -.238E-03 -.221E-04 0.256E-03
   0.328E+01 0.343E+01 0.733E+02   -.316E+01 -.336E+01 -.727E+02   -.124E+00 -.698E-01 -.684E+00   0.109E-03 -.430E-04 -.440E-03
   0.103E+02 0.411E+02 0.106E+01   -.113E+02 -.404E+02 -.953E+00   0.995E+00 -.740E+00 -.104E+00   0.303E-03 0.159E-03 0.101E-03
   0.696E+01 0.348E+02 0.668E+01   -.816E+01 -.344E+02 -.654E+01   0.120E+01 -.397E+00 -.139E+00   -.294E-03 0.760E-04 -.773E-04
   0.110E+02 0.425E+02 -.175E+01   -.121E+02 -.415E+02 0.224E+01   0.104E+01 -.962E+00 -.487E+00   -.352E-04 -.223E-03 0.110E-03
   -.835E+01 -.418E+02 0.185E+01   0.940E+01 0.409E+02 -.193E+01   -.105E+01 0.833E+00 0.813E-01   0.402E-03 0.196E-03 0.276E-03
   -.142E+02 -.323E+02 -.266E+01   0.159E+02 0.312E+02 0.260E+01   -.172E+01 0.106E+01 0.518E-01   -.751E-03 -.327E-03 0.312E-03
   -.861E+01 -.416E+02 0.344E+01   0.967E+01 0.409E+02 -.314E+01   -.107E+01 0.763E+00 -.300E+00   0.598E-04 0.166E-04 0.586E-05
   -.412E+02 -.131E+02 0.180E+01   0.410E+02 0.118E+02 -.170E+01   0.152E+00 0.130E+01 -.101E+00   0.331E-03 0.348E-03 0.176E-03
   -.436E+02 -.612E+01 0.615E+01   0.436E+02 0.521E+01 -.632E+01   -.188E-02 0.909E+00 0.171E+00   0.779E-03 0.628E-04 0.260E-03
   -.460E+02 -.177E+02 0.523E+00   0.454E+02 0.162E+02 0.124E+00   0.563E+00 0.149E+01 -.646E+00   0.663E-04 0.205E-03 -.412E-05
   0.426E+02 0.142E+02 0.393E+01   -.422E+02 -.130E+02 -.410E+01   -.348E+00 -.126E+01 0.173E+00   0.622E-03 0.259E-03 -.762E-04
   0.466E+02 0.674E+00 -.733E+01   -.466E+02 0.131E+01 0.710E+01   -.118E-02 -.199E+01 0.236E+00   0.446E-03 -.277E-03 0.319E-03
   0.402E+02 0.121E+02 0.304E+01   -.401E+02 -.108E+02 -.276E+01   -.129E+00 -.128E+01 -.278E+00   0.124E-03 0.209E-03 -.221E-04
   0.316E+02 -.284E+02 0.454E+00   -.305E+02 0.289E+02 -.355E+00   -.113E+01 -.507E+00 -.983E-01   -.978E-06 0.472E-03 0.162E-03
   0.249E+02 -.236E+02 -.564E+00   -.244E+02 0.243E+02 -.317E+00   -.498E+00 -.694E+00 0.880E+00   -.264E-03 0.365E-04 -.143E-03
   0.325E+02 -.276E+02 0.396E+01   -.314E+02 0.280E+02 -.336E+01   -.113E+01 -.398E+00 -.605E+00   -.362E-03 0.279E-03 0.223E-04
   -.309E+02 0.280E+02 0.985E-01   0.297E+02 -.286E+02 -.258E+00   0.123E+01 0.551E+00 0.159E+00   -.144E-03 0.610E-03 0.177E-03
   -.166E+02 0.179E+02 -.169E+02   0.163E+02 -.182E+02 0.151E+02   0.279E+00 0.215E+00 0.174E+01   0.100E-03 -.538E-04 -.641E-03
   -.305E+02 0.295E+02 0.319E+01   0.294E+02 -.301E+02 -.279E+01   0.115E+01 0.533E+00 -.397E+00   -.938E-05 0.196E-03 -.169E-03
   0.859E+00 0.112E+01 -.780E+02   -.949E+00 -.136E+01 0.858E+02   0.902E-01 0.243E+00 -.783E+01   0.231E-05 0.674E-05 -.562E-04
   -.126E+02 -.216E+02 -.338E+02   0.147E+02 0.268E+02 0.371E+02   -.213E+01 -.513E+01 -.336E+01   -.418E-04 -.381E-04 -.145E-03
   -.343E+00 -.389E+00 -.755E+02   0.396E+00 0.450E+00 0.834E+02   -.525E-01 -.614E-01 -.785E+01   -.658E-06 -.120E-04 -.427E-04
   -.320E-01 0.335E+00 -.749E+02   0.344E-01 -.362E+00 0.828E+02   -.176E-02 0.283E-01 -.786E+01   0.893E-06 -.391E-05 0.743E-04
   -.174E+01 -.668E+01 0.504E+02   0.191E+01 0.727E+01 -.570E+02   -.170E+00 -.595E+00 0.655E+01   -.123E-03 -.218E-03 0.219E-03
   -.824E+00 -.457E+00 -.712E+02   0.918E+00 0.541E+00 0.791E+02   -.946E-01 -.834E-01 -.787E+01   -.253E-05 -.846E-05 0.443E-04
   0.199E+02 0.417E+02 -.312E+02   -.226E+02 -.480E+02 0.345E+02   0.271E+01 0.632E+01 -.334E+01   -.243E-04 -.228E-04 0.151E-03
 -----------------------------------------------------------------------------------------------
   -.691E-01 -.137E+01 -.979E+02   -.391E-12 -.185E-12 -.220E-12   0.670E-01 0.136E+01 0.979E+02   0.382E-02 0.391E-02 0.425E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84672      0.68391      0.43361         0.000562      0.000846      0.000065
      2.71538      0.59530      7.40966        -0.000197      0.000049     -0.000017
      2.89165      0.69323     14.24785        -0.001084     -0.000813      0.000177
      1.87609      7.54638      6.39596         0.001429      0.000498     -0.000248
      2.00053      7.58579     13.28805         0.001588     -0.000412      0.000045
      1.86927      7.54984     20.22229         0.000160      0.000165      0.000494
      7.55168      2.11017      0.43920         0.000770      0.000520      0.000404
      7.63219      2.08197      7.38778         0.001744     -0.000765      0.000399
      7.49154      2.10784     14.27092         0.000672     -0.001153      0.000236
     -2.65483      6.12176      6.36896        -0.000207      0.000552     -0.000153
     -2.85521      6.21991     13.25886        -0.002141      0.001160     -0.000340
     -2.70294      6.13309     20.21475         0.000068      0.001235      0.000228
      3.94456      5.47430      0.44179         0.000216      0.001147      0.000068
      3.97623      5.54898      7.38084         0.000364     -0.002271     -0.000453
      3.95382      5.47844     14.28852        -0.000150      0.000463     -0.000046
      0.82741      2.88217      6.41896         0.000638      0.000803      0.000680
      0.77734      2.41803     13.06532        -0.000795     -0.004091     -0.001263
      0.82463      2.83752     20.20010         0.000252      0.000112      0.000114
      1.94294      7.59952      3.89696         0.000319      0.000697     -0.000269
      1.96297      7.54814     10.79449        -0.002891     -0.002584     -0.000184
      1.94761      7.58845     17.72401         0.000364      0.000217      0.000156
      2.90746      0.72630      2.93550         0.000665      0.000665     -0.000146
      2.96214      0.74796      9.88870         0.000139     -0.000714      0.000576
      2.87854      0.72713     16.75282         0.001128      0.000110     -0.000477
     -2.73957      6.14667      3.87296         0.001587      0.000566     -0.000460
     -2.72633      6.12379     10.77538         0.001343     -0.002150      0.000311
     -2.75034      6.13885     17.71225         0.000439      0.000611     -0.000455
      7.46793      2.15287      2.93940         0.000156      0.001307      0.000238
      7.37033      2.22491      9.86234        -0.000328     -0.000400      0.000546
      7.47465      2.18387     16.76819        -0.001398      0.001646     -0.000431
      0.82868      2.76958      3.91298         0.000332      0.000109      0.000285
      0.86331      3.00920     10.65420         0.000471      0.001465     -0.000788
      0.82699      2.82975     17.69445        -0.000383      0.000644     -0.000209
      3.95579      5.38584      2.94272         0.000697      0.001015     -0.000055
      3.94401      5.44962      9.88252         0.000504      0.001554     -0.000649
      3.94185      5.31780     16.78373        -0.000660     -0.000364     -0.000347
     -0.83870      4.02227      1.68621         0.000859      0.001156     -0.000140
     -0.89357      4.07910      8.60648        -0.000824      0.000117      0.000322
     -0.81986      4.00096     15.45235         0.001315      0.000154      0.000297
      5.62377      4.26054      5.13376         0.000655      0.000609     -0.000651
      5.69091      4.17913     12.04461        -0.000524     -0.000237     -0.000038
      5.62583      4.24352     18.97269         0.000988      0.001207     -0.000008
      1.71108      5.52292      1.69414        -0.000190      0.000975      0.000326
      1.72192      5.56358      8.60139         0.000426      0.000236     -0.000537
      1.71254      5.55408     15.52438        -0.001747      0.001527      0.000592
      3.06084      2.72668      5.15654         0.000475      0.001023     -0.000131
      3.06963      2.69651     11.99145         0.000010     -0.001077     -0.000148
      3.06449      2.74584     18.94838        -0.000848      0.001069     -0.000212
     -0.85575      6.99427      1.68309         0.000698      0.000270     -0.000230
     -0.84726      6.98581      8.63586         0.000530      0.000883     -0.000694
     -0.87059      6.99482     15.52100        -0.000778     -0.001997      0.000600
      5.65380      1.29121      5.15407         0.000869      0.000519      0.000876
      5.65524      1.25454     12.03580         0.000590     -0.000416     -0.000333
      5.63953      1.28180     18.95765         0.000177     -0.000867      0.000581
      5.03015      1.03360      1.64386         0.000503      0.000819      0.000192
      4.98613      1.04415      8.46495         0.000418      0.000322     -0.000279
      5.03794      1.02965     15.50039        -0.000526     -0.000998     -0.001058
     -0.24611      7.25410      5.10582         0.000915      0.000934      0.000053
     -0.16580      7.19369     12.07080        -0.001442     -0.000179      0.002449
     -0.24630      7.24103     18.91402        -0.000034      0.000003      0.000242
      6.15244      3.83592      1.63332         0.000514      0.000656     -0.000452
      6.12408      3.83934      8.44894         0.000226     -0.000894     -0.000516
      6.15446      3.86859     15.45344         0.000083      0.000166     -0.001516
     -1.36345      4.41414      5.08961         0.000752      0.000284      0.000447
     -1.34858      4.52522     12.13869        -0.000491     -0.000640      0.002531
     -1.36841      4.43320     18.94345         0.000499      0.000403      0.000873
      3.15324      3.40213      1.64211         0.000397      0.001140      0.000367
      3.16576      3.44893      8.54758        -0.000543     -0.000294      0.001663
      3.09681      3.39570     15.40670        -0.001186      0.000752     -0.000902
      1.62571      4.85453      5.10035         0.000079      0.000927     -0.000616
      1.60155      4.74708     12.29064        -0.000832     -0.001800      0.004459
      1.61510      4.86349     18.94659        -0.000219      0.000908      0.000383
      4.77850      8.26928      1.91642         0.000890      0.000764     -0.000428
      4.71831      8.19074      9.13551        -0.002909     -0.002597      0.005321
      4.76515      8.26527     15.86296        -0.000421      0.000204      0.000946
      4.78207      8.25913      5.36254         0.000914      0.000337      0.002590
      0.05643      0.20079     11.81649        -0.001527     -0.002428     -0.003891
      4.77674      8.26509     19.16375         0.000103      0.000459     -0.000696
      1.19431      2.06838      1.66341         0.000570      0.000675      0.000141
      1.18228      2.04152      8.56285        -0.001132     -0.001294      0.000205
      1.16788      2.01979     15.51303        -0.000402     -0.000600     -0.000303
      3.57775      6.19913      5.10126         0.000634      0.000532     -0.000026
      3.55561      6.13095     12.12457        -0.000729     -0.000372     -0.000094
      3.57418      6.19109     18.96722         0.000230      0.000181      0.000101
      2.38695      8.27208      1.66410         0.000789      0.001021     -0.000044
      7.09360      0.02702      8.54378        -0.001470      0.000437      0.001293
      7.18646      0.00926     15.54677         0.000048     -0.000101      0.000373
     -2.38493      8.26973      5.09167         0.000833      0.000896     -0.000188
     -2.18247      8.24426     12.05235        -0.002289     -0.000104     -0.000048
     -2.37703      8.27069     18.96044         0.000388      0.000902      0.000068
      5.97067      6.19829      1.65819         0.000388      0.000837      0.000017
     -3.43042      6.18056      8.51481         0.002454     -0.001851      0.000257
      5.94164      6.22512     15.53683        -0.000864      0.000420      0.000142
      8.35845      2.05478      5.09794         0.000496      0.000767     -0.000064
      7.98426      2.26127     12.05321         0.000139     -0.001227      0.000681
      8.35395      2.07166     18.96313        -0.000104      0.000561      0.000178
      0.01729      5.51664      6.83731         0.000863     -0.000119      0.000058
      0.00686      5.58006     13.86028        -0.000603     -0.000091      0.000993
      0.00395      5.52464     20.69563         0.000681      0.000920      0.000313
      4.75550      2.79580      6.78636        -0.000453      0.001474     -0.000119
      4.74096      2.73377     13.78425        -0.000931     -0.000347     -0.000087
      4.77188      2.75141     20.66594        -0.000063      0.000838     -0.000006
      4.78234      2.75669      3.38218         0.000885      0.000853     -0.000026
      4.75792      2.74619     10.25571        -0.000081     -0.000999      0.000505
      4.77510      2.78501     17.25561         0.000361      0.000012      0.000051
     -0.00267      5.51926      3.37152         0.000114      0.001504     -0.000057
      0.05012      5.45125     10.31140        -0.000352      0.000917      0.000798
     -0.00344      5.49244     17.24646        -0.000273     -0.000100      0.000682
      3.67757      0.25198      1.67327         0.000512      0.002178      0.000187
      3.65465      0.23684      8.59288         0.000423     -0.002060     -0.000596
      3.68191      0.25655     15.51799        -0.000912      0.002372      0.001536
      1.10911      8.03039      5.13250         0.001007      0.001143      0.000265
      1.17137      8.00140     12.04661        -0.000770     -0.000999     -0.000707
      1.10611      8.02323     18.95737        -0.000080      0.002444      0.000820
      7.50382      3.05234      1.67350        -0.000109      0.000520     -0.000026
      7.48222      3.07815      8.56530         0.001262      0.001056      0.000102
      7.49119      3.06673     15.49888        -0.001764     -0.001788      0.002171
     -2.70480      5.21155      5.10948         0.000524      0.000667     -0.000069
     -2.73608      5.25262     12.05454        -0.000346     -0.000545     -0.001145
     -2.72048      5.21637     18.96420        -0.001206     -0.000652      0.000635
      3.15625      4.96420      1.67954         0.001287      0.000603      0.000517
      3.16969      5.01226      8.59175        -0.000676     -0.000779     -0.001547
      3.14033      4.95352     15.50920         0.001469     -0.000936      0.000783
      1.61594      3.29244      5.14242         0.000792      0.000939     -0.000599
      1.60976      3.21583     11.99480        -0.000427     -0.001450     -0.000082
      1.61710      3.30037     18.95072         0.001502     -0.000469      0.000419
      4.77091      8.22884      6.33988         0.000549      0.000556     -0.001657
      0.39340      1.02785     12.30947        -0.002106     -0.003421     -0.005897
     -4.76852      8.27293     20.14251         0.000156      0.000249      0.000396
      4.77887      8.26568      2.89468         0.000643      0.000769      0.000963
      0.09438      0.31869     10.80062        -0.003774     -0.006596     -0.007293
     -4.77472      8.27616     16.84242        -0.000285      0.000062      0.002607
      4.37048      7.37289      9.56147        -0.003014     -0.007244     -0.008235
 -----------------------------------------------------------------------------------
    total drift:                                0.001718     -0.002295     -0.005044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70650380 eV

  energy  without entropy=     -941.70650380  energy(sigma->0) =     -941.70650380
 
 d Force = 0.1058061E-03[ 0.927E-04, 0.119E-03]  d Energy = 0.1056694E-03 0.137E-06
 d Force = 0.6621019E-01[ 0.662E-01, 0.662E-01]  d Ewald  = 0.6621032E-01-0.128E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.56853     -4.51988     -0.33119
     -4.51988    -51.73180      0.00366
     -0.33119      0.00366    -49.84247
  FORCES: max atom, RMS     0.011374    0.002267
  FORCE total and by dimension    0.026142    0.008235
  Stress total and by dimension   86.950746   51.731804
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.330E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.7275
 eigenvalue spectrum of G is  0.4507  7.0043


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61458.81 KBytes
  max/ min on nodes  :       5760.38       4791.68

    ORTHCH:  cpu time    0.23: real time    0.24
     LOOP+:  cpu time    8.27: real time    8.32


----------------------------------------- Iteration   50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.70: real time    1.70
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.81: real time    1.81

 eigenvalue-minimisations  :  4842
 total energy-change (2. order) :-0.1103715E-04  (-0.1163276E-03)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840825 magnetization 

 Broyden mixing:
  rms(total) = 0.13640E-02    rms(broyden)= 0.13616E-02
  rms(prec ) = 0.13795E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.37307841
  -Hartree energ DENC   =    -17320.13825048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94068186
  PAW double counting   =    101776.58054136  -101773.14020126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64460899
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70651544 eV

  energy without entropy =     -941.70651544  energy(sigma->0) =     -941.70651544


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) :-0.3047884E-05  (-0.3698064E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840805 magnetization 

 Broyden mixing:
  rms(total) = 0.47913E-03    rms(broyden)= 0.47812E-03
  rms(prec ) = 0.50653E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1114
  1.1114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.37307841
  -Hartree energ DENC   =    -17320.13666286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94060625
  PAW double counting   =    101776.16576751  -101772.72541092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64614054
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70651849 eV

  energy without entropy =     -941.70651849  energy(sigma->0) =     -941.70651849


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.45: real time    0.46
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.87

 eigenvalue-minimisations  :  2482
 total energy-change (2. order) : 0.6151386E-06  (-0.1162937E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840757 magnetization 

 Broyden mixing:
  rms(total) = 0.25360E-03    rms(broyden)= 0.25343E-03
  rms(prec ) = 0.27102E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5624
  0.9987  2.1261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.37307841
  -Hartree energ DENC   =    -17320.13527541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94058058
  PAW double counting   =    101776.08454020  -101772.64411935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64756596
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70651788 eV

  energy without entropy =     -941.70651788  energy(sigma->0) =     -941.70651788


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.80: real time    0.81

 eigenvalue-minimisations  :  2454
 total energy-change (2. order) : 0.1334702E-06  (-0.8831822E-07)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840757 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.37307841
  -Hartree energ DENC   =    -17320.13414525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94058448
  PAW double counting   =    101775.99760141  -101772.55711199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64876847
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70651774 eV

  energy without entropy =     -941.70651774  energy(sigma->0) =     -941.70651774


--------------------------------------------------------------------------------------------------------




 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 -71.2517       2 -71.6423       3 -71.5764       4 -71.3786       5 -71.7985
       6 -71.2401       7 -71.2386       8 -71.6271       9 -71.6112      10 -71.4198
      11 -71.7439      12 -71.2557      13 -71.2532      14 -71.5269      15 -71.5867
      16 -71.3854      17 -72.0662      18 -71.2377      19 -71.3375      20 -71.8024
      21 -71.3045      22 -71.2386      23 -71.6527      24 -71.4474      25 -71.3538
      26 -71.7153      27 -71.3142      28 -71.2275      29 -71.7166      30 -71.4322
      31 -71.3387      32 -71.7411      33 -71.3158      34 -71.2412      35 -71.7358
      36 -71.4497      37 -71.4658      38 -71.8191      39 -71.7853      40 -71.6174
      41 -72.0357      42 -71.5170      43 -71.4722      44 -71.7559      45 -71.7441
      46 -71.6239      47 -71.9590      48 -71.5122      49 -71.4718      50 -71.8239
      51 -71.7725      52 -71.5919      53 -72.1155      54 -71.4997      55 -71.4478
      56 -71.8769      57 -71.7100      58 -71.5666      59 -72.1237      60 -71.4857
      61 -71.4415      62 -71.8337      63 -71.6996      64 -71.5647      65 -72.0410
      66 -71.4965      67 -71.4529      68 -71.7826      69 -71.7344      70 -71.5802
      71 -72.0353      72 -71.4907      73 -70.9223      74 -71.5012      75 -71.0872
      76 -71.0902      77 -73.3816      78 -70.9731      79 -44.3504      80 -44.9552
      81 -44.6969      82 -44.4531      83 -45.2531      84 -44.3781      85 -44.3185
      86 -44.7493      87 -44.5236      88 -44.4656      89 -44.9479      90 -44.3799
      91 -44.3208      92 -44.8356      93 -44.5359      94 -44.4536      95 -45.0719
      96 -44.3679      97 -44.8662      98 -44.8855      99 -44.6453     100 -44.7191
     101 -45.0337     102 -44.5656     103 -44.7149     104 -45.0823     105 -44.8137
     106 -44.6206     107 -45.0550     108 -44.7251     109 -86.2868     110 -86.6783
     111 -86.5525     112 -86.4022     113 -86.8784     114 -86.3189     115 -86.2808
     116 -86.6734     117 -86.5637     118 -86.4218     119 -86.8091     120 -86.3303
     121 -86.2898     122 -86.6443     123 -86.5617     124 -86.4199     125 -86.8912
     126 -86.3263     127 -35.8470     128 -36.7154     129 -35.6915     130 -35.6488
     131 -36.1805     132 -35.7121     133 -36.2093
 
 
 
 E-fermi :   2.2552     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3666      2.00000
      2     -36.2164      2.00000
      3     -36.1933      2.00000
      4     -36.1673      2.00000
      5     -36.1490      2.00000
      6     -36.0874      2.00000
      7     -36.0675      2.00000
      8     -36.0200      2.00000
      9     -35.9749      2.00000
     10     -35.9594      2.00000
     11     -35.9226      2.00000
     12     -35.8770      2.00000
     13     -35.8527      2.00000
     14     -35.8435      2.00000
     15     -35.8222      2.00000
     16     -35.8154      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6850      2.00000
     20     -35.6617      2.00000
     21     -35.6500      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5047      2.00000
     26     -35.5021      2.00000
     27     -35.4925      2.00000
     28     -35.4728      2.00000
     29     -35.4462      2.00000
     30     -35.4429      2.00000
     31     -18.6260      2.00000
     32     -18.5450      2.00000
     33     -18.5303      2.00000
     34     -18.4083      2.00000
     35     -18.3710      2.00000
     36     -18.2971      2.00000
     37     -18.2749      2.00000
     38     -18.2339      2.00000
     39     -18.2333      2.00000
     40     -18.1519      2.00000
     41     -18.1335      2.00000
     42     -18.0891      2.00000
     43     -18.0760      2.00000
     44     -18.0669      2.00000
     45     -18.0109      2.00000
     46     -18.0046      2.00000
     47     -17.9806      2.00000
     48     -17.8990      2.00000
     49     -17.8956      2.00000
     50     -17.6689      2.00000
     51     -17.5596      2.00000
     52     -17.5156      2.00000
     53     -17.5023      2.00000
     54     -17.4730      2.00000
     55     -17.4294      2.00000
     56     -17.4098      2.00000
     57     -17.3947      2.00000
     58     -17.3587      2.00000
     59     -17.3412      2.00000
     60     -17.3189      2.00000
     61     -17.2980      2.00000
     62     -17.2949      2.00000
     63     -17.2823      2.00000
     64     -17.2639      2.00000
     65     -17.2431      2.00000
     66     -17.2365      2.00000
     67     -17.1965      2.00000
     68     -17.1810      2.00000
     69     -17.1740      2.00000
     70     -17.1636      2.00000
     71     -17.1569      2.00000
     72     -17.1504      2.00000
     73     -17.1416      2.00000
     74     -17.1339      2.00000
     75     -17.1191      2.00000
     76     -17.1042      2.00000
     77     -17.0875      2.00000
     78     -17.0803      2.00000
     79     -17.0616      2.00000
     80     -17.0568      2.00000
     81     -17.0520      2.00000
     82     -17.0291      2.00000
     83     -17.0126      2.00000
     84     -17.0110      2.00000
     85     -17.0073      2.00000
     86     -16.9885      2.00000
     87     -16.9803      2.00000
     88     -16.9778      2.00000
     89     -16.9656      2.00000
     90     -16.9633      2.00000
     91     -16.9559      2.00000
     92     -16.9458      2.00000
     93     -16.9409      2.00000
     94     -16.9299      2.00000
     95     -16.9127      2.00000
     96     -16.9030      2.00000
     97     -16.8854      2.00000
     98     -16.8782      2.00000
     99     -16.8716      2.00000
    100     -16.8590      2.00000
    101     -16.8461      2.00000
    102     -16.8426      2.00000
    103     -16.8315      2.00000
    104     -16.8279      2.00000
    105     -16.8183      2.00000
    106     -16.8109      2.00000
    107     -16.8024      2.00000
    108     -16.7891      2.00000
    109     -16.7811      2.00000
    110     -16.7580      2.00000
    111     -16.7492      2.00000
    112     -16.7390      2.00000
    113     -16.7177      2.00000
    114     -16.7157      2.00000
    115     -16.7137      2.00000
    116     -16.7080      2.00000
    117     -16.6938      2.00000
    118     -16.6914      2.00000
    119     -16.6744      2.00000
    120     -16.6616      2.00000
    121     -16.6469      2.00000
    122     -16.6335      2.00000
    123     -16.6134      2.00000
    124     -16.6081      2.00000
    125     -16.6022      2.00000
    126     -16.5897      2.00000
    127     -16.5798      2.00000
    128     -16.5763      2.00000
    129     -16.5561      2.00000
    130     -16.5542      2.00000
    131     -16.5405      2.00000
    132     -16.5026      2.00000
    133     -16.5005      2.00000
    134     -16.4689      2.00000
    135     -16.4313      2.00000
    136     -16.4309      2.00000
    137     -16.4133      2.00000
    138     -16.3661      2.00000
    139     -16.3571      2.00000
    140     -15.7472      2.00000
    141     -15.6786      2.00000
    142     -15.6669      2.00000
    143     -15.6335      2.00000
    144     -15.5579      2.00000
    145     -15.5015      2.00000
    146     -15.4706      2.00000
    147     -15.4628      2.00000
    148     -15.4407      2.00000
    149     -15.4350      2.00000
    150     -15.4148      2.00000
    151     -15.3840      2.00000
    152     -15.3508      2.00000
    153     -15.3485      2.00000
    154     -15.3459      2.00000
    155     -15.3342      2.00000
    156     -15.3273      2.00000
    157     -15.2934      2.00000
    158     -15.2745      2.00000
    159     -15.2673      2.00000
    160     -15.2383      2.00000
    161     -15.2076      2.00000
    162     -15.1939      2.00000
    163     -15.1908      2.00000
    164     -15.1862      2.00000
    165     -15.1833      2.00000
    166     -15.1625      2.00000
    167     -15.1459      2.00000
    168     -15.1343      2.00000
    169     -15.1281      2.00000
    170     -15.1187      2.00000
    171     -15.1029      2.00000
    172     -15.1000      2.00000
    173     -15.0788      2.00000
    174     -15.0707      2.00000
    175     -15.0702      2.00000
    176     -15.0228      2.00000
    177     -15.0075      2.00000
    178     -15.0054      2.00000
    179     -14.9869      2.00000
    180     -14.9771      2.00000
    181     -14.9726      2.00000
    182     -14.9435      2.00000
    183     -14.9386      2.00000
    184     -14.9329      2.00000
    185     -14.9291      2.00000
    186     -14.9037      2.00000
    187     -14.8797      2.00000
    188     -14.8727      2.00000
    189     -14.8417      2.00000
    190     -14.8392      2.00000
    191     -14.8373      2.00000
    192     -14.7766      2.00000
    193     -14.7721      2.00000
    194     -14.7564      2.00000
    195     -14.6569      2.00000
    196     -14.6423      2.00000
    197     -14.5367      2.00000
    198     -14.4702      2.00000
    199      -6.1781      2.00000
    200      -5.4850      2.00000
    201      -5.2165      2.00000
    202      -5.1759      2.00000
    203      -5.1601      2.00000
    204      -5.1035      2.00000
    205      -5.0182      2.00000
    206      -4.9992      2.00000
    207      -4.9582      2.00000
    208      -4.9091      2.00000
    209      -4.8968      2.00000
    210      -4.8269      2.00000
    211      -4.7781      2.00000
    212      -4.7629      2.00000
    213      -4.6777      2.00000
    214      -4.6711      2.00000
    215      -4.6573      2.00000
    216      -4.6038      2.00000
    217      -4.6026      2.00000
    218      -3.3563      2.00000
    219      -3.3204      2.00000
    220      -3.2786      2.00000
    221      -3.2417      2.00000
    222      -3.1508      2.00000
    223      -3.1004      2.00000
    224      -3.0839      2.00000
    225      -3.0523      2.00000
    226      -3.0510      2.00000
    227      -2.9808      2.00000
    228      -2.9662      2.00000
    229      -2.9555      2.00000
    230      -2.9279      2.00000
    231      -2.9174      2.00000
    232      -2.8971      2.00000
    233      -2.8761      2.00000
    234      -2.8580      2.00000
    235      -2.8525      2.00000
    236      -2.8350      2.00000
    237      -2.8107      2.00000
    238      -2.7972      2.00000
    239      -2.7837      2.00000
    240      -2.7754      2.00000
    241      -2.7659      2.00000
    242      -2.7522      2.00000
    243      -2.7282      2.00000
    244      -2.7116      2.00000
    245      -2.6756      2.00000
    246      -2.6600      2.00000
    247      -2.6443      2.00000
    248      -2.6382      2.00000
    249      -2.6269      2.00000
    250      -2.6179      2.00000
    251      -2.5992      2.00000
    252      -2.5937      2.00000
    253      -2.5507      2.00000
    254      -2.5266      2.00000
    255      -2.5151      2.00000
    256      -2.5127      2.00000
    257      -2.4942      2.00000
    258      -2.4744      2.00000
    259      -2.4626      2.00000
    260      -2.4535      2.00000
    261      -2.3991      2.00000
    262      -2.3839      2.00000
    263      -2.3703      2.00000
    264      -2.3586      2.00000
    265      -2.3524      2.00000
    266      -2.3216      2.00000
    267      -2.3068      2.00000
    268      -2.2941      2.00000
    269      -2.2873      2.00000
    270      -2.2091      2.00000
    271      -2.2041      2.00000
    272      -2.1987      2.00000
    273      -2.1784      2.00000
    274      -2.1748      2.00000
    275      -2.1727      2.00000
    276      -1.9460      2.00000
    277      -1.6395      2.00000
    278      -1.3342      2.00000
    279      -1.2538      2.00000
    280      -1.2391      2.00000
    281      -1.0777      2.00000
    282      -1.0618      2.00000
    283      -1.0093      2.00000
    284      -0.9558      2.00000
    285      -0.9201      2.00000
    286      -0.9150      2.00000
    287      -0.8840      2.00000
    288      -0.8655      2.00000
    289      -0.8505      2.00000
    290      -0.8259      2.00000
    291      -0.7612      2.00000
    292      -0.7503      2.00000
    293      -0.7174      2.00000
    294      -0.7125      2.00000
    295      -0.6753      2.00000
    296      -0.6498      2.00000
    297      -0.6423      2.00000
    298      -0.6263      2.00000
    299      -0.6085      2.00000
    300      -0.5884      2.00000
    301      -0.5740      2.00000
    302      -0.5649      2.00000
    303      -0.5541      2.00000
    304      -0.5364      2.00000
    305      -0.5185      2.00000
    306      -0.4937      2.00000
    307      -0.4550      2.00000
    308      -0.4367      2.00000
    309      -0.4127      2.00000
    310      -0.4056      2.00000
    311      -0.4013      2.00000
    312      -0.3896      2.00000
    313      -0.3857      2.00000
    314      -0.3758      2.00000
    315      -0.3704      2.00000
    316      -0.3495      2.00000
    317      -0.3213      2.00000
    318      -0.3103      2.00000
    319      -0.2947      2.00000
    320      -0.2834      2.00000
    321      -0.2688      2.00000
    322      -0.2592      2.00000
    323      -0.2308      2.00000
    324      -0.2265      2.00000
    325      -0.1933      2.00000
    326      -0.1847      2.00000
    327      -0.1362      2.00000
    328      -0.1304      2.00000
    329      -0.1202      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0962      2.00000
    333      -0.0753      2.00000
    334      -0.0621      2.00000
    335      -0.0350      2.00000
    336      -0.0068      2.00000
    337       0.0005      2.00000
    338       0.0224      2.00000
    339       0.0594      2.00000
    340       0.0709      2.00000
    341       0.0899      2.00000
    342       0.1460      2.00000
    343       0.1555      2.00000
    344       0.1632      2.00000
    345       0.1741      2.00000
    346       0.2079      2.00000
    347       0.2204      2.00000
    348       0.2279      2.00000
    349       0.2613      2.00000
    350       0.2653      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2829      2.00000
    354       0.3083      2.00000
    355       0.3605      2.00000
    356       0.3665      2.00000
    357       0.3730      2.00000
    358       0.3902      2.00000
    359       0.3999      2.00000
    360       0.4309      2.00000
    361       0.4379      2.00000
    362       0.4447      2.00000
    363       0.5062      2.00000
    364       0.5099      2.00000
    365       0.5557      2.00000
    366       0.6332      2.00000
    367       0.6361      2.00000
    368       0.7340      2.00000
    369       0.7666      2.00000
    370       0.7883      2.00000
    371       0.8870      2.00000
    372       0.9092      2.00000
    373       0.9278      2.00000
    374       0.9801      2.00000
    375       0.9985      2.00000
    376       1.0070      2.00000
    377       1.0270      2.00000
    378       1.0337      2.00000
    379       1.0631      2.00000
    380       1.0642      2.00000
    381       1.0905      2.00000
    382       1.1106      2.00000
    383       1.1335      2.00000
    384       1.1546      2.00000
    385       1.1655      2.00000
    386       1.1724      2.00000
    387       1.1881      2.00000
    388       1.1979      2.00000
    389       1.2066      2.00000
    390       1.2290      2.00000
    391       1.2482      2.00000
    392       1.2781      2.00000
    393       1.2816      2.00000
    394       1.3012      2.00000
    395       1.3053      2.00000
    396       1.3086      2.00000
    397       1.3291      2.00000
    398       1.3600      2.00000
    399       1.3967      2.00000
    400       1.4105      2.00000
    401       1.4251      2.00000
    402       1.4374      2.00000
    403       1.4466      2.00000
    404       1.4672      2.00000
    405       1.4695      2.00000
    406       1.4757      2.00000
    407       1.4965      2.00000
    408       1.5106      2.00000
    409       1.5199      2.00000
    410       1.5571      2.00000
    411       1.5643      2.00000
    412       1.5741      2.00000
    413       1.6010      2.00000
    414       1.6104      2.00000
    415       1.6196      2.00000
    416       1.6377      2.00000
    417       1.6576      2.00000
    418       1.6861      2.00000
    419       1.7043      2.00000
    420       1.7221      2.00000
    421       1.7256      2.00000
    422       1.7556      2.00000
    423       1.7614      2.00000
    424       1.8232      2.00000
    425       1.8299      2.00000
    426       1.8428      2.00000
    427       1.8980      2.00000
    428       1.8990      2.00000
    429       1.9256      2.00000
    430       1.9744      2.00000
    431       1.9812      2.00000
    432       1.9944      2.00000
    433       7.0338      0.00000
    434       7.6773      0.00000
    435       7.7384      0.00000
    436       8.1234      0.00000
    437       8.1589      0.00000
    438       8.2553      0.00000
    439       8.3497      0.00000
    440       8.4145      0.00000
    441       8.4315      0.00000
    442       8.4867      0.00000
    443       8.5138      0.00000
    444       8.5561      0.00000
    445       8.5667      0.00000
    446       8.5933      0.00000
    447       8.6101      0.00000
    448       8.6444      0.00000
    449       8.7003      0.00000
    450       8.7089      0.00000
    451       8.7349      0.00000
    452       8.7509      0.00000
    453       8.7720      0.00000
    454       8.8057      0.00000
    455       8.8402      0.00000
    456       8.8562      0.00000
    457       8.8820      0.00000
    458       8.8913      0.00000
    459       8.9224      0.00000
    460       8.9288      0.00000
    461       8.9334      0.00000
    462       8.9393      0.00000
    463       8.9643      0.00000
    464       8.9697      0.00000
    465       8.9882      0.00000
    466       8.9968      0.00000
    467       9.0316      0.00000
    468       9.0479      0.00000
    469       9.0727      0.00000
    470       9.1037      0.00000
    471       9.1327      0.00000
    472       9.1765      0.00000
    473       9.1900      0.00000
    474       9.2112      0.00000
    475       9.2153      0.00000
    476       9.2274      0.00000
    477       9.2316      0.00000
    478       9.2599      0.00000
    479       9.2716      0.00000
    480       9.2909      0.00000
    481       9.2967      0.00000
    482       9.3043      0.00000
    483       9.3133      0.00000
    484       9.3275      0.00000
    485       9.3560      0.00000
    486       9.3801      0.00000
    487       9.3875      0.00000
    488       9.4194      0.00000
    489       9.4296      0.00000
    490       9.4421      0.00000
    491       9.4627      0.00000
    492       9.4665      0.00000
    493       9.4781      0.00000
    494       9.4811      0.00000
    495       9.5051      0.00000
    496       9.5162      0.00000
    497       9.5254      0.00000
    498       9.5532      0.00000
    499       9.5607      0.00000
    500       9.5829      0.00000
    501       9.6131      0.00000
    502       9.6155      0.00000
    503       9.6238      0.00000
    504       9.6370      0.00000
    505       9.6523      0.00000
    506       9.6603      0.00000
    507       9.6753      0.00000
    508       9.6780      0.00000
    509       9.6889      0.00000
    510       9.7168      0.00000
    511       9.7202      0.00000
    512       9.7314      0.00000
    513       9.7605      0.00000
    514       9.7626      0.00000
    515       9.7793      0.00000
    516       9.7961      0.00000
    517       9.8024      0.00000
    518       9.8061      0.00000
    519       9.8290      0.00000
    520       9.8439      0.00000
    521       9.8468      0.00000
    522       9.8658      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3666      2.00000
      2     -36.2164      2.00000
      3     -36.1933      2.00000
      4     -36.1673      2.00000
      5     -36.1490      2.00000
      6     -36.0874      2.00000
      7     -36.0675      2.00000
      8     -36.0200      2.00000
      9     -35.9749      2.00000
     10     -35.9594      2.00000
     11     -35.9226      2.00000
     12     -35.8770      2.00000
     13     -35.8527      2.00000
     14     -35.8435      2.00000
     15     -35.8222      2.00000
     16     -35.8154      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6850      2.00000
     20     -35.6617      2.00000
     21     -35.6500      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5047      2.00000
     26     -35.5021      2.00000
     27     -35.4925      2.00000
     28     -35.4728      2.00000
     29     -35.4462      2.00000
     30     -35.4429      2.00000
     31     -18.6548      2.00000
     32     -18.5639      2.00000
     33     -18.4944      2.00000
     34     -18.4368      2.00000
     35     -18.3564      2.00000
     36     -18.3233      2.00000
     37     -18.2699      2.00000
     38     -18.2410      2.00000
     39     -18.2000      2.00000
     40     -18.1626      2.00000
     41     -18.1048      2.00000
     42     -18.0818      2.00000
     43     -18.0620      2.00000
     44     -18.0490      2.00000
     45     -18.0292      2.00000
     46     -18.0068      2.00000
     47     -17.9752      2.00000
     48     -17.9196      2.00000
     49     -17.8669      2.00000
     50     -17.6230      2.00000
     51     -17.5944      2.00000
     52     -17.5035      2.00000
     53     -17.4833      2.00000
     54     -17.4646      2.00000
     55     -17.4476      2.00000
     56     -17.4276      2.00000
     57     -17.3847      2.00000
     58     -17.3619      2.00000
     59     -17.3301      2.00000
     60     -17.3193      2.00000
     61     -17.3113      2.00000
     62     -17.2786      2.00000
     63     -17.2705      2.00000
     64     -17.2554      2.00000
     65     -17.2364      2.00000
     66     -17.2258      2.00000
     67     -17.2126      2.00000
     68     -17.2052      2.00000
     69     -17.1791      2.00000
     70     -17.1639      2.00000
     71     -17.1589      2.00000
     72     -17.1521      2.00000
     73     -17.1434      2.00000
     74     -17.1344      2.00000
     75     -17.1208      2.00000
     76     -17.1165      2.00000
     77     -17.1077      2.00000
     78     -17.0798      2.00000
     79     -17.0677      2.00000
     80     -17.0600      2.00000
     81     -17.0549      2.00000
     82     -17.0339      2.00000
     83     -17.0301      2.00000
     84     -17.0164      2.00000
     85     -17.0040      2.00000
     86     -16.9904      2.00000
     87     -16.9841      2.00000
     88     -16.9803      2.00000
     89     -16.9715      2.00000
     90     -16.9627      2.00000
     91     -16.9522      2.00000
     92     -16.9431      2.00000
     93     -16.9371      2.00000
     94     -16.9294      2.00000
     95     -16.9196      2.00000
     96     -16.9022      2.00000
     97     -16.8907      2.00000
     98     -16.8819      2.00000
     99     -16.8601      2.00000
    100     -16.8479      2.00000
    101     -16.8442      2.00000
    102     -16.8392      2.00000
    103     -16.8377      2.00000
    104     -16.8247      2.00000
    105     -16.8212      2.00000
    106     -16.8107      2.00000
    107     -16.8015      2.00000
    108     -16.7751      2.00000
    109     -16.7696      2.00000
    110     -16.7663      2.00000
    111     -16.7518      2.00000
    112     -16.7423      2.00000
    113     -16.7342      2.00000
    114     -16.7260      2.00000
    115     -16.7188      2.00000
    116     -16.7152      2.00000
    117     -16.7059      2.00000
    118     -16.6834      2.00000
    119     -16.6667      2.00000
    120     -16.6564      2.00000
    121     -16.6318      2.00000
    122     -16.6289      2.00000
    123     -16.6111      2.00000
    124     -16.6068      2.00000
    125     -16.6019      2.00000
    126     -16.5883      2.00000
    127     -16.5855      2.00000
    128     -16.5739      2.00000
    129     -16.5600      2.00000
    130     -16.5513      2.00000
    131     -16.5390      2.00000
    132     -16.5151      2.00000
    133     -16.4877      2.00000
    134     -16.4750      2.00000
    135     -16.4451      2.00000
    136     -16.4164      2.00000
    137     -16.3977      2.00000
    138     -16.3787      2.00000
    139     -16.3607      2.00000
    140     -15.7452      2.00000
    141     -15.6856      2.00000
    142     -15.6695      2.00000
    143     -15.5970      2.00000
    144     -15.5514      2.00000
    145     -15.5130      2.00000
    146     -15.4952      2.00000
    147     -15.4746      2.00000
    148     -15.4339      2.00000
    149     -15.4174      2.00000
    150     -15.4099      2.00000
    151     -15.3923      2.00000
    152     -15.3787      2.00000
    153     -15.3561      2.00000
    154     -15.3384      2.00000
    155     -15.3250      2.00000
    156     -15.3131      2.00000
    157     -15.2869      2.00000
    158     -15.2751      2.00000
    159     -15.2604      2.00000
    160     -15.2375      2.00000
    161     -15.2210      2.00000
    162     -15.2168      2.00000
    163     -15.2010      2.00000
    164     -15.1891      2.00000
    165     -15.1801      2.00000
    166     -15.1570      2.00000
    167     -15.1525      2.00000
    168     -15.1453      2.00000
    169     -15.1290      2.00000
    170     -15.1212      2.00000
    171     -15.0977      2.00000
    172     -15.0817      2.00000
    173     -15.0711      2.00000
    174     -15.0647      2.00000
    175     -15.0604      2.00000
    176     -15.0522      2.00000
    177     -15.0268      2.00000
    178     -15.0139      2.00000
    179     -15.0076      2.00000
    180     -14.9807      2.00000
    181     -14.9659      2.00000
    182     -14.9569      2.00000
    183     -14.9411      2.00000
    184     -14.9280      2.00000
    185     -14.9008      2.00000
    186     -14.8983      2.00000
    187     -14.8773      2.00000
    188     -14.8657      2.00000
    189     -14.8428      2.00000
    190     -14.8385      2.00000
    191     -14.8050      2.00000
    192     -14.7857      2.00000
    193     -14.7692      2.00000
    194     -14.7477      2.00000
    195     -14.6423      2.00000
    196     -14.6324      2.00000
    197     -14.5257      2.00000
    198     -14.4745      2.00000
    199      -6.1890      2.00000
    200      -5.3750      2.00000
    201      -5.2753      2.00000
    202      -5.1887      2.00000
    203      -5.1270      2.00000
    204      -5.0484      2.00000
    205      -5.0301      2.00000
    206      -5.0000      2.00000
    207      -4.9515      2.00000
    208      -4.9145      2.00000
    209      -4.9078      2.00000
    210      -4.8257      2.00000
    211      -4.8029      2.00000
    212      -4.7805      2.00000
    213      -4.7153      2.00000
    214      -4.6850      2.00000
    215      -4.6669      2.00000
    216      -4.6151      2.00000
    217      -4.5474      2.00000
    218      -3.5721      2.00000
    219      -3.4391      2.00000
    220      -3.3320      2.00000
    221      -3.2473      2.00000
    222      -3.1622      2.00000
    223      -3.1505      2.00000
    224      -3.1212      2.00000
    225      -3.1034      2.00000
    226      -3.0725      2.00000
    227      -3.0295      2.00000
    228      -3.0015      2.00000
    229      -2.9778      2.00000
    230      -2.9757      2.00000
    231      -2.9495      2.00000
    232      -2.9210      2.00000
    233      -2.9070      2.00000
    234      -2.8717      2.00000
    235      -2.8451      2.00000
    236      -2.8246      2.00000
    237      -2.8146      2.00000
    238      -2.7996      2.00000
    239      -2.7667      2.00000
    240      -2.7606      2.00000
    241      -2.7521      2.00000
    242      -2.7407      2.00000
    243      -2.7166      2.00000
    244      -2.7045      2.00000
    245      -2.6834      2.00000
    246      -2.6692      2.00000
    247      -2.6472      2.00000
    248      -2.6221      2.00000
    249      -2.6103      2.00000
    250      -2.6028      2.00000
    251      -2.5859      2.00000
    252      -2.5591      2.00000
    253      -2.5437      2.00000
    254      -2.5316      2.00000
    255      -2.5204      2.00000
    256      -2.5159      2.00000
    257      -2.4951      2.00000
    258      -2.4497      2.00000
    259      -2.4293      2.00000
    260      -2.4022      2.00000
    261      -2.3884      2.00000
    262      -2.3836      2.00000
    263      -2.3671      2.00000
    264      -2.3312      2.00000
    265      -2.3064      2.00000
    266      -2.2868      2.00000
    267      -2.2636      2.00000
    268      -2.2430      2.00000
    269      -2.2283      2.00000
    270      -2.2215      2.00000
    271      -2.1800      2.00000
    272      -2.1465      2.00000
    273      -2.1258      2.00000
    274      -2.0994      2.00000
    275      -2.0666      2.00000
    276      -1.9460      2.00000
    277      -1.6333      2.00000
    278      -1.3068      2.00000
    279      -1.1949      2.00000
    280      -1.0786      2.00000
    281      -1.0654      2.00000
    282      -1.0150      2.00000
    283      -0.9712      2.00000
    284      -0.9438      2.00000
    285      -0.9163      2.00000
    286      -0.8670      2.00000
    287      -0.8255      2.00000
    288      -0.8102      2.00000
    289      -0.8077      2.00000
    290      -0.7739      2.00000
    291      -0.7684      2.00000
    292      -0.7421      2.00000
    293      -0.7169      2.00000
    294      -0.7109      2.00000
    295      -0.6759      2.00000
    296      -0.6632      2.00000
    297      -0.6575      2.00000
    298      -0.6307      2.00000
    299      -0.6149      2.00000
    300      -0.6028      2.00000
    301      -0.5887      2.00000
    302      -0.5743      2.00000
    303      -0.5540      2.00000
    304      -0.5279      2.00000
    305      -0.5119      2.00000
    306      -0.4886      2.00000
    307      -0.4834      2.00000
    308      -0.4542      2.00000
    309      -0.4458      2.00000
    310      -0.4228      2.00000
    311      -0.3959      2.00000
    312      -0.3949      2.00000
    313      -0.3690      2.00000
    314      -0.3660      2.00000
    315      -0.3549      2.00000
    316      -0.3294      2.00000
    317      -0.3211      2.00000
    318      -0.3148      2.00000
    319      -0.3054      2.00000
    320      -0.2953      2.00000
    321      -0.2626      2.00000
    322      -0.2442      2.00000
    323      -0.2365      2.00000
    324      -0.2271      2.00000
    325      -0.2177      2.00000
    326      -0.2050      2.00000
    327      -0.1792      2.00000
    328      -0.1587      2.00000
    329      -0.1513      2.00000
    330      -0.1333      2.00000
    331      -0.1268      2.00000
    332      -0.1060      2.00000
    333      -0.0747      2.00000
    334      -0.0607      2.00000
    335      -0.0516      2.00000
    336      -0.0172      2.00000
    337       0.0040      2.00000
    338       0.0124      2.00000
    339       0.0330      2.00000
    340       0.0424      2.00000
    341       0.0528      2.00000
    342       0.0801      2.00000
    343       0.0931      2.00000
    344       0.1122      2.00000
    345       0.1520      2.00000
    346       0.1562      2.00000
    347       0.1960      2.00000
    348       0.2049      2.00000
    349       0.2175      2.00000
    350       0.2306      2.00000
    351       0.2474      2.00000
    352       0.2762      2.00000
    353       0.2911      2.00000
    354       0.3218      2.00000
    355       0.3272      2.00000
    356       0.3699      2.00000
    357       0.4045      2.00000
    358       0.4138      2.00000
    359       0.4463      2.00000
    360       0.4604      2.00000
    361       0.4760      2.00000
    362       0.5138      2.00000
    363       0.5349      2.00000
    364       0.5715      2.00000
    365       0.6210      2.00000
    366       0.6715      2.00000
    367       0.6900      2.00000
    368       0.7058      2.00000
    369       0.7132      2.00000
    370       0.7400      2.00000
    371       0.8228      2.00000
    372       0.9005      2.00000
    373       0.9162      2.00000
    374       0.9529      2.00000
    375       0.9815      2.00000
    376       0.9849      2.00000
    377       1.0448      2.00000
    378       1.0642      2.00000
    379       1.0670      2.00000
    380       1.0880      2.00000
    381       1.1117      2.00000
    382       1.1211      2.00000
    383       1.1337      2.00000
    384       1.1689      2.00000
    385       1.1951      2.00000
    386       1.2119      2.00000
    387       1.2172      2.00000
    388       1.2355      2.00000
    389       1.2476      2.00000
    390       1.2626      2.00000
    391       1.2706      2.00000
    392       1.2817      2.00000
    393       1.2948      2.00000
    394       1.3163      2.00000
    395       1.3193      2.00000
    396       1.3266      2.00000
    397       1.3475      2.00000
    398       1.3679      2.00000
    399       1.3923      2.00000
    400       1.4021      2.00000
    401       1.4074      2.00000
    402       1.4227      2.00000
    403       1.4403      2.00000
    404       1.4513      2.00000
    405       1.4591      2.00000
    406       1.4595      2.00000
    407       1.4836      2.00000
    408       1.4985      2.00000
    409       1.5061      2.00000
    410       1.5150      2.00000
    411       1.5548      2.00000
    412       1.5592      2.00000
    413       1.5811      2.00000
    414       1.5843      2.00000
    415       1.5996      2.00000
    416       1.6140      2.00000
    417       1.6236      2.00000
    418       1.6436      2.00000
    419       1.6766      2.00000
    420       1.7063      2.00000
    421       1.7221      2.00000
    422       1.7413      2.00000
    423       1.7463      2.00000
    424       1.7593      2.00000
    425       1.7664      2.00000
    426       1.7977      2.00000
    427       1.8284      2.00000
    428       1.8818      2.00000
    429       1.9216      2.00000
    430       1.9320      2.00000
    431       1.9941      2.00000
    432       2.0283      2.00000
    433       7.6173      0.00000
    434       7.9591      0.00000
    435       8.0490      0.00000
    436       8.1098      0.00000
    437       8.1938      0.00000
    438       8.2192      0.00000
    439       8.2927      0.00000
    440       8.3905      0.00000
    441       8.4114      0.00000
    442       8.4526      0.00000
    443       8.4780      0.00000
    444       8.5158      0.00000
    445       8.5426      0.00000
    446       8.5971      0.00000
    447       8.6067      0.00000
    448       8.6465      0.00000
    449       8.6521      0.00000
    450       8.6723      0.00000
    451       8.7021      0.00000
    452       8.7521      0.00000
    453       8.7708      0.00000
    454       8.8009      0.00000
    455       8.8055      0.00000
    456       8.8218      0.00000
    457       8.8487      0.00000
    458       8.8640      0.00000
    459       8.8858      0.00000
    460       8.9170      0.00000
    461       8.9212      0.00000
    462       8.9683      0.00000
    463       8.9870      0.00000
    464       9.0013      0.00000
    465       9.0171      0.00000
    466       9.0539      0.00000
    467       9.0775      0.00000
    468       9.0878      0.00000
    469       9.1095      0.00000
    470       9.1215      0.00000
    471       9.1487      0.00000
    472       9.1524      0.00000
    473       9.1599      0.00000
    474       9.1713      0.00000
    475       9.2019      0.00000
    476       9.2122      0.00000
    477       9.2424      0.00000
    478       9.2525      0.00000
    479       9.2627      0.00000
    480       9.2782      0.00000
    481       9.2879      0.00000
    482       9.2906      0.00000
    483       9.3065      0.00000
    484       9.3273      0.00000
    485       9.3439      0.00000
    486       9.3587      0.00000
    487       9.3623      0.00000
    488       9.3807      0.00000
    489       9.3900      0.00000
    490       9.4078      0.00000
    491       9.4297      0.00000
    492       9.4373      0.00000
    493       9.4458      0.00000
    494       9.4646      0.00000
    495       9.4973      0.00000
    496       9.5019      0.00000
    497       9.5200      0.00000
    498       9.5375      0.00000
    499       9.5440      0.00000
    500       9.5667      0.00000
    501       9.5765      0.00000
    502       9.5842      0.00000
    503       9.5941      0.00000
    504       9.5972      0.00000
    505       9.6154      0.00000
    506       9.6313      0.00000
    507       9.6473      0.00000
    508       9.6595      0.00000
    509       9.6696      0.00000
    510       9.6768      0.00000
    511       9.6921      0.00000
    512       9.7028      0.00000
    513       9.7118      0.00000
    514       9.7377      0.00000
    515       9.7489      0.00000
    516       9.7603      0.00000
    517       9.7920      0.00000
    518       9.8099      0.00000
    519       9.8184      0.00000
    520       9.8321      0.00000
    521       9.8500      0.00000
    522       9.8675      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3666      2.00000
      2     -36.2164      2.00000
      3     -36.1933      2.00000
      4     -36.1673      2.00000
      5     -36.1490      2.00000
      6     -36.0874      2.00000
      7     -36.0675      2.00000
      8     -36.0200      2.00000
      9     -35.9749      2.00000
     10     -35.9593      2.00000
     11     -35.9226      2.00000
     12     -35.8770      2.00000
     13     -35.8527      2.00000
     14     -35.8434      2.00000
     15     -35.8222      2.00000
     16     -35.8154      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6850      2.00000
     20     -35.6617      2.00000
     21     -35.6500      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5047      2.00000
     26     -35.5021      2.00000
     27     -35.4925      2.00000
     28     -35.4728      2.00000
     29     -35.4462      2.00000
     30     -35.4429      2.00000
     31     -18.6513      2.00000
     32     -18.5349      2.00000
     33     -18.5272      2.00000
     34     -18.4256      2.00000
     35     -18.3796      2.00000
     36     -18.3194      2.00000
     37     -18.2579      2.00000
     38     -18.2507      2.00000
     39     -18.1977      2.00000
     40     -18.1688      2.00000
     41     -18.0956      2.00000
     42     -18.0837      2.00000
     43     -18.0598      2.00000
     44     -18.0560      2.00000
     45     -18.0292      2.00000
     46     -18.0030      2.00000
     47     -17.9762      2.00000
     48     -17.9277      2.00000
     49     -17.8652      2.00000
     50     -17.6039      2.00000
     51     -17.5732      2.00000
     52     -17.5171      2.00000
     53     -17.4973      2.00000
     54     -17.4435      2.00000
     55     -17.4228      2.00000
     56     -17.4133      2.00000
     57     -17.4069      2.00000
     58     -17.3620      2.00000
     59     -17.3559      2.00000
     60     -17.3275      2.00000
     61     -17.3176      2.00000
     62     -17.2948      2.00000
     63     -17.2648      2.00000
     64     -17.2539      2.00000
     65     -17.2377      2.00000
     66     -17.2217      2.00000
     67     -17.2149      2.00000
     68     -17.2066      2.00000
     69     -17.1985      2.00000
     70     -17.1640      2.00000
     71     -17.1530      2.00000
     72     -17.1430      2.00000
     73     -17.1354      2.00000
     74     -17.1226      2.00000
     75     -17.1202      2.00000
     76     -17.1108      2.00000
     77     -17.0959      2.00000
     78     -17.0907      2.00000
     79     -17.0768      2.00000
     80     -17.0673      2.00000
     81     -17.0449      2.00000
     82     -17.0390      2.00000
     83     -17.0315      2.00000
     84     -17.0195      2.00000
     85     -17.0054      2.00000
     86     -17.0003      2.00000
     87     -16.9920      2.00000
     88     -16.9803      2.00000
     89     -16.9680      2.00000
     90     -16.9639      2.00000
     91     -16.9483      2.00000
     92     -16.9464      2.00000
     93     -16.9339      2.00000
     94     -16.9255      2.00000
     95     -16.9140      2.00000
     96     -16.8955      2.00000
     97     -16.8914      2.00000
     98     -16.8854      2.00000
     99     -16.8733      2.00000
    100     -16.8536      2.00000
    101     -16.8450      2.00000
    102     -16.8421      2.00000
    103     -16.8369      2.00000
    104     -16.8275      2.00000
    105     -16.8170      2.00000
    106     -16.8110      2.00000
    107     -16.7970      2.00000
    108     -16.7732      2.00000
    109     -16.7670      2.00000
    110     -16.7537      2.00000
    111     -16.7488      2.00000
    112     -16.7431      2.00000
    113     -16.7331      2.00000
    114     -16.7214      2.00000
    115     -16.7153      2.00000
    116     -16.7100      2.00000
    117     -16.7041      2.00000
    118     -16.6945      2.00000
    119     -16.6769      2.00000
    120     -16.6529      2.00000
    121     -16.6398      2.00000
    122     -16.6279      2.00000
    123     -16.6161      2.00000
    124     -16.6055      2.00000
    125     -16.5961      2.00000
    126     -16.5920      2.00000
    127     -16.5853      2.00000
    128     -16.5681      2.00000
    129     -16.5556      2.00000
    130     -16.5531      2.00000
    131     -16.5368      2.00000
    132     -16.5142      2.00000
    133     -16.4935      2.00000
    134     -16.4709      2.00000
    135     -16.4434      2.00000
    136     -16.4105      2.00000
    137     -16.3998      2.00000
    138     -16.3852      2.00000
    139     -16.3556      2.00000
    140     -15.7265      2.00000
    141     -15.6771      2.00000
    142     -15.6630      2.00000
    143     -15.6078      2.00000
    144     -15.5532      2.00000
    145     -15.5070      2.00000
    146     -15.4917      2.00000
    147     -15.4863      2.00000
    148     -15.4498      2.00000
    149     -15.4333      2.00000
    150     -15.4253      2.00000
    151     -15.3865      2.00000
    152     -15.3637      2.00000
    153     -15.3579      2.00000
    154     -15.3440      2.00000
    155     -15.3354      2.00000
    156     -15.3146      2.00000
    157     -15.2838      2.00000
    158     -15.2771      2.00000
    159     -15.2622      2.00000
    160     -15.2296      2.00000
    161     -15.2156      2.00000
    162     -15.2126      2.00000
    163     -15.1938      2.00000
    164     -15.1880      2.00000
    165     -15.1842      2.00000
    166     -15.1619      2.00000
    167     -15.1538      2.00000
    168     -15.1443      2.00000
    169     -15.1235      2.00000
    170     -15.1167      2.00000
    171     -15.1075      2.00000
    172     -15.0852      2.00000
    173     -15.0672      2.00000
    174     -15.0632      2.00000
    175     -15.0576      2.00000
    176     -15.0562      2.00000
    177     -15.0168      2.00000
    178     -15.0154      2.00000
    179     -15.0074      2.00000
    180     -14.9774      2.00000
    181     -14.9671      2.00000
    182     -14.9543      2.00000
    183     -14.9439      2.00000
    184     -14.9221      2.00000
    185     -14.9036      2.00000
    186     -14.9024      2.00000
    187     -14.8799      2.00000
    188     -14.8611      2.00000
    189     -14.8475      2.00000
    190     -14.8403      2.00000
    191     -14.8032      2.00000
    192     -14.7821      2.00000
    193     -14.7731      2.00000
    194     -14.7456      2.00000
    195     -14.6426      2.00000
    196     -14.6329      2.00000
    197     -14.5259      2.00000
    198     -14.4746      2.00000
    199      -6.1864      2.00000
    200      -5.3644      2.00000
    201      -5.2755      2.00000
    202      -5.2081      2.00000
    203      -5.1315      2.00000
    204      -5.0459      2.00000
    205      -5.0199      2.00000
    206      -4.9988      2.00000
    207      -4.9458      2.00000
    208      -4.9202      2.00000
    209      -4.9106      2.00000
    210      -4.8187      2.00000
    211      -4.8029      2.00000
    212      -4.7809      2.00000
    213      -4.7090      2.00000
    214      -4.6877      2.00000
    215      -4.6689      2.00000
    216      -4.6179      2.00000
    217      -4.5489      2.00000
    218      -3.5571      2.00000
    219      -3.4044      2.00000
    220      -3.2924      2.00000
    221      -3.2535      2.00000
    222      -3.1911      2.00000
    223      -3.1510      2.00000
    224      -3.1331      2.00000
    225      -3.1096      2.00000
    226      -3.0713      2.00000
    227      -3.0372      2.00000
    228      -3.0100      2.00000
    229      -2.9780      2.00000
    230      -2.9684      2.00000
    231      -2.9657      2.00000
    232      -2.9540      2.00000
    233      -2.9167      2.00000
    234      -2.8852      2.00000
    235      -2.8778      2.00000
    236      -2.8329      2.00000
    237      -2.8079      2.00000
    238      -2.7945      2.00000
    239      -2.7687      2.00000
    240      -2.7578      2.00000
    241      -2.7404      2.00000
    242      -2.7225      2.00000
    243      -2.7150      2.00000
    244      -2.7057      2.00000
    245      -2.6885      2.00000
    246      -2.6824      2.00000
    247      -2.6610      2.00000
    248      -2.6399      2.00000
    249      -2.6292      2.00000
    250      -2.5991      2.00000
    251      -2.5832      2.00000
    252      -2.5516      2.00000
    253      -2.5383      2.00000
    254      -2.5307      2.00000
    255      -2.5075      2.00000
    256      -2.4968      2.00000
    257      -2.4858      2.00000
    258      -2.4524      2.00000
    259      -2.4199      2.00000
    260      -2.4028      2.00000
    261      -2.3882      2.00000
    262      -2.3697      2.00000
    263      -2.3637      2.00000
    264      -2.3333      2.00000
    265      -2.2951      2.00000
    266      -2.2829      2.00000
    267      -2.2741      2.00000
    268      -2.2358      2.00000
    269      -2.2261      2.00000
    270      -2.2166      2.00000
    271      -2.1742      2.00000
    272      -2.1464      2.00000
    273      -2.1235      2.00000
    274      -2.1017      2.00000
    275      -2.0668      2.00000
    276      -1.9464      2.00000
    277      -1.6333      2.00000
    278      -1.2358      2.00000
    279      -1.1880      2.00000
    280      -1.1067      2.00000
    281      -1.0815      2.00000
    282      -1.0213      2.00000
    283      -0.9639      2.00000
    284      -0.9454      2.00000
    285      -0.9229      2.00000
    286      -0.8654      2.00000
    287      -0.8474      2.00000
    288      -0.8165      2.00000
    289      -0.8093      2.00000
    290      -0.7871      2.00000
    291      -0.7662      2.00000
    292      -0.7353      2.00000
    293      -0.7210      2.00000
    294      -0.7085      2.00000
    295      -0.6931      2.00000
    296      -0.6814      2.00000
    297      -0.6435      2.00000
    298      -0.6199      2.00000
    299      -0.6183      2.00000
    300      -0.6042      2.00000
    301      -0.5765      2.00000
    302      -0.5649      2.00000
    303      -0.5553      2.00000
    304      -0.5287      2.00000
    305      -0.5250      2.00000
    306      -0.4883      2.00000
    307      -0.4692      2.00000
    308      -0.4652      2.00000
    309      -0.4575      2.00000
    310      -0.4307      2.00000
    311      -0.4113      2.00000
    312      -0.4026      2.00000
    313      -0.3673      2.00000
    314      -0.3632      2.00000
    315      -0.3508      2.00000
    316      -0.3332      2.00000
    317      -0.3230      2.00000
    318      -0.3150      2.00000
    319      -0.2976      2.00000
    320      -0.2785      2.00000
    321      -0.2751      2.00000
    322      -0.2442      2.00000
    323      -0.2416      2.00000
    324      -0.2384      2.00000
    325      -0.2171      2.00000
    326      -0.2058      2.00000
    327      -0.1729      2.00000
    328      -0.1551      2.00000
    329      -0.1377      2.00000
    330      -0.1367      2.00000
    331      -0.1315      2.00000
    332      -0.1151      2.00000
    333      -0.0723      2.00000
    334      -0.0591      2.00000
    335      -0.0351      2.00000
    336      -0.0209      2.00000
    337      -0.0041      2.00000
    338       0.0004      2.00000
    339       0.0270      2.00000
    340       0.0415      2.00000
    341       0.0626      2.00000
    342       0.0760      2.00000
    343       0.0887      2.00000
    344       0.1273      2.00000
    345       0.1580      2.00000
    346       0.1742      2.00000
    347       0.1778      2.00000
    348       0.2060      2.00000
    349       0.2234      2.00000
    350       0.2382      2.00000
    351       0.2543      2.00000
    352       0.2729      2.00000
    353       0.3017      2.00000
    354       0.3197      2.00000
    355       0.3305      2.00000
    356       0.3658      2.00000
    357       0.3917      2.00000
    358       0.4158      2.00000
    359       0.4390      2.00000
    360       0.4617      2.00000
    361       0.4829      2.00000
    362       0.5079      2.00000
    363       0.5320      2.00000
    364       0.5676      2.00000
    365       0.6233      2.00000
    366       0.6745      2.00000
    367       0.6852      2.00000
    368       0.7054      2.00000
    369       0.7086      2.00000
    370       0.7696      2.00000
    371       0.8244      2.00000
    372       0.8781      2.00000
    373       0.9257      2.00000
    374       0.9627      2.00000
    375       0.9927      2.00000
    376       1.0120      2.00000
    377       1.0446      2.00000
    378       1.0593      2.00000
    379       1.0797      2.00000
    380       1.0862      2.00000
    381       1.1163      2.00000
    382       1.1199      2.00000
    383       1.1369      2.00000
    384       1.1631      2.00000
    385       1.1871      2.00000
    386       1.1960      2.00000
    387       1.2154      2.00000
    388       1.2347      2.00000
    389       1.2570      2.00000
    390       1.2616      2.00000
    391       1.2735      2.00000
    392       1.2843      2.00000
    393       1.2910      2.00000
    394       1.3144      2.00000
    395       1.3270      2.00000
    396       1.3373      2.00000
    397       1.3572      2.00000
    398       1.3716      2.00000
    399       1.3968      2.00000
    400       1.3998      2.00000
    401       1.4080      2.00000
    402       1.4196      2.00000
    403       1.4319      2.00000
    404       1.4421      2.00000
    405       1.4623      2.00000
    406       1.4727      2.00000
    407       1.4769      2.00000
    408       1.4856      2.00000
    409       1.4952      2.00000
    410       1.5032      2.00000
    411       1.5436      2.00000
    412       1.5543      2.00000
    413       1.5720      2.00000
    414       1.5836      2.00000
    415       1.5983      2.00000
    416       1.6161      2.00000
    417       1.6270      2.00000
    418       1.6689      2.00000
    419       1.6772      2.00000
    420       1.7119      2.00000
    421       1.7278      2.00000
    422       1.7316      2.00000
    423       1.7433      2.00000
    424       1.7565      2.00000
    425       1.7723      2.00000
    426       1.7988      2.00000
    427       1.8282      2.00000
    428       1.8834      2.00000
    429       1.9162      2.00000
    430       1.9346      2.00000
    431       1.9963      2.00000
    432       2.0288      2.00000
    433       7.6416      0.00000
    434       7.9544      0.00000
    435       8.0709      0.00000
    436       8.1189      0.00000
    437       8.1631      0.00000
    438       8.1962      0.00000
    439       8.3059      0.00000
    440       8.3938      0.00000
    441       8.4006      0.00000
    442       8.4383      0.00000
    443       8.4686      0.00000
    444       8.4910      0.00000
    445       8.5247      0.00000
    446       8.5716      0.00000
    447       8.6096      0.00000
    448       8.6160      0.00000
    449       8.6474      0.00000
    450       8.7065      0.00000
    451       8.7373      0.00000
    452       8.7735      0.00000
    453       8.7865      0.00000
    454       8.8004      0.00000
    455       8.8142      0.00000
    456       8.8318      0.00000
    457       8.8551      0.00000
    458       8.9019      0.00000
    459       8.9148      0.00000
    460       8.9178      0.00000
    461       8.9472      0.00000
    462       8.9542      0.00000
    463       8.9778      0.00000
    464       8.9897      0.00000
    465       9.0286      0.00000
    466       9.0447      0.00000
    467       9.0702      0.00000
    468       9.0781      0.00000
    469       9.1029      0.00000
    470       9.1159      0.00000
    471       9.1248      0.00000
    472       9.1398      0.00000
    473       9.1601      0.00000
    474       9.1806      0.00000
    475       9.1941      0.00000
    476       9.2046      0.00000
    477       9.2389      0.00000
    478       9.2432      0.00000
    479       9.2552      0.00000
    480       9.2823      0.00000
    481       9.2861      0.00000
    482       9.2973      0.00000
    483       9.3152      0.00000
    484       9.3312      0.00000
    485       9.3390      0.00000
    486       9.3458      0.00000
    487       9.3595      0.00000
    488       9.3762      0.00000
    489       9.3837      0.00000
    490       9.4053      0.00000
    491       9.4271      0.00000
    492       9.4502      0.00000
    493       9.4590      0.00000
    494       9.4674      0.00000
    495       9.4833      0.00000
    496       9.5014      0.00000
    497       9.5150      0.00000
    498       9.5264      0.00000
    499       9.5432      0.00000
    500       9.5504      0.00000
    501       9.5713      0.00000
    502       9.5809      0.00000
    503       9.5864      0.00000
    504       9.5958      0.00000
    505       9.6131      0.00000
    506       9.6231      0.00000
    507       9.6415      0.00000
    508       9.6523      0.00000
    509       9.6532      0.00000
    510       9.6743      0.00000
    511       9.6841      0.00000
    512       9.6946      0.00000
    513       9.7137      0.00000
    514       9.7328      0.00000
    515       9.7562      0.00000
    516       9.7741      0.00000
    517       9.7900      0.00000
    518       9.7932      0.00000
    519       9.8018      0.00000
    520       9.8363      0.00000
    521       9.8524      0.00000
    522       9.8556      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3666      2.00000
      2     -36.2164      2.00000
      3     -36.1933      2.00000
      4     -36.1673      2.00000
      5     -36.1490      2.00000
      6     -36.0874      2.00000
      7     -36.0675      2.00000
      8     -36.0200      2.00000
      9     -35.9749      2.00000
     10     -35.9594      2.00000
     11     -35.9226      2.00000
     12     -35.8770      2.00000
     13     -35.8527      2.00000
     14     -35.8434      2.00000
     15     -35.8222      2.00000
     16     -35.8154      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6850      2.00000
     20     -35.6617      2.00000
     21     -35.6500      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5047      2.00000
     26     -35.5021      2.00000
     27     -35.4925      2.00000
     28     -35.4728      2.00000
     29     -35.4462      2.00000
     30     -35.4429      2.00000
     31     -18.6408      2.00000
     32     -18.5425      2.00000
     33     -18.5188      2.00000
     34     -18.4411      2.00000
     35     -18.3488      2.00000
     36     -18.3207      2.00000
     37     -18.2699      2.00000
     38     -18.2399      2.00000
     39     -18.2015      2.00000
     40     -18.1707      2.00000
     41     -18.1097      2.00000
     42     -18.0847      2.00000
     43     -18.0825      2.00000
     44     -18.0612      2.00000
     45     -18.0299      2.00000
     46     -18.0007      2.00000
     47     -17.9810      2.00000
     48     -17.9272      2.00000
     49     -17.8631      2.00000
     50     -17.6214      2.00000
     51     -17.5416      2.00000
     52     -17.5048      2.00000
     53     -17.4923      2.00000
     54     -17.4807      2.00000
     55     -17.4507      2.00000
     56     -17.3913      2.00000
     57     -17.3718      2.00000
     58     -17.3450      2.00000
     59     -17.3335      2.00000
     60     -17.3225      2.00000
     61     -17.3037      2.00000
     62     -17.2921      2.00000
     63     -17.2795      2.00000
     64     -17.2684      2.00000
     65     -17.2442      2.00000
     66     -17.2360      2.00000
     67     -17.2135      2.00000
     68     -17.2083      2.00000
     69     -17.1946      2.00000
     70     -17.1717      2.00000
     71     -17.1654      2.00000
     72     -17.1439      2.00000
     73     -17.1346      2.00000
     74     -17.1262      2.00000
     75     -17.1128      2.00000
     76     -17.1124      2.00000
     77     -17.0976      2.00000
     78     -17.0779      2.00000
     79     -17.0733      2.00000
     80     -17.0604      2.00000
     81     -17.0527      2.00000
     82     -17.0398      2.00000
     83     -17.0368      2.00000
     84     -17.0180      2.00000
     85     -17.0105      2.00000
     86     -16.9927      2.00000
     87     -16.9853      2.00000
     88     -16.9769      2.00000
     89     -16.9687      2.00000
     90     -16.9621      2.00000
     91     -16.9584      2.00000
     92     -16.9453      2.00000
     93     -16.9401      2.00000
     94     -16.9235      2.00000
     95     -16.9095      2.00000
     96     -16.9005      2.00000
     97     -16.8882      2.00000
     98     -16.8840      2.00000
     99     -16.8721      2.00000
    100     -16.8626      2.00000
    101     -16.8508      2.00000
    102     -16.8439      2.00000
    103     -16.8321      2.00000
    104     -16.8265      2.00000
    105     -16.8205      2.00000
    106     -16.8147      2.00000
    107     -16.7873      2.00000
    108     -16.7746      2.00000
    109     -16.7653      2.00000
    110     -16.7571      2.00000
    111     -16.7456      2.00000
    112     -16.7435      2.00000
    113     -16.7301      2.00000
    114     -16.7221      2.00000
    115     -16.7170      2.00000
    116     -16.7142      2.00000
    117     -16.7088      2.00000
    118     -16.6893      2.00000
    119     -16.6705      2.00000
    120     -16.6418      2.00000
    121     -16.6400      2.00000
    122     -16.6312      2.00000
    123     -16.6175      2.00000
    124     -16.6082      2.00000
    125     -16.5993      2.00000
    126     -16.5879      2.00000
    127     -16.5863      2.00000
    128     -16.5754      2.00000
    129     -16.5534      2.00000
    130     -16.5492      2.00000
    131     -16.5403      2.00000
    132     -16.5175      2.00000
    133     -16.4876      2.00000
    134     -16.4691      2.00000
    135     -16.4488      2.00000
    136     -16.4128      2.00000
    137     -16.3994      2.00000
    138     -16.3810      2.00000
    139     -16.3574      2.00000
    140     -15.7550      2.00000
    141     -15.6755      2.00000
    142     -15.6387      2.00000
    143     -15.5993      2.00000
    144     -15.5559      2.00000
    145     -15.5080      2.00000
    146     -15.4931      2.00000
    147     -15.4831      2.00000
    148     -15.4574      2.00000
    149     -15.4372      2.00000
    150     -15.4042      2.00000
    151     -15.3797      2.00000
    152     -15.3610      2.00000
    153     -15.3482      2.00000
    154     -15.3431      2.00000
    155     -15.3369      2.00000
    156     -15.3151      2.00000
    157     -15.2885      2.00000
    158     -15.2707      2.00000
    159     -15.2597      2.00000
    160     -15.2435      2.00000
    161     -15.2274      2.00000
    162     -15.2136      2.00000
    163     -15.1936      2.00000
    164     -15.1911      2.00000
    165     -15.1862      2.00000
    166     -15.1593      2.00000
    167     -15.1488      2.00000
    168     -15.1452      2.00000
    169     -15.1345      2.00000
    170     -15.1237      2.00000
    171     -15.0970      2.00000
    172     -15.0856      2.00000
    173     -15.0733      2.00000
    174     -15.0616      2.00000
    175     -15.0560      2.00000
    176     -15.0541      2.00000
    177     -15.0212      2.00000
    178     -15.0166      2.00000
    179     -15.0113      2.00000
    180     -14.9772      2.00000
    181     -14.9720      2.00000
    182     -14.9523      2.00000
    183     -14.9380      2.00000
    184     -14.9274      2.00000
    185     -14.9004      2.00000
    186     -14.8968      2.00000
    187     -14.8847      2.00000
    188     -14.8644      2.00000
    189     -14.8425      2.00000
    190     -14.8395      2.00000
    191     -14.8057      2.00000
    192     -14.7806      2.00000
    193     -14.7734      2.00000
    194     -14.7469      2.00000
    195     -14.6417      2.00000
    196     -14.6324      2.00000
    197     -14.5256      2.00000
    198     -14.4746      2.00000
    199      -6.1794      2.00000
    200      -5.3937      2.00000
    201      -5.2690      2.00000
    202      -5.1751      2.00000
    203      -5.1444      2.00000
    204      -5.0431      2.00000
    205      -5.0163      2.00000
    206      -5.0055      2.00000
    207      -4.9494      2.00000
    208      -4.9210      2.00000
    209      -4.9071      2.00000
    210      -4.8220      2.00000
    211      -4.7953      2.00000
    212      -4.7915      2.00000
    213      -4.7081      2.00000
    214      -4.6909      2.00000
    215      -4.6644      2.00000
    216      -4.6154      2.00000
    217      -4.5484      2.00000
    218      -3.5225      2.00000
    219      -3.3809      2.00000
    220      -3.3026      2.00000
    221      -3.2561      2.00000
    222      -3.1816      2.00000
    223      -3.1508      2.00000
    224      -3.1116      2.00000
    225      -3.0910      2.00000
    226      -3.0670      2.00000
    227      -3.0358      2.00000
    228      -3.0128      2.00000
    229      -2.9978      2.00000
    230      -2.9834      2.00000
    231      -2.9782      2.00000
    232      -2.9503      2.00000
    233      -2.9263      2.00000
    234      -2.8768      2.00000
    235      -2.8609      2.00000
    236      -2.8173      2.00000
    237      -2.8075      2.00000
    238      -2.7734      2.00000
    239      -2.7598      2.00000
    240      -2.7545      2.00000
    241      -2.7413      2.00000
    242      -2.7288      2.00000
    243      -2.7228      2.00000
    244      -2.6940      2.00000
    245      -2.6849      2.00000
    246      -2.6789      2.00000
    247      -2.6512      2.00000
    248      -2.6401      2.00000
    249      -2.6230      2.00000
    250      -2.5932      2.00000
    251      -2.5888      2.00000
    252      -2.5812      2.00000
    253      -2.5509      2.00000
    254      -2.5315      2.00000
    255      -2.5266      2.00000
    256      -2.5130      2.00000
    257      -2.4881      2.00000
    258      -2.4496      2.00000
    259      -2.4292      2.00000
    260      -2.4231      2.00000
    261      -2.4053      2.00000
    262      -2.3854      2.00000
    263      -2.3655      2.00000
    264      -2.3359      2.00000
    265      -2.3240      2.00000
    266      -2.2855      2.00000
    267      -2.2737      2.00000
    268      -2.2456      2.00000
    269      -2.2211      2.00000
    270      -2.2168      2.00000
    271      -2.1788      2.00000
    272      -2.1464      2.00000
    273      -2.1268      2.00000
    274      -2.0971      2.00000
    275      -2.0625      2.00000
    276      -1.9479      2.00000
    277      -1.6329      2.00000
    278      -1.3535      2.00000
    279      -1.2035      2.00000
    280      -1.0922      2.00000
    281      -1.0441      2.00000
    282      -1.0130      2.00000
    283      -0.9825      2.00000
    284      -0.9359      2.00000
    285      -0.9134      2.00000
    286      -0.8552      2.00000
    287      -0.8270      2.00000
    288      -0.8196      2.00000
    289      -0.7927      2.00000
    290      -0.7738      2.00000
    291      -0.7539      2.00000
    292      -0.7386      2.00000
    293      -0.7252      2.00000
    294      -0.7023      2.00000
    295      -0.6836      2.00000
    296      -0.6693      2.00000
    297      -0.6460      2.00000
    298      -0.6410      2.00000
    299      -0.6205      2.00000
    300      -0.6028      2.00000
    301      -0.5988      2.00000
    302      -0.5816      2.00000
    303      -0.5536      2.00000
    304      -0.5354      2.00000
    305      -0.5067      2.00000
    306      -0.4943      2.00000
    307      -0.4707      2.00000
    308      -0.4580      2.00000
    309      -0.4447      2.00000
    310      -0.4395      2.00000
    311      -0.4042      2.00000
    312      -0.3903      2.00000
    313      -0.3645      2.00000
    314      -0.3509      2.00000
    315      -0.3468      2.00000
    316      -0.3293      2.00000
    317      -0.3186      2.00000
    318      -0.3132      2.00000
    319      -0.2997      2.00000
    320      -0.2850      2.00000
    321      -0.2635      2.00000
    322      -0.2471      2.00000
    323      -0.2343      2.00000
    324      -0.2222      2.00000
    325      -0.2183      2.00000
    326      -0.1944      2.00000
    327      -0.1782      2.00000
    328      -0.1609      2.00000
    329      -0.1390      2.00000
    330      -0.1340      2.00000
    331      -0.1204      2.00000
    332      -0.1022      2.00000
    333      -0.0878      2.00000
    334      -0.0681      2.00000
    335      -0.0396      2.00000
    336      -0.0210      2.00000
    337      -0.0120      2.00000
    338       0.0027      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0617      2.00000
    342       0.0917      2.00000
    343       0.0990      2.00000
    344       0.1227      2.00000
    345       0.1468      2.00000
    346       0.1811      2.00000
    347       0.1907      2.00000
    348       0.2010      2.00000
    349       0.2164      2.00000
    350       0.2384      2.00000
    351       0.2458      2.00000
    352       0.2742      2.00000
    353       0.2977      2.00000
    354       0.3240      2.00000
    355       0.3302      2.00000
    356       0.3708      2.00000
    357       0.3900      2.00000
    358       0.4185      2.00000
    359       0.4355      2.00000
    360       0.4652      2.00000
    361       0.4832      2.00000
    362       0.5101      2.00000
    363       0.5313      2.00000
    364       0.5653      2.00000
    365       0.6223      2.00000
    366       0.6697      2.00000
    367       0.6918      2.00000
    368       0.7038      2.00000
    369       0.7170      2.00000
    370       0.7936      2.00000
    371       0.8496      2.00000
    372       0.8880      2.00000
    373       0.9200      2.00000
    374       0.9353      2.00000
    375       0.9706      2.00000
    376       1.0030      2.00000
    377       1.0524      2.00000
    378       1.0740      2.00000
    379       1.0886      2.00000
    380       1.0953      2.00000
    381       1.0966      2.00000
    382       1.1131      2.00000
    383       1.1205      2.00000
    384       1.1459      2.00000
    385       1.1891      2.00000
    386       1.1942      2.00000
    387       1.2176      2.00000
    388       1.2285      2.00000
    389       1.2388      2.00000
    390       1.2676      2.00000
    391       1.2739      2.00000
    392       1.2873      2.00000
    393       1.3062      2.00000
    394       1.3223      2.00000
    395       1.3262      2.00000
    396       1.3285      2.00000
    397       1.3452      2.00000
    398       1.3615      2.00000
    399       1.3861      2.00000
    400       1.3961      2.00000
    401       1.4061      2.00000
    402       1.4098      2.00000
    403       1.4352      2.00000
    404       1.4422      2.00000
    405       1.4672      2.00000
    406       1.4742      2.00000
    407       1.4822      2.00000
    408       1.4857      2.00000
    409       1.5071      2.00000
    410       1.5149      2.00000
    411       1.5558      2.00000
    412       1.5639      2.00000
    413       1.5744      2.00000
    414       1.5856      2.00000
    415       1.5953      2.00000
    416       1.6182      2.00000
    417       1.6280      2.00000
    418       1.6457      2.00000
    419       1.6785      2.00000
    420       1.7073      2.00000
    421       1.7167      2.00000
    422       1.7299      2.00000
    423       1.7476      2.00000
    424       1.7621      2.00000
    425       1.7719      2.00000
    426       1.7972      2.00000
    427       1.8235      2.00000
    428       1.8881      2.00000
    429       1.9193      2.00000
    430       1.9347      2.00000
    431       1.9965      2.00000
    432       2.0256      2.00000
    433       7.5817      0.00000
    434       7.9550      0.00000
    435       8.0351      0.00000
    436       8.1150      0.00000
    437       8.1500      0.00000
    438       8.1751      0.00000
    439       8.3369      0.00000
    440       8.3602      0.00000
    441       8.4091      0.00000
    442       8.4266      0.00000
    443       8.4920      0.00000
    444       8.5117      0.00000
    445       8.5321      0.00000
    446       8.5781      0.00000
    447       8.6364      0.00000
    448       8.6474      0.00000
    449       8.6661      0.00000
    450       8.6712      0.00000
    451       8.7372      0.00000
    452       8.7513      0.00000
    453       8.7643      0.00000
    454       8.8000      0.00000
    455       8.8235      0.00000
    456       8.8276      0.00000
    457       8.8494      0.00000
    458       8.8727      0.00000
    459       8.9176      0.00000
    460       8.9258      0.00000
    461       8.9523      0.00000
    462       8.9759      0.00000
    463       8.9860      0.00000
    464       9.0049      0.00000
    465       9.0244      0.00000
    466       9.0448      0.00000
    467       9.0623      0.00000
    468       9.0946      0.00000
    469       9.0975      0.00000
    470       9.1226      0.00000
    471       9.1420      0.00000
    472       9.1610      0.00000
    473       9.1727      0.00000
    474       9.1865      0.00000
    475       9.1956      0.00000
    476       9.2182      0.00000
    477       9.2305      0.00000
    478       9.2435      0.00000
    479       9.2656      0.00000
    480       9.2802      0.00000
    481       9.2884      0.00000
    482       9.2964      0.00000
    483       9.3056      0.00000
    484       9.3198      0.00000
    485       9.3311      0.00000
    486       9.3555      0.00000
    487       9.3701      0.00000
    488       9.3763      0.00000
    489       9.4017      0.00000
    490       9.4240      0.00000
    491       9.4275      0.00000
    492       9.4338      0.00000
    493       9.4494      0.00000
    494       9.4667      0.00000
    495       9.4846      0.00000
    496       9.5013      0.00000
    497       9.5226      0.00000
    498       9.5348      0.00000
    499       9.5492      0.00000
    500       9.5633      0.00000
    501       9.5661      0.00000
    502       9.5728      0.00000
    503       9.5872      0.00000
    504       9.6097      0.00000
    505       9.6139      0.00000
    506       9.6341      0.00000
    507       9.6563      0.00000
    508       9.6643      0.00000
    509       9.6737      0.00000
    510       9.6813      0.00000
    511       9.7003      0.00000
    512       9.7195      0.00000
    513       9.7310      0.00000
    514       9.7427      0.00000
    515       9.7461      0.00000
    516       9.7639      0.00000
    517       9.7749      0.00000
    518       9.8030      0.00000
    519       9.8161      0.00000
    520       9.8361      0.00000
    521       9.8488      0.00000
    522       9.8511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.084   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.084   0.026  -8.592  -0.053  -0.035  10.339   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.275
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.035
  0.083  -0.105  -0.035  10.339   0.070   0.047 -12.291  -0.095
  0.054  -0.069  -0.026   0.070  10.275   0.035  -0.095 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.07: real time    0.07
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16965.07926-16736.35405-15833.40711    30.34131    25.18661     7.01326
  Hartree  5547.21471  5651.20193  6121.71699    10.89428    19.64392     6.88532
  E(xc)   -4053.92472 -4053.09977 -4048.89390     0.22328     0.13971     0.03520
  Local   -1858.96732 -2162.19591 -3502.69454   -29.98711   -46.96265   -14.64377
  n-local -2182.67839 -2181.12654 -2199.55858     1.05794     0.20451     0.30423
  augment  1164.26769  1162.41997  1166.41949    -0.90095     0.19182     0.02123
  Kinetic 15136.69303 15103.52029 15082.66792   -16.14721     1.59638     0.05222
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.57076   -51.73059   -49.84625    -4.51846     0.00031    -0.33230
  in kB     -47.49604   -50.58595   -48.74330    -4.41848     0.00030    -0.32494
  external pressure =      -48.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.422E+01 0.101E+03   -.112E+03 0.524E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.679E-04 0.286E-03 -.811E-04
   0.102E+03 0.285E+01 0.106E+03   -.122E+03 0.436E+01 -.133E+03   0.196E+02 -.720E+01 0.267E+02   -.130E-04 -.101E-03 -.231E-03
   0.105E+03 0.714E+01 0.900E+02   -.122E+03 0.252E+01 -.116E+03   0.170E+02 -.966E+01 0.264E+02   0.808E-04 0.259E-03 0.304E-03
   -.912E+02 0.146E+01 -.960E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   -.257E-04 -.119E-03 -.254E-04
   -.109E+03 -.727E+01 -.111E+03   0.126E+03 -.133E+01 0.139E+03   -.177E+02 0.860E+01 -.282E+02   0.739E-04 0.364E-04 0.795E-04
   -.875E+02 -.141E+01 -.101E+03   0.104E+03 -.916E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   0.822E-04 0.284E-03 0.622E-04
   -.510E+02 0.790E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.691E+00 0.200E+02 0.267E+02   -.195E-03 0.917E-05 -.737E-04
   -.650E+02 0.862E+02 0.102E+03   0.684E+02 -.107E+03 -.129E+03   -.345E+01 0.210E+02 0.267E+02   0.106E-03 0.115E-03 -.173E-03
   -.674E+02 0.898E+02 0.815E+02   0.675E+02 -.111E+03 -.106E+03   -.643E-01 0.208E+02 0.248E+02   -.221E-03 -.571E-04 0.319E-03
   0.461E+02 -.773E+02 -.889E+02   -.445E+02 0.969E+02 0.115E+03   -.158E+01 -.196E+02 -.260E+02   0.601E-04 0.411E-04 0.154E-03
   0.709E+02 -.910E+02 -.110E+03   -.740E+02 0.112E+03 0.137E+03   0.303E+01 -.208E+02 -.272E+02   -.970E-04 -.766E-04 -.126E-03
   0.452E+02 -.762E+02 -.100E+03   -.444E+02 0.960E+02 0.127E+03   -.820E+00 -.198E+02 -.273E+02   -.244E-03 0.346E-05 0.108E-03
   -.424E+02 -.834E+02 0.100E+03   0.592E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.166E-03 -.144E-03 -.103E-03
   -.443E+02 -.902E+02 0.102E+03   0.618E+02 0.102E+03 -.129E+03   -.175E+02 -.116E+02 0.268E+02   -.550E-04 -.188E-04 -.137E-03
   -.508E+02 -.923E+02 0.972E+02   0.683E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   0.130E-03 -.206E-03 0.235E-03
   0.429E+02 0.754E+02 -.102E+03   -.603E+02 -.836E+02 0.129E+03   0.173E+02 0.824E+01 -.268E+02   0.588E-05 0.104E-03 0.697E-04
   0.568E+02 0.867E+02 -.118E+03   -.727E+02 -.997E+02 0.143E+03   0.159E+02 0.130E+02 -.248E+02   0.937E-04 0.316E-05 -.441E-04
   0.419E+02 0.774E+02 -.102E+03   -.592E+02 -.871E+02 0.129E+03   0.173E+02 0.964E+01 -.274E+02   0.174E-03 -.184E-03 0.432E-04
   -.926E+02 -.365E+01 0.101E+03   0.110E+03 -.568E+01 -.129E+03   -.176E+02 0.933E+01 0.273E+02   -.128E-04 0.498E-04 0.157E-03
   -.883E+02 0.651E+01 0.968E+02   0.106E+03 -.166E+02 -.125E+03   -.173E+02 0.101E+02 0.282E+02   -.455E-04 -.167E-03 -.753E-03
   -.917E+02 -.166E+01 0.101E+03   0.109E+03 -.795E+01 -.128E+03   -.175E+02 0.961E+01 0.263E+02   0.974E-04 0.348E-03 0.447E-03
   0.874E+02 -.120E+01 -.101E+03   -.104E+03 0.119E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   -.210E-05 0.146E-03 0.442E-04
   0.852E+02 -.390E+01 -.929E+02   -.100E+03 0.154E+02 0.120E+03   0.150E+02 -.115E+02 -.273E+02   0.596E-04 -.475E-04 -.524E-03
   0.876E+02 0.289E+00 -.991E+02   -.105E+03 0.103E+02 0.127E+03   0.173E+02 -.106E+02 -.279E+02   0.108E-03 0.333E-03 0.552E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.496E+00 -.200E+02 0.273E+02   -.243E-04 0.574E-04 0.823E-04
   0.515E+02 -.730E+02 0.926E+02   -.513E+02 0.922E+02 -.121E+03   -.171E+00 -.192E+02 0.284E+02   0.876E-04 -.125E-03 -.649E-03
   0.469E+02 -.766E+02 0.105E+03   -.471E+02 0.961E+02 -.131E+03   0.156E+00 -.195E+02 0.267E+02   -.294E-03 -.288E-04 0.391E-03
   -.438E+02 0.749E+02 -.101E+03   0.425E+02 -.942E+02 0.128E+03   0.129E+01 0.193E+02 -.271E+02   -.633E-04 0.335E-04 -.209E-04
   -.507E+02 0.762E+02 -.843E+02   0.486E+02 -.950E+02 0.111E+03   0.213E+01 0.189E+02 -.262E+02   -.854E-05 0.724E-04 -.523E-03
   -.452E+02 0.699E+02 -.993E+02   0.445E+02 -.892E+02 0.128E+03   0.736E+00 0.193E+02 -.285E+02   -.312E-03 -.166E-04 0.600E-03
   0.399E+02 0.826E+02 0.103E+03   -.567E+02 -.935E+02 -.130E+03   0.168E+02 0.110E+02 0.273E+02   0.339E-04 -.368E-04 0.104E-03
   0.511E+02 0.569E+02 0.909E+02   -.685E+02 -.613E+02 -.120E+03   0.174E+02 0.441E+01 0.289E+02   -.190E-04 0.126E-03 -.788E-03
   0.426E+02 0.786E+02 0.106E+03   -.595E+02 -.882E+02 -.133E+03   0.168E+02 0.958E+01 0.267E+02   0.150E-03 -.238E-03 0.448E-03
   -.430E+02 -.753E+02 -.101E+03   0.605E+02 0.839E+02 0.128E+03   -.175E+02 -.862E+01 -.271E+02   0.123E-03 -.297E-04 0.737E-04
   -.468E+02 -.607E+02 -.107E+03   0.633E+02 0.682E+02 0.133E+03   -.166E+02 -.749E+01 -.263E+02   -.282E-04 0.111E-03 -.631E-03
   -.405E+02 -.730E+02 -.983E+02   0.581E+02 0.808E+02 0.127E+03   -.176E+02 -.774E+01 -.284E+02   0.216E-03 -.240E-03 0.580E-03
   -.655E+02 -.238E+02 0.760E+00   0.913E+02 0.429E+02 -.671E+00   -.258E+02 -.191E+02 -.891E-01   -.126E-04 -.907E-04 0.514E-04
   -.671E+02 -.233E+02 0.243E+01   0.927E+02 0.436E+02 -.199E+01   -.256E+02 -.203E+02 -.436E+00   0.362E-04 0.128E-03 -.404E-03
   -.743E+02 -.192E+02 0.984E+01   0.100E+03 0.374E+02 -.104E+02   -.262E+02 -.181E+02 0.525E+00   -.500E-04 -.179E-03 0.432E-03
   0.666E+02 0.234E+02 0.260E+01   -.926E+02 -.420E+02 -.267E+01   0.260E+02 0.187E+02 0.731E-01   0.206E-04 0.354E-04 0.362E-04
   0.783E+02 0.171E+02 -.267E+01   -.102E+03 -.384E+02 0.229E+01   0.240E+02 0.213E+02 0.379E+00   -.921E-04 -.836E-04 -.279E-03
   0.615E+02 0.239E+02 -.360E+00   -.872E+02 -.431E+02 0.736E+00   0.257E+02 0.192E+02 -.376E+00   -.132E-03 -.232E-03 0.155E-03
   0.521E+02 -.409E+02 -.116E+01   -.816E+02 0.536E+02 0.130E+01   0.295E+02 -.127E+02 -.147E+00   0.884E-04 -.362E-04 0.745E-04
   0.534E+02 -.388E+02 0.226E+01   -.833E+02 0.514E+02 -.255E+01   0.299E+02 -.126E+02 0.289E+00   -.607E-04 -.528E-04 -.423E-03
   0.515E+02 -.414E+02 -.154E+00   -.805E+02 0.551E+02 0.106E+01   0.290E+02 -.137E+02 -.903E+00   0.387E-04 0.150E-04 0.411E-03
   -.512E+02 0.450E+02 0.143E+01   0.804E+02 -.579E+02 -.197E+01   -.291E+02 0.129E+02 0.540E+00   0.293E-04 0.621E-05 0.469E-04
   -.558E+02 0.224E+02 -.811E+01   0.861E+02 -.340E+02 0.805E+01   -.303E+02 0.116E+02 0.614E-01   0.182E-03 -.857E-04 -.285E-03
   -.517E+02 0.437E+02 0.165E+01   0.812E+02 -.563E+02 -.155E+01   -.295E+02 0.126E+02 -.925E-01   0.213E-03 -.353E-04 0.163E-03
   0.108E+02 0.665E+02 0.229E+00   -.702E+01 -.984E+02 -.134E+00   -.378E+01 0.319E+02 -.950E-01   -.300E-04 0.151E-03 0.666E-04
   -.597E+01 0.659E+02 -.512E+01   0.114E+02 -.982E+02 0.607E+01   -.544E+01 0.323E+02 -.941E+00   0.235E-04 -.967E-04 -.431E-03
   0.178E+02 0.700E+02 -.431E+01   -.146E+02 -.102E+03 0.535E+01   -.317E+01 0.317E+02 -.104E+01   -.671E-04 0.103E-03 0.422E-03
   -.925E+01 -.682E+02 -.190E+01   0.561E+01 0.100E+03 0.201E+01   0.364E+01 -.319E+02 -.110E+00   -.192E-04 -.278E-05 0.405E-04
   0.125E+02 -.575E+02 -.323E+01   -.192E+02 0.888E+02 0.281E+01   0.675E+01 -.313E+02 0.421E+00   -.915E-04 0.194E-03 -.279E-03
   -.946E+01 -.670E+02 0.346E+01   0.559E+01 0.989E+02 -.349E+01   0.387E+01 -.319E+02 0.344E-01   -.649E-04 0.272E-03 0.170E-03
   -.858E+02 0.131E+02 0.224E+01   0.114E+03 0.175E+01 -.291E+01   -.285E+02 -.148E+02 0.671E+00   0.563E-04 0.279E-03 -.118E-03
   -.786E+02 0.677E+01 0.194E+02   0.106E+03 0.894E+01 -.226E+02   -.275E+02 -.157E+02 0.324E+01   0.318E-05 -.121E-03 -.322E-03
   -.874E+02 0.125E+02 -.359E+01   0.116E+03 0.236E+01 0.364E+01   -.289E+02 -.148E+02 -.456E-01   -.507E-04 0.300E-03 0.533E-03
   0.840E+02 -.137E+02 0.263E+01   -.112E+03 -.120E+01 -.333E+01   0.285E+02 0.149E+02 0.698E+00   0.103E-03 0.506E-04 0.187E-03
   0.703E+02 0.679E+01 -.424E+00   -.971E+02 -.233E+02 0.365E+00   0.268E+02 0.165E+02 0.614E-01   -.211E-03 -.104E-03 -.471E-03
   0.854E+02 -.127E+02 0.709E+01   -.114E+03 -.211E+01 -.791E+01   0.283E+02 0.149E+02 0.818E+00   0.385E-05 0.384E-03 0.253E-03
   0.321E+02 -.810E+02 0.459E+01   -.591E+02 0.982E+02 -.554E+01   0.270E+02 -.172E+02 0.940E+00   -.137E-03 -.127E-03 -.131E-03
   0.416E+02 -.735E+02 0.890E+01   -.692E+02 0.899E+02 -.114E+02   0.277E+02 -.165E+02 0.247E+01   0.131E-03 0.115E-03 -.373E-03
   0.324E+02 -.847E+02 0.562E+01   -.596E+02 0.103E+03 -.656E+01   0.273E+02 -.178E+02 0.942E+00   -.274E-03 -.207E-03 0.530E-03
   -.350E+02 0.834E+02 0.195E+01   0.622E+02 -.101E+03 -.244E+01   -.272E+02 0.176E+02 0.489E+00   0.100E-03 -.197E-04 0.211E-03
   -.568E+02 0.579E+02 -.198E+02   0.850E+02 -.717E+02 0.218E+02   -.282E+02 0.139E+02 -.195E+01   -.272E-04 0.908E-05 -.437E-03
   -.316E+02 0.807E+02 0.248E+01   0.586E+02 -.979E+02 -.258E+01   -.270E+02 0.173E+02 0.101E+00   -.233E-03 -.288E-03 0.243E-03
   0.557E+02 0.674E+02 0.241E+01   -.572E+02 -.995E+02 -.323E+01   0.142E+01 0.321E+02 0.824E+00   0.160E-03 -.753E-04 -.963E-04
   0.574E+02 0.685E+02 0.959E+01   -.594E+02 -.100E+03 -.108E+02   0.194E+01 0.320E+02 0.120E+01   -.151E-03 0.686E-04 -.322E-03
   0.629E+02 0.686E+02 0.102E+02   -.651E+02 -.101E+03 -.117E+02   0.223E+01 0.321E+02 0.158E+01   0.215E-03 -.196E-03 0.481E-03
   -.547E+02 -.672E+02 0.491E+01   0.561E+02 0.992E+02 -.613E+01   -.147E+01 -.320E+02 0.121E+01   -.262E-04 0.859E-04 0.181E-03
   -.450E+02 -.622E+02 -.323E+02   0.457E+02 0.937E+02 0.389E+02   -.759E+00 -.315E+02 -.658E+01   0.780E-05 -.130E-03 -.260E-03
   -.532E+02 -.672E+02 0.103E+01   0.546E+02 0.992E+02 -.907E+00   -.135E+01 -.320E+02 -.124E+00   0.280E-03 -.158E-03 0.251E-03
   -.173E+00 0.187E+00 0.303E+02   0.135E+00 -.690E-01 -.632E+02   0.391E-01 -.118E+00 0.329E+02   0.509E-04 0.652E-04 -.101E-03
   -.214E+02 -.454E+02 0.326E+02   0.328E+02 0.717E+02 -.477E+02   -.114E+02 -.263E+02 0.151E+02   -.201E-03 -.445E-03 -.212E-03
   -.117E+00 0.165E+01 0.490E+02   -.388E+00 -.217E+01 -.815E+02   0.505E+00 0.518E+00 0.324E+02   -.134E-04 0.602E-04 0.586E-03
   0.248E-01 -.237E+01 0.225E+02   0.350E+00 0.346E+01 -.555E+02   -.374E+00 -.109E+01 0.330E+02   0.844E-04 -.682E-05 0.402E-03
   0.297E+02 0.665E+02 -.517E+02   -.415E+02 -.951E+02 0.662E+02   0.118E+02 0.286E+02 -.145E+02   -.504E-04 -.131E-03 -.688E-03
   0.504E-02 0.271E+00 0.301E+02   -.274E+00 -.554E+00 -.628E+02   0.269E+00 0.283E+00 0.328E+02   -.162E-05 0.781E-04 0.443E-04
   0.106E+03 0.452E+02 0.274E+01   -.104E+03 -.460E+02 -.276E+01   -.194E+01 0.817E+00 0.164E-01   0.173E-03 -.502E-04 0.124E-04
   0.114E+03 0.629E+02 0.134E+02   -.112E+03 -.622E+02 -.136E+02   -.273E+01 -.741E+00 0.243E+00   -.479E-04 0.235E-03 -.586E-03
   0.115E+03 0.342E+02 0.428E+02   -.113E+03 -.355E+02 -.412E+02   -.191E+01 0.133E+01 -.159E+01   0.291E-03 -.159E-03 0.812E-03
   -.106E+03 -.447E+02 -.312E+01   0.104E+03 0.455E+02 0.275E+01   0.189E+01 -.837E+00 0.372E+00   -.229E-05 -.164E-04 0.156E-03
   -.123E+03 -.584E+02 -.817E+01   0.120E+03 0.576E+02 0.921E+01   0.305E+01 0.737E+00 -.104E+01   0.784E-05 -.202E-03 -.626E-03
   -.107E+03 -.484E+02 0.111E+02   0.105E+03 0.491E+02 -.106E+02   0.200E+01 -.730E+00 -.446E+00   0.339E-03 -.200E-03 0.363E-03
   -.966E+02 0.703E+02 0.315E+01   0.963E+02 -.682E+02 -.317E+01   0.330E+00 -.211E+01 0.161E-01   0.444E-04 0.334E-03 -.474E-04
   -.100E+03 0.604E+02 0.529E+01   0.994E+02 -.584E+02 -.602E+01   0.100E+01 -.196E+01 0.741E+00   -.227E-03 -.233E-03 -.517E-03
   -.102E+03 0.710E+02 0.265E+02   0.102E+03 -.690E+02 -.256E+02   0.842E-02 -.201E+01 -.955E+00   -.325E-04 0.398E-03 0.865E-03
   0.931E+02 -.757E+02 -.323E+01   -.928E+02 0.736E+02 0.280E+01   -.260E+00 0.215E+01 0.422E+00   -.260E-05 0.833E-04 0.159E-03
   0.110E+03 -.478E+02 -.172E+02   -.108E+03 0.458E+02 0.173E+02   -.224E+01 0.206E+01 -.142E+00   0.143E-03 0.412E-04 -.658E-03
   0.929E+02 -.688E+02 0.116E+02   -.925E+02 0.667E+02 -.112E+02   -.349E+00 0.207E+01 -.420E+00   0.498E-04 0.564E-03 0.294E-03
   -.102E+02 -.118E+03 0.389E+01   0.863E+01 0.117E+03 -.390E+01   0.160E+01 0.132E+01 0.483E-02   -.152E-03 -.157E-04 0.419E-04
   0.203E+02 -.115E+03 -.192E+01   -.206E+02 0.113E+03 0.112E+01   0.327E+00 0.215E+01 0.800E+00   0.373E-03 -.148E-03 -.699E-03
   -.143E+02 -.123E+03 0.287E+02   0.124E+02 0.122E+03 -.279E+02   0.184E+01 0.119E+01 -.742E+00   -.370E-03 -.146E-03 0.853E-03
   0.107E+02 0.118E+03 -.676E+01   -.901E+01 -.116E+03 0.628E+01   -.167E+01 -.137E+01 0.482E+00   0.111E-03 0.972E-04 0.867E-04
   -.544E+02 0.105E+03 -.104E+02   0.535E+02 -.102E+03 0.109E+02   0.933E+00 -.260E+01 -.502E+00   -.145E-03 0.827E-04 -.524E-03
   0.117E+02 0.115E+03 0.120E+02   -.101E+02 -.114E+03 -.115E+02   -.160E+01 -.138E+01 -.488E+00   -.369E-03 -.746E-04 0.258E-03
   -.744E+01 0.333E+01 -.553E+02   0.756E+01 -.336E+01 0.550E+02   -.112E+00 0.222E-01 0.295E+00   0.237E-04 -.853E-04 0.113E-03
   0.129E+01 0.205E+02 -.463E+02   -.104E+01 -.204E+02 0.467E+02   -.258E+00 -.143E-02 -.406E+00   -.656E-04 -.232E-05 0.107E-04
   0.136E+00 0.339E+01 -.490E+02   -.869E-01 -.332E+01 0.492E+02   -.485E-01 -.702E-01 -.286E+00   0.662E-04 -.396E-04 0.165E-03
   0.110E+02 0.736E+01 0.444E+02   -.109E+02 -.712E+01 -.449E+02   -.142E+00 -.239E+00 0.590E+00   -.157E-03 0.122E-03 -.204E-03
   0.915E+01 -.139E+02 0.518E+02   -.942E+01 0.138E+02 -.511E+02   0.275E+00 0.726E-01 -.714E+00   -.132E-03 -.246E-04 0.375E-03
   0.108E+01 -.575E+00 0.547E+02   -.103E+01 0.552E+00 -.547E+02   -.452E-01 0.240E-01 0.241E-01   0.294E-04 -.245E-04 -.228E-03
   0.370E+01 -.123E+00 -.621E+02   -.360E+01 0.949E-01 0.618E+02   -.935E-01 0.284E-01 0.323E+00   0.324E-04 0.759E-05 -.111E-03
   0.694E+01 -.190E+02 -.558E+02   -.740E+01 0.188E+02 0.556E+02   0.465E+00 0.199E+00 0.254E+00   -.106E-03 -.658E-04 -.783E-03
   0.222E+01 0.424E+01 -.302E+02   -.211E+01 -.411E+01 0.313E+02   -.110E+00 -.132E+00 -.109E+01   0.516E-04 -.917E-04 0.932E-03
   -.610E+01 0.203E+01 0.438E+02   0.603E+01 -.202E+01 -.444E+02   0.668E-01 -.233E-02 0.564E+00   0.303E-04 -.329E-04 0.347E-03
   -.136E+02 -.832E+01 0.247E+02   0.134E+02 0.775E+01 -.258E+02   0.230E+00 0.568E+00 0.115E+01   -.119E-03 0.451E-04 -.126E-02
   0.328E+01 0.343E+01 0.733E+02   -.316E+01 -.336E+01 -.727E+02   -.124E+00 -.700E-01 -.684E+00   -.410E-05 -.110E-03 0.911E-03
   0.103E+02 0.411E+02 0.106E+01   -.113E+02 -.404E+02 -.953E+00   0.996E+00 -.743E+00 -.104E+00   0.536E-04 0.408E-03 0.399E-05
   0.697E+01 0.348E+02 0.668E+01   -.817E+01 -.344E+02 -.654E+01   0.120E+01 -.391E+00 -.138E+00   -.708E-07 -.333E-03 -.394E-03
   0.110E+02 0.425E+02 -.174E+01   -.121E+02 -.415E+02 0.223E+01   0.104E+01 -.970E+00 -.491E+00   -.520E-04 0.566E-03 0.558E-03
   -.835E+01 -.418E+02 0.185E+01   0.940E+01 0.409E+02 -.193E+01   -.105E+01 0.834E+00 0.813E-01   0.641E-04 0.505E-04 0.116E-03
   -.142E+02 -.323E+02 -.267E+01   0.159E+02 0.312E+02 0.261E+01   -.172E+01 0.106E+01 0.545E-01   -.159E-03 -.349E-04 -.367E-03
   -.861E+01 -.416E+02 0.344E+01   0.968E+01 0.409E+02 -.314E+01   -.107E+01 0.757E+00 -.301E+00   0.687E-05 0.609E-03 0.252E-03
   -.412E+02 -.131E+02 0.180E+01   0.411E+02 0.118E+02 -.170E+01   0.154E+00 0.130E+01 -.101E+00   -.140E-03 -.355E-04 -.385E-04
   -.436E+02 -.610E+01 0.615E+01   0.436E+02 0.520E+01 -.632E+01   -.530E-02 0.903E+00 0.173E+00   0.285E-03 0.288E-03 -.307E-03
   -.460E+02 -.177E+02 0.541E+00   0.454E+02 0.162E+02 0.107E+00   0.568E+00 0.149E+01 -.651E+00   -.412E-03 -.293E-03 0.625E-03
   0.426E+02 0.142E+02 0.393E+01   -.422E+02 -.130E+02 -.410E+01   -.348E+00 -.126E+01 0.173E+00   0.122E-03 0.104E-03 0.110E-03
   0.466E+02 0.681E+00 -.735E+01   -.466E+02 0.131E+01 0.711E+01   -.142E-02 -.199E+01 0.239E+00   -.159E-04 -.933E-04 -.440E-03
   0.402E+02 0.121E+02 0.304E+01   -.401E+02 -.108E+02 -.276E+01   -.124E+00 -.128E+01 -.279E+00   -.400E-03 -.270E-03 0.250E-03
   0.316E+02 -.284E+02 0.454E+00   -.305E+02 0.289E+02 -.355E+00   -.113E+01 -.505E+00 -.988E-01   0.254E-03 -.656E-04 0.306E-04
   0.248E+02 -.236E+02 -.572E+00   -.243E+02 0.243E+02 -.310E+00   -.494E+00 -.693E+00 0.883E+00   -.207E-03 0.513E-05 -.454E-03
   0.326E+02 -.276E+02 0.397E+01   -.314E+02 0.280E+02 -.337E+01   -.114E+01 -.394E+00 -.607E+00   0.357E-03 -.274E-03 0.484E-03
   -.309E+02 0.280E+02 0.945E-01   0.297E+02 -.286E+02 -.254E+00   0.123E+01 0.551E+00 0.160E+00   0.178E-04 0.121E-03 0.598E-04
   -.166E+02 0.179E+02 -.169E+02   0.163E+02 -.181E+02 0.151E+02   0.280E+00 0.215E+00 0.174E+01   0.510E-04 -.118E-03 -.478E-03
   -.305E+02 0.295E+02 0.319E+01   0.293E+02 -.301E+02 -.279E+01   0.115E+01 0.535E+00 -.398E+00   0.417E-03 -.257E-03 0.223E-03
   0.860E+00 0.112E+01 -.780E+02   -.950E+00 -.136E+01 0.858E+02   0.903E-01 0.243E+00 -.784E+01   0.126E-04 -.102E-04 -.512E-04
   -.126E+02 -.216E+02 -.338E+02   0.147E+02 0.268E+02 0.371E+02   -.213E+01 -.513E+01 -.336E+01   0.475E-05 0.528E-05 -.631E-04
   -.343E+00 -.388E+00 -.755E+02   0.396E+00 0.450E+00 0.834E+02   -.525E-01 -.613E-01 -.785E+01   0.410E-06 0.936E-05 0.209E-04
   -.311E-01 0.335E+00 -.749E+02   0.334E-01 -.362E+00 0.828E+02   -.169E-02 0.283E-01 -.786E+01   0.646E-05 0.383E-05 0.224E-04
   -.174E+01 -.667E+01 0.504E+02   0.191E+01 0.726E+01 -.569E+02   -.169E+00 -.594E+00 0.655E+01   0.401E-05 -.265E-05 -.847E-04
   -.824E+00 -.457E+00 -.712E+02   0.918E+00 0.540E+00 0.791E+02   -.946E-01 -.833E-01 -.787E+01   0.140E-05 0.134E-04 0.127E-03
   0.199E+02 0.417E+02 -.312E+02   -.226E+02 -.480E+02 0.345E+02   0.271E+01 0.632E+01 -.334E+01   -.122E-04 -.403E-04 -.868E-04
 -----------------------------------------------------------------------------------------------
   -.627E-01 -.136E+01 -.979E+02   0.107E-12 0.441E-12 -.135E-12   0.647E-01 0.136E+01 0.979E+02   0.181E-03 0.724E-03 0.946E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84673      0.68394      0.43361         0.000576      0.001156     -0.000038
      2.71538      0.59530      7.40966        -0.000194     -0.000241      0.000132
      2.89162      0.69320     14.24785        -0.000920     -0.000515      0.000940
      1.87613      7.54639      6.39595         0.001567      0.000437      0.000075
      2.00057      7.58577     13.28805         0.000682     -0.000002     -0.001249
      1.86928      7.54984     20.22231        -0.000077      0.000629      0.000191
      7.55170      2.11019      0.43921         0.000691      0.000372      0.000222
      7.63223      2.08195      7.38778         0.002023      0.000062      0.001173
      7.49155      2.10781     14.27092         0.000373     -0.000763      0.001536
     -2.65484      6.12177      6.36895         0.000027      0.000668     -0.000150
     -2.85527      6.21994     13.25885        -0.002041      0.000313     -0.001433
     -2.70294      6.13313     20.21475        -0.000174      0.000623     -0.000303
      3.94457      5.47433      0.44179         0.000336      0.001057      0.000162
      3.97624      5.54892      7.38082         0.000332     -0.002198     -0.001006
      3.95382      5.47844     14.28851        -0.000313      0.000189      0.000775
      0.82743      2.88218      6.41898         0.000876      0.001251      0.000069
      0.77732      2.41793     13.06530        -0.000423     -0.003771     -0.002092
      0.82463      2.83753     20.20010         0.000603      0.000022     -0.000032
      1.94294      7.59954      3.89695         0.000455      0.000829     -0.000193
      1.96293      7.54808     10.79449        -0.003099     -0.002913     -0.000853
      1.94762      7.58845     17.72402        -0.000181      0.000940      0.001184
      2.90747      0.72632      2.93549         0.000456      0.000997      0.000306
      2.96215      0.74794      9.88872         0.000617     -0.001403     -0.000826
      2.87857      0.72713     16.75281        -0.000372      0.001355      0.002084
     -2.73953      6.14668      3.87295         0.001655      0.000690     -0.000413
     -2.72631      6.12375     10.77539         0.001716     -0.001351     -0.001415
     -2.75033      6.13887     17.71223         0.000217     -0.000415      0.000854
      7.46793      2.15291      2.93940         0.000121      0.001233      0.000337
      7.37031      2.22490      9.86235         0.000175      0.000553     -0.000601
      7.47462      2.18391     16.76818        -0.001738     -0.000345      0.002672
      0.82869      2.76958      3.91299         0.000285      0.000155      0.000197
      0.86333      3.00924     10.65419         0.000100      0.001408     -0.001617
      0.82698      2.82977     17.69444         0.000373      0.000748      0.000649
      3.95581      5.38586      2.94272         0.001002      0.001157      0.000365
      3.94403      5.44967      9.88251        -0.000564      0.001066     -0.002348
      3.94183      5.31780     16.78372         0.000455     -0.000297      0.001237
     -0.83868      4.02230      1.68621         0.000013      0.000491     -0.000057
     -0.89360      4.07909      8.60649         0.001507      0.002240      0.000490
     -0.81982      4.00096     15.45236        -0.001385     -0.002048      0.000665
      5.62378      4.26055      5.13374         0.001137      0.001045     -0.000724
      5.69089      4.17912     12.04462        -0.000422     -0.000184     -0.000194
      5.62586      4.24356     18.97269        -0.001341     -0.000758      0.000126
      1.71107      5.52294      1.69415         0.001274      0.000505      0.000387
      1.72194      5.56358      8.60138        -0.001264      0.000667     -0.000805
      1.71249      5.55412     15.52440         0.001872      0.000095      0.000730
      3.06086      2.72670      5.15653         0.000061      0.001255     -0.000208
      3.06964      2.69647     11.99145        -0.000792     -0.000832     -0.000275
      3.06446      2.74587     18.94838         0.002091     -0.000054     -0.000228
     -0.85573      6.99428      1.68308         0.000433      0.002124     -0.000143
     -0.84725      6.98583      8.63584         0.001033     -0.002089     -0.000698
     -0.87061      6.99476     15.52101        -0.001492      0.002269      0.000827
      5.65382      1.29122      5.15409         0.000957      0.000607      0.000809
      5.65526      1.25452     12.03579         0.000532     -0.000920     -0.000394
      5.63953      1.28178     18.95767        -0.000428      0.002646      0.000562
      5.03016      1.03362      1.64387         0.001036      0.001331      0.000140
      4.98615      1.04416      8.46494        -0.000807     -0.000408     -0.000291
      5.03792      1.02962     15.50036         0.000525      0.000046     -0.000709
     -0.24608      7.25412      5.10581         0.000792      0.000869      0.000263
     -0.16583      7.19368     12.07085        -0.001222      0.000072      0.002448
     -0.24631      7.24103     18.91403         0.000757      0.000920      0.000388
      6.15245      3.83593      1.63330         0.000168      0.000870     -0.000492
      6.12408      3.83932      8.44892         0.000742     -0.000755     -0.000505
      6.15446      3.86859     15.45341        -0.000590      0.000209     -0.001202
     -1.36344      4.41415      5.08962         0.000754      0.000530      0.000488
     -1.34860      4.52520     12.13875        -0.000436     -0.000697      0.002329
     -1.36840      4.43321     18.94348        -0.000511      0.000633      0.000976
      3.15325      3.40216      1.64212         0.000546      0.000799      0.000344
      3.16574      3.44892      8.54763        -0.000786     -0.000692      0.001341
      3.09678      3.39572     15.40669        -0.000917     -0.000522     -0.000775
      1.62571      4.85455      5.10033         0.000127      0.001102     -0.000624
      1.60153      4.74704     12.29076        -0.000822     -0.002742      0.003708
      1.61509      4.86351     18.94660         0.000102     -0.000372      0.000494
      4.77853      8.26930      1.91641         0.000788      0.000752      0.001593
      4.71823      8.19069      9.13567        -0.002016     -0.000787      0.004013
      4.76514      8.26527     15.86299        -0.000392      0.000231      0.003156
      4.78209      8.25913      5.36262         0.000975      0.000572     -0.002953
      0.05641      0.20074     11.81640        -0.002260     -0.003851     -0.005938
      4.77674      8.26510     19.16373         0.000054      0.000459      0.000807
      1.19433      2.06840      1.66342         0.000297      0.000759      0.000003
      1.18224      2.04148      8.56286        -0.000780     -0.001353      0.000273
      1.16787      2.01978     15.51303        -0.000849     -0.000146     -0.000619
      3.57776      6.19914      5.10126         0.000546      0.000560      0.000076
      3.55559      6.13094     12.12457        -0.000521     -0.000309      0.000015
      3.57419      6.19109     18.96723        -0.000267      0.000490     -0.000013
      2.38697      8.27210      1.66410         0.000608      0.000665     -0.000114
      7.09357      0.02703      8.54382        -0.001183      0.000729      0.001203
      7.18646      0.00926     15.54678        -0.000094     -0.000732     -0.000097
     -2.38491      8.26975      5.09166         0.000700      0.000830     -0.000023
     -2.18253      8.24425     12.05235        -0.002044     -0.000125      0.000324
     -2.37702      8.27071     18.96045         0.000240      0.000165      0.000037
      5.97068      6.19831      1.65819         0.000633      0.000852     -0.000117
     -3.43036      6.18051      8.51481         0.001751     -0.001785      0.000466
      5.94162      6.22513     15.53683        -0.000158      0.000458     -0.000266
      8.35846      2.05480      5.09794         0.000420      0.000616      0.000202
      7.98426      2.26124     12.05322         0.000062     -0.001132      0.000796
      8.35395      2.07168     18.96313         0.000450      0.000619      0.000148
      0.01731      5.51663      6.83732         0.000896     -0.000146     -0.000261
      0.00684      5.58006     13.86031        -0.000609     -0.000073      0.001481
      0.00397      5.52466     20.69563         0.000634      0.000888      0.000062
      4.75549      2.79583      6.78636        -0.000282      0.001196      0.000165
      4.74094      2.73376     13.78425        -0.000680     -0.000257     -0.000586
      4.77188      2.75144     20.66594        -0.000058      0.000759      0.000307
      4.78236      2.75671      3.38218         0.000902      0.000739      0.000184
      4.75791      2.74615     10.25573         0.000007     -0.000921      0.000509
      4.77511      2.78501     17.25561         0.000293      0.000110     -0.000331
     -0.00267      5.51930      3.37152         0.000095      0.001410     -0.000327
      0.05011      5.45127     10.31142        -0.000167      0.000676      0.001355
     -0.00345      5.49243     17.24647        -0.000219      0.000011      0.000072
      3.67759      0.25204      1.67327         0.000607     -0.000816     -0.000170
      3.65466      0.23677      8.59286         0.000021      0.003137      0.000624
      3.68189      0.25662     15.51803         0.000012     -0.004766     -0.002168
      1.10913      8.03041      5.13250         0.000863      0.001306      0.000180
      1.17136      8.00137     12.04659        -0.000694     -0.000759      0.001544
      1.10611      8.02330     18.95740         0.000563     -0.003291     -0.000083
      7.50382      3.05235      1.67349         0.001464      0.001500      0.000096
      7.48227      3.07819      8.56529        -0.001990     -0.003217      0.000758
      7.49114      3.06669     15.49894         0.002303      0.002072     -0.002721
     -2.70478      5.21157      5.10947         0.000178     -0.000002     -0.000149
     -2.73609      5.25261     12.05452        -0.000686     -0.000961      0.002060
     -2.72051      5.21635     18.96422         0.002723      0.002949     -0.000357
      3.15629      4.96422      1.67955        -0.000754      0.001614     -0.000048
      3.16965      5.01224      8.59171         0.002449     -0.000292      0.001181
      3.14037      4.95349     15.50923        -0.003627      0.002263     -0.001876
      1.61595      3.29247      5.14241         0.000840      0.000339      0.000285
      1.60974      3.21579     11.99479         0.000379     -0.000871      0.002039
      1.61715      3.30036     18.95074        -0.002913      0.002080     -0.000540
      4.77092      8.22886      6.33984         0.000478      0.000395      0.003758
      0.39335      1.02778     12.30933        -0.001663     -0.002548     -0.005344
     -4.76852      8.27294     20.14252         0.000151      0.000240     -0.001069
      4.77889      8.26570      2.89471         0.000639      0.000776     -0.001020
      0.09429      0.31853     10.80044        -0.003836     -0.006806     -0.006150
     -4.77472      8.27615     16.84249        -0.000316      0.000025      0.000597
      4.37040      7.37270      9.56125        -0.003826     -0.009240     -0.006812
 -----------------------------------------------------------------------------------
    total drift:                                0.002180     -0.002232     -0.004837


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70651774 eV

  energy  without entropy=     -941.70651774  energy(sigma->0) =     -941.70651774
 
 d Force = 0.1377638E-04[ 0.101E-04, 0.174E-04]  d Energy = 0.1393887E-04-0.162E-06
 d Force = 0.2645183E-01[ 0.264E-01, 0.265E-01]  d Ewald  = 0.2645191E-01-0.835E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.57076     -4.51846     -0.33230
     -4.51846    -51.73059      0.00031
     -0.33230      0.00031    -49.84625
  FORCES: max atom, RMS     0.012100    0.002544
  FORCE total and by dimension    0.029344    0.009240
  Stress total and by dimension   86.953295   51.730591
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.415E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2847
 eigenvalue spectrum of G is  0.5005  0.0688


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61458.89 KBytes
  max/ min on nodes  :       5760.34       4791.62

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    6.99: real time    7.03


----------------------------------------- Iteration   51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.55: real time    1.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  4374
 total energy-change (2. order) :-0.1632808E-04  (-0.1567546E-03)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840647 magnetization 

 Broyden mixing:
  rms(total) = 0.11699E-02    rms(broyden)= 0.11664E-02
  rms(prec ) = 0.11846E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.38304590
  -Hartree energ DENC   =    -17320.12634953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94050967
  PAW double counting   =    101775.97482670  -101772.53433811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64653751
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70653420 eV

  energy without entropy =     -941.70653420  energy(sigma->0) =     -941.70653420


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4133
 total energy-change (2. order) :-0.3739158E-05  (-0.4281438E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840583 magnetization 

 Broyden mixing:
  rms(total) = 0.43775E-03    rms(broyden)= 0.43639E-03
  rms(prec ) = 0.45925E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0520
  1.0520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.38304590
  -Hartree energ DENC   =    -17320.12710539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94056957
  PAW double counting   =    101775.91243319  -101772.47194176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64584813
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70653794 eV

  energy without entropy =     -941.70653794  energy(sigma->0) =     -941.70653794


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.46: real time    0.46
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.87: real time    0.87

 eigenvalue-minimisations  :  2492
 total energy-change (2. order) : 0.4688627E-06  (-0.1105258E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840648 magnetization 

 Broyden mixing:
  rms(total) = 0.25125E-03    rms(broyden)= 0.25107E-03
  rms(prec ) = 0.26501E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6457
  1.0227  2.2687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.38304590
  -Hartree energ DENC   =    -17320.12570349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94049385
  PAW double counting   =    101775.88561225  -101772.44513369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64716097
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70653748 eV

  energy without entropy =     -941.70653748  energy(sigma->0) =     -941.70653748


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.80: real time    0.81

 eigenvalue-minimisations  :  2458
 total energy-change (2. order) : 0.9991345E-07  (-0.8394713E-07)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840648 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.38304590
  -Hartree energ DENC   =    -17320.12463595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94045192
  PAW double counting   =    101775.85450116  -101772.41405732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64815177
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70653738 eV

  energy without entropy =     -941.70653738  energy(sigma->0) =     -941.70653738


--------------------------------------------------------------------------------------------------------




 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 -71.2516       2 -71.6424       3 -71.5765       4 -71.3785       5 -71.7987
       6 -71.2402       7 -71.2384       8 -71.6272       9 -71.6113      10 -71.4197
      11 -71.7440      12 -71.2558      13 -71.2531      14 -71.5271      15 -71.5869
      16 -71.3852      17 -72.0663      18 -71.2377      19 -71.3373      20 -71.8025
      21 -71.3046      22 -71.2385      23 -71.6530      24 -71.4472      25 -71.3536
      26 -71.7152      27 -71.3144      28 -71.2274      29 -71.7170      30 -71.4319
      31 -71.3385      32 -71.7407      33 -71.3160      34 -71.2411      35 -71.7363
      36 -71.4494      37 -71.4659      38 -71.8185      39 -71.7857      40 -71.6176
      41 -72.0359      42 -71.5165      43 -71.4722      44 -71.7554      45 -71.7445
      46 -71.6241      47 -71.9592      48 -71.5117      49 -71.4719      50 -71.8236
      51 -71.7730      52 -71.5921      53 -72.1157      54 -71.4992      55 -71.4477
      56 -71.8772      57 -71.7098      58 -71.5664      59 -72.1238      60 -71.4859
      61 -71.4414      62 -71.8340      63 -71.6995      64 -71.5646      65 -72.0410
      66 -71.4966      67 -71.4527      68 -71.7827      69 -71.7343      70 -71.5801
      71 -72.0355      72 -71.4909      73 -70.9221      74 -71.5015      75 -71.0872
      76 -71.0902      77 -73.3810      78 -70.9731      79 -44.3503      80 -44.9553
      81 -44.6969      82 -44.4530      83 -45.2532      84 -44.3781      85 -44.3184
      86 -44.7494      87 -44.5237      88 -44.4655      89 -44.9480      90 -44.3799
      91 -44.3207      92 -44.8358      93 -44.5360      94 -44.4536      95 -45.0720
      96 -44.3678      97 -44.8658      98 -44.8857      99 -44.6454     100 -44.7194
     101 -45.0338     102 -44.5652     103 -44.7149     104 -45.0826     105 -44.8133
     106 -44.6205     107 -45.0548     108 -44.7255     109 -86.2867     110 -86.6784
     111 -86.5526     112 -86.4022     113 -86.8785     114 -86.3189     115 -86.2807
     116 -86.6735     117 -86.5638     118 -86.4218     119 -86.8092     120 -86.3303
     121 -86.2897     122 -86.6444     123 -86.5617     124 -86.4198     125 -86.8912
     126 -86.3263     127 -35.8463     128 -36.7153     129 -35.6917     130 -35.6490
     131 -36.1791     132 -35.7123     133 -36.2091
 
 
 
 E-fermi :   2.2551     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3668      2.00000
      2     -36.2165      2.00000
      3     -36.1936      2.00000
      4     -36.1671      2.00000
      5     -36.1491      2.00000
      6     -36.0875      2.00000
      7     -36.0676      2.00000
      8     -36.0202      2.00000
      9     -35.9745      2.00000
     10     -35.9595      2.00000
     11     -35.9222      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8438      2.00000
     15     -35.8222      2.00000
     16     -35.8154      2.00000
     17     -35.7598      2.00000
     18     -35.7366      2.00000
     19     -35.6847      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5896      2.00000
     23     -35.5784      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4728      2.00000
     29     -35.4461      2.00000
     30     -35.4428      2.00000
     31     -18.6261      2.00000
     32     -18.5450      2.00000
     33     -18.5304      2.00000
     34     -18.4084      2.00000
     35     -18.3711      2.00000
     36     -18.2971      2.00000
     37     -18.2749      2.00000
     38     -18.2339      2.00000
     39     -18.2333      2.00000
     40     -18.1517      2.00000
     41     -18.1334      2.00000
     42     -18.0890      2.00000
     43     -18.0759      2.00000
     44     -18.0669      2.00000
     45     -18.0108      2.00000
     46     -18.0046      2.00000
     47     -17.9806      2.00000
     48     -17.8989      2.00000
     49     -17.8956      2.00000
     50     -17.6690      2.00000
     51     -17.5597      2.00000
     52     -17.5157      2.00000
     53     -17.5024      2.00000
     54     -17.4730      2.00000
     55     -17.4295      2.00000
     56     -17.4099      2.00000
     57     -17.3948      2.00000
     58     -17.3588      2.00000
     59     -17.3413      2.00000
     60     -17.3191      2.00000
     61     -17.2981      2.00000
     62     -17.2950      2.00000
     63     -17.2823      2.00000
     64     -17.2639      2.00000
     65     -17.2432      2.00000
     66     -17.2366      2.00000
     67     -17.1966      2.00000
     68     -17.1811      2.00000
     69     -17.1740      2.00000
     70     -17.1637      2.00000
     71     -17.1570      2.00000
     72     -17.1506      2.00000
     73     -17.1416      2.00000
     74     -17.1339      2.00000
     75     -17.1192      2.00000
     76     -17.1042      2.00000
     77     -17.0875      2.00000
     78     -17.0802      2.00000
     79     -17.0616      2.00000
     80     -17.0568      2.00000
     81     -17.0520      2.00000
     82     -17.0290      2.00000
     83     -17.0127      2.00000
     84     -17.0110      2.00000
     85     -17.0073      2.00000
     86     -16.9885      2.00000
     87     -16.9803      2.00000
     88     -16.9778      2.00000
     89     -16.9656      2.00000
     90     -16.9634      2.00000
     91     -16.9560      2.00000
     92     -16.9458      2.00000
     93     -16.9409      2.00000
     94     -16.9299      2.00000
     95     -16.9127      2.00000
     96     -16.9030      2.00000
     97     -16.8854      2.00000
     98     -16.8782      2.00000
     99     -16.8716      2.00000
    100     -16.8590      2.00000
    101     -16.8461      2.00000
    102     -16.8427      2.00000
    103     -16.8315      2.00000
    104     -16.8279      2.00000
    105     -16.8183      2.00000
    106     -16.8108      2.00000
    107     -16.8024      2.00000
    108     -16.7890      2.00000
    109     -16.7811      2.00000
    110     -16.7580      2.00000
    111     -16.7492      2.00000
    112     -16.7389      2.00000
    113     -16.7177      2.00000
    114     -16.7156      2.00000
    115     -16.7136      2.00000
    116     -16.7080      2.00000
    117     -16.6937      2.00000
    118     -16.6914      2.00000
    119     -16.6744      2.00000
    120     -16.6616      2.00000
    121     -16.6469      2.00000
    122     -16.6335      2.00000
    123     -16.6134      2.00000
    124     -16.6081      2.00000
    125     -16.6021      2.00000
    126     -16.5897      2.00000
    127     -16.5798      2.00000
    128     -16.5762      2.00000
    129     -16.5560      2.00000
    130     -16.5541      2.00000
    131     -16.5405      2.00000
    132     -16.5026      2.00000
    133     -16.5004      2.00000
    134     -16.4689      2.00000
    135     -16.4312      2.00000
    136     -16.4308      2.00000
    137     -16.4132      2.00000
    138     -16.3660      2.00000
    139     -16.3570      2.00000
    140     -15.7473      2.00000
    141     -15.6787      2.00000
    142     -15.6670      2.00000
    143     -15.6337      2.00000
    144     -15.5579      2.00000
    145     -15.5016      2.00000
    146     -15.4705      2.00000
    147     -15.4629      2.00000
    148     -15.4405      2.00000
    149     -15.4348      2.00000
    150     -15.4149      2.00000
    151     -15.3838      2.00000
    152     -15.3510      2.00000
    153     -15.3487      2.00000
    154     -15.3461      2.00000
    155     -15.3344      2.00000
    156     -15.3276      2.00000
    157     -15.2936      2.00000
    158     -15.2747      2.00000
    159     -15.2674      2.00000
    160     -15.2385      2.00000
    161     -15.2076      2.00000
    162     -15.1938      2.00000
    163     -15.1909      2.00000
    164     -15.1862      2.00000
    165     -15.1833      2.00000
    166     -15.1623      2.00000
    167     -15.1458      2.00000
    168     -15.1342      2.00000
    169     -15.1280      2.00000
    170     -15.1187      2.00000
    171     -15.1030      2.00000
    172     -15.1000      2.00000
    173     -15.0787      2.00000
    174     -15.0705      2.00000
    175     -15.0701      2.00000
    176     -15.0228      2.00000
    177     -15.0074      2.00000
    178     -15.0053      2.00000
    179     -14.9868      2.00000
    180     -14.9770      2.00000
    181     -14.9725      2.00000
    182     -14.9434      2.00000
    183     -14.9387      2.00000
    184     -14.9331      2.00000
    185     -14.9292      2.00000
    186     -14.9037      2.00000
    187     -14.8796      2.00000
    188     -14.8726      2.00000
    189     -14.8417      2.00000
    190     -14.8391      2.00000
    191     -14.8372      2.00000
    192     -14.7765      2.00000
    193     -14.7721      2.00000
    194     -14.7563      2.00000
    195     -14.6570      2.00000
    196     -14.6421      2.00000
    197     -14.5368      2.00000
    198     -14.4703      2.00000
    199      -6.1778      2.00000
    200      -5.4851      2.00000
    201      -5.2166      2.00000
    202      -5.1759      2.00000
    203      -5.1601      2.00000
    204      -5.1035      2.00000
    205      -5.0183      2.00000
    206      -4.9992      2.00000
    207      -4.9582      2.00000
    208      -4.9092      2.00000
    209      -4.8968      2.00000
    210      -4.8269      2.00000
    211      -4.7780      2.00000
    212      -4.7628      2.00000
    213      -4.6776      2.00000
    214      -4.6711      2.00000
    215      -4.6573      2.00000
    216      -4.6037      2.00000
    217      -4.6026      2.00000
    218      -3.3564      2.00000
    219      -3.3205      2.00000
    220      -3.2786      2.00000
    221      -3.2419      2.00000
    222      -3.1509      2.00000
    223      -3.1005      2.00000
    224      -3.0840      2.00000
    225      -3.0523      2.00000
    226      -3.0511      2.00000
    227      -2.9810      2.00000
    228      -2.9662      2.00000
    229      -2.9556      2.00000
    230      -2.9279      2.00000
    231      -2.9174      2.00000
    232      -2.8971      2.00000
    233      -2.8760      2.00000
    234      -2.8580      2.00000
    235      -2.8525      2.00000
    236      -2.8350      2.00000
    237      -2.8108      2.00000
    238      -2.7972      2.00000
    239      -2.7837      2.00000
    240      -2.7754      2.00000
    241      -2.7658      2.00000
    242      -2.7522      2.00000
    243      -2.7281      2.00000
    244      -2.7116      2.00000
    245      -2.6756      2.00000
    246      -2.6600      2.00000
    247      -2.6444      2.00000
    248      -2.6382      2.00000
    249      -2.6269      2.00000
    250      -2.6179      2.00000
    251      -2.5992      2.00000
    252      -2.5937      2.00000
    253      -2.5507      2.00000
    254      -2.5266      2.00000
    255      -2.5150      2.00000
    256      -2.5127      2.00000
    257      -2.4942      2.00000
    258      -2.4743      2.00000
    259      -2.4626      2.00000
    260      -2.4534      2.00000
    261      -2.3991      2.00000
    262      -2.3839      2.00000
    263      -2.3702      2.00000
    264      -2.3586      2.00000
    265      -2.3524      2.00000
    266      -2.3215      2.00000
    267      -2.3067      2.00000
    268      -2.2940      2.00000
    269      -2.2872      2.00000
    270      -2.2091      2.00000
    271      -2.2040      2.00000
    272      -2.1987      2.00000
    273      -2.1784      2.00000
    274      -2.1747      2.00000
    275      -2.1727      2.00000
    276      -1.9459      2.00000
    277      -1.6395      2.00000
    278      -1.3343      2.00000
    279      -1.2537      2.00000
    280      -1.2392      2.00000
    281      -1.0777      2.00000
    282      -1.0619      2.00000
    283      -1.0092      2.00000
    284      -0.9559      2.00000
    285      -0.9202      2.00000
    286      -0.9150      2.00000
    287      -0.8840      2.00000
    288      -0.8654      2.00000
    289      -0.8505      2.00000
    290      -0.8260      2.00000
    291      -0.7613      2.00000
    292      -0.7503      2.00000
    293      -0.7174      2.00000
    294      -0.7126      2.00000
    295      -0.6753      2.00000
    296      -0.6498      2.00000
    297      -0.6423      2.00000
    298      -0.6263      2.00000
    299      -0.6085      2.00000
    300      -0.5884      2.00000
    301      -0.5740      2.00000
    302      -0.5648      2.00000
    303      -0.5540      2.00000
    304      -0.5364      2.00000
    305      -0.5185      2.00000
    306      -0.4938      2.00000
    307      -0.4550      2.00000
    308      -0.4367      2.00000
    309      -0.4127      2.00000
    310      -0.4056      2.00000
    311      -0.4013      2.00000
    312      -0.3896      2.00000
    313      -0.3857      2.00000
    314      -0.3758      2.00000
    315      -0.3704      2.00000
    316      -0.3495      2.00000
    317      -0.3212      2.00000
    318      -0.3102      2.00000
    319      -0.2946      2.00000
    320      -0.2834      2.00000
    321      -0.2687      2.00000
    322      -0.2592      2.00000
    323      -0.2307      2.00000
    324      -0.2265      2.00000
    325      -0.1933      2.00000
    326      -0.1847      2.00000
    327      -0.1362      2.00000
    328      -0.1305      2.00000
    329      -0.1202      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0961      2.00000
    333      -0.0754      2.00000
    334      -0.0622      2.00000
    335      -0.0351      2.00000
    336      -0.0068      2.00000
    337       0.0005      2.00000
    338       0.0224      2.00000
    339       0.0594      2.00000
    340       0.0708      2.00000
    341       0.0899      2.00000
    342       0.1460      2.00000
    343       0.1556      2.00000
    344       0.1633      2.00000
    345       0.1741      2.00000
    346       0.2079      2.00000
    347       0.2205      2.00000
    348       0.2279      2.00000
    349       0.2613      2.00000
    350       0.2653      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2830      2.00000
    354       0.3084      2.00000
    355       0.3605      2.00000
    356       0.3665      2.00000
    357       0.3731      2.00000
    358       0.3902      2.00000
    359       0.3999      2.00000
    360       0.4309      2.00000
    361       0.4380      2.00000
    362       0.4448      2.00000
    363       0.5062      2.00000
    364       0.5099      2.00000
    365       0.5557      2.00000
    366       0.6333      2.00000
    367       0.6362      2.00000
    368       0.7339      2.00000
    369       0.7666      2.00000
    370       0.7882      2.00000
    371       0.8869      2.00000
    372       0.9091      2.00000
    373       0.9277      2.00000
    374       0.9800      2.00000
    375       0.9984      2.00000
    376       1.0069      2.00000
    377       1.0269      2.00000
    378       1.0337      2.00000
    379       1.0631      2.00000
    380       1.0642      2.00000
    381       1.0905      2.00000
    382       1.1106      2.00000
    383       1.1335      2.00000
    384       1.1546      2.00000
    385       1.1656      2.00000
    386       1.1724      2.00000
    387       1.1881      2.00000
    388       1.1979      2.00000
    389       1.2066      2.00000
    390       1.2290      2.00000
    391       1.2482      2.00000
    392       1.2781      2.00000
    393       1.2815      2.00000
    394       1.3012      2.00000
    395       1.3053      2.00000
    396       1.3086      2.00000
    397       1.3291      2.00000
    398       1.3600      2.00000
    399       1.3967      2.00000
    400       1.4105      2.00000
    401       1.4251      2.00000
    402       1.4374      2.00000
    403       1.4465      2.00000
    404       1.4672      2.00000
    405       1.4696      2.00000
    406       1.4758      2.00000
    407       1.4965      2.00000
    408       1.5106      2.00000
    409       1.5199      2.00000
    410       1.5572      2.00000
    411       1.5644      2.00000
    412       1.5742      2.00000
    413       1.6010      2.00000
    414       1.6104      2.00000
    415       1.6195      2.00000
    416       1.6378      2.00000
    417       1.6577      2.00000
    418       1.6861      2.00000
    419       1.7044      2.00000
    420       1.7221      2.00000
    421       1.7256      2.00000
    422       1.7557      2.00000
    423       1.7615      2.00000
    424       1.8232      2.00000
    425       1.8300      2.00000
    426       1.8429      2.00000
    427       1.8980      2.00000
    428       1.8991      2.00000
    429       1.9255      2.00000
    430       1.9745      2.00000
    431       1.9813      2.00000
    432       1.9944      2.00000
    433       7.0337      0.00000
    434       7.6773      0.00000
    435       7.7385      0.00000
    436       8.1233      0.00000
    437       8.1588      0.00000
    438       8.2552      0.00000
    439       8.3495      0.00000
    440       8.4145      0.00000
    441       8.4314      0.00000
    442       8.4866      0.00000
    443       8.5138      0.00000
    444       8.5560      0.00000
    445       8.5666      0.00000
    446       8.5933      0.00000
    447       8.6100      0.00000
    448       8.6444      0.00000
    449       8.7003      0.00000
    450       8.7089      0.00000
    451       8.7348      0.00000
    452       8.7510      0.00000
    453       8.7720      0.00000
    454       8.8057      0.00000
    455       8.8402      0.00000
    456       8.8562      0.00000
    457       8.8820      0.00000
    458       8.8912      0.00000
    459       8.9224      0.00000
    460       8.9289      0.00000
    461       8.9335      0.00000
    462       8.9393      0.00000
    463       8.9642      0.00000
    464       8.9697      0.00000
    465       8.9882      0.00000
    466       8.9968      0.00000
    467       9.0316      0.00000
    468       9.0479      0.00000
    469       9.0727      0.00000
    470       9.1036      0.00000
    471       9.1327      0.00000
    472       9.1765      0.00000
    473       9.1900      0.00000
    474       9.2111      0.00000
    475       9.2152      0.00000
    476       9.2274      0.00000
    477       9.2317      0.00000
    478       9.2599      0.00000
    479       9.2716      0.00000
    480       9.2909      0.00000
    481       9.2967      0.00000
    482       9.3043      0.00000
    483       9.3133      0.00000
    484       9.3275      0.00000
    485       9.3560      0.00000
    486       9.3801      0.00000
    487       9.3875      0.00000
    488       9.4194      0.00000
    489       9.4295      0.00000
    490       9.4421      0.00000
    491       9.4627      0.00000
    492       9.4665      0.00000
    493       9.4781      0.00000
    494       9.4811      0.00000
    495       9.5051      0.00000
    496       9.5161      0.00000
    497       9.5254      0.00000
    498       9.5532      0.00000
    499       9.5607      0.00000
    500       9.5828      0.00000
    501       9.6131      0.00000
    502       9.6155      0.00000
    503       9.6238      0.00000
    504       9.6370      0.00000
    505       9.6523      0.00000
    506       9.6603      0.00000
    507       9.6752      0.00000
    508       9.6780      0.00000
    509       9.6888      0.00000
    510       9.7168      0.00000
    511       9.7202      0.00000
    512       9.7314      0.00000
    513       9.7605      0.00000
    514       9.7626      0.00000
    515       9.7793      0.00000
    516       9.7961      0.00000
    517       9.8024      0.00000
    518       9.8061      0.00000
    519       9.8289      0.00000
    520       9.8439      0.00000
    521       9.8468      0.00000
    522       9.8657      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3668      2.00000
      2     -36.2165      2.00000
      3     -36.1936      2.00000
      4     -36.1671      2.00000
      5     -36.1491      2.00000
      6     -36.0875      2.00000
      7     -36.0676      2.00000
      8     -36.0202      2.00000
      9     -35.9745      2.00000
     10     -35.9595      2.00000
     11     -35.9222      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8438      2.00000
     15     -35.8222      2.00000
     16     -35.8154      2.00000
     17     -35.7598      2.00000
     18     -35.7366      2.00000
     19     -35.6847      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5896      2.00000
     23     -35.5784      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4728      2.00000
     29     -35.4461      2.00000
     30     -35.4428      2.00000
     31     -18.6548      2.00000
     32     -18.5638      2.00000
     33     -18.4945      2.00000
     34     -18.4369      2.00000
     35     -18.3565      2.00000
     36     -18.3233      2.00000
     37     -18.2700      2.00000
     38     -18.2410      2.00000
     39     -18.2000      2.00000
     40     -18.1625      2.00000
     41     -18.1047      2.00000
     42     -18.0818      2.00000
     43     -18.0618      2.00000
     44     -18.0488      2.00000
     45     -18.0291      2.00000
     46     -18.0067      2.00000
     47     -17.9752      2.00000
     48     -17.9196      2.00000
     49     -17.8668      2.00000
     50     -17.6232      2.00000
     51     -17.5945      2.00000
     52     -17.5036      2.00000
     53     -17.4834      2.00000
     54     -17.4646      2.00000
     55     -17.4477      2.00000
     56     -17.4277      2.00000
     57     -17.3848      2.00000
     58     -17.3620      2.00000
     59     -17.3302      2.00000
     60     -17.3193      2.00000
     61     -17.3114      2.00000
     62     -17.2787      2.00000
     63     -17.2705      2.00000
     64     -17.2554      2.00000
     65     -17.2365      2.00000
     66     -17.2259      2.00000
     67     -17.2126      2.00000
     68     -17.2053      2.00000
     69     -17.1792      2.00000
     70     -17.1640      2.00000
     71     -17.1590      2.00000
     72     -17.1522      2.00000
     73     -17.1434      2.00000
     74     -17.1345      2.00000
     75     -17.1208      2.00000
     76     -17.1166      2.00000
     77     -17.1077      2.00000
     78     -17.0798      2.00000
     79     -17.0677      2.00000
     80     -17.0599      2.00000
     81     -17.0550      2.00000
     82     -17.0339      2.00000
     83     -17.0301      2.00000
     84     -17.0163      2.00000
     85     -17.0040      2.00000
     86     -16.9903      2.00000
     87     -16.9841      2.00000
     88     -16.9804      2.00000
     89     -16.9715      2.00000
     90     -16.9628      2.00000
     91     -16.9522      2.00000
     92     -16.9431      2.00000
     93     -16.9371      2.00000
     94     -16.9294      2.00000
     95     -16.9196      2.00000
     96     -16.9022      2.00000
     97     -16.8908      2.00000
     98     -16.8819      2.00000
     99     -16.8601      2.00000
    100     -16.8478      2.00000
    101     -16.8442      2.00000
    102     -16.8392      2.00000
    103     -16.8377      2.00000
    104     -16.8247      2.00000
    105     -16.8212      2.00000
    106     -16.8107      2.00000
    107     -16.8015      2.00000
    108     -16.7752      2.00000
    109     -16.7696      2.00000
    110     -16.7663      2.00000
    111     -16.7517      2.00000
    112     -16.7423      2.00000
    113     -16.7341      2.00000
    114     -16.7259      2.00000
    115     -16.7187      2.00000
    116     -16.7152      2.00000
    117     -16.7059      2.00000
    118     -16.6834      2.00000
    119     -16.6667      2.00000
    120     -16.6564      2.00000
    121     -16.6318      2.00000
    122     -16.6289      2.00000
    123     -16.6110      2.00000
    124     -16.6068      2.00000
    125     -16.6019      2.00000
    126     -16.5883      2.00000
    127     -16.5855      2.00000
    128     -16.5738      2.00000
    129     -16.5600      2.00000
    130     -16.5513      2.00000
    131     -16.5389      2.00000
    132     -16.5151      2.00000
    133     -16.4877      2.00000
    134     -16.4750      2.00000
    135     -16.4450      2.00000
    136     -16.4163      2.00000
    137     -16.3976      2.00000
    138     -16.3786      2.00000
    139     -16.3606      2.00000
    140     -15.7453      2.00000
    141     -15.6857      2.00000
    142     -15.6697      2.00000
    143     -15.5971      2.00000
    144     -15.5515      2.00000
    145     -15.5132      2.00000
    146     -15.4951      2.00000
    147     -15.4746      2.00000
    148     -15.4337      2.00000
    149     -15.4172      2.00000
    150     -15.4100      2.00000
    151     -15.3923      2.00000
    152     -15.3787      2.00000
    153     -15.3564      2.00000
    154     -15.3385      2.00000
    155     -15.3251      2.00000
    156     -15.3133      2.00000
    157     -15.2871      2.00000
    158     -15.2753      2.00000
    159     -15.2604      2.00000
    160     -15.2376      2.00000
    161     -15.2210      2.00000
    162     -15.2169      2.00000
    163     -15.2011      2.00000
    164     -15.1890      2.00000
    165     -15.1800      2.00000
    166     -15.1569      2.00000
    167     -15.1523      2.00000
    168     -15.1451      2.00000
    169     -15.1288      2.00000
    170     -15.1210      2.00000
    171     -15.0978      2.00000
    172     -15.0817      2.00000
    173     -15.0712      2.00000
    174     -15.0646      2.00000
    175     -15.0604      2.00000
    176     -15.0521      2.00000
    177     -15.0267      2.00000
    178     -15.0138      2.00000
    179     -15.0076      2.00000
    180     -14.9806      2.00000
    181     -14.9658      2.00000
    182     -14.9569      2.00000
    183     -14.9410      2.00000
    184     -14.9279      2.00000
    185     -14.9009      2.00000
    186     -14.8983      2.00000
    187     -14.8773      2.00000
    188     -14.8657      2.00000
    189     -14.8428      2.00000
    190     -14.8385      2.00000
    191     -14.8049      2.00000
    192     -14.7856      2.00000
    193     -14.7691      2.00000
    194     -14.7477      2.00000
    195     -14.6424      2.00000
    196     -14.6321      2.00000
    197     -14.5258      2.00000
    198     -14.4746      2.00000
    199      -6.1887      2.00000
    200      -5.3751      2.00000
    201      -5.2754      2.00000
    202      -5.1887      2.00000
    203      -5.1271      2.00000
    204      -5.0484      2.00000
    205      -5.0301      2.00000
    206      -5.0001      2.00000
    207      -4.9516      2.00000
    208      -4.9145      2.00000
    209      -4.9078      2.00000
    210      -4.8257      2.00000
    211      -4.8028      2.00000
    212      -4.7804      2.00000
    213      -4.7152      2.00000
    214      -4.6849      2.00000
    215      -4.6668      2.00000
    216      -4.6150      2.00000
    217      -4.5473      2.00000
    218      -3.5722      2.00000
    219      -3.4392      2.00000
    220      -3.3320      2.00000
    221      -3.2473      2.00000
    222      -3.1623      2.00000
    223      -3.1506      2.00000
    224      -3.1212      2.00000
    225      -3.1034      2.00000
    226      -3.0725      2.00000
    227      -3.0295      2.00000
    228      -3.0015      2.00000
    229      -2.9777      2.00000
    230      -2.9757      2.00000
    231      -2.9495      2.00000
    232      -2.9210      2.00000
    233      -2.9071      2.00000
    234      -2.8717      2.00000
    235      -2.8451      2.00000
    236      -2.8247      2.00000
    237      -2.8146      2.00000
    238      -2.7997      2.00000
    239      -2.7666      2.00000
    240      -2.7606      2.00000
    241      -2.7521      2.00000
    242      -2.7407      2.00000
    243      -2.7166      2.00000
    244      -2.7045      2.00000
    245      -2.6834      2.00000
    246      -2.6692      2.00000
    247      -2.6472      2.00000
    248      -2.6221      2.00000
    249      -2.6103      2.00000
    250      -2.6028      2.00000
    251      -2.5859      2.00000
    252      -2.5591      2.00000
    253      -2.5437      2.00000
    254      -2.5316      2.00000
    255      -2.5204      2.00000
    256      -2.5158      2.00000
    257      -2.4951      2.00000
    258      -2.4496      2.00000
    259      -2.4292      2.00000
    260      -2.4022      2.00000
    261      -2.3883      2.00000
    262      -2.3835      2.00000
    263      -2.3670      2.00000
    264      -2.3311      2.00000
    265      -2.3062      2.00000
    266      -2.2867      2.00000
    267      -2.2636      2.00000
    268      -2.2430      2.00000
    269      -2.2283      2.00000
    270      -2.2214      2.00000
    271      -2.1800      2.00000
    272      -2.1464      2.00000
    273      -2.1257      2.00000
    274      -2.0993      2.00000
    275      -2.0666      2.00000
    276      -1.9460      2.00000
    277      -1.6333      2.00000
    278      -1.3068      2.00000
    279      -1.1950      2.00000
    280      -1.0787      2.00000
    281      -1.0654      2.00000
    282      -1.0151      2.00000
    283      -0.9712      2.00000
    284      -0.9437      2.00000
    285      -0.9163      2.00000
    286      -0.8671      2.00000
    287      -0.8255      2.00000
    288      -0.8102      2.00000
    289      -0.8078      2.00000
    290      -0.7739      2.00000
    291      -0.7683      2.00000
    292      -0.7421      2.00000
    293      -0.7169      2.00000
    294      -0.7110      2.00000
    295      -0.6759      2.00000
    296      -0.6633      2.00000
    297      -0.6576      2.00000
    298      -0.6307      2.00000
    299      -0.6149      2.00000
    300      -0.6029      2.00000
    301      -0.5887      2.00000
    302      -0.5743      2.00000
    303      -0.5541      2.00000
    304      -0.5279      2.00000
    305      -0.5120      2.00000
    306      -0.4886      2.00000
    307      -0.4834      2.00000
    308      -0.4541      2.00000
    309      -0.4458      2.00000
    310      -0.4228      2.00000
    311      -0.3959      2.00000
    312      -0.3949      2.00000
    313      -0.3689      2.00000
    314      -0.3660      2.00000
    315      -0.3549      2.00000
    316      -0.3294      2.00000
    317      -0.3211      2.00000
    318      -0.3148      2.00000
    319      -0.3053      2.00000
    320      -0.2953      2.00000
    321      -0.2626      2.00000
    322      -0.2442      2.00000
    323      -0.2365      2.00000
    324      -0.2271      2.00000
    325      -0.2177      2.00000
    326      -0.2050      2.00000
    327      -0.1792      2.00000
    328      -0.1588      2.00000
    329      -0.1513      2.00000
    330      -0.1332      2.00000
    331      -0.1268      2.00000
    332      -0.1060      2.00000
    333      -0.0747      2.00000
    334      -0.0607      2.00000
    335      -0.0516      2.00000
    336      -0.0172      2.00000
    337       0.0039      2.00000
    338       0.0124      2.00000
    339       0.0330      2.00000
    340       0.0424      2.00000
    341       0.0528      2.00000
    342       0.0801      2.00000
    343       0.0931      2.00000
    344       0.1121      2.00000
    345       0.1520      2.00000
    346       0.1562      2.00000
    347       0.1960      2.00000
    348       0.2049      2.00000
    349       0.2176      2.00000
    350       0.2306      2.00000
    351       0.2474      2.00000
    352       0.2762      2.00000
    353       0.2911      2.00000
    354       0.3219      2.00000
    355       0.3273      2.00000
    356       0.3699      2.00000
    357       0.4046      2.00000
    358       0.4138      2.00000
    359       0.4464      2.00000
    360       0.4604      2.00000
    361       0.4760      2.00000
    362       0.5138      2.00000
    363       0.5349      2.00000
    364       0.5716      2.00000
    365       0.6211      2.00000
    366       0.6715      2.00000
    367       0.6901      2.00000
    368       0.7059      2.00000
    369       0.7131      2.00000
    370       0.7399      2.00000
    371       0.8227      2.00000
    372       0.9005      2.00000
    373       0.9161      2.00000
    374       0.9528      2.00000
    375       0.9815      2.00000
    376       0.9848      2.00000
    377       1.0448      2.00000
    378       1.0641      2.00000
    379       1.0669      2.00000
    380       1.0880      2.00000
    381       1.1118      2.00000
    382       1.1211      2.00000
    383       1.1337      2.00000
    384       1.1689      2.00000
    385       1.1951      2.00000
    386       1.2119      2.00000
    387       1.2172      2.00000
    388       1.2355      2.00000
    389       1.2476      2.00000
    390       1.2626      2.00000
    391       1.2706      2.00000
    392       1.2817      2.00000
    393       1.2948      2.00000
    394       1.3163      2.00000
    395       1.3192      2.00000
    396       1.3266      2.00000
    397       1.3475      2.00000
    398       1.3679      2.00000
    399       1.3923      2.00000
    400       1.4020      2.00000
    401       1.4074      2.00000
    402       1.4226      2.00000
    403       1.4402      2.00000
    404       1.4513      2.00000
    405       1.4591      2.00000
    406       1.4596      2.00000
    407       1.4836      2.00000
    408       1.4986      2.00000
    409       1.5061      2.00000
    410       1.5150      2.00000
    411       1.5548      2.00000
    412       1.5593      2.00000
    413       1.5811      2.00000
    414       1.5843      2.00000
    415       1.5996      2.00000
    416       1.6140      2.00000
    417       1.6236      2.00000
    418       1.6437      2.00000
    419       1.6766      2.00000
    420       1.7063      2.00000
    421       1.7221      2.00000
    422       1.7413      2.00000
    423       1.7464      2.00000
    424       1.7593      2.00000
    425       1.7664      2.00000
    426       1.7977      2.00000
    427       1.8285      2.00000
    428       1.8818      2.00000
    429       1.9216      2.00000
    430       1.9321      2.00000
    431       1.9941      2.00000
    432       2.0284      2.00000
    433       7.6173      0.00000
    434       7.9590      0.00000
    435       8.0489      0.00000
    436       8.1098      0.00000
    437       8.1937      0.00000
    438       8.2192      0.00000
    439       8.2926      0.00000
    440       8.3904      0.00000
    441       8.4114      0.00000
    442       8.4527      0.00000
    443       8.4780      0.00000
    444       8.5158      0.00000
    445       8.5426      0.00000
    446       8.5971      0.00000
    447       8.6067      0.00000
    448       8.6465      0.00000
    449       8.6520      0.00000
    450       8.6723      0.00000
    451       8.7021      0.00000
    452       8.7521      0.00000
    453       8.7707      0.00000
    454       8.8009      0.00000
    455       8.8054      0.00000
    456       8.8218      0.00000
    457       8.8487      0.00000
    458       8.8640      0.00000
    459       8.8858      0.00000
    460       8.9170      0.00000
    461       8.9212      0.00000
    462       8.9683      0.00000
    463       8.9870      0.00000
    464       9.0012      0.00000
    465       9.0172      0.00000
    466       9.0539      0.00000
    467       9.0775      0.00000
    468       9.0878      0.00000
    469       9.1095      0.00000
    470       9.1215      0.00000
    471       9.1487      0.00000
    472       9.1523      0.00000
    473       9.1598      0.00000
    474       9.1713      0.00000
    475       9.2019      0.00000
    476       9.2122      0.00000
    477       9.2424      0.00000
    478       9.2525      0.00000
    479       9.2627      0.00000
    480       9.2782      0.00000
    481       9.2878      0.00000
    482       9.2906      0.00000
    483       9.3065      0.00000
    484       9.3272      0.00000
    485       9.3438      0.00000
    486       9.3587      0.00000
    487       9.3623      0.00000
    488       9.3807      0.00000
    489       9.3899      0.00000
    490       9.4078      0.00000
    491       9.4298      0.00000
    492       9.4373      0.00000
    493       9.4458      0.00000
    494       9.4645      0.00000
    495       9.4973      0.00000
    496       9.5019      0.00000
    497       9.5201      0.00000
    498       9.5376      0.00000
    499       9.5440      0.00000
    500       9.5667      0.00000
    501       9.5765      0.00000
    502       9.5842      0.00000
    503       9.5941      0.00000
    504       9.5972      0.00000
    505       9.6154      0.00000
    506       9.6313      0.00000
    507       9.6474      0.00000
    508       9.6595      0.00000
    509       9.6697      0.00000
    510       9.6768      0.00000
    511       9.6921      0.00000
    512       9.7028      0.00000
    513       9.7118      0.00000
    514       9.7377      0.00000
    515       9.7488      0.00000
    516       9.7603      0.00000
    517       9.7920      0.00000
    518       9.8099      0.00000
    519       9.8184      0.00000
    520       9.8321      0.00000
    521       9.8499      0.00000
    522       9.8674      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3668      2.00000
      2     -36.2165      2.00000
      3     -36.1936      2.00000
      4     -36.1671      2.00000
      5     -36.1491      2.00000
      6     -36.0875      2.00000
      7     -36.0676      2.00000
      8     -36.0202      2.00000
      9     -35.9745      2.00000
     10     -35.9595      2.00000
     11     -35.9222      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8438      2.00000
     15     -35.8222      2.00000
     16     -35.8154      2.00000
     17     -35.7598      2.00000
     18     -35.7366      2.00000
     19     -35.6847      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5896      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4728      2.00000
     29     -35.4461      2.00000
     30     -35.4428      2.00000
     31     -18.6513      2.00000
     32     -18.5349      2.00000
     33     -18.5272      2.00000
     34     -18.4258      2.00000
     35     -18.3797      2.00000
     36     -18.3194      2.00000
     37     -18.2580      2.00000
     38     -18.2508      2.00000
     39     -18.1977      2.00000
     40     -18.1687      2.00000
     41     -18.0955      2.00000
     42     -18.0837      2.00000
     43     -18.0597      2.00000
     44     -18.0559      2.00000
     45     -18.0291      2.00000
     46     -18.0030      2.00000
     47     -17.9761      2.00000
     48     -17.9277      2.00000
     49     -17.8652      2.00000
     50     -17.6040      2.00000
     51     -17.5733      2.00000
     52     -17.5172      2.00000
     53     -17.4974      2.00000
     54     -17.4436      2.00000
     55     -17.4229      2.00000
     56     -17.4134      2.00000
     57     -17.4070      2.00000
     58     -17.3621      2.00000
     59     -17.3560      2.00000
     60     -17.3275      2.00000
     61     -17.3176      2.00000
     62     -17.2950      2.00000
     63     -17.2648      2.00000
     64     -17.2540      2.00000
     65     -17.2377      2.00000
     66     -17.2218      2.00000
     67     -17.2149      2.00000
     68     -17.2067      2.00000
     69     -17.1986      2.00000
     70     -17.1640      2.00000
     71     -17.1531      2.00000
     72     -17.1431      2.00000
     73     -17.1354      2.00000
     74     -17.1226      2.00000
     75     -17.1202      2.00000
     76     -17.1109      2.00000
     77     -17.0959      2.00000
     78     -17.0908      2.00000
     79     -17.0768      2.00000
     80     -17.0673      2.00000
     81     -17.0450      2.00000
     82     -17.0390      2.00000
     83     -17.0314      2.00000
     84     -17.0194      2.00000
     85     -17.0054      2.00000
     86     -17.0003      2.00000
     87     -16.9920      2.00000
     88     -16.9804      2.00000
     89     -16.9681      2.00000
     90     -16.9640      2.00000
     91     -16.9483      2.00000
     92     -16.9464      2.00000
     93     -16.9339      2.00000
     94     -16.9255      2.00000
     95     -16.9140      2.00000
     96     -16.8955      2.00000
     97     -16.8914      2.00000
     98     -16.8854      2.00000
     99     -16.8732      2.00000
    100     -16.8536      2.00000
    101     -16.8451      2.00000
    102     -16.8420      2.00000
    103     -16.8369      2.00000
    104     -16.8274      2.00000
    105     -16.8170      2.00000
    106     -16.8109      2.00000
    107     -16.7970      2.00000
    108     -16.7732      2.00000
    109     -16.7669      2.00000
    110     -16.7536      2.00000
    111     -16.7487      2.00000
    112     -16.7431      2.00000
    113     -16.7330      2.00000
    114     -16.7213      2.00000
    115     -16.7153      2.00000
    116     -16.7100      2.00000
    117     -16.7041      2.00000
    118     -16.6945      2.00000
    119     -16.6769      2.00000
    120     -16.6529      2.00000
    121     -16.6398      2.00000
    122     -16.6279      2.00000
    123     -16.6160      2.00000
    124     -16.6055      2.00000
    125     -16.5960      2.00000
    126     -16.5920      2.00000
    127     -16.5853      2.00000
    128     -16.5680      2.00000
    129     -16.5556      2.00000
    130     -16.5531      2.00000
    131     -16.5368      2.00000
    132     -16.5141      2.00000
    133     -16.4935      2.00000
    134     -16.4709      2.00000
    135     -16.4434      2.00000
    136     -16.4104      2.00000
    137     -16.3997      2.00000
    138     -16.3851      2.00000
    139     -16.3556      2.00000
    140     -15.7266      2.00000
    141     -15.6773      2.00000
    142     -15.6631      2.00000
    143     -15.6080      2.00000
    144     -15.5534      2.00000
    145     -15.5069      2.00000
    146     -15.4917      2.00000
    147     -15.4862      2.00000
    148     -15.4500      2.00000
    149     -15.4333      2.00000
    150     -15.4251      2.00000
    151     -15.3867      2.00000
    152     -15.3637      2.00000
    153     -15.3581      2.00000
    154     -15.3442      2.00000
    155     -15.3354      2.00000
    156     -15.3148      2.00000
    157     -15.2840      2.00000
    158     -15.2773      2.00000
    159     -15.2622      2.00000
    160     -15.2296      2.00000
    161     -15.2156      2.00000
    162     -15.2127      2.00000
    163     -15.1938      2.00000
    164     -15.1880      2.00000
    165     -15.1841      2.00000
    166     -15.1617      2.00000
    167     -15.1537      2.00000
    168     -15.1441      2.00000
    169     -15.1233      2.00000
    170     -15.1167      2.00000
    171     -15.1076      2.00000
    172     -15.0852      2.00000
    173     -15.0672      2.00000
    174     -15.0633      2.00000
    175     -15.0576      2.00000
    176     -15.0561      2.00000
    177     -15.0167      2.00000
    178     -15.0153      2.00000
    179     -15.0074      2.00000
    180     -14.9773      2.00000
    181     -14.9671      2.00000
    182     -14.9543      2.00000
    183     -14.9439      2.00000
    184     -14.9221      2.00000
    185     -14.9036      2.00000
    186     -14.9024      2.00000
    187     -14.8799      2.00000
    188     -14.8611      2.00000
    189     -14.8475      2.00000
    190     -14.8403      2.00000
    191     -14.8031      2.00000
    192     -14.7820      2.00000
    193     -14.7730      2.00000
    194     -14.7455      2.00000
    195     -14.6427      2.00000
    196     -14.6326      2.00000
    197     -14.5260      2.00000
    198     -14.4746      2.00000
    199      -6.1861      2.00000
    200      -5.3644      2.00000
    201      -5.2756      2.00000
    202      -5.2082      2.00000
    203      -5.1315      2.00000
    204      -5.0459      2.00000
    205      -5.0200      2.00000
    206      -4.9989      2.00000
    207      -4.9458      2.00000
    208      -4.9202      2.00000
    209      -4.9106      2.00000
    210      -4.8186      2.00000
    211      -4.8028      2.00000
    212      -4.7808      2.00000
    213      -4.7090      2.00000
    214      -4.6876      2.00000
    215      -4.6688      2.00000
    216      -4.6179      2.00000
    217      -4.5488      2.00000
    218      -3.5572      2.00000
    219      -3.4045      2.00000
    220      -3.2925      2.00000
    221      -3.2535      2.00000
    222      -3.1912      2.00000
    223      -3.1511      2.00000
    224      -3.1331      2.00000
    225      -3.1095      2.00000
    226      -3.0713      2.00000
    227      -3.0372      2.00000
    228      -3.0100      2.00000
    229      -2.9780      2.00000
    230      -2.9685      2.00000
    231      -2.9658      2.00000
    232      -2.9540      2.00000
    233      -2.9167      2.00000
    234      -2.8852      2.00000
    235      -2.8778      2.00000
    236      -2.8329      2.00000
    237      -2.8079      2.00000
    238      -2.7945      2.00000
    239      -2.7687      2.00000
    240      -2.7578      2.00000
    241      -2.7404      2.00000
    242      -2.7225      2.00000
    243      -2.7150      2.00000
    244      -2.7058      2.00000
    245      -2.6885      2.00000
    246      -2.6825      2.00000
    247      -2.6610      2.00000
    248      -2.6399      2.00000
    249      -2.6292      2.00000
    250      -2.5991      2.00000
    251      -2.5832      2.00000
    252      -2.5515      2.00000
    253      -2.5383      2.00000
    254      -2.5307      2.00000
    255      -2.5075      2.00000
    256      -2.4968      2.00000
    257      -2.4858      2.00000
    258      -2.4524      2.00000
    259      -2.4199      2.00000
    260      -2.4028      2.00000
    261      -2.3882      2.00000
    262      -2.3697      2.00000
    263      -2.3636      2.00000
    264      -2.3333      2.00000
    265      -2.2951      2.00000
    266      -2.2829      2.00000
    267      -2.2740      2.00000
    268      -2.2358      2.00000
    269      -2.2260      2.00000
    270      -2.2165      2.00000
    271      -2.1742      2.00000
    272      -2.1463      2.00000
    273      -2.1234      2.00000
    274      -2.1017      2.00000
    275      -2.0667      2.00000
    276      -1.9464      2.00000
    277      -1.6333      2.00000
    278      -1.2357      2.00000
    279      -1.1880      2.00000
    280      -1.1068      2.00000
    281      -1.0816      2.00000
    282      -1.0213      2.00000
    283      -0.9638      2.00000
    284      -0.9454      2.00000
    285      -0.9229      2.00000
    286      -0.8655      2.00000
    287      -0.8475      2.00000
    288      -0.8165      2.00000
    289      -0.8093      2.00000
    290      -0.7871      2.00000
    291      -0.7662      2.00000
    292      -0.7354      2.00000
    293      -0.7210      2.00000
    294      -0.7086      2.00000
    295      -0.6931      2.00000
    296      -0.6814      2.00000
    297      -0.6436      2.00000
    298      -0.6199      2.00000
    299      -0.6184      2.00000
    300      -0.6042      2.00000
    301      -0.5765      2.00000
    302      -0.5649      2.00000
    303      -0.5553      2.00000
    304      -0.5287      2.00000
    305      -0.5250      2.00000
    306      -0.4884      2.00000
    307      -0.4692      2.00000
    308      -0.4652      2.00000
    309      -0.4575      2.00000
    310      -0.4308      2.00000
    311      -0.4113      2.00000
    312      -0.4026      2.00000
    313      -0.3673      2.00000
    314      -0.3632      2.00000
    315      -0.3508      2.00000
    316      -0.3332      2.00000
    317      -0.3230      2.00000
    318      -0.3150      2.00000
    319      -0.2975      2.00000
    320      -0.2785      2.00000
    321      -0.2751      2.00000
    322      -0.2442      2.00000
    323      -0.2416      2.00000
    324      -0.2384      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1551      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1315      2.00000
    332      -0.1151      2.00000
    333      -0.0723      2.00000
    334      -0.0591      2.00000
    335      -0.0352      2.00000
    336      -0.0210      2.00000
    337      -0.0041      2.00000
    338       0.0004      2.00000
    339       0.0270      2.00000
    340       0.0415      2.00000
    341       0.0626      2.00000
    342       0.0760      2.00000
    343       0.0887      2.00000
    344       0.1273      2.00000
    345       0.1580      2.00000
    346       0.1742      2.00000
    347       0.1778      2.00000
    348       0.2060      2.00000
    349       0.2235      2.00000
    350       0.2382      2.00000
    351       0.2544      2.00000
    352       0.2729      2.00000
    353       0.3017      2.00000
    354       0.3197      2.00000
    355       0.3305      2.00000
    356       0.3658      2.00000
    357       0.3917      2.00000
    358       0.4158      2.00000
    359       0.4391      2.00000
    360       0.4617      2.00000
    361       0.4830      2.00000
    362       0.5080      2.00000
    363       0.5321      2.00000
    364       0.5676      2.00000
    365       0.6234      2.00000
    366       0.6746      2.00000
    367       0.6852      2.00000
    368       0.7053      2.00000
    369       0.7087      2.00000
    370       0.7695      2.00000
    371       0.8242      2.00000
    372       0.8781      2.00000
    373       0.9256      2.00000
    374       0.9626      2.00000
    375       0.9926      2.00000
    376       1.0119      2.00000
    377       1.0446      2.00000
    378       1.0593      2.00000
    379       1.0797      2.00000
    380       1.0861      2.00000
    381       1.1162      2.00000
    382       1.1200      2.00000
    383       1.1369      2.00000
    384       1.1630      2.00000
    385       1.1870      2.00000
    386       1.1960      2.00000
    387       1.2153      2.00000
    388       1.2347      2.00000
    389       1.2570      2.00000
    390       1.2616      2.00000
    391       1.2735      2.00000
    392       1.2843      2.00000
    393       1.2910      2.00000
    394       1.3144      2.00000
    395       1.3270      2.00000
    396       1.3373      2.00000
    397       1.3572      2.00000
    398       1.3716      2.00000
    399       1.3968      2.00000
    400       1.3998      2.00000
    401       1.4080      2.00000
    402       1.4196      2.00000
    403       1.4319      2.00000
    404       1.4421      2.00000
    405       1.4622      2.00000
    406       1.4727      2.00000
    407       1.4769      2.00000
    408       1.4856      2.00000
    409       1.4952      2.00000
    410       1.5032      2.00000
    411       1.5436      2.00000
    412       1.5543      2.00000
    413       1.5720      2.00000
    414       1.5836      2.00000
    415       1.5984      2.00000
    416       1.6161      2.00000
    417       1.6271      2.00000
    418       1.6690      2.00000
    419       1.6773      2.00000
    420       1.7120      2.00000
    421       1.7278      2.00000
    422       1.7317      2.00000
    423       1.7434      2.00000
    424       1.7566      2.00000
    425       1.7723      2.00000
    426       1.7988      2.00000
    427       1.8283      2.00000
    428       1.8834      2.00000
    429       1.9162      2.00000
    430       1.9347      2.00000
    431       1.9963      2.00000
    432       2.0288      2.00000
    433       7.6416      0.00000
    434       7.9543      0.00000
    435       8.0708      0.00000
    436       8.1188      0.00000
    437       8.1632      0.00000
    438       8.1961      0.00000
    439       8.3058      0.00000
    440       8.3938      0.00000
    441       8.4005      0.00000
    442       8.4382      0.00000
    443       8.4686      0.00000
    444       8.4910      0.00000
    445       8.5246      0.00000
    446       8.5715      0.00000
    447       8.6097      0.00000
    448       8.6160      0.00000
    449       8.6474      0.00000
    450       8.7064      0.00000
    451       8.7372      0.00000
    452       8.7735      0.00000
    453       8.7864      0.00000
    454       8.8004      0.00000
    455       8.8142      0.00000
    456       8.8318      0.00000
    457       8.8551      0.00000
    458       8.9019      0.00000
    459       8.9148      0.00000
    460       8.9178      0.00000
    461       8.9471      0.00000
    462       8.9542      0.00000
    463       8.9778      0.00000
    464       8.9896      0.00000
    465       9.0286      0.00000
    466       9.0447      0.00000
    467       9.0701      0.00000
    468       9.0781      0.00000
    469       9.1029      0.00000
    470       9.1159      0.00000
    471       9.1248      0.00000
    472       9.1398      0.00000
    473       9.1600      0.00000
    474       9.1806      0.00000
    475       9.1941      0.00000
    476       9.2046      0.00000
    477       9.2389      0.00000
    478       9.2431      0.00000
    479       9.2551      0.00000
    480       9.2823      0.00000
    481       9.2861      0.00000
    482       9.2973      0.00000
    483       9.3152      0.00000
    484       9.3311      0.00000
    485       9.3390      0.00000
    486       9.3458      0.00000
    487       9.3596      0.00000
    488       9.3761      0.00000
    489       9.3837      0.00000
    490       9.4053      0.00000
    491       9.4271      0.00000
    492       9.4502      0.00000
    493       9.4591      0.00000
    494       9.4674      0.00000
    495       9.4833      0.00000
    496       9.5014      0.00000
    497       9.5150      0.00000
    498       9.5264      0.00000
    499       9.5431      0.00000
    500       9.5504      0.00000
    501       9.5713      0.00000
    502       9.5810      0.00000
    503       9.5865      0.00000
    504       9.5959      0.00000
    505       9.6132      0.00000
    506       9.6231      0.00000
    507       9.6415      0.00000
    508       9.6523      0.00000
    509       9.6533      0.00000
    510       9.6743      0.00000
    511       9.6841      0.00000
    512       9.6946      0.00000
    513       9.7138      0.00000
    514       9.7329      0.00000
    515       9.7562      0.00000
    516       9.7741      0.00000
    517       9.7900      0.00000
    518       9.7931      0.00000
    519       9.8018      0.00000
    520       9.8362      0.00000
    521       9.8524      0.00000
    522       9.8555      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3668      2.00000
      2     -36.2165      2.00000
      3     -36.1936      2.00000
      4     -36.1671      2.00000
      5     -36.1491      2.00000
      6     -36.0875      2.00000
      7     -36.0676      2.00000
      8     -36.0202      2.00000
      9     -35.9745      2.00000
     10     -35.9595      2.00000
     11     -35.9222      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8438      2.00000
     15     -35.8222      2.00000
     16     -35.8154      2.00000
     17     -35.7598      2.00000
     18     -35.7366      2.00000
     19     -35.6847      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5896      2.00000
     23     -35.5784      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4728      2.00000
     29     -35.4461      2.00000
     30     -35.4428      2.00000
     31     -18.6408      2.00000
     32     -18.5425      2.00000
     33     -18.5188      2.00000
     34     -18.4413      2.00000
     35     -18.3489      2.00000
     36     -18.3207      2.00000
     37     -18.2700      2.00000
     38     -18.2400      2.00000
     39     -18.2015      2.00000
     40     -18.1707      2.00000
     41     -18.1095      2.00000
     42     -18.0846      2.00000
     43     -18.0825      2.00000
     44     -18.0611      2.00000
     45     -18.0299      2.00000
     46     -18.0007      2.00000
     47     -17.9809      2.00000
     48     -17.9272      2.00000
     49     -17.8630      2.00000
     50     -17.6215      2.00000
     51     -17.5417      2.00000
     52     -17.5049      2.00000
     53     -17.4924      2.00000
     54     -17.4808      2.00000
     55     -17.4507      2.00000
     56     -17.3914      2.00000
     57     -17.3718      2.00000
     58     -17.3451      2.00000
     59     -17.3336      2.00000
     60     -17.3225      2.00000
     61     -17.3038      2.00000
     62     -17.2921      2.00000
     63     -17.2795      2.00000
     64     -17.2685      2.00000
     65     -17.2444      2.00000
     66     -17.2361      2.00000
     67     -17.2135      2.00000
     68     -17.2084      2.00000
     69     -17.1946      2.00000
     70     -17.1717      2.00000
     71     -17.1655      2.00000
     72     -17.1440      2.00000
     73     -17.1346      2.00000
     74     -17.1263      2.00000
     75     -17.1128      2.00000
     76     -17.1124      2.00000
     77     -17.0976      2.00000
     78     -17.0779      2.00000
     79     -17.0733      2.00000
     80     -17.0604      2.00000
     81     -17.0527      2.00000
     82     -17.0398      2.00000
     83     -17.0367      2.00000
     84     -17.0180      2.00000
     85     -17.0105      2.00000
     86     -16.9927      2.00000
     87     -16.9853      2.00000
     88     -16.9769      2.00000
     89     -16.9687      2.00000
     90     -16.9621      2.00000
     91     -16.9584      2.00000
     92     -16.9453      2.00000
     93     -16.9401      2.00000
     94     -16.9234      2.00000
     95     -16.9096      2.00000
     96     -16.9005      2.00000
     97     -16.8882      2.00000
     98     -16.8840      2.00000
     99     -16.8721      2.00000
    100     -16.8625      2.00000
    101     -16.8508      2.00000
    102     -16.8439      2.00000
    103     -16.8321      2.00000
    104     -16.8265      2.00000
    105     -16.8205      2.00000
    106     -16.8147      2.00000
    107     -16.7874      2.00000
    108     -16.7746      2.00000
    109     -16.7653      2.00000
    110     -16.7570      2.00000
    111     -16.7456      2.00000
    112     -16.7435      2.00000
    113     -16.7301      2.00000
    114     -16.7221      2.00000
    115     -16.7169      2.00000
    116     -16.7142      2.00000
    117     -16.7087      2.00000
    118     -16.6892      2.00000
    119     -16.6705      2.00000
    120     -16.6418      2.00000
    121     -16.6400      2.00000
    122     -16.6312      2.00000
    123     -16.6174      2.00000
    124     -16.6082      2.00000
    125     -16.5992      2.00000
    126     -16.5878      2.00000
    127     -16.5863      2.00000
    128     -16.5754      2.00000
    129     -16.5533      2.00000
    130     -16.5492      2.00000
    131     -16.5403      2.00000
    132     -16.5174      2.00000
    133     -16.4876      2.00000
    134     -16.4691      2.00000
    135     -16.4487      2.00000
    136     -16.4127      2.00000
    137     -16.3994      2.00000
    138     -16.3810      2.00000
    139     -16.3574      2.00000
    140     -15.7551      2.00000
    141     -15.6757      2.00000
    142     -15.6389      2.00000
    143     -15.5994      2.00000
    144     -15.5559      2.00000
    145     -15.5078      2.00000
    146     -15.4931      2.00000
    147     -15.4832      2.00000
    148     -15.4573      2.00000
    149     -15.4371      2.00000
    150     -15.4044      2.00000
    151     -15.3797      2.00000
    152     -15.3612      2.00000
    153     -15.3484      2.00000
    154     -15.3431      2.00000
    155     -15.3369      2.00000
    156     -15.3152      2.00000
    157     -15.2887      2.00000
    158     -15.2708      2.00000
    159     -15.2598      2.00000
    160     -15.2435      2.00000
    161     -15.2274      2.00000
    162     -15.2137      2.00000
    163     -15.1935      2.00000
    164     -15.1911      2.00000
    165     -15.1862      2.00000
    166     -15.1591      2.00000
    167     -15.1487      2.00000
    168     -15.1451      2.00000
    169     -15.1345      2.00000
    170     -15.1236      2.00000
    171     -15.0969      2.00000
    172     -15.0856      2.00000
    173     -15.0732      2.00000
    174     -15.0618      2.00000
    175     -15.0559      2.00000
    176     -15.0539      2.00000
    177     -15.0212      2.00000
    178     -15.0165      2.00000
    179     -15.0112      2.00000
    180     -14.9771      2.00000
    181     -14.9719      2.00000
    182     -14.9523      2.00000
    183     -14.9379      2.00000
    184     -14.9275      2.00000
    185     -14.9004      2.00000
    186     -14.8968      2.00000
    187     -14.8846      2.00000
    188     -14.8644      2.00000
    189     -14.8425      2.00000
    190     -14.8395      2.00000
    191     -14.8057      2.00000
    192     -14.7805      2.00000
    193     -14.7733      2.00000
    194     -14.7469      2.00000
    195     -14.6418      2.00000
    196     -14.6321      2.00000
    197     -14.5257      2.00000
    198     -14.4746      2.00000
    199      -6.1791      2.00000
    200      -5.3938      2.00000
    201      -5.2691      2.00000
    202      -5.1751      2.00000
    203      -5.1445      2.00000
    204      -5.0432      2.00000
    205      -5.0164      2.00000
    206      -5.0056      2.00000
    207      -4.9494      2.00000
    208      -4.9211      2.00000
    209      -4.9071      2.00000
    210      -4.8219      2.00000
    211      -4.7952      2.00000
    212      -4.7915      2.00000
    213      -4.7081      2.00000
    214      -4.6909      2.00000
    215      -4.6644      2.00000
    216      -4.6153      2.00000
    217      -4.5484      2.00000
    218      -3.5226      2.00000
    219      -3.3810      2.00000
    220      -3.3027      2.00000
    221      -3.2561      2.00000
    222      -3.1818      2.00000
    223      -3.1509      2.00000
    224      -3.1117      2.00000
    225      -3.0910      2.00000
    226      -3.0671      2.00000
    227      -3.0358      2.00000
    228      -3.0128      2.00000
    229      -2.9978      2.00000
    230      -2.9835      2.00000
    231      -2.9782      2.00000
    232      -2.9503      2.00000
    233      -2.9264      2.00000
    234      -2.8768      2.00000
    235      -2.8609      2.00000
    236      -2.8173      2.00000
    237      -2.8075      2.00000
    238      -2.7734      2.00000
    239      -2.7598      2.00000
    240      -2.7545      2.00000
    241      -2.7412      2.00000
    242      -2.7289      2.00000
    243      -2.7228      2.00000
    244      -2.6940      2.00000
    245      -2.6850      2.00000
    246      -2.6789      2.00000
    247      -2.6512      2.00000
    248      -2.6401      2.00000
    249      -2.6230      2.00000
    250      -2.5932      2.00000
    251      -2.5888      2.00000
    252      -2.5812      2.00000
    253      -2.5509      2.00000
    254      -2.5315      2.00000
    255      -2.5265      2.00000
    256      -2.5130      2.00000
    257      -2.4881      2.00000
    258      -2.4495      2.00000
    259      -2.4292      2.00000
    260      -2.4230      2.00000
    261      -2.4052      2.00000
    262      -2.3854      2.00000
    263      -2.3654      2.00000
    264      -2.3358      2.00000
    265      -2.3239      2.00000
    266      -2.2854      2.00000
    267      -2.2737      2.00000
    268      -2.2455      2.00000
    269      -2.2211      2.00000
    270      -2.2168      2.00000
    271      -2.1788      2.00000
    272      -2.1463      2.00000
    273      -2.1268      2.00000
    274      -2.0970      2.00000
    275      -2.0625      2.00000
    276      -1.9479      2.00000
    277      -1.6329      2.00000
    278      -1.3534      2.00000
    279      -1.2036      2.00000
    280      -1.0923      2.00000
    281      -1.0441      2.00000
    282      -1.0131      2.00000
    283      -0.9826      2.00000
    284      -0.9359      2.00000
    285      -0.9135      2.00000
    286      -0.8552      2.00000
    287      -0.8269      2.00000
    288      -0.8196      2.00000
    289      -0.7927      2.00000
    290      -0.7738      2.00000
    291      -0.7540      2.00000
    292      -0.7386      2.00000
    293      -0.7252      2.00000
    294      -0.7023      2.00000
    295      -0.6836      2.00000
    296      -0.6693      2.00000
    297      -0.6460      2.00000
    298      -0.6410      2.00000
    299      -0.6205      2.00000
    300      -0.6028      2.00000
    301      -0.5988      2.00000
    302      -0.5816      2.00000
    303      -0.5536      2.00000
    304      -0.5354      2.00000
    305      -0.5067      2.00000
    306      -0.4943      2.00000
    307      -0.4707      2.00000
    308      -0.4580      2.00000
    309      -0.4448      2.00000
    310      -0.4395      2.00000
    311      -0.4042      2.00000
    312      -0.3903      2.00000
    313      -0.3644      2.00000
    314      -0.3509      2.00000
    315      -0.3467      2.00000
    316      -0.3294      2.00000
    317      -0.3186      2.00000
    318      -0.3132      2.00000
    319      -0.2997      2.00000
    320      -0.2850      2.00000
    321      -0.2635      2.00000
    322      -0.2472      2.00000
    323      -0.2343      2.00000
    324      -0.2222      2.00000
    325      -0.2182      2.00000
    326      -0.1944      2.00000
    327      -0.1782      2.00000
    328      -0.1610      2.00000
    329      -0.1390      2.00000
    330      -0.1339      2.00000
    331      -0.1204      2.00000
    332      -0.1022      2.00000
    333      -0.0878      2.00000
    334      -0.0681      2.00000
    335      -0.0396      2.00000
    336      -0.0211      2.00000
    337      -0.0120      2.00000
    338       0.0027      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0618      2.00000
    342       0.0917      2.00000
    343       0.0990      2.00000
    344       0.1228      2.00000
    345       0.1468      2.00000
    346       0.1811      2.00000
    347       0.1908      2.00000
    348       0.2009      2.00000
    349       0.2164      2.00000
    350       0.2384      2.00000
    351       0.2459      2.00000
    352       0.2742      2.00000
    353       0.2978      2.00000
    354       0.3240      2.00000
    355       0.3303      2.00000
    356       0.3708      2.00000
    357       0.3901      2.00000
    358       0.4185      2.00000
    359       0.4356      2.00000
    360       0.4653      2.00000
    361       0.4832      2.00000
    362       0.5102      2.00000
    363       0.5313      2.00000
    364       0.5653      2.00000
    365       0.6223      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7038      2.00000
    369       0.7169      2.00000
    370       0.7935      2.00000
    371       0.8495      2.00000
    372       0.8879      2.00000
    373       0.9200      2.00000
    374       0.9353      2.00000
    375       0.9705      2.00000
    376       1.0030      2.00000
    377       1.0524      2.00000
    378       1.0739      2.00000
    379       1.0885      2.00000
    380       1.0952      2.00000
    381       1.0966      2.00000
    382       1.1132      2.00000
    383       1.1206      2.00000
    384       1.1459      2.00000
    385       1.1891      2.00000
    386       1.1942      2.00000
    387       1.2177      2.00000
    388       1.2285      2.00000
    389       1.2387      2.00000
    390       1.2675      2.00000
    391       1.2739      2.00000
    392       1.2873      2.00000
    393       1.3062      2.00000
    394       1.3223      2.00000
    395       1.3261      2.00000
    396       1.3285      2.00000
    397       1.3451      2.00000
    398       1.3615      2.00000
    399       1.3861      2.00000
    400       1.3962      2.00000
    401       1.4061      2.00000
    402       1.4098      2.00000
    403       1.4352      2.00000
    404       1.4422      2.00000
    405       1.4672      2.00000
    406       1.4742      2.00000
    407       1.4822      2.00000
    408       1.4857      2.00000
    409       1.5071      2.00000
    410       1.5149      2.00000
    411       1.5558      2.00000
    412       1.5639      2.00000
    413       1.5744      2.00000
    414       1.5856      2.00000
    415       1.5953      2.00000
    416       1.6182      2.00000
    417       1.6280      2.00000
    418       1.6458      2.00000
    419       1.6786      2.00000
    420       1.7074      2.00000
    421       1.7167      2.00000
    422       1.7299      2.00000
    423       1.7477      2.00000
    424       1.7622      2.00000
    425       1.7719      2.00000
    426       1.7972      2.00000
    427       1.8235      2.00000
    428       1.8882      2.00000
    429       1.9193      2.00000
    430       1.9348      2.00000
    431       1.9965      2.00000
    432       2.0257      2.00000
    433       7.5817      0.00000
    434       7.9549      0.00000
    435       8.0350      0.00000
    436       8.1151      0.00000
    437       8.1500      0.00000
    438       8.1750      0.00000
    439       8.3368      0.00000
    440       8.3602      0.00000
    441       8.4091      0.00000
    442       8.4266      0.00000
    443       8.4919      0.00000
    444       8.5116      0.00000
    445       8.5321      0.00000
    446       8.5780      0.00000
    447       8.6363      0.00000
    448       8.6474      0.00000
    449       8.6660      0.00000
    450       8.6712      0.00000
    451       8.7371      0.00000
    452       8.7513      0.00000
    453       8.7642      0.00000
    454       8.8000      0.00000
    455       8.8235      0.00000
    456       8.8276      0.00000
    457       8.8494      0.00000
    458       8.8727      0.00000
    459       8.9176      0.00000
    460       8.9258      0.00000
    461       8.9523      0.00000
    462       8.9758      0.00000
    463       8.9859      0.00000
    464       9.0049      0.00000
    465       9.0243      0.00000
    466       9.0448      0.00000
    467       9.0622      0.00000
    468       9.0945      0.00000
    469       9.0975      0.00000
    470       9.1226      0.00000
    471       9.1420      0.00000
    472       9.1610      0.00000
    473       9.1727      0.00000
    474       9.1865      0.00000
    475       9.1956      0.00000
    476       9.2182      0.00000
    477       9.2305      0.00000
    478       9.2435      0.00000
    479       9.2656      0.00000
    480       9.2802      0.00000
    481       9.2884      0.00000
    482       9.2964      0.00000
    483       9.3056      0.00000
    484       9.3197      0.00000
    485       9.3311      0.00000
    486       9.3555      0.00000
    487       9.3701      0.00000
    488       9.3763      0.00000
    489       9.4017      0.00000
    490       9.4240      0.00000
    491       9.4275      0.00000
    492       9.4338      0.00000
    493       9.4494      0.00000
    494       9.4667      0.00000
    495       9.4846      0.00000
    496       9.5012      0.00000
    497       9.5226      0.00000
    498       9.5348      0.00000
    499       9.5492      0.00000
    500       9.5633      0.00000
    501       9.5661      0.00000
    502       9.5728      0.00000
    503       9.5872      0.00000
    504       9.6097      0.00000
    505       9.6139      0.00000
    506       9.6340      0.00000
    507       9.6563      0.00000
    508       9.6643      0.00000
    509       9.6737      0.00000
    510       9.6813      0.00000
    511       9.7003      0.00000
    512       9.7195      0.00000
    513       9.7310      0.00000
    514       9.7427      0.00000
    515       9.7461      0.00000
    516       9.7640      0.00000
    517       9.7748      0.00000
    518       9.8030      0.00000
    519       9.8161      0.00000
    520       9.8361      0.00000
    521       9.8487      0.00000
    522       9.8511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.084   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.084   0.026  -8.592  -0.053  -0.035  10.339   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.275
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.035
  0.083  -0.105  -0.035  10.339   0.070   0.047 -12.291  -0.095
  0.054  -0.069  -0.026   0.070  10.275   0.035  -0.095 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16965.10158-16736.33688-15833.41193    30.34302    25.23433     7.00765
  Hartree  5547.20646  5651.19807  6121.72095    10.89596    19.65455     6.88518
  E(xc)   -4053.92453 -4053.09953 -4048.89377     0.22332     0.13986     0.03528
  Local   -1858.93759 -2162.20103 -3502.70224   -29.99000   -47.01124   -14.63600
  n-local -2182.67961 -2181.12523 -2199.55774     1.05749     0.20484     0.30301
  augment  1164.26780  1162.41949  1166.42016    -0.90101     0.19119     0.02109
  Kinetic 15136.69237 15103.50967 15082.67620   -16.14929     1.58595     0.04968
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.57318   -51.73196   -49.84489    -4.52052    -0.00052    -0.33411
  in kB     -47.49840   -50.58729   -48.74198    -4.42049    -0.00051    -0.32672
  external pressure =      -48.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.422E+01 0.101E+03   -.112E+03 0.524E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.470E-05 0.465E-05 0.187E-04
   0.102E+03 0.285E+01 0.106E+03   -.122E+03 0.435E+01 -.133E+03   0.196E+02 -.720E+01 0.267E+02   0.336E-04 0.853E-04 0.732E-04
   0.105E+03 0.713E+01 0.900E+02   -.122E+03 0.253E+01 -.116E+03   0.170E+02 -.966E+01 0.264E+02   0.978E-05 -.102E-03 0.522E-05
   -.912E+02 0.146E+01 -.960E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.199E-03 0.147E-03 0.722E-04
   -.109E+03 -.727E+01 -.111E+03   0.126E+03 -.133E+01 0.139E+03   -.177E+02 0.860E+01 -.282E+02   0.121E-06 -.100E-03 -.619E-04
   -.875E+02 -.141E+01 -.101E+03   0.104E+03 -.916E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.290E-04 -.892E-04 -.343E-04
   -.510E+02 0.790E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.691E+00 0.200E+02 0.267E+02   0.159E-03 0.548E-04 0.788E-04
   -.650E+02 0.862E+02 0.102E+03   0.684E+02 -.107E+03 -.129E+03   -.345E+01 0.210E+02 0.267E+02   0.643E-05 -.299E-04 0.205E-03
   -.674E+02 0.898E+02 0.815E+02   0.675E+02 -.111E+03 -.106E+03   -.637E-01 0.208E+02 0.248E+02   0.175E-04 -.519E-06 0.252E-04
   0.461E+02 -.773E+02 -.889E+02   -.445E+02 0.969E+02 0.115E+03   -.158E+01 -.196E+02 -.260E+02   -.142E-03 0.175E-04 0.122E-03
   0.710E+02 -.910E+02 -.110E+03   -.740E+02 0.112E+03 0.137E+03   0.303E+01 -.208E+02 -.272E+02   -.112E-03 -.610E-04 -.737E-04
   0.452E+02 -.762E+02 -.100E+03   -.444E+02 0.960E+02 0.127E+03   -.818E+00 -.198E+02 -.273E+02   0.111E-03 0.123E-03 -.815E-04
   -.424E+02 -.834E+02 0.100E+03   0.592E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.455E-04 0.185E-03 0.142E-04
   -.443E+02 -.902E+02 0.102E+03   0.618E+02 0.102E+03 -.129E+03   -.175E+02 -.116E+02 0.268E+02   0.126E-03 -.279E-03 0.881E-04
   -.508E+02 -.923E+02 0.972E+02   0.683E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   -.137E-03 -.129E-04 -.444E-04
   0.429E+02 0.754E+02 -.102E+03   -.603E+02 -.836E+02 0.129E+03   0.173E+02 0.824E+01 -.268E+02   0.128E-03 0.251E-04 0.416E-04
   0.568E+02 0.867E+02 -.118E+03   -.727E+02 -.997E+02 0.143E+03   0.159E+02 0.130E+02 -.248E+02   0.782E-04 -.163E-04 -.497E-04
   0.419E+02 0.774E+02 -.102E+03   -.592E+02 -.871E+02 0.129E+03   0.173E+02 0.964E+01 -.274E+02   -.399E-04 0.925E-04 -.579E-04
   -.926E+02 -.365E+01 0.101E+03   0.110E+03 -.568E+01 -.129E+03   -.176E+02 0.933E+01 0.273E+02   0.428E-04 0.116E-03 0.629E-04
   -.883E+02 0.651E+01 0.968E+02   0.106E+03 -.166E+02 -.125E+03   -.173E+02 0.101E+02 0.282E+02   -.207E-03 -.218E-03 0.772E-05
   -.917E+02 -.166E+01 0.101E+03   0.109E+03 -.794E+01 -.128E+03   -.175E+02 0.960E+01 0.263E+02   -.306E-04 -.759E-04 -.107E-03
   0.874E+02 -.120E+01 -.101E+03   -.104E+03 0.119E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.330E-04 0.721E-04 0.150E-03
   0.853E+02 -.390E+01 -.929E+02   -.100E+03 0.154E+02 0.120E+03   0.150E+02 -.115E+02 -.273E+02   0.139E-03 -.145E-04 0.199E-06
   0.876E+02 0.283E+00 -.991E+02   -.105E+03 0.104E+02 0.127E+03   0.173E+02 -.106E+02 -.279E+02   -.438E-04 -.560E-04 -.504E-04
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.495E+00 -.200E+02 0.273E+02   0.111E-03 0.749E-04 -.165E-05
   0.514E+02 -.730E+02 0.926E+02   -.513E+02 0.922E+02 -.121E+03   -.173E+00 -.192E+02 0.284E+02   0.156E-04 -.200E-03 -.587E-05
   0.469E+02 -.766E+02 0.105E+03   -.471E+02 0.961E+02 -.131E+03   0.158E+00 -.195E+02 0.267E+02   0.149E-03 0.116E-04 -.146E-03
   -.438E+02 0.749E+02 -.101E+03   0.425E+02 -.942E+02 0.128E+03   0.129E+01 0.193E+02 -.271E+02   0.165E-04 0.117E-03 0.129E-03
   -.507E+02 0.762E+02 -.843E+02   0.486E+02 -.950E+02 0.111E+03   0.213E+01 0.189E+02 -.262E+02   -.156E-03 -.555E-04 -.366E-04
   -.452E+02 0.699E+02 -.992E+02   0.445E+02 -.892E+02 0.128E+03   0.739E+00 0.193E+02 -.285E+02   -.267E-04 0.584E-04 -.263E-04
   0.399E+02 0.826E+02 0.103E+03   -.567E+02 -.935E+02 -.130E+03   0.168E+02 0.110E+02 0.273E+02   0.434E-04 -.172E-04 0.782E-04
   0.511E+02 0.569E+02 0.909E+02   -.685E+02 -.613E+02 -.120E+03   0.174E+02 0.440E+01 0.289E+02   0.872E-04 0.966E-04 -.725E-04
   0.426E+02 0.786E+02 0.106E+03   -.594E+02 -.882E+02 -.133E+03   0.168E+02 0.959E+01 0.267E+02   -.903E-04 0.183E-03 -.121E-03
   -.430E+02 -.753E+02 -.101E+03   0.605E+02 0.839E+02 0.128E+03   -.175E+02 -.862E+01 -.271E+02   0.898E-04 0.120E-03 0.162E-03
   -.468E+02 -.607E+02 -.107E+03   0.634E+02 0.682E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.672E-04 0.145E-03 -.764E-04
   -.405E+02 -.730E+02 -.983E+02   0.581E+02 0.807E+02 0.127E+03   -.176E+02 -.774E+01 -.284E+02   -.733E-04 0.870E-04 -.168E-03
   -.655E+02 -.238E+02 0.758E+00   0.913E+02 0.429E+02 -.669E+00   -.258E+02 -.191E+02 -.891E-01   0.816E-04 0.852E-04 -.727E-05
   -.671E+02 -.232E+02 0.243E+01   0.927E+02 0.436E+02 -.199E+01   -.256E+02 -.203E+02 -.436E+00   0.128E-04 0.157E-03 0.136E-03
   -.743E+02 -.193E+02 0.984E+01   0.100E+03 0.374E+02 -.104E+02   -.262E+02 -.181E+02 0.524E+00   -.121E-04 -.200E-04 -.714E-04
   0.666E+02 0.234E+02 0.260E+01   -.926E+02 -.420E+02 -.267E+01   0.260E+02 0.187E+02 0.738E-01   0.900E-04 0.582E-04 0.101E-03
   0.783E+02 0.171E+02 -.267E+01   -.102E+03 -.384E+02 0.229E+01   0.240E+02 0.213E+02 0.380E+00   -.109E-03 -.132E-04 -.310E-04
   0.615E+02 0.239E+02 -.357E+00   -.872E+02 -.431E+02 0.732E+00   0.257E+02 0.192E+02 -.376E+00   0.118E-05 0.609E-04 -.123E-03
   0.521E+02 -.409E+02 -.116E+01   -.816E+02 0.536E+02 0.131E+01   0.295E+02 -.127E+02 -.147E+00   0.206E-04 0.779E-04 0.178E-04
   0.534E+02 -.388E+02 0.225E+01   -.833E+02 0.514E+02 -.254E+01   0.299E+02 -.126E+02 0.290E+00   0.360E-04 0.116E-03 0.503E-04
   0.515E+02 -.414E+02 -.157E+00   -.805E+02 0.551E+02 0.106E+01   0.290E+02 -.137E+02 -.904E+00   0.135E-04 0.616E-04 -.808E-04
   -.512E+02 0.450E+02 0.142E+01   0.804E+02 -.579E+02 -.197E+01   -.291E+02 0.129E+02 0.540E+00   0.587E-04 0.105E-03 0.119E-03
   -.558E+02 0.224E+02 -.810E+01   0.861E+02 -.340E+02 0.804E+01   -.303E+02 0.116E+02 0.628E-01   0.306E-04 0.346E-04 0.868E-05
   -.517E+02 0.437E+02 0.165E+01   0.812E+02 -.563E+02 -.156E+01   -.295E+02 0.126E+02 -.924E-01   0.383E-04 0.396E-04 -.128E-03
   0.108E+02 0.665E+02 0.230E+00   -.701E+01 -.984E+02 -.135E+00   -.378E+01 0.319E+02 -.950E-01   0.717E-04 0.120E-03 -.830E-05
   -.596E+01 0.659E+02 -.512E+01   0.114E+02 -.982E+02 0.606E+01   -.544E+01 0.323E+02 -.940E+00   0.566E-04 -.653E-04 0.570E-04
   0.178E+02 0.700E+02 -.431E+01   -.146E+02 -.102E+03 0.535E+01   -.317E+01 0.317E+02 -.104E+01   -.725E-04 0.507E-05 -.491E-04
   -.924E+01 -.682E+02 -.191E+01   0.560E+01 0.100E+03 0.202E+01   0.364E+01 -.319E+02 -.110E+00   0.972E-04 0.997E-04 0.207E-03
   0.125E+02 -.575E+02 -.323E+01   -.192E+02 0.888E+02 0.281E+01   0.675E+01 -.313E+02 0.421E+00   0.956E-05 -.592E-04 -.589E-04
   -.946E+01 -.669E+02 0.346E+01   0.559E+01 0.988E+02 -.350E+01   0.387E+01 -.319E+02 0.342E-01   0.146E-04 0.964E-04 -.658E-04
   -.858E+02 0.131E+02 0.224E+01   0.114E+03 0.175E+01 -.291E+01   -.285E+02 -.148E+02 0.671E+00   0.146E-03 0.695E-04 0.134E-03
   -.786E+02 0.676E+01 0.194E+02   0.106E+03 0.895E+01 -.226E+02   -.275E+02 -.157E+02 0.324E+01   -.113E-04 0.959E-04 0.884E-04
   -.874E+02 0.125E+02 -.359E+01   0.116E+03 0.236E+01 0.363E+01   -.289E+02 -.148E+02 -.461E-01   0.474E-04 -.142E-03 -.294E-03
   0.840E+02 -.137E+02 0.263E+01   -.112E+03 -.119E+01 -.332E+01   0.285E+02 0.149E+02 0.698E+00   0.109E-03 0.199E-03 0.255E-04
   0.703E+02 0.679E+01 -.434E+00   -.971E+02 -.233E+02 0.376E+00   0.268E+02 0.165E+02 0.602E-01   -.727E-04 -.259E-04 0.348E-03
   0.854E+02 -.127E+02 0.709E+01   -.114E+03 -.211E+01 -.791E+01   0.283E+02 0.149E+02 0.818E+00   0.803E-04 -.104E-03 -.101E-03
   0.321E+02 -.810E+02 0.460E+01   -.591E+02 0.982E+02 -.554E+01   0.270E+02 -.172E+02 0.941E+00   0.847E-04 0.654E-04 0.871E-04
   0.416E+02 -.735E+02 0.890E+01   -.693E+02 0.899E+02 -.114E+02   0.277E+02 -.165E+02 0.247E+01   -.447E-04 -.886E-04 0.331E-04
   0.324E+02 -.847E+02 0.562E+01   -.596E+02 0.103E+03 -.656E+01   0.273E+02 -.178E+02 0.942E+00   0.302E-04 0.101E-03 -.330E-03
   -.350E+02 0.834E+02 0.195E+01   0.622E+02 -.101E+03 -.243E+01   -.272E+02 0.176E+02 0.489E+00   0.866E-05 -.526E-04 0.699E-04
   -.568E+02 0.579E+02 -.198E+02   0.850E+02 -.717E+02 0.218E+02   -.282E+02 0.139E+02 -.196E+01   -.845E-04 0.607E-05 0.386E-03
   -.316E+02 0.807E+02 0.248E+01   0.586E+02 -.979E+02 -.258E+01   -.270E+02 0.173E+02 0.996E-01   0.107E-03 0.141E-03 -.710E-04
   0.557E+02 0.674E+02 0.240E+01   -.572E+02 -.995E+02 -.323E+01   0.142E+01 0.321E+02 0.823E+00   -.310E-04 0.120E-03 0.135E-03
   0.574E+02 0.685E+02 0.958E+01   -.594E+02 -.100E+03 -.108E+02   0.194E+01 0.320E+02 0.120E+01   0.129E-03 -.695E-04 0.183E-03
   0.628E+02 0.686E+02 0.102E+02   -.651E+02 -.101E+03 -.117E+02   0.223E+01 0.321E+02 0.158E+01   -.173E-03 0.109E-03 -.334E-03
   -.547E+02 -.672E+02 0.492E+01   0.561E+02 0.992E+02 -.613E+01   -.147E+01 -.320E+02 0.121E+01   0.912E-04 0.111E-03 -.186E-04
   -.450E+02 -.622E+02 -.323E+02   0.457E+02 0.937E+02 0.389E+02   -.758E+00 -.315E+02 -.658E+01   -.252E-05 -.311E-03 0.510E-03
   -.532E+02 -.672E+02 0.103E+01   0.546E+02 0.992E+02 -.907E+00   -.135E+01 -.320E+02 -.124E+00   -.150E-03 0.838E-04 -.940E-04
   -.171E+00 0.187E+00 0.303E+02   0.133E+00 -.684E-01 -.632E+02   0.389E-01 -.118E+00 0.329E+02   0.641E-04 0.786E-04 0.248E-03
   -.214E+02 -.455E+02 0.326E+02   0.328E+02 0.717E+02 -.477E+02   -.114E+02 -.263E+02 0.151E+02   -.385E-03 -.450E-03 0.707E-03
   -.118E+00 0.165E+01 0.490E+02   -.387E+00 -.217E+01 -.815E+02   0.505E+00 0.517E+00 0.324E+02   -.497E-04 -.227E-04 0.371E-03
   0.262E-01 -.237E+01 0.225E+02   0.349E+00 0.346E+01 -.555E+02   -.374E+00 -.109E+01 0.330E+02   0.686E-04 0.429E-04 -.188E-03
   0.297E+02 0.665E+02 -.517E+02   -.415E+02 -.950E+02 0.662E+02   0.118E+02 0.286E+02 -.145E+02   -.367E-03 -.692E-03 -.100E-02
   0.432E-02 0.271E+00 0.301E+02   -.273E+00 -.553E+00 -.628E+02   0.269E+00 0.283E+00 0.328E+02   0.371E-06 0.322E-04 -.848E-04
   0.106E+03 0.452E+02 0.274E+01   -.104E+03 -.460E+02 -.276E+01   -.194E+01 0.817E+00 0.163E-01   -.349E-04 0.124E-03 0.802E-04
   0.114E+03 0.629E+02 0.134E+02   -.112E+03 -.622E+02 -.136E+02   -.273E+01 -.742E+00 0.243E+00   0.922E-04 -.141E-03 0.200E-03
   0.115E+03 0.342E+02 0.428E+02   -.113E+03 -.355E+02 -.412E+02   -.191E+01 0.133E+01 -.159E+01   -.139E-03 0.139E-03 -.238E-03
   -.106E+03 -.447E+02 -.313E+01   0.104E+03 0.455E+02 0.276E+01   0.189E+01 -.837E+00 0.372E+00   0.116E-03 -.175E-04 0.170E-03
   -.123E+03 -.584E+02 -.816E+01   0.120E+03 0.576E+02 0.920E+01   0.305E+01 0.736E+00 -.104E+01   -.251E-04 -.134E-03 -.944E-04
   -.107E+03 -.484E+02 0.111E+02   0.105E+03 0.491E+02 -.107E+02   0.200E+01 -.730E+00 -.446E+00   -.149E-03 0.158E-03 -.184E-03
   -.966E+02 0.703E+02 0.315E+01   0.963E+02 -.682E+02 -.316E+01   0.330E+00 -.211E+01 0.160E-01   0.490E-04 0.271E-04 0.687E-04
   -.100E+03 0.604E+02 0.530E+01   0.994E+02 -.584E+02 -.604E+01   0.100E+01 -.196E+01 0.741E+00   -.154E-03 0.186E-03 0.401E-03
   -.102E+03 0.710E+02 0.265E+02   0.102E+03 -.690E+02 -.256E+02   0.841E-02 -.201E+01 -.955E+00   -.110E-03 -.235E-03 -.200E-03
   0.931E+02 -.757E+02 -.323E+01   -.928E+02 0.736E+02 0.281E+01   -.260E+00 0.215E+01 0.423E+00   0.698E-04 0.202E-03 0.109E-03
   0.110E+03 -.478E+02 -.172E+02   -.108E+03 0.458E+02 0.173E+02   -.224E+01 0.206E+01 -.142E+00   0.203E-04 -.889E-04 0.209E-04
   0.929E+02 -.688E+02 0.116E+02   -.925E+02 0.667E+02 -.112E+02   -.350E+00 0.207E+01 -.420E+00   -.209E-04 -.155E-03 -.210E-03
   -.102E+02 -.118E+03 0.389E+01   0.863E+01 0.117E+03 -.390E+01   0.160E+01 0.132E+01 0.473E-02   0.116E-03 0.156E-03 0.659E-04
   0.203E+02 -.115E+03 -.191E+01   -.206E+02 0.113E+03 0.111E+01   0.326E+00 0.215E+01 0.800E+00   -.291E-04 -.346E-03 0.248E-03
   -.143E+02 -.123E+03 0.287E+02   0.124E+02 0.122E+03 -.279E+02   0.184E+01 0.119E+01 -.742E+00   0.112E-03 -.152E-04 -.196E-03
   0.107E+02 0.118E+03 -.677E+01   -.901E+01 -.116E+03 0.629E+01   -.167E+01 -.137E+01 0.482E+00   -.109E-03 0.132E-04 0.145E-03
   -.544E+02 0.105E+03 -.104E+02   0.535E+02 -.102E+03 0.109E+02   0.933E+00 -.260E+01 -.502E+00   -.238E-03 -.599E-04 0.722E-04
   0.117E+02 0.115E+03 0.120E+02   -.101E+02 -.114E+03 -.115E+02   -.160E+01 -.138E+01 -.488E+00   0.186E-03 0.117E-03 -.216E-03
   -.744E+01 0.333E+01 -.553E+02   0.755E+01 -.335E+01 0.550E+02   -.112E+00 0.224E-01 0.295E+00   0.930E-04 0.373E-05 0.883E-04
   0.129E+01 0.205E+02 -.463E+02   -.104E+01 -.205E+02 0.467E+02   -.258E+00 -.118E-02 -.406E+00   -.537E-04 0.244E-04 0.225E-03
   0.138E+00 0.340E+01 -.490E+02   -.885E-01 -.333E+01 0.492E+02   -.485E-01 -.702E-01 -.286E+00   0.964E-04 0.792E-04 -.108E-03
   0.110E+02 0.737E+01 0.444E+02   -.109E+02 -.713E+01 -.449E+02   -.142E+00 -.239E+00 0.590E+00   -.192E-04 0.164E-03 0.223E-03
   0.915E+01 -.139E+02 0.518E+02   -.942E+01 0.138E+02 -.511E+02   0.275E+00 0.725E-01 -.714E+00   -.991E-04 0.783E-04 -.333E-03
   0.108E+01 -.577E+00 0.547E+02   -.104E+01 0.554E+00 -.547E+02   -.453E-01 0.241E-01 0.246E-01   0.142E-04 0.153E-04 0.995E-04
   0.370E+01 -.119E+00 -.621E+02   -.361E+01 0.918E-01 0.618E+02   -.936E-01 0.284E-01 0.324E+00   0.131E-03 0.371E-04 0.314E-03
   0.694E+01 -.190E+02 -.558E+02   -.741E+01 0.188E+02 0.556E+02   0.465E+00 0.199E+00 0.254E+00   0.130E-04 -.334E-04 0.162E-03
   0.223E+01 0.424E+01 -.302E+02   -.212E+01 -.411E+01 0.313E+02   -.110E+00 -.132E+00 -.109E+01   0.580E-04 0.272E-04 -.425E-03
   -.610E+01 0.203E+01 0.438E+02   0.603E+01 -.203E+01 -.444E+02   0.668E-01 -.246E-02 0.564E+00   0.230E-04 0.114E-03 -.305E-04
   -.136E+02 -.830E+01 0.246E+02   0.134E+02 0.774E+01 -.258E+02   0.230E+00 0.568E+00 0.115E+01   -.311E-04 0.209E-03 0.390E-03
   0.328E+01 0.343E+01 0.733E+02   -.316E+01 -.336E+01 -.727E+02   -.124E+00 -.699E-01 -.684E+00   -.983E-06 0.104E-04 -.355E-03
   0.103E+02 0.411E+02 0.106E+01   -.113E+02 -.404E+02 -.952E+00   0.996E+00 -.741E+00 -.104E+00   0.411E-04 -.252E-04 0.655E-04
   0.697E+01 0.348E+02 0.668E+01   -.817E+01 -.344E+02 -.654E+01   0.120E+01 -.395E+00 -.139E+00   0.549E-04 0.238E-03 0.882E-04
   0.110E+02 0.425E+02 -.174E+01   -.121E+02 -.415E+02 0.223E+01   0.104E+01 -.965E+00 -.488E+00   -.902E-05 -.311E-03 -.188E-03
   -.835E+01 -.418E+02 0.184E+01   0.940E+01 0.409E+02 -.192E+01   -.105E+01 0.832E+00 0.815E-01   0.936E-04 0.234E-03 0.781E-04
   -.142E+02 -.323E+02 -.267E+01   0.159E+02 0.312E+02 0.262E+01   -.172E+01 0.106E+01 0.542E-01   -.759E-04 -.611E-04 0.792E-04
   -.861E+01 -.416E+02 0.344E+01   0.968E+01 0.409E+02 -.314E+01   -.107E+01 0.761E+00 -.300E+00   0.300E-04 -.266E-03 -.791E-04
   -.412E+02 -.131E+02 0.180E+01   0.411E+02 0.118E+02 -.170E+01   0.153E+00 0.130E+01 -.101E+00   0.136E-03 0.106E-03 0.741E-04
   -.436E+02 -.612E+01 0.615E+01   0.436E+02 0.521E+01 -.632E+01   -.818E-03 0.908E+00 0.172E+00   -.272E-03 -.214E-03 0.114E-03
   -.460E+02 -.177E+02 0.535E+00   0.454E+02 0.162E+02 0.113E+00   0.565E+00 0.149E+01 -.649E+00   0.149E-03 0.128E-03 -.184E-03
   0.426E+02 0.142E+02 0.393E+01   -.422E+02 -.130E+02 -.410E+01   -.346E+00 -.126E+01 0.173E+00   -.693E-04 -.329E-04 0.821E-04
   0.466E+02 0.682E+00 -.735E+01   -.466E+02 0.131E+01 0.711E+01   -.733E-03 -.199E+01 0.238E+00   -.121E-03 -.128E-03 0.957E-04
   0.402E+02 0.121E+02 0.304E+01   -.401E+02 -.108E+02 -.276E+01   -.128E+00 -.128E+01 -.278E+00   0.248E-03 0.217E-03 -.119E-03
   0.316E+02 -.284E+02 0.452E+00   -.305E+02 0.289E+02 -.354E+00   -.113E+01 -.506E+00 -.984E-01   -.505E-04 0.139E-03 0.654E-04
   0.249E+02 -.236E+02 -.569E+00   -.244E+02 0.243E+02 -.313E+00   -.499E+00 -.693E+00 0.881E+00   0.338E-03 -.472E-04 0.111E-03
   0.325E+02 -.276E+02 0.396E+01   -.314E+02 0.280E+02 -.336E+01   -.114E+01 -.396E+00 -.605E+00   -.249E-03 0.158E-03 -.243E-03
   -.309E+02 0.280E+02 0.936E-01   0.297E+02 -.286E+02 -.253E+00   0.123E+01 0.552E+00 0.160E+00   0.173E-03 -.791E-05 0.347E-04
   -.166E+02 0.179E+02 -.169E+02   0.163E+02 -.181E+02 0.151E+02   0.278E+00 0.214E+00 0.173E+01   0.206E-03 0.201E-04 0.157E-03
   -.305E+02 0.295E+02 0.319E+01   0.294E+02 -.301E+02 -.279E+01   0.115E+01 0.534E+00 -.397E+00   -.251E-03 0.184E-03 -.110E-03
   0.861E+00 0.112E+01 -.780E+02   -.951E+00 -.136E+01 0.858E+02   0.904E-01 0.243E+00 -.783E+01   -.226E-05 -.864E-05 0.433E-04
   -.126E+02 -.216E+02 -.338E+02   0.147E+02 0.268E+02 0.371E+02   -.213E+01 -.513E+01 -.336E+01   0.638E-05 0.222E-04 -.109E-04
   -.343E+00 -.388E+00 -.755E+02   0.396E+00 0.450E+00 0.834E+02   -.525E-01 -.613E-01 -.785E+01   -.236E-06 0.698E-06 -.258E-04
   -.306E-01 0.335E+00 -.749E+02   0.329E-01 -.362E+00 0.828E+02   -.164E-02 0.283E-01 -.786E+01   0.131E-05 0.428E-05 0.145E-04
   -.174E+01 -.667E+01 0.504E+02   0.191E+01 0.726E+01 -.569E+02   -.169E+00 -.594E+00 0.655E+01   -.281E-04 -.526E-04 0.294E-04
   -.825E+00 -.457E+00 -.712E+02   0.919E+00 0.540E+00 0.791E+02   -.946E-01 -.833E-01 -.787E+01   -.244E-05 -.349E-05 0.547E-05
   0.199E+02 0.417E+02 -.312E+02   -.226E+02 -.480E+02 0.345E+02   0.271E+01 0.632E+01 -.333E+01   -.311E-04 -.606E-04 0.651E-04
 -----------------------------------------------------------------------------------------------
   -.586E-01 -.137E+01 -.979E+02   0.107E-12 -.227E-12 0.270E-12   0.597E-01 0.136E+01 0.979E+02   0.859E-03 0.163E-02 0.174E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84675      0.68397      0.43361         0.000639      0.001124      0.000053
      2.71537      0.59530      7.40966        -0.000154     -0.000115      0.000235
      2.89159      0.69319     14.24787        -0.001117     -0.000543      0.000555
      1.87617      7.54641      6.39595         0.001364      0.000659     -0.000208
      2.00060      7.58577     13.28803         0.000680     -0.000027     -0.001050
      1.86928      7.54985     20.22232         0.000189      0.000378      0.000598
      7.55172      2.11020      0.43922         0.000735      0.000485      0.000353
      7.63229      2.08194      7.38781         0.001950     -0.000527      0.000640
      7.49157      2.10779     14.27095         0.000487     -0.000946      0.001137
     -2.65484      6.12179      6.36895        -0.000030      0.000515     -0.000285
     -2.85533      6.21996     13.25882        -0.002039      0.000286     -0.001234
     -2.70294      6.13315     20.21475        -0.000112      0.000947      0.000014
      3.94458      5.47437      0.44180         0.000258      0.001017      0.000269
      3.97625      5.54885      7.38080         0.000816     -0.002026     -0.001436
      3.95381      5.47846     14.28853        -0.000206      0.000496      0.000249
      0.82745      2.88222      6.41899         0.001110      0.001290     -0.000151
      0.77730      2.41781     13.06524        -0.000344     -0.003775     -0.001893
      0.82465      2.83753     20.20010         0.000311     -0.000031      0.000224
      1.94296      7.59956      3.89694         0.000406      0.001022     -0.000008
      1.96282      7.54799     10.79447        -0.003203     -0.002828     -0.000746
      1.94762      7.58847     17.72404         0.000280      0.000631      0.000530
      2.90749      0.72635      2.93550         0.000557      0.000931      0.000154
      2.96216      0.74791      9.88871         0.000186     -0.000969     -0.000040
      2.87858      0.72715     16.75284         0.000451      0.000763      0.000643
     -2.73948      6.14670      3.87293         0.001599      0.000339      0.000023
     -2.72626      6.12369     10.77537         0.001720     -0.001652     -0.001060
     -2.75032      6.13887     17.71224         0.000294      0.000223      0.000071
      7.46794      2.15295      2.93941         0.000157      0.001272      0.000308
      7.37032      2.22491      9.86235        -0.000035     -0.000296      0.000624
      7.47457      2.18392     16.76822        -0.001654      0.000535      0.001333
      0.82870      2.76958      3.91299         0.000465      0.000182      0.000324
      0.86334      3.00928     10.65415         0.000998      0.001701      0.000155
      0.82698      2.82979     17.69445        -0.000118      0.000563      0.000021
      3.95584      5.38590      2.94273         0.000780      0.001065      0.000078
      3.94402      5.44970      9.88246         0.000338      0.001458     -0.001009
      3.94183      5.31778     16.78374        -0.000344     -0.000611     -0.000057
     -0.83867      4.02232      1.68621         0.000363      0.000782     -0.000018
     -0.89358      4.07914      8.60650        -0.000995      0.000090      0.000446
     -0.81983      4.00093     15.45237        -0.000114     -0.001042      0.000558
      5.62381      4.26058      5.13372         0.000215      0.000281     -0.000620
      5.69088      4.17912     12.04461        -0.000913     -0.000622     -0.000226
      5.62585      4.24356     18.97269         0.000233      0.000565      0.000140
      1.71109      5.52297      1.69416         0.000701      0.000751      0.000402
      1.72192      5.56360      8.60135         0.001110     -0.000126     -0.000777
      1.71250      5.55414     15.52442         0.000246      0.000808      0.000642
      3.06086      2.72674      5.15653         0.001091      0.000890     -0.000190
      3.06962      2.69645     11.99145         0.000059     -0.001058     -0.000181
      3.06449      2.74588     18.94837         0.000026      0.000715     -0.000181
     -0.85572      6.99432      1.68308         0.000603      0.001226     -0.000109
     -0.84722      6.98580      8.63582         0.000623     -0.000045     -0.000705
     -0.87065      6.99478     15.52103        -0.001137     -0.000064      0.000766
      5.65385      1.29124      5.15412         0.000825      0.001547      0.000778
      5.65527      1.25450     12.03578         0.000458     -0.000732     -0.000396
      5.63953      1.28181     18.95769        -0.000036      0.000419      0.000601
      5.03018      1.03365      1.64387         0.000513      0.001029      0.000144
      4.98614      1.04416      8.46493        -0.000090      0.000281     -0.000362
      5.03793      1.02961     15.50034        -0.000365     -0.000575     -0.000758
     -0.24606      7.25415      5.10582         0.000965      0.001029      0.000339
     -0.16587      7.19368     12.07093        -0.001063      0.000144      0.002419
     -0.24629      7.24105     18.91404         0.000112      0.000440      0.000370
      6.15246      3.83596      1.63329         0.000411      0.000790     -0.000464
      6.12409      3.83929      8.44891        -0.000121     -0.000512     -0.000567
      6.15445      3.86859     15.45336         0.000050     -0.000059     -0.001208
     -1.36341      4.41416      5.08963         0.000367      0.000696      0.000505
     -1.34861      4.52518     12.13883        -0.000639     -0.000678      0.002282
     -1.36840      4.43323     18.94350        -0.000000      0.000437      0.000905
      3.15326      3.40219      1.64213         0.000535      0.000948      0.000349
      3.16572      3.44891      8.54767        -0.000473     -0.000590      0.001316
      3.09675      3.39572     15.40666        -0.000979      0.000308     -0.000775
      1.62572      4.85458      5.10031         0.000236      0.000487     -0.000604
      1.60150      4.74697     12.29088        -0.000598     -0.001932      0.003710
      1.61509      4.86352     18.94661         0.000012      0.000438      0.000472
      4.77855      8.26932      1.91643         0.000755      0.000780      0.000234
      4.71816      8.19063      9.13580        -0.002203     -0.001472      0.003808
      4.76513      8.26528     15.86305        -0.000393      0.000220      0.002126
      4.78212      8.25915      5.36260         0.000913      0.000496     -0.000029
      0.05634      0.20064     11.81624        -0.002178     -0.003505     -0.005075
      4.77675      8.26512     19.16373         0.000052      0.000464     -0.000083
      1.19434      2.06842      1.66342         0.000387      0.000636      0.000060
      1.18222      2.04144      8.56287        -0.000943     -0.000897      0.000240
      1.16785      2.01977     15.51301        -0.000505     -0.000369     -0.000316
      3.57778      6.19916      5.10126         0.000390      0.000646     -0.000065
      3.55557      6.13093     12.12457        -0.000447     -0.000120      0.000010
      3.57419      6.19110     18.96723         0.000112      0.000209     -0.000026
      2.38699      8.27213      1.66410         0.000633      0.000812     -0.000051
      7.09353      0.02705      8.54386        -0.001265      0.000195      0.001012
      7.18646      0.00924     15.54678        -0.000077     -0.000289      0.000159
     -2.38489      8.26978      5.09166         0.000681      0.000634     -0.000112
     -2.18260      8.24425     12.05236        -0.002093     -0.000245      0.000197
     -2.37701      8.27072     18.96045         0.000306      0.000671      0.000042
      5.97070      6.19834      1.65819         0.000495      0.000750     -0.000027
     -3.43029      6.18046      8.51483         0.002301     -0.001652      0.000331
      5.94161      6.22514     15.53683        -0.000546      0.000278     -0.000007
      8.35848      2.05482      5.09794         0.000619      0.000669      0.000074
      7.98427      2.26120     12.05325         0.000240     -0.001101      0.000688
      8.35395      2.07170     18.96314         0.000006      0.000493      0.000153
      0.01734      5.51663      6.83731         0.000901     -0.000212      0.000060
      0.00683      5.58006     13.86035        -0.000657     -0.000089      0.001044
      0.00399      5.52469     20.69564         0.000610      0.000857      0.000239
      4.75548      2.79587      6.78636        -0.000418      0.001214      0.000022
      4.74091      2.73375     13.78424        -0.000684     -0.000332     -0.000060
      4.77188      2.75146     20.66595        -0.000041      0.000742     -0.000088
      4.78239      2.75673      3.38218         0.000898      0.000740     -0.000196
      4.75791      2.74613     10.25574        -0.000085     -0.000983      0.000506
      4.77512      2.78501     17.25560         0.000272      0.000059     -0.000045
     -0.00266      5.51935      3.37151         0.000089      0.001390      0.000009
      0.05010      5.45130     10.31145        -0.000182      0.000446      0.000691
     -0.00346      5.49243     17.24648        -0.000232     -0.000045      0.000412
      3.67761      0.25205      1.67327         0.000813      0.000756     -0.000139
      3.65467      0.23680      8.59287        -0.000087     -0.000428     -0.000371
      3.68187      0.25656     15.51801        -0.000106     -0.000387      0.000082
      1.10916      8.03045      5.13251         0.000997     -0.000386      0.000227
      1.17133      8.00134     12.04661        -0.000761     -0.000966      0.001077
      1.10612      8.02327     18.95740         0.000062      0.000679      0.000299
      7.50384      3.05238      1.67350         0.000597      0.000873     -0.000096
      7.48224      3.07814      8.56531         0.001959      0.000608      0.000033
      7.49116      3.06670     15.49892        -0.000253      0.000359     -0.000535
     -2.70477      5.21158      5.10947         0.001644      0.001120     -0.000482
     -2.73611      5.25259     12.05454         0.000129     -0.000210      0.001252
     -2.72048      5.21639     18.96422        -0.000094      0.000422      0.000298
      3.15629      4.96426      1.67955         0.000331      0.001139      0.000124
      3.16970      5.01223      8.59171        -0.001996      0.000010     -0.000069
      3.14033      4.95352     15.50921        -0.000707      0.000348      0.000413
      1.61598      3.29248      5.14241        -0.000768      0.001210      0.000387
      1.60975      3.21576     11.99483        -0.001618     -0.001552     -0.000434
      1.61711      3.30039     18.95073         0.000548      0.000349      0.000006
      4.77094      8.22887      6.33989         0.000518      0.000493      0.000644
      0.39329      1.02768     12.30916        -0.001799     -0.003030     -0.005728
     -4.76852      8.27295     20.14251         0.000163      0.000260     -0.000149
      4.77890      8.26572      2.89470         0.000655      0.000778      0.000417
      0.09417      0.31832     10.80023        -0.003782     -0.006704     -0.006497
     -4.77473      8.27616     16.84253        -0.000299      0.000049      0.001696
      4.37029      7.37245      9.56103        -0.003500     -0.008487     -0.006810
 -----------------------------------------------------------------------------------
    total drift:                                0.001991     -0.003126     -0.004991


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70653738 eV

  energy  without entropy=     -941.70653738  energy(sigma->0) =     -941.70653738
 
 d Force = 0.1942484E-04[ 0.176E-04, 0.213E-04]  d Energy = 0.1963193E-04-0.207E-06
 d Force = 0.9967485E-02[ 0.996E-02, 0.997E-02]  d Ewald  = 0.9967485E-02-0.476E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.57318     -4.52052     -0.33411
     -4.52052    -51.73196     -0.00052
     -0.33411     -0.00052    -49.84489
  FORCES: max atom, RMS     0.011430    0.002119
  FORCE total and by dimension    0.024441    0.008487
  Stress total and by dimension   86.954909   51.731959
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.288E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2395
 eigenvalue spectrum of G is  0.2395


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61458.17 KBytes
  max/ min on nodes  :       5760.40       4791.78

    ORTHCH:  cpu time    0.23: real time    0.24
     LOOP+:  cpu time    6.86: real time    6.90


----------------------------------------- Iteration   52(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.1891481E-04  (-0.3199366E-03)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840677 magnetization 

 Broyden mixing:
  rms(total) = 0.15567E-02    rms(broyden)= 0.15513E-02
  rms(prec ) = 0.15768E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.38303869
  -Hartree energ DENC   =    -17320.12267117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94052359
  PAW double counting   =    101775.85588923  -101772.41545530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.65020452
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70655639 eV

  energy without entropy =     -941.70655639  energy(sigma->0) =     -941.70655639


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) :-0.7596842E-05  (-0.8519335E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840524 magnetization 

 Broyden mixing:
  rms(total) = 0.60805E-03    rms(broyden)= 0.60611E-03
  rms(prec ) = 0.63625E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0352
  1.0352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.38303869
  -Hartree energ DENC   =    -17320.12683620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94082843
  PAW double counting   =    101776.25336950  -101772.81288918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64639832
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70656399 eV

  energy without entropy =     -941.70656399  energy(sigma->0) =     -941.70656399


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.56: real time    0.56
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.97: real time    0.98

 eigenvalue-minimisations  :  2625
 total energy-change (2. order) : 0.8022325E-06  (-0.2254676E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840699 magnetization 

 Broyden mixing:
  rms(total) = 0.35359E-03    rms(broyden)= 0.35333E-03
  rms(prec ) = 0.37146E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6324
  1.0246  2.2401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.38303869
  -Hartree energ DENC   =    -17320.12506763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94072097
  PAW double counting   =    101776.31414508  -101772.87375476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64796863
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70656318 eV

  energy without entropy =     -941.70656318  energy(sigma->0) =     -941.70656318


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.48: real time    0.48
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.84

 eigenvalue-minimisations  :  2518
 total energy-change (2. order) : 0.1556473E-06  (-0.1555650E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840699 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.38303869
  -Hartree energ DENC   =    -17320.12381095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94066743
  PAW double counting   =    101776.39072766  -101772.95052307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64898590
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70656303 eV

  energy without entropy =     -941.70656303  energy(sigma->0) =     -941.70656303


--------------------------------------------------------------------------------------------------------




 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 -71.2515       2 -71.6425       3 -71.5766       4 -71.3786       5 -71.7990
       6 -71.2401       7 -71.2383       8 -71.6272       9 -71.6116      10 -71.4196
      11 -71.7445      12 -71.2557      13 -71.2530      14 -71.5266      15 -71.5868
      16 -71.3856      17 -72.0665      18 -71.2376      19 -71.3374      20 -71.8023
      21 -71.3048      22 -71.2382      23 -71.6531      24 -71.4469      25 -71.3538
      26 -71.7150      27 -71.3144      28 -71.2272      29 -71.7169      30 -71.4315
      31 -71.3385      32 -71.7412      33 -71.3159      34 -71.2408      35 -71.7364
      36 -71.4494      37 -71.4659      38 -71.8192      39 -71.7862      40 -71.6169
      41 -72.0357      42 -71.5165      43 -71.4723      44 -71.7562      45 -71.7449
      46 -71.6234      47 -71.9589      48 -71.5117      49 -71.4721      50 -71.8237
      51 -71.7735      52 -71.5914      53 -72.1156      54 -71.4991      55 -71.4475
      56 -71.8771      57 -71.7099      58 -71.5666      59 -72.1239      60 -71.4860
      61 -71.4412      62 -71.8336      63 -71.6996      64 -71.5648      65 -72.0413
      66 -71.4966      67 -71.4525      68 -71.7826      69 -71.7342      70 -71.5802
      71 -72.0354      72 -71.4909      73 -70.9221      74 -71.5015      75 -71.0873
      76 -71.0902      77 -73.3803      78 -70.9730      79 -44.3502      80 -44.9559
      81 -44.6970      82 -44.4528      83 -45.2532      84 -44.3781      85 -44.3184
      86 -44.7494      87 -44.5239      88 -44.4654      89 -44.9481      90 -44.3798
      91 -44.3206      92 -44.8358      93 -44.5362      94 -44.4536      95 -45.0721
      96 -44.3676      97 -44.8662      98 -44.8860      99 -44.6454     100 -44.7189
     101 -45.0338     102 -44.5651     103 -44.7144     104 -45.0825     105 -44.8133
     106 -44.6207     107 -45.0553     108 -44.7258     109 -86.2866     110 -86.6783
     111 -86.5527     112 -86.4021     113 -86.8785     114 -86.3189     115 -86.2806
     116 -86.6735     117 -86.5639     118 -86.4216     119 -86.8093     120 -86.3302
     121 -86.2895     122 -86.6445     123 -86.5617     124 -86.4197     125 -86.8911
     126 -86.3262     127 -35.8457     128 -36.7152     129 -35.6917     130 -35.6489
     131 -36.1773     132 -35.7126     133 -36.2079
 
 
 
 E-fermi :   2.3043     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2167      2.00000
      3     -36.1934      2.00000
      4     -36.1676      2.00000
      5     -36.1491      2.00000
      6     -36.0876      2.00000
      7     -36.0681      2.00000
      8     -36.0205      2.00000
      9     -35.9749      2.00000
     10     -35.9595      2.00000
     11     -35.9222      2.00000
     12     -35.8771      2.00000
     13     -35.8524      2.00000
     14     -35.8441      2.00000
     15     -35.8217      2.00000
     16     -35.8155      2.00000
     17     -35.7598      2.00000
     18     -35.7367      2.00000
     19     -35.6845      2.00000
     20     -35.6620      2.00000
     21     -35.6502      2.00000
     22     -35.5895      2.00000
     23     -35.5783      2.00000
     24     -35.5765      2.00000
     25     -35.5045      2.00000
     26     -35.5020      2.00000
     27     -35.4923      2.00000
     28     -35.4726      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6262      2.00000
     32     -18.5450      2.00000
     33     -18.5305      2.00000
     34     -18.4084      2.00000
     35     -18.3711      2.00000
     36     -18.2972      2.00000
     37     -18.2750      2.00000
     38     -18.2339      2.00000
     39     -18.2334      2.00000
     40     -18.1515      2.00000
     41     -18.1332      2.00000
     42     -18.0890      2.00000
     43     -18.0759      2.00000
     44     -18.0668      2.00000
     45     -18.0108      2.00000
     46     -18.0045      2.00000
     47     -17.9805      2.00000
     48     -17.8988      2.00000
     49     -17.8955      2.00000
     50     -17.6691      2.00000
     51     -17.5598      2.00000
     52     -17.5158      2.00000
     53     -17.5024      2.00000
     54     -17.4732      2.00000
     55     -17.4296      2.00000
     56     -17.4101      2.00000
     57     -17.3949      2.00000
     58     -17.3589      2.00000
     59     -17.3413      2.00000
     60     -17.3191      2.00000
     61     -17.2982      2.00000
     62     -17.2951      2.00000
     63     -17.2824      2.00000
     64     -17.2641      2.00000
     65     -17.2433      2.00000
     66     -17.2367      2.00000
     67     -17.1967      2.00000
     68     -17.1812      2.00000
     69     -17.1741      2.00000
     70     -17.1638      2.00000
     71     -17.1570      2.00000
     72     -17.1507      2.00000
     73     -17.1417      2.00000
     74     -17.1339      2.00000
     75     -17.1192      2.00000
     76     -17.1043      2.00000
     77     -17.0876      2.00000
     78     -17.0803      2.00000
     79     -17.0616      2.00000
     80     -17.0569      2.00000
     81     -17.0520      2.00000
     82     -17.0291      2.00000
     83     -17.0126      2.00000
     84     -17.0110      2.00000
     85     -17.0074      2.00000
     86     -16.9885      2.00000
     87     -16.9803      2.00000
     88     -16.9778      2.00000
     89     -16.9655      2.00000
     90     -16.9633      2.00000
     91     -16.9560      2.00000
     92     -16.9459      2.00000
     93     -16.9410      2.00000
     94     -16.9299      2.00000
     95     -16.9126      2.00000
     96     -16.9030      2.00000
     97     -16.8853      2.00000
     98     -16.8781      2.00000
     99     -16.8716      2.00000
    100     -16.8590      2.00000
    101     -16.8460      2.00000
    102     -16.8427      2.00000
    103     -16.8315      2.00000
    104     -16.8279      2.00000
    105     -16.8184      2.00000
    106     -16.8108      2.00000
    107     -16.8024      2.00000
    108     -16.7889      2.00000
    109     -16.7810      2.00000
    110     -16.7581      2.00000
    111     -16.7493      2.00000
    112     -16.7388      2.00000
    113     -16.7176      2.00000
    114     -16.7156      2.00000
    115     -16.7136      2.00000
    116     -16.7080      2.00000
    117     -16.6937      2.00000
    118     -16.6914      2.00000
    119     -16.6744      2.00000
    120     -16.6616      2.00000
    121     -16.6469      2.00000
    122     -16.6335      2.00000
    123     -16.6133      2.00000
    124     -16.6080      2.00000
    125     -16.6021      2.00000
    126     -16.5896      2.00000
    127     -16.5797      2.00000
    128     -16.5761      2.00000
    129     -16.5560      2.00000
    130     -16.5541      2.00000
    131     -16.5404      2.00000
    132     -16.5024      2.00000
    133     -16.5003      2.00000
    134     -16.4688      2.00000
    135     -16.4312      2.00000
    136     -16.4308      2.00000
    137     -16.4131      2.00000
    138     -16.3659      2.00000
    139     -16.3570      2.00000
    140     -15.7474      2.00000
    141     -15.6787      2.00000
    142     -15.6669      2.00000
    143     -15.6335      2.00000
    144     -15.5580      2.00000
    145     -15.5019      2.00000
    146     -15.4706      2.00000
    147     -15.4629      2.00000
    148     -15.4409      2.00000
    149     -15.4353      2.00000
    150     -15.4151      2.00000
    151     -15.3841      2.00000
    152     -15.3512      2.00000
    153     -15.3488      2.00000
    154     -15.3460      2.00000
    155     -15.3345      2.00000
    156     -15.3278      2.00000
    157     -15.2938      2.00000
    158     -15.2747      2.00000
    159     -15.2674      2.00000
    160     -15.2381      2.00000
    161     -15.2075      2.00000
    162     -15.1937      2.00000
    163     -15.1906      2.00000
    164     -15.1862      2.00000
    165     -15.1831      2.00000
    166     -15.1622      2.00000
    167     -15.1457      2.00000
    168     -15.1342      2.00000
    169     -15.1279      2.00000
    170     -15.1187      2.00000
    171     -15.1028      2.00000
    172     -15.1000      2.00000
    173     -15.0787      2.00000
    174     -15.0705      2.00000
    175     -15.0701      2.00000
    176     -15.0227      2.00000
    177     -15.0074      2.00000
    178     -15.0054      2.00000
    179     -14.9870      2.00000
    180     -14.9771      2.00000
    181     -14.9726      2.00000
    182     -14.9434      2.00000
    183     -14.9387      2.00000
    184     -14.9331      2.00000
    185     -14.9293      2.00000
    186     -14.9037      2.00000
    187     -14.8795      2.00000
    188     -14.8725      2.00000
    189     -14.8416      2.00000
    190     -14.8390      2.00000
    191     -14.8371      2.00000
    192     -14.7764      2.00000
    193     -14.7720      2.00000
    194     -14.7563      2.00000
    195     -14.6571      2.00000
    196     -14.6418      2.00000
    197     -14.5368      2.00000
    198     -14.4702      2.00000
    199      -6.1774      2.00000
    200      -5.4851      2.00000
    201      -5.2166      2.00000
    202      -5.1760      2.00000
    203      -5.1602      2.00000
    204      -5.1036      2.00000
    205      -5.0183      2.00000
    206      -4.9993      2.00000
    207      -4.9581      2.00000
    208      -4.9092      2.00000
    209      -4.8969      2.00000
    210      -4.8268      2.00000
    211      -4.7779      2.00000
    212      -4.7628      2.00000
    213      -4.6776      2.00000
    214      -4.6710      2.00000
    215      -4.6572      2.00000
    216      -4.6036      2.00000
    217      -4.6025      2.00000
    218      -3.3565      2.00000
    219      -3.3206      2.00000
    220      -3.2786      2.00000
    221      -3.2421      2.00000
    222      -3.1509      2.00000
    223      -3.1006      2.00000
    224      -3.0840      2.00000
    225      -3.0524      2.00000
    226      -3.0512      2.00000
    227      -2.9811      2.00000
    228      -2.9663      2.00000
    229      -2.9556      2.00000
    230      -2.9279      2.00000
    231      -2.9175      2.00000
    232      -2.8971      2.00000
    233      -2.8760      2.00000
    234      -2.8580      2.00000
    235      -2.8525      2.00000
    236      -2.8349      2.00000
    237      -2.8108      2.00000
    238      -2.7972      2.00000
    239      -2.7837      2.00000
    240      -2.7754      2.00000
    241      -2.7658      2.00000
    242      -2.7522      2.00000
    243      -2.7281      2.00000
    244      -2.7116      2.00000
    245      -2.6756      2.00000
    246      -2.6600      2.00000
    247      -2.6443      2.00000
    248      -2.6383      2.00000
    249      -2.6270      2.00000
    250      -2.6178      2.00000
    251      -2.5993      2.00000
    252      -2.5938      2.00000
    253      -2.5507      2.00000
    254      -2.5266      2.00000
    255      -2.5150      2.00000
    256      -2.5128      2.00000
    257      -2.4941      2.00000
    258      -2.4743      2.00000
    259      -2.4626      2.00000
    260      -2.4534      2.00000
    261      -2.3989      2.00000
    262      -2.3838      2.00000
    263      -2.3701      2.00000
    264      -2.3585      2.00000
    265      -2.3523      2.00000
    266      -2.3213      2.00000
    267      -2.3067      2.00000
    268      -2.2940      2.00000
    269      -2.2872      2.00000
    270      -2.2090      2.00000
    271      -2.2039      2.00000
    272      -2.1986      2.00000
    273      -2.1783      2.00000
    274      -2.1747      2.00000
    275      -2.1726      2.00000
    276      -1.9459      2.00000
    277      -1.6394      2.00000
    278      -1.3343      2.00000
    279      -1.2537      2.00000
    280      -1.2392      2.00000
    281      -1.0777      2.00000
    282      -1.0619      2.00000
    283      -1.0093      2.00000
    284      -0.9558      2.00000
    285      -0.9202      2.00000
    286      -0.9150      2.00000
    287      -0.8842      2.00000
    288      -0.8654      2.00000
    289      -0.8505      2.00000
    290      -0.8259      2.00000
    291      -0.7613      2.00000
    292      -0.7505      2.00000
    293      -0.7175      2.00000
    294      -0.7126      2.00000
    295      -0.6754      2.00000
    296      -0.6498      2.00000
    297      -0.6423      2.00000
    298      -0.6263      2.00000
    299      -0.6085      2.00000
    300      -0.5884      2.00000
    301      -0.5740      2.00000
    302      -0.5649      2.00000
    303      -0.5541      2.00000
    304      -0.5364      2.00000
    305      -0.5185      2.00000
    306      -0.4938      2.00000
    307      -0.4550      2.00000
    308      -0.4368      2.00000
    309      -0.4127      2.00000
    310      -0.4056      2.00000
    311      -0.4013      2.00000
    312      -0.3896      2.00000
    313      -0.3857      2.00000
    314      -0.3758      2.00000
    315      -0.3704      2.00000
    316      -0.3494      2.00000
    317      -0.3212      2.00000
    318      -0.3102      2.00000
    319      -0.2946      2.00000
    320      -0.2834      2.00000
    321      -0.2687      2.00000
    322      -0.2592      2.00000
    323      -0.2307      2.00000
    324      -0.2264      2.00000
    325      -0.1932      2.00000
    326      -0.1846      2.00000
    327      -0.1362      2.00000
    328      -0.1307      2.00000
    329      -0.1201      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0961      2.00000
    333      -0.0754      2.00000
    334      -0.0623      2.00000
    335      -0.0352      2.00000
    336      -0.0068      2.00000
    337       0.0005      2.00000
    338       0.0224      2.00000
    339       0.0594      2.00000
    340       0.0709      2.00000
    341       0.0900      2.00000
    342       0.1460      2.00000
    343       0.1556      2.00000
    344       0.1633      2.00000
    345       0.1741      2.00000
    346       0.2079      2.00000
    347       0.2205      2.00000
    348       0.2279      2.00000
    349       0.2614      2.00000
    350       0.2653      2.00000
    351       0.2711      2.00000
    352       0.2735      2.00000
    353       0.2830      2.00000
    354       0.3084      2.00000
    355       0.3605      2.00000
    356       0.3665      2.00000
    357       0.3731      2.00000
    358       0.3902      2.00000
    359       0.4000      2.00000
    360       0.4310      2.00000
    361       0.4381      2.00000
    362       0.4448      2.00000
    363       0.5063      2.00000
    364       0.5100      2.00000
    365       0.5558      2.00000
    366       0.6334      2.00000
    367       0.6363      2.00000
    368       0.7338      2.00000
    369       0.7667      2.00000
    370       0.7881      2.00000
    371       0.8868      2.00000
    372       0.9090      2.00000
    373       0.9277      2.00000
    374       0.9799      2.00000
    375       0.9983      2.00000
    376       1.0069      2.00000
    377       1.0269      2.00000
    378       1.0336      2.00000
    379       1.0630      2.00000
    380       1.0642      2.00000
    381       1.0906      2.00000
    382       1.1105      2.00000
    383       1.1335      2.00000
    384       1.1546      2.00000
    385       1.1656      2.00000
    386       1.1724      2.00000
    387       1.1881      2.00000
    388       1.1978      2.00000
    389       1.2066      2.00000
    390       1.2290      2.00000
    391       1.2482      2.00000
    392       1.2781      2.00000
    393       1.2815      2.00000
    394       1.3012      2.00000
    395       1.3053      2.00000
    396       1.3087      2.00000
    397       1.3290      2.00000
    398       1.3599      2.00000
    399       1.3966      2.00000
    400       1.4105      2.00000
    401       1.4251      2.00000
    402       1.4375      2.00000
    403       1.4465      2.00000
    404       1.4673      2.00000
    405       1.4696      2.00000
    406       1.4758      2.00000
    407       1.4965      2.00000
    408       1.5106      2.00000
    409       1.5199      2.00000
    410       1.5572      2.00000
    411       1.5644      2.00000
    412       1.5742      2.00000
    413       1.6011      2.00000
    414       1.6104      2.00000
    415       1.6196      2.00000
    416       1.6378      2.00000
    417       1.6577      2.00000
    418       1.6862      2.00000
    419       1.7044      2.00000
    420       1.7222      2.00000
    421       1.7257      2.00000
    422       1.7557      2.00000
    423       1.7615      2.00000
    424       1.8233      2.00000
    425       1.8300      2.00000
    426       1.8429      2.00000
    427       1.8981      2.00000
    428       1.8992      2.00000
    429       1.9256      2.00000
    430       1.9746      2.00000
    431       1.9814      2.00000
    432       1.9946      2.00000
    433       7.0337      0.00000
    434       7.6772      0.00000
    435       7.7385      0.00000
    436       8.1233      0.00000
    437       8.1587      0.00000
    438       8.2551      0.00000
    439       8.3493      0.00000
    440       8.4143      0.00000
    441       8.4312      0.00000
    442       8.4866      0.00000
    443       8.5138      0.00000
    444       8.5560      0.00000
    445       8.5664      0.00000
    446       8.5933      0.00000
    447       8.6099      0.00000
    448       8.6444      0.00000
    449       8.7002      0.00000
    450       8.7089      0.00000
    451       8.7349      0.00000
    452       8.7511      0.00000
    453       8.7720      0.00000
    454       8.8057      0.00000
    455       8.8402      0.00000
    456       8.8562      0.00000
    457       8.8819      0.00000
    458       8.8912      0.00000
    459       8.9223      0.00000
    460       8.9289      0.00000
    461       8.9335      0.00000
    462       8.9394      0.00000
    463       8.9642      0.00000
    464       8.9696      0.00000
    465       8.9882      0.00000
    466       8.9967      0.00000
    467       9.0316      0.00000
    468       9.0478      0.00000
    469       9.0726      0.00000
    470       9.1036      0.00000
    471       9.1327      0.00000
    472       9.1764      0.00000
    473       9.1900      0.00000
    474       9.2111      0.00000
    475       9.2152      0.00000
    476       9.2274      0.00000
    477       9.2316      0.00000
    478       9.2599      0.00000
    479       9.2715      0.00000
    480       9.2909      0.00000
    481       9.2967      0.00000
    482       9.3042      0.00000
    483       9.3133      0.00000
    484       9.3275      0.00000
    485       9.3561      0.00000
    486       9.3800      0.00000
    487       9.3875      0.00000
    488       9.4194      0.00000
    489       9.4295      0.00000
    490       9.4420      0.00000
    491       9.4627      0.00000
    492       9.4665      0.00000
    493       9.4782      0.00000
    494       9.4810      0.00000
    495       9.5052      0.00000
    496       9.5161      0.00000
    497       9.5254      0.00000
    498       9.5532      0.00000
    499       9.5606      0.00000
    500       9.5828      0.00000
    501       9.6131      0.00000
    502       9.6154      0.00000
    503       9.6238      0.00000
    504       9.6370      0.00000
    505       9.6522      0.00000
    506       9.6602      0.00000
    507       9.6752      0.00000
    508       9.6780      0.00000
    509       9.6888      0.00000
    510       9.7168      0.00000
    511       9.7202      0.00000
    512       9.7313      0.00000
    513       9.7605      0.00000
    514       9.7626      0.00000
    515       9.7794      0.00000
    516       9.7961      0.00000
    517       9.8024      0.00000
    518       9.8061      0.00000
    519       9.8289      0.00000
    520       9.8439      0.00000
    521       9.8468      0.00000
    522       9.8657      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2167      2.00000
      3     -36.1934      2.00000
      4     -36.1676      2.00000
      5     -36.1491      2.00000
      6     -36.0876      2.00000
      7     -36.0681      2.00000
      8     -36.0205      2.00000
      9     -35.9749      2.00000
     10     -35.9595      2.00000
     11     -35.9222      2.00000
     12     -35.8771      2.00000
     13     -35.8524      2.00000
     14     -35.8441      2.00000
     15     -35.8217      2.00000
     16     -35.8155      2.00000
     17     -35.7598      2.00000
     18     -35.7367      2.00000
     19     -35.6845      2.00000
     20     -35.6620      2.00000
     21     -35.6502      2.00000
     22     -35.5895      2.00000
     23     -35.5783      2.00000
     24     -35.5765      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4923      2.00000
     28     -35.4726      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6550      2.00000
     32     -18.5638      2.00000
     33     -18.4946      2.00000
     34     -18.4369      2.00000
     35     -18.3565      2.00000
     36     -18.3234      2.00000
     37     -18.2700      2.00000
     38     -18.2411      2.00000
     39     -18.2001      2.00000
     40     -18.1625      2.00000
     41     -18.1047      2.00000
     42     -18.0818      2.00000
     43     -18.0616      2.00000
     44     -18.0486      2.00000
     45     -18.0290      2.00000
     46     -18.0067      2.00000
     47     -17.9751      2.00000
     48     -17.9195      2.00000
     49     -17.8668      2.00000
     50     -17.6232      2.00000
     51     -17.5946      2.00000
     52     -17.5036      2.00000
     53     -17.4834      2.00000
     54     -17.4648      2.00000
     55     -17.4477      2.00000
     56     -17.4278      2.00000
     57     -17.3849      2.00000
     58     -17.3621      2.00000
     59     -17.3303      2.00000
     60     -17.3195      2.00000
     61     -17.3116      2.00000
     62     -17.2788      2.00000
     63     -17.2707      2.00000
     64     -17.2556      2.00000
     65     -17.2366      2.00000
     66     -17.2259      2.00000
     67     -17.2127      2.00000
     68     -17.2054      2.00000
     69     -17.1792      2.00000
     70     -17.1641      2.00000
     71     -17.1591      2.00000
     72     -17.1523      2.00000
     73     -17.1436      2.00000
     74     -17.1344      2.00000
     75     -17.1208      2.00000
     76     -17.1166      2.00000
     77     -17.1078      2.00000
     78     -17.0799      2.00000
     79     -17.0678      2.00000
     80     -17.0600      2.00000
     81     -17.0549      2.00000
     82     -17.0339      2.00000
     83     -17.0302      2.00000
     84     -17.0164      2.00000
     85     -17.0041      2.00000
     86     -16.9903      2.00000
     87     -16.9840      2.00000
     88     -16.9803      2.00000
     89     -16.9716      2.00000
     90     -16.9628      2.00000
     91     -16.9522      2.00000
     92     -16.9432      2.00000
     93     -16.9372      2.00000
     94     -16.9293      2.00000
     95     -16.9196      2.00000
     96     -16.9022      2.00000
     97     -16.8907      2.00000
     98     -16.8819      2.00000
     99     -16.8601      2.00000
    100     -16.8478      2.00000
    101     -16.8442      2.00000
    102     -16.8392      2.00000
    103     -16.8377      2.00000
    104     -16.8248      2.00000
    105     -16.8213      2.00000
    106     -16.8107      2.00000
    107     -16.8015      2.00000
    108     -16.7753      2.00000
    109     -16.7696      2.00000
    110     -16.7663      2.00000
    111     -16.7517      2.00000
    112     -16.7423      2.00000
    113     -16.7340      2.00000
    114     -16.7259      2.00000
    115     -16.7187      2.00000
    116     -16.7152      2.00000
    117     -16.7058      2.00000
    118     -16.6833      2.00000
    119     -16.6668      2.00000
    120     -16.6564      2.00000
    121     -16.6318      2.00000
    122     -16.6288      2.00000
    123     -16.6109      2.00000
    124     -16.6067      2.00000
    125     -16.6019      2.00000
    126     -16.5882      2.00000
    127     -16.5854      2.00000
    128     -16.5737      2.00000
    129     -16.5599      2.00000
    130     -16.5512      2.00000
    131     -16.5389      2.00000
    132     -16.5150      2.00000
    133     -16.4876      2.00000
    134     -16.4749      2.00000
    135     -16.4450      2.00000
    136     -16.4163      2.00000
    137     -16.3975      2.00000
    138     -16.3785      2.00000
    139     -16.3605      2.00000
    140     -15.7454      2.00000
    141     -15.6858      2.00000
    142     -15.6695      2.00000
    143     -15.5970      2.00000
    144     -15.5516      2.00000
    145     -15.5131      2.00000
    146     -15.4954      2.00000
    147     -15.4750      2.00000
    148     -15.4341      2.00000
    149     -15.4176      2.00000
    150     -15.4102      2.00000
    151     -15.3926      2.00000
    152     -15.3787      2.00000
    153     -15.3566      2.00000
    154     -15.3386      2.00000
    155     -15.3254      2.00000
    156     -15.3133      2.00000
    157     -15.2873      2.00000
    158     -15.2753      2.00000
    159     -15.2605      2.00000
    160     -15.2374      2.00000
    161     -15.2210      2.00000
    162     -15.2165      2.00000
    163     -15.2009      2.00000
    164     -15.1889      2.00000
    165     -15.1800      2.00000
    166     -15.1568      2.00000
    167     -15.1522      2.00000
    168     -15.1450      2.00000
    169     -15.1288      2.00000
    170     -15.1209      2.00000
    171     -15.0978      2.00000
    172     -15.0816      2.00000
    173     -15.0711      2.00000
    174     -15.0646      2.00000
    175     -15.0603      2.00000
    176     -15.0519      2.00000
    177     -15.0268      2.00000
    178     -15.0138      2.00000
    179     -15.0076      2.00000
    180     -14.9808      2.00000
    181     -14.9658      2.00000
    182     -14.9571      2.00000
    183     -14.9410      2.00000
    184     -14.9279      2.00000
    185     -14.9008      2.00000
    186     -14.8983      2.00000
    187     -14.8772      2.00000
    188     -14.8657      2.00000
    189     -14.8427      2.00000
    190     -14.8384      2.00000
    191     -14.8049      2.00000
    192     -14.7854      2.00000
    193     -14.7690      2.00000
    194     -14.7476      2.00000
    195     -14.6425      2.00000
    196     -14.6318      2.00000
    197     -14.5257      2.00000
    198     -14.4745      2.00000
    199      -6.1883      2.00000
    200      -5.3751      2.00000
    201      -5.2754      2.00000
    202      -5.1888      2.00000
    203      -5.1271      2.00000
    204      -5.0485      2.00000
    205      -5.0301      2.00000
    206      -5.0001      2.00000
    207      -4.9517      2.00000
    208      -4.9145      2.00000
    209      -4.9077      2.00000
    210      -4.8256      2.00000
    211      -4.8028      2.00000
    212      -4.7803      2.00000
    213      -4.7152      2.00000
    214      -4.6849      2.00000
    215      -4.6668      2.00000
    216      -4.6149      2.00000
    217      -4.5472      2.00000
    218      -3.5723      2.00000
    219      -3.4394      2.00000
    220      -3.3321      2.00000
    221      -3.2474      2.00000
    222      -3.1623      2.00000
    223      -3.1506      2.00000
    224      -3.1213      2.00000
    225      -3.1035      2.00000
    226      -3.0725      2.00000
    227      -3.0295      2.00000
    228      -3.0015      2.00000
    229      -2.9777      2.00000
    230      -2.9757      2.00000
    231      -2.9495      2.00000
    232      -2.9211      2.00000
    233      -2.9071      2.00000
    234      -2.8717      2.00000
    235      -2.8451      2.00000
    236      -2.8247      2.00000
    237      -2.8146      2.00000
    238      -2.7996      2.00000
    239      -2.7666      2.00000
    240      -2.7606      2.00000
    241      -2.7521      2.00000
    242      -2.7407      2.00000
    243      -2.7166      2.00000
    244      -2.7045      2.00000
    245      -2.6834      2.00000
    246      -2.6692      2.00000
    247      -2.6472      2.00000
    248      -2.6221      2.00000
    249      -2.6104      2.00000
    250      -2.6027      2.00000
    251      -2.5859      2.00000
    252      -2.5591      2.00000
    253      -2.5437      2.00000
    254      -2.5315      2.00000
    255      -2.5204      2.00000
    256      -2.5158      2.00000
    257      -2.4951      2.00000
    258      -2.4496      2.00000
    259      -2.4291      2.00000
    260      -2.4023      2.00000
    261      -2.3882      2.00000
    262      -2.3835      2.00000
    263      -2.3670      2.00000
    264      -2.3311      2.00000
    265      -2.3061      2.00000
    266      -2.2866      2.00000
    267      -2.2635      2.00000
    268      -2.2429      2.00000
    269      -2.2282      2.00000
    270      -2.2214      2.00000
    271      -2.1799      2.00000
    272      -2.1464      2.00000
    273      -2.1257      2.00000
    274      -2.0993      2.00000
    275      -2.0665      2.00000
    276      -1.9459      2.00000
    277      -1.6333      2.00000
    278      -1.3067      2.00000
    279      -1.1950      2.00000
    280      -1.0788      2.00000
    281      -1.0654      2.00000
    282      -1.0151      2.00000
    283      -0.9713      2.00000
    284      -0.9437      2.00000
    285      -0.9164      2.00000
    286      -0.8671      2.00000
    287      -0.8255      2.00000
    288      -0.8102      2.00000
    289      -0.8078      2.00000
    290      -0.7740      2.00000
    291      -0.7683      2.00000
    292      -0.7422      2.00000
    293      -0.7170      2.00000
    294      -0.7110      2.00000
    295      -0.6760      2.00000
    296      -0.6633      2.00000
    297      -0.6576      2.00000
    298      -0.6307      2.00000
    299      -0.6149      2.00000
    300      -0.6029      2.00000
    301      -0.5887      2.00000
    302      -0.5742      2.00000
    303      -0.5541      2.00000
    304      -0.5280      2.00000
    305      -0.5120      2.00000
    306      -0.4885      2.00000
    307      -0.4834      2.00000
    308      -0.4541      2.00000
    309      -0.4459      2.00000
    310      -0.4227      2.00000
    311      -0.3958      2.00000
    312      -0.3949      2.00000
    313      -0.3690      2.00000
    314      -0.3660      2.00000
    315      -0.3549      2.00000
    316      -0.3294      2.00000
    317      -0.3211      2.00000
    318      -0.3148      2.00000
    319      -0.3053      2.00000
    320      -0.2954      2.00000
    321      -0.2625      2.00000
    322      -0.2442      2.00000
    323      -0.2365      2.00000
    324      -0.2271      2.00000
    325      -0.2176      2.00000
    326      -0.2050      2.00000
    327      -0.1791      2.00000
    328      -0.1588      2.00000
    329      -0.1513      2.00000
    330      -0.1332      2.00000
    331      -0.1267      2.00000
    332      -0.1060      2.00000
    333      -0.0748      2.00000
    334      -0.0607      2.00000
    335      -0.0517      2.00000
    336      -0.0172      2.00000
    337       0.0040      2.00000
    338       0.0123      2.00000
    339       0.0330      2.00000
    340       0.0424      2.00000
    341       0.0528      2.00000
    342       0.0802      2.00000
    343       0.0931      2.00000
    344       0.1121      2.00000
    345       0.1520      2.00000
    346       0.1562      2.00000
    347       0.1960      2.00000
    348       0.2049      2.00000
    349       0.2176      2.00000
    350       0.2306      2.00000
    351       0.2474      2.00000
    352       0.2762      2.00000
    353       0.2912      2.00000
    354       0.3219      2.00000
    355       0.3273      2.00000
    356       0.3699      2.00000
    357       0.4046      2.00000
    358       0.4138      2.00000
    359       0.4464      2.00000
    360       0.4604      2.00000
    361       0.4761      2.00000
    362       0.5139      2.00000
    363       0.5349      2.00000
    364       0.5716      2.00000
    365       0.6211      2.00000
    366       0.6716      2.00000
    367       0.6901      2.00000
    368       0.7059      2.00000
    369       0.7131      2.00000
    370       0.7399      2.00000
    371       0.8226      2.00000
    372       0.9004      2.00000
    373       0.9160      2.00000
    374       0.9527      2.00000
    375       0.9814      2.00000
    376       0.9849      2.00000
    377       1.0448      2.00000
    378       1.0641      2.00000
    379       1.0669      2.00000
    380       1.0880      2.00000
    381       1.1117      2.00000
    382       1.1210      2.00000
    383       1.1336      2.00000
    384       1.1688      2.00000
    385       1.1951      2.00000
    386       1.2118      2.00000
    387       1.2172      2.00000
    388       1.2355      2.00000
    389       1.2475      2.00000
    390       1.2625      2.00000
    391       1.2706      2.00000
    392       1.2817      2.00000
    393       1.2948      2.00000
    394       1.3163      2.00000
    395       1.3192      2.00000
    396       1.3266      2.00000
    397       1.3475      2.00000
    398       1.3679      2.00000
    399       1.3924      2.00000
    400       1.4021      2.00000
    401       1.4074      2.00000
    402       1.4226      2.00000
    403       1.4403      2.00000
    404       1.4513      2.00000
    405       1.4592      2.00000
    406       1.4596      2.00000
    407       1.4836      2.00000
    408       1.4986      2.00000
    409       1.5061      2.00000
    410       1.5151      2.00000
    411       1.5548      2.00000
    412       1.5593      2.00000
    413       1.5812      2.00000
    414       1.5844      2.00000
    415       1.5997      2.00000
    416       1.6141      2.00000
    417       1.6237      2.00000
    418       1.6437      2.00000
    419       1.6767      2.00000
    420       1.7064      2.00000
    421       1.7221      2.00000
    422       1.7414      2.00000
    423       1.7464      2.00000
    424       1.7594      2.00000
    425       1.7664      2.00000
    426       1.7978      2.00000
    427       1.8286      2.00000
    428       1.8819      2.00000
    429       1.9217      2.00000
    430       1.9321      2.00000
    431       1.9942      2.00000
    432       2.0285      2.00000
    433       7.6173      0.00000
    434       7.9589      0.00000
    435       8.0488      0.00000
    436       8.1098      0.00000
    437       8.1937      0.00000
    438       8.2192      0.00000
    439       8.2925      0.00000
    440       8.3904      0.00000
    441       8.4113      0.00000
    442       8.4526      0.00000
    443       8.4779      0.00000
    444       8.5158      0.00000
    445       8.5425      0.00000
    446       8.5970      0.00000
    447       8.6067      0.00000
    448       8.6465      0.00000
    449       8.6518      0.00000
    450       8.6722      0.00000
    451       8.7020      0.00000
    452       8.7521      0.00000
    453       8.7707      0.00000
    454       8.8009      0.00000
    455       8.8053      0.00000
    456       8.8218      0.00000
    457       8.8487      0.00000
    458       8.8640      0.00000
    459       8.8858      0.00000
    460       8.9170      0.00000
    461       8.9212      0.00000
    462       8.9683      0.00000
    463       8.9870      0.00000
    464       9.0012      0.00000
    465       9.0172      0.00000
    466       9.0539      0.00000
    467       9.0774      0.00000
    468       9.0877      0.00000
    469       9.1095      0.00000
    470       9.1215      0.00000
    471       9.1485      0.00000
    472       9.1523      0.00000
    473       9.1598      0.00000
    474       9.1712      0.00000
    475       9.2019      0.00000
    476       9.2121      0.00000
    477       9.2423      0.00000
    478       9.2525      0.00000
    479       9.2627      0.00000
    480       9.2782      0.00000
    481       9.2878      0.00000
    482       9.2906      0.00000
    483       9.3065      0.00000
    484       9.3272      0.00000
    485       9.3438      0.00000
    486       9.3587      0.00000
    487       9.3623      0.00000
    488       9.3807      0.00000
    489       9.3900      0.00000
    490       9.4077      0.00000
    491       9.4298      0.00000
    492       9.4373      0.00000
    493       9.4458      0.00000
    494       9.4645      0.00000
    495       9.4972      0.00000
    496       9.5019      0.00000
    497       9.5201      0.00000
    498       9.5375      0.00000
    499       9.5440      0.00000
    500       9.5667      0.00000
    501       9.5765      0.00000
    502       9.5842      0.00000
    503       9.5941      0.00000
    504       9.5972      0.00000
    505       9.6155      0.00000
    506       9.6313      0.00000
    507       9.6473      0.00000
    508       9.6595      0.00000
    509       9.6697      0.00000
    510       9.6768      0.00000
    511       9.6921      0.00000
    512       9.7028      0.00000
    513       9.7118      0.00000
    514       9.7376      0.00000
    515       9.7487      0.00000
    516       9.7604      0.00000
    517       9.7920      0.00000
    518       9.8099      0.00000
    519       9.8184      0.00000
    520       9.8321      0.00000
    521       9.8499      0.00000
    522       9.8672      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2167      2.00000
      3     -36.1934      2.00000
      4     -36.1676      2.00000
      5     -36.1491      2.00000
      6     -36.0876      2.00000
      7     -36.0681      2.00000
      8     -36.0205      2.00000
      9     -35.9749      2.00000
     10     -35.9595      2.00000
     11     -35.9222      2.00000
     12     -35.8771      2.00000
     13     -35.8524      2.00000
     14     -35.8441      2.00000
     15     -35.8217      2.00000
     16     -35.8155      2.00000
     17     -35.7598      2.00000
     18     -35.7367      2.00000
     19     -35.6845      2.00000
     20     -35.6620      2.00000
     21     -35.6502      2.00000
     22     -35.5896      2.00000
     23     -35.5783      2.00000
     24     -35.5765      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4922      2.00000
     28     -35.4726      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6514      2.00000
     32     -18.5350      2.00000
     33     -18.5273      2.00000
     34     -18.4257      2.00000
     35     -18.3798      2.00000
     36     -18.3195      2.00000
     37     -18.2580      2.00000
     38     -18.2509      2.00000
     39     -18.1978      2.00000
     40     -18.1687      2.00000
     41     -18.0953      2.00000
     42     -18.0837      2.00000
     43     -18.0594      2.00000
     44     -18.0558      2.00000
     45     -18.0290      2.00000
     46     -18.0029      2.00000
     47     -17.9761      2.00000
     48     -17.9276      2.00000
     49     -17.8651      2.00000
     50     -17.6040      2.00000
     51     -17.5733      2.00000
     52     -17.5172      2.00000
     53     -17.4974      2.00000
     54     -17.4437      2.00000
     55     -17.4229      2.00000
     56     -17.4134      2.00000
     57     -17.4071      2.00000
     58     -17.3622      2.00000
     59     -17.3562      2.00000
     60     -17.3277      2.00000
     61     -17.3179      2.00000
     62     -17.2951      2.00000
     63     -17.2649      2.00000
     64     -17.2541      2.00000
     65     -17.2377      2.00000
     66     -17.2219      2.00000
     67     -17.2150      2.00000
     68     -17.2067      2.00000
     69     -17.1988      2.00000
     70     -17.1642      2.00000
     71     -17.1532      2.00000
     72     -17.1431      2.00000
     73     -17.1355      2.00000
     74     -17.1226      2.00000
     75     -17.1203      2.00000
     76     -17.1109      2.00000
     77     -17.0960      2.00000
     78     -17.0908      2.00000
     79     -17.0769      2.00000
     80     -17.0673      2.00000
     81     -17.0449      2.00000
     82     -17.0390      2.00000
     83     -17.0315      2.00000
     84     -17.0195      2.00000
     85     -17.0054      2.00000
     86     -17.0003      2.00000
     87     -16.9920      2.00000
     88     -16.9805      2.00000
     89     -16.9682      2.00000
     90     -16.9640      2.00000
     91     -16.9483      2.00000
     92     -16.9464      2.00000
     93     -16.9340      2.00000
     94     -16.9255      2.00000
     95     -16.9140      2.00000
     96     -16.8954      2.00000
     97     -16.8914      2.00000
     98     -16.8854      2.00000
     99     -16.8732      2.00000
    100     -16.8535      2.00000
    101     -16.8451      2.00000
    102     -16.8420      2.00000
    103     -16.8369      2.00000
    104     -16.8275      2.00000
    105     -16.8171      2.00000
    106     -16.8109      2.00000
    107     -16.7971      2.00000
    108     -16.7731      2.00000
    109     -16.7669      2.00000
    110     -16.7536      2.00000
    111     -16.7488      2.00000
    112     -16.7431      2.00000
    113     -16.7328      2.00000
    114     -16.7213      2.00000
    115     -16.7153      2.00000
    116     -16.7100      2.00000
    117     -16.7041      2.00000
    118     -16.6945      2.00000
    119     -16.6769      2.00000
    120     -16.6529      2.00000
    121     -16.6398      2.00000
    122     -16.6278      2.00000
    123     -16.6159      2.00000
    124     -16.6054      2.00000
    125     -16.5960      2.00000
    126     -16.5919      2.00000
    127     -16.5852      2.00000
    128     -16.5679      2.00000
    129     -16.5556      2.00000
    130     -16.5530      2.00000
    131     -16.5367      2.00000
    132     -16.5140      2.00000
    133     -16.4934      2.00000
    134     -16.4708      2.00000
    135     -16.4433      2.00000
    136     -16.4104      2.00000
    137     -16.3997      2.00000
    138     -16.3850      2.00000
    139     -16.3555      2.00000
    140     -15.7266      2.00000
    141     -15.6773      2.00000
    142     -15.6632      2.00000
    143     -15.6078      2.00000
    144     -15.5534      2.00000
    145     -15.5072      2.00000
    146     -15.4920      2.00000
    147     -15.4865      2.00000
    148     -15.4499      2.00000
    149     -15.4335      2.00000
    150     -15.4255      2.00000
    151     -15.3867      2.00000
    152     -15.3641      2.00000
    153     -15.3583      2.00000
    154     -15.3445      2.00000
    155     -15.3355      2.00000
    156     -15.3149      2.00000
    157     -15.2840      2.00000
    158     -15.2774      2.00000
    159     -15.2624      2.00000
    160     -15.2293      2.00000
    161     -15.2154      2.00000
    162     -15.2124      2.00000
    163     -15.1938      2.00000
    164     -15.1879      2.00000
    165     -15.1841      2.00000
    166     -15.1615      2.00000
    167     -15.1536      2.00000
    168     -15.1441      2.00000
    169     -15.1232      2.00000
    170     -15.1166      2.00000
    171     -15.1075      2.00000
    172     -15.0852      2.00000
    173     -15.0672      2.00000
    174     -15.0632      2.00000
    175     -15.0575      2.00000
    176     -15.0561      2.00000
    177     -15.0166      2.00000
    178     -15.0154      2.00000
    179     -15.0073      2.00000
    180     -14.9773      2.00000
    181     -14.9672      2.00000
    182     -14.9543      2.00000
    183     -14.9440      2.00000
    184     -14.9221      2.00000
    185     -14.9035      2.00000
    186     -14.9024      2.00000
    187     -14.8797      2.00000
    188     -14.8611      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8029      2.00000
    192     -14.7819      2.00000
    193     -14.7729      2.00000
    194     -14.7454      2.00000
    195     -14.6429      2.00000
    196     -14.6323      2.00000
    197     -14.5259      2.00000
    198     -14.4745      2.00000
    199      -6.1857      2.00000
    200      -5.3644      2.00000
    201      -5.2756      2.00000
    202      -5.2082      2.00000
    203      -5.1316      2.00000
    204      -5.0460      2.00000
    205      -5.0200      2.00000
    206      -4.9990      2.00000
    207      -4.9459      2.00000
    208      -4.9203      2.00000
    209      -4.9105      2.00000
    210      -4.8186      2.00000
    211      -4.8028      2.00000
    212      -4.7807      2.00000
    213      -4.7089      2.00000
    214      -4.6876      2.00000
    215      -4.6688      2.00000
    216      -4.6178      2.00000
    217      -4.5488      2.00000
    218      -3.5572      2.00000
    219      -3.4046      2.00000
    220      -3.2927      2.00000
    221      -3.2535      2.00000
    222      -3.1913      2.00000
    223      -3.1510      2.00000
    224      -3.1332      2.00000
    225      -3.1096      2.00000
    226      -3.0714      2.00000
    227      -3.0373      2.00000
    228      -3.0100      2.00000
    229      -2.9779      2.00000
    230      -2.9685      2.00000
    231      -2.9658      2.00000
    232      -2.9540      2.00000
    233      -2.9168      2.00000
    234      -2.8853      2.00000
    235      -2.8779      2.00000
    236      -2.8329      2.00000
    237      -2.8079      2.00000
    238      -2.7946      2.00000
    239      -2.7687      2.00000
    240      -2.7579      2.00000
    241      -2.7404      2.00000
    242      -2.7224      2.00000
    243      -2.7149      2.00000
    244      -2.7059      2.00000
    245      -2.6885      2.00000
    246      -2.6825      2.00000
    247      -2.6610      2.00000
    248      -2.6400      2.00000
    249      -2.6292      2.00000
    250      -2.5990      2.00000
    251      -2.5832      2.00000
    252      -2.5515      2.00000
    253      -2.5382      2.00000
    254      -2.5307      2.00000
    255      -2.5075      2.00000
    256      -2.4967      2.00000
    257      -2.4858      2.00000
    258      -2.4523      2.00000
    259      -2.4198      2.00000
    260      -2.4030      2.00000
    261      -2.3881      2.00000
    262      -2.3697      2.00000
    263      -2.3634      2.00000
    264      -2.3332      2.00000
    265      -2.2950      2.00000
    266      -2.2828      2.00000
    267      -2.2738      2.00000
    268      -2.2357      2.00000
    269      -2.2259      2.00000
    270      -2.2164      2.00000
    271      -2.1741      2.00000
    272      -2.1463      2.00000
    273      -2.1233      2.00000
    274      -2.1016      2.00000
    275      -2.0667      2.00000
    276      -1.9463      2.00000
    277      -1.6333      2.00000
    278      -1.2356      2.00000
    279      -1.1881      2.00000
    280      -1.1069      2.00000
    281      -1.0816      2.00000
    282      -1.0214      2.00000
    283      -0.9639      2.00000
    284      -0.9454      2.00000
    285      -0.9229      2.00000
    286      -0.8656      2.00000
    287      -0.8475      2.00000
    288      -0.8164      2.00000
    289      -0.8094      2.00000
    290      -0.7871      2.00000
    291      -0.7662      2.00000
    292      -0.7354      2.00000
    293      -0.7211      2.00000
    294      -0.7086      2.00000
    295      -0.6931      2.00000
    296      -0.6815      2.00000
    297      -0.6436      2.00000
    298      -0.6199      2.00000
    299      -0.6184      2.00000
    300      -0.6043      2.00000
    301      -0.5765      2.00000
    302      -0.5648      2.00000
    303      -0.5553      2.00000
    304      -0.5288      2.00000
    305      -0.5250      2.00000
    306      -0.4884      2.00000
    307      -0.4693      2.00000
    308      -0.4652      2.00000
    309      -0.4575      2.00000
    310      -0.4308      2.00000
    311      -0.4112      2.00000
    312      -0.4026      2.00000
    313      -0.3673      2.00000
    314      -0.3631      2.00000
    315      -0.3508      2.00000
    316      -0.3332      2.00000
    317      -0.3230      2.00000
    318      -0.3150      2.00000
    319      -0.2975      2.00000
    320      -0.2785      2.00000
    321      -0.2750      2.00000
    322      -0.2442      2.00000
    323      -0.2417      2.00000
    324      -0.2384      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1551      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1314      2.00000
    332      -0.1152      2.00000
    333      -0.0723      2.00000
    334      -0.0591      2.00000
    335      -0.0352      2.00000
    336      -0.0210      2.00000
    337      -0.0041      2.00000
    338       0.0004      2.00000
    339       0.0270      2.00000
    340       0.0416      2.00000
    341       0.0627      2.00000
    342       0.0760      2.00000
    343       0.0887      2.00000
    344       0.1273      2.00000
    345       0.1580      2.00000
    346       0.1742      2.00000
    347       0.1779      2.00000
    348       0.2060      2.00000
    349       0.2235      2.00000
    350       0.2382      2.00000
    351       0.2544      2.00000
    352       0.2729      2.00000
    353       0.3017      2.00000
    354       0.3197      2.00000
    355       0.3305      2.00000
    356       0.3658      2.00000
    357       0.3917      2.00000
    358       0.4158      2.00000
    359       0.4391      2.00000
    360       0.4617      2.00000
    361       0.4830      2.00000
    362       0.5081      2.00000
    363       0.5321      2.00000
    364       0.5677      2.00000
    365       0.6234      2.00000
    366       0.6746      2.00000
    367       0.6853      2.00000
    368       0.7052      2.00000
    369       0.7087      2.00000
    370       0.7695      2.00000
    371       0.8242      2.00000
    372       0.8780      2.00000
    373       0.9255      2.00000
    374       0.9625      2.00000
    375       0.9926      2.00000
    376       1.0119      2.00000
    377       1.0445      2.00000
    378       1.0594      2.00000
    379       1.0797      2.00000
    380       1.0861      2.00000
    381       1.1162      2.00000
    382       1.1200      2.00000
    383       1.1369      2.00000
    384       1.1630      2.00000
    385       1.1870      2.00000
    386       1.1959      2.00000
    387       1.2153      2.00000
    388       1.2347      2.00000
    389       1.2570      2.00000
    390       1.2615      2.00000
    391       1.2734      2.00000
    392       1.2843      2.00000
    393       1.2910      2.00000
    394       1.3144      2.00000
    395       1.3271      2.00000
    396       1.3373      2.00000
    397       1.3571      2.00000
    398       1.3717      2.00000
    399       1.3968      2.00000
    400       1.3998      2.00000
    401       1.4080      2.00000
    402       1.4196      2.00000
    403       1.4319      2.00000
    404       1.4421      2.00000
    405       1.4623      2.00000
    406       1.4727      2.00000
    407       1.4769      2.00000
    408       1.4857      2.00000
    409       1.4952      2.00000
    410       1.5033      2.00000
    411       1.5436      2.00000
    412       1.5543      2.00000
    413       1.5720      2.00000
    414       1.5837      2.00000
    415       1.5985      2.00000
    416       1.6162      2.00000
    417       1.6272      2.00000
    418       1.6691      2.00000
    419       1.6774      2.00000
    420       1.7120      2.00000
    421       1.7279      2.00000
    422       1.7317      2.00000
    423       1.7434      2.00000
    424       1.7566      2.00000
    425       1.7723      2.00000
    426       1.7989      2.00000
    427       1.8284      2.00000
    428       1.8835      2.00000
    429       1.9163      2.00000
    430       1.9347      2.00000
    431       1.9964      2.00000
    432       2.0290      2.00000
    433       7.6415      0.00000
    434       7.9541      0.00000
    435       8.0707      0.00000
    436       8.1188      0.00000
    437       8.1634      0.00000
    438       8.1961      0.00000
    439       8.3056      0.00000
    440       8.3937      0.00000
    441       8.4004      0.00000
    442       8.4381      0.00000
    443       8.4685      0.00000
    444       8.4910      0.00000
    445       8.5247      0.00000
    446       8.5715      0.00000
    447       8.6096      0.00000
    448       8.6160      0.00000
    449       8.6474      0.00000
    450       8.7064      0.00000
    451       8.7372      0.00000
    452       8.7735      0.00000
    453       8.7864      0.00000
    454       8.8003      0.00000
    455       8.8142      0.00000
    456       8.8317      0.00000
    457       8.8551      0.00000
    458       8.9019      0.00000
    459       8.9147      0.00000
    460       8.9177      0.00000
    461       8.9471      0.00000
    462       8.9542      0.00000
    463       8.9777      0.00000
    464       8.9895      0.00000
    465       9.0286      0.00000
    466       9.0447      0.00000
    467       9.0701      0.00000
    468       9.0780      0.00000
    469       9.1029      0.00000
    470       9.1158      0.00000
    471       9.1247      0.00000
    472       9.1397      0.00000
    473       9.1600      0.00000
    474       9.1806      0.00000
    475       9.1941      0.00000
    476       9.2046      0.00000
    477       9.2389      0.00000
    478       9.2431      0.00000
    479       9.2551      0.00000
    480       9.2823      0.00000
    481       9.2861      0.00000
    482       9.2972      0.00000
    483       9.3152      0.00000
    484       9.3311      0.00000
    485       9.3391      0.00000
    486       9.3458      0.00000
    487       9.3596      0.00000
    488       9.3761      0.00000
    489       9.3837      0.00000
    490       9.4052      0.00000
    491       9.4270      0.00000
    492       9.4501      0.00000
    493       9.4591      0.00000
    494       9.4673      0.00000
    495       9.4833      0.00000
    496       9.5014      0.00000
    497       9.5151      0.00000
    498       9.5263      0.00000
    499       9.5431      0.00000
    500       9.5505      0.00000
    501       9.5713      0.00000
    502       9.5810      0.00000
    503       9.5865      0.00000
    504       9.5958      0.00000
    505       9.6132      0.00000
    506       9.6230      0.00000
    507       9.6415      0.00000
    508       9.6523      0.00000
    509       9.6533      0.00000
    510       9.6743      0.00000
    511       9.6841      0.00000
    512       9.6946      0.00000
    513       9.7137      0.00000
    514       9.7329      0.00000
    515       9.7562      0.00000
    516       9.7741      0.00000
    517       9.7900      0.00000
    518       9.7931      0.00000
    519       9.8018      0.00000
    520       9.8362      0.00000
    521       9.8524      0.00000
    522       9.8555      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2167      2.00000
      3     -36.1934      2.00000
      4     -36.1676      2.00000
      5     -36.1491      2.00000
      6     -36.0876      2.00000
      7     -36.0681      2.00000
      8     -36.0205      2.00000
      9     -35.9749      2.00000
     10     -35.9595      2.00000
     11     -35.9222      2.00000
     12     -35.8771      2.00000
     13     -35.8524      2.00000
     14     -35.8441      2.00000
     15     -35.8217      2.00000
     16     -35.8155      2.00000
     17     -35.7598      2.00000
     18     -35.7367      2.00000
     19     -35.6845      2.00000
     20     -35.6620      2.00000
     21     -35.6502      2.00000
     22     -35.5896      2.00000
     23     -35.5783      2.00000
     24     -35.5765      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4922      2.00000
     28     -35.4726      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6410      2.00000
     32     -18.5427      2.00000
     33     -18.5188      2.00000
     34     -18.4413      2.00000
     35     -18.3489      2.00000
     36     -18.3207      2.00000
     37     -18.2700      2.00000
     38     -18.2400      2.00000
     39     -18.2016      2.00000
     40     -18.1707      2.00000
     41     -18.1091      2.00000
     42     -18.0846      2.00000
     43     -18.0825      2.00000
     44     -18.0611      2.00000
     45     -18.0297      2.00000
     46     -18.0006      2.00000
     47     -17.9809      2.00000
     48     -17.9271      2.00000
     49     -17.8629      2.00000
     50     -17.6216      2.00000
     51     -17.5418      2.00000
     52     -17.5049      2.00000
     53     -17.4925      2.00000
     54     -17.4808      2.00000
     55     -17.4509      2.00000
     56     -17.3915      2.00000
     57     -17.3719      2.00000
     58     -17.3452      2.00000
     59     -17.3338      2.00000
     60     -17.3226      2.00000
     61     -17.3039      2.00000
     62     -17.2922      2.00000
     63     -17.2797      2.00000
     64     -17.2687      2.00000
     65     -17.2445      2.00000
     66     -17.2361      2.00000
     67     -17.2136      2.00000
     68     -17.2084      2.00000
     69     -17.1947      2.00000
     70     -17.1718      2.00000
     71     -17.1656      2.00000
     72     -17.1441      2.00000
     73     -17.1346      2.00000
     74     -17.1263      2.00000
     75     -17.1129      2.00000
     76     -17.1124      2.00000
     77     -17.0977      2.00000
     78     -17.0779      2.00000
     79     -17.0733      2.00000
     80     -17.0605      2.00000
     81     -17.0527      2.00000
     82     -17.0399      2.00000
     83     -17.0367      2.00000
     84     -17.0181      2.00000
     85     -17.0105      2.00000
     86     -16.9927      2.00000
     87     -16.9853      2.00000
     88     -16.9770      2.00000
     89     -16.9687      2.00000
     90     -16.9621      2.00000
     91     -16.9584      2.00000
     92     -16.9453      2.00000
     93     -16.9402      2.00000
     94     -16.9234      2.00000
     95     -16.9096      2.00000
     96     -16.9005      2.00000
     97     -16.8882      2.00000
     98     -16.8840      2.00000
     99     -16.8721      2.00000
    100     -16.8625      2.00000
    101     -16.8508      2.00000
    102     -16.8439      2.00000
    103     -16.8322      2.00000
    104     -16.8265      2.00000
    105     -16.8205      2.00000
    106     -16.8146      2.00000
    107     -16.7874      2.00000
    108     -16.7745      2.00000
    109     -16.7653      2.00000
    110     -16.7569      2.00000
    111     -16.7456      2.00000
    112     -16.7436      2.00000
    113     -16.7299      2.00000
    114     -16.7220      2.00000
    115     -16.7169      2.00000
    116     -16.7141      2.00000
    117     -16.7087      2.00000
    118     -16.6892      2.00000
    119     -16.6705      2.00000
    120     -16.6419      2.00000
    121     -16.6400      2.00000
    122     -16.6311      2.00000
    123     -16.6173      2.00000
    124     -16.6081      2.00000
    125     -16.5992      2.00000
    126     -16.5878      2.00000
    127     -16.5862      2.00000
    128     -16.5753      2.00000
    129     -16.5533      2.00000
    130     -16.5492      2.00000
    131     -16.5402      2.00000
    132     -16.5173      2.00000
    133     -16.4875      2.00000
    134     -16.4690      2.00000
    135     -16.4486      2.00000
    136     -16.4126      2.00000
    137     -16.3993      2.00000
    138     -16.3809      2.00000
    139     -16.3573      2.00000
    140     -15.7552      2.00000
    141     -15.6756      2.00000
    142     -15.6387      2.00000
    143     -15.5993      2.00000
    144     -15.5561      2.00000
    145     -15.5081      2.00000
    146     -15.4932      2.00000
    147     -15.4833      2.00000
    148     -15.4578      2.00000
    149     -15.4374      2.00000
    150     -15.4046      2.00000
    151     -15.3801      2.00000
    152     -15.3610      2.00000
    153     -15.3484      2.00000
    154     -15.3434      2.00000
    155     -15.3372      2.00000
    156     -15.3155      2.00000
    157     -15.2888      2.00000
    158     -15.2708      2.00000
    159     -15.2599      2.00000
    160     -15.2434      2.00000
    161     -15.2271      2.00000
    162     -15.2135      2.00000
    163     -15.1934      2.00000
    164     -15.1910      2.00000
    165     -15.1862      2.00000
    166     -15.1591      2.00000
    167     -15.1487      2.00000
    168     -15.1450      2.00000
    169     -15.1343      2.00000
    170     -15.1235      2.00000
    171     -15.0968      2.00000
    172     -15.0855      2.00000
    173     -15.0732      2.00000
    174     -15.0615      2.00000
    175     -15.0558      2.00000
    176     -15.0539      2.00000
    177     -15.0211      2.00000
    178     -15.0166      2.00000
    179     -15.0112      2.00000
    180     -14.9771      2.00000
    181     -14.9721      2.00000
    182     -14.9524      2.00000
    183     -14.9380      2.00000
    184     -14.9275      2.00000
    185     -14.9003      2.00000
    186     -14.8968      2.00000
    187     -14.8846      2.00000
    188     -14.8643      2.00000
    189     -14.8425      2.00000
    190     -14.8395      2.00000
    191     -14.8055      2.00000
    192     -14.7804      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6420      2.00000
    196     -14.6318      2.00000
    197     -14.5257      2.00000
    198     -14.4745      2.00000
    199      -6.1787      2.00000
    200      -5.3938      2.00000
    201      -5.2691      2.00000
    202      -5.1752      2.00000
    203      -5.1445      2.00000
    204      -5.0433      2.00000
    205      -5.0164      2.00000
    206      -5.0056      2.00000
    207      -4.9495      2.00000
    208      -4.9212      2.00000
    209      -4.9070      2.00000
    210      -4.8219      2.00000
    211      -4.7952      2.00000
    212      -4.7914      2.00000
    213      -4.7080      2.00000
    214      -4.6908      2.00000
    215      -4.6644      2.00000
    216      -4.6152      2.00000
    217      -4.5483      2.00000
    218      -3.5226      2.00000
    219      -3.3811      2.00000
    220      -3.3029      2.00000
    221      -3.2562      2.00000
    222      -3.1819      2.00000
    223      -3.1509      2.00000
    224      -3.1117      2.00000
    225      -3.0911      2.00000
    226      -3.0671      2.00000
    227      -3.0359      2.00000
    228      -3.0128      2.00000
    229      -2.9978      2.00000
    230      -2.9836      2.00000
    231      -2.9781      2.00000
    232      -2.9503      2.00000
    233      -2.9264      2.00000
    234      -2.8768      2.00000
    235      -2.8609      2.00000
    236      -2.8172      2.00000
    237      -2.8076      2.00000
    238      -2.7734      2.00000
    239      -2.7598      2.00000
    240      -2.7545      2.00000
    241      -2.7412      2.00000
    242      -2.7289      2.00000
    243      -2.7229      2.00000
    244      -2.6940      2.00000
    245      -2.6850      2.00000
    246      -2.6790      2.00000
    247      -2.6512      2.00000
    248      -2.6402      2.00000
    249      -2.6230      2.00000
    250      -2.5932      2.00000
    251      -2.5888      2.00000
    252      -2.5812      2.00000
    253      -2.5509      2.00000
    254      -2.5315      2.00000
    255      -2.5264      2.00000
    256      -2.5130      2.00000
    257      -2.4881      2.00000
    258      -2.4495      2.00000
    259      -2.4292      2.00000
    260      -2.4229      2.00000
    261      -2.4051      2.00000
    262      -2.3855      2.00000
    263      -2.3654      2.00000
    264      -2.3357      2.00000
    265      -2.3237      2.00000
    266      -2.2853      2.00000
    267      -2.2737      2.00000
    268      -2.2454      2.00000
    269      -2.2210      2.00000
    270      -2.2167      2.00000
    271      -2.1787      2.00000
    272      -2.1463      2.00000
    273      -2.1267      2.00000
    274      -2.0969      2.00000
    275      -2.0624      2.00000
    276      -1.9478      2.00000
    277      -1.6329      2.00000
    278      -1.3534      2.00000
    279      -1.2037      2.00000
    280      -1.0923      2.00000
    281      -1.0442      2.00000
    282      -1.0130      2.00000
    283      -0.9826      2.00000
    284      -0.9359      2.00000
    285      -0.9135      2.00000
    286      -0.8552      2.00000
    287      -0.8270      2.00000
    288      -0.8195      2.00000
    289      -0.7928      2.00000
    290      -0.7738      2.00000
    291      -0.7540      2.00000
    292      -0.7387      2.00000
    293      -0.7252      2.00000
    294      -0.7024      2.00000
    295      -0.6836      2.00000
    296      -0.6694      2.00000
    297      -0.6460      2.00000
    298      -0.6410      2.00000
    299      -0.6206      2.00000
    300      -0.6029      2.00000
    301      -0.5989      2.00000
    302      -0.5816      2.00000
    303      -0.5536      2.00000
    304      -0.5354      2.00000
    305      -0.5067      2.00000
    306      -0.4943      2.00000
    307      -0.4706      2.00000
    308      -0.4580      2.00000
    309      -0.4448      2.00000
    310      -0.4395      2.00000
    311      -0.4042      2.00000
    312      -0.3903      2.00000
    313      -0.3644      2.00000
    314      -0.3509      2.00000
    315      -0.3468      2.00000
    316      -0.3294      2.00000
    317      -0.3186      2.00000
    318      -0.3132      2.00000
    319      -0.2997      2.00000
    320      -0.2849      2.00000
    321      -0.2634      2.00000
    322      -0.2472      2.00000
    323      -0.2343      2.00000
    324      -0.2221      2.00000
    325      -0.2182      2.00000
    326      -0.1943      2.00000
    327      -0.1781      2.00000
    328      -0.1610      2.00000
    329      -0.1390      2.00000
    330      -0.1339      2.00000
    331      -0.1204      2.00000
    332      -0.1022      2.00000
    333      -0.0877      2.00000
    334      -0.0681      2.00000
    335      -0.0397      2.00000
    336      -0.0211      2.00000
    337      -0.0120      2.00000
    338       0.0028      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0618      2.00000
    342       0.0917      2.00000
    343       0.0990      2.00000
    344       0.1228      2.00000
    345       0.1468      2.00000
    346       0.1812      2.00000
    347       0.1908      2.00000
    348       0.2009      2.00000
    349       0.2164      2.00000
    350       0.2384      2.00000
    351       0.2459      2.00000
    352       0.2742      2.00000
    353       0.2978      2.00000
    354       0.3240      2.00000
    355       0.3303      2.00000
    356       0.3708      2.00000
    357       0.3900      2.00000
    358       0.4184      2.00000
    359       0.4356      2.00000
    360       0.4653      2.00000
    361       0.4833      2.00000
    362       0.5102      2.00000
    363       0.5314      2.00000
    364       0.5653      2.00000
    365       0.6224      2.00000
    366       0.6698      2.00000
    367       0.6920      2.00000
    368       0.7038      2.00000
    369       0.7169      2.00000
    370       0.7935      2.00000
    371       0.8495      2.00000
    372       0.8878      2.00000
    373       0.9199      2.00000
    374       0.9352      2.00000
    375       0.9704      2.00000
    376       1.0031      2.00000
    377       1.0523      2.00000
    378       1.0738      2.00000
    379       1.0884      2.00000
    380       1.0951      2.00000
    381       1.0966      2.00000
    382       1.1132      2.00000
    383       1.1206      2.00000
    384       1.1459      2.00000
    385       1.1890      2.00000
    386       1.1943      2.00000
    387       1.2176      2.00000
    388       1.2284      2.00000
    389       1.2387      2.00000
    390       1.2675      2.00000
    391       1.2739      2.00000
    392       1.2873      2.00000
    393       1.3062      2.00000
    394       1.3223      2.00000
    395       1.3261      2.00000
    396       1.3286      2.00000
    397       1.3451      2.00000
    398       1.3614      2.00000
    399       1.3861      2.00000
    400       1.3962      2.00000
    401       1.4061      2.00000
    402       1.4098      2.00000
    403       1.4352      2.00000
    404       1.4422      2.00000
    405       1.4672      2.00000
    406       1.4742      2.00000
    407       1.4822      2.00000
    408       1.4857      2.00000
    409       1.5071      2.00000
    410       1.5149      2.00000
    411       1.5558      2.00000
    412       1.5639      2.00000
    413       1.5744      2.00000
    414       1.5857      2.00000
    415       1.5954      2.00000
    416       1.6182      2.00000
    417       1.6281      2.00000
    418       1.6458      2.00000
    419       1.6786      2.00000
    420       1.7073      2.00000
    421       1.7167      2.00000
    422       1.7299      2.00000
    423       1.7477      2.00000
    424       1.7623      2.00000
    425       1.7720      2.00000
    426       1.7973      2.00000
    427       1.8237      2.00000
    428       1.8882      2.00000
    429       1.9194      2.00000
    430       1.9348      2.00000
    431       1.9965      2.00000
    432       2.0258      2.00000
    433       7.5817      0.00000
    434       7.9548      0.00000
    435       8.0350      0.00000
    436       8.1151      0.00000
    437       8.1501      0.00000
    438       8.1749      0.00000
    439       8.3367      0.00000
    440       8.3601      0.00000
    441       8.4090      0.00000
    442       8.4265      0.00000
    443       8.4917      0.00000
    444       8.5115      0.00000
    445       8.5322      0.00000
    446       8.5780      0.00000
    447       8.6363      0.00000
    448       8.6474      0.00000
    449       8.6660      0.00000
    450       8.6710      0.00000
    451       8.7371      0.00000
    452       8.7513      0.00000
    453       8.7641      0.00000
    454       8.7999      0.00000
    455       8.8235      0.00000
    456       8.8277      0.00000
    457       8.8494      0.00000
    458       8.8727      0.00000
    459       8.9176      0.00000
    460       8.9258      0.00000
    461       8.9523      0.00000
    462       8.9758      0.00000
    463       8.9859      0.00000
    464       9.0048      0.00000
    465       9.0243      0.00000
    466       9.0449      0.00000
    467       9.0621      0.00000
    468       9.0944      0.00000
    469       9.0974      0.00000
    470       9.1225      0.00000
    471       9.1420      0.00000
    472       9.1609      0.00000
    473       9.1727      0.00000
    474       9.1864      0.00000
    475       9.1956      0.00000
    476       9.2182      0.00000
    477       9.2304      0.00000
    478       9.2435      0.00000
    479       9.2656      0.00000
    480       9.2802      0.00000
    481       9.2884      0.00000
    482       9.2963      0.00000
    483       9.3056      0.00000
    484       9.3197      0.00000
    485       9.3311      0.00000
    486       9.3555      0.00000
    487       9.3701      0.00000
    488       9.3763      0.00000
    489       9.4017      0.00000
    490       9.4240      0.00000
    491       9.4274      0.00000
    492       9.4338      0.00000
    493       9.4494      0.00000
    494       9.4667      0.00000
    495       9.4846      0.00000
    496       9.5012      0.00000
    497       9.5226      0.00000
    498       9.5348      0.00000
    499       9.5492      0.00000
    500       9.5633      0.00000
    501       9.5662      0.00000
    502       9.5728      0.00000
    503       9.5871      0.00000
    504       9.6097      0.00000
    505       9.6140      0.00000
    506       9.6341      0.00000
    507       9.6563      0.00000
    508       9.6644      0.00000
    509       9.6738      0.00000
    510       9.6813      0.00000
    511       9.7003      0.00000
    512       9.7195      0.00000
    513       9.7310      0.00000
    514       9.7427      0.00000
    515       9.7461      0.00000
    516       9.7639      0.00000
    517       9.7748      0.00000
    518       9.8030      0.00000
    519       9.8161      0.00000
    520       9.8362      0.00000
    521       9.8487      0.00000
    522       9.8511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.084   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.084   0.026  -8.592  -0.053  -0.035  10.339   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.275
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.036
  0.083  -0.105  -0.035  10.339   0.070   0.047 -12.291  -0.095
  0.054  -0.069  -0.026   0.070  10.275   0.036  -0.095 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16965.04854-16736.34405-15833.45782    30.36083    25.32552     7.05666
  Hartree  5547.21648  5651.18957  6121.71878    10.90203    19.66799     6.89240
  E(xc)   -4053.92487 -4053.09964 -4048.89407     0.22338     0.13998     0.03534
  Local   -1858.99560 -2162.17845 -3502.67130   -30.01234   -47.09825   -14.68362
  n-local -2182.67477 -2181.12480 -2199.55792     1.05819     0.20858     0.30557
  augment  1164.26799  1162.41898  1166.42148    -0.90115     0.19017     0.02087
  Kinetic 15136.68952 15103.49831 15082.69299   -16.15337     1.56905     0.04306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.56631   -51.73660   -49.84438    -4.52242     0.00302    -0.32972
  in kB     -47.49169   -50.59183   -48.74147    -4.42235     0.00295    -0.32242
  external pressure =      -48.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.422E+01 0.101E+03   -.112E+03 0.524E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.758E-04 0.461E-04 -.114E-03
   0.102E+03 0.285E+01 0.106E+03   -.122E+03 0.436E+01 -.133E+03   0.196E+02 -.720E+01 0.267E+02   -.355E-04 -.919E-04 0.189E-03
   0.105E+03 0.713E+01 0.900E+02   -.122E+03 0.253E+01 -.116E+03   0.170E+02 -.966E+01 0.264E+02   -.114E-04 -.148E-03 0.180E-03
   -.912E+02 0.145E+01 -.960E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.106E-03 -.957E-04 0.108E-03
   -.109E+03 -.727E+01 -.111E+03   0.126E+03 -.133E+01 0.139E+03   -.177E+02 0.860E+01 -.282E+02   -.161E-03 -.104E-03 -.986E-04
   -.875E+02 -.141E+01 -.101E+03   0.104E+03 -.915E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.848E-05 -.581E-04 -.336E-04
   -.510E+02 0.790E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.690E+00 0.200E+02 0.267E+02   0.149E-03 0.943E-04 -.176E-04
   -.650E+02 0.862E+02 0.102E+03   0.684E+02 -.107E+03 -.129E+03   -.345E+01 0.210E+02 0.267E+02   0.461E-03 0.749E-04 0.192E-03
   -.674E+02 0.898E+02 0.816E+02   0.675E+02 -.111E+03 -.106E+03   -.639E-01 0.208E+02 0.248E+02   0.434E-04 0.680E-04 0.242E-03
   0.461E+02 -.773E+02 -.889E+02   -.445E+02 0.969E+02 0.115E+03   -.157E+01 -.196E+02 -.260E+02   0.234E-03 0.802E-04 0.123E-03
   0.710E+02 -.910E+02 -.110E+03   -.740E+02 0.112E+03 0.137E+03   0.304E+01 -.208E+02 -.272E+02   -.364E-04 -.144E-03 -.181E-04
   0.452E+02 -.762E+02 -.100E+03   -.444E+02 0.960E+02 0.127E+03   -.818E+00 -.198E+02 -.273E+02   0.825E-04 0.112E-03 -.169E-03
   -.424E+02 -.834E+02 0.100E+03   0.592E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.640E-04 0.194E-03 -.102E-03
   -.443E+02 -.902E+02 0.102E+03   0.618E+02 0.102E+03 -.129E+03   -.175E+02 -.116E+02 0.268E+02   -.771E-04 -.132E-03 -.446E-04
   -.508E+02 -.923E+02 0.972E+02   0.683E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   -.139E-03 0.115E-05 0.170E-03
   0.429E+02 0.754E+02 -.102E+03   -.603E+02 -.836E+02 0.129E+03   0.173E+02 0.824E+01 -.268E+02   0.520E-04 0.342E-03 0.611E-04
   0.568E+02 0.867E+02 -.118E+03   -.727E+02 -.998E+02 0.143E+03   0.159E+02 0.130E+02 -.248E+02   0.820E-04 0.172E-03 -.202E-03
   0.419E+02 0.774E+02 -.102E+03   -.592E+02 -.871E+02 0.129E+03   0.173E+02 0.964E+01 -.274E+02   0.729E-05 0.850E-04 -.816E-04
   -.926E+02 -.366E+01 0.101E+03   0.110E+03 -.567E+01 -.129E+03   -.176E+02 0.933E+01 0.273E+02   0.481E-05 -.403E-05 0.922E-04
   -.883E+02 0.651E+01 0.968E+02   0.106E+03 -.166E+02 -.125E+03   -.173E+02 0.101E+02 0.282E+02   -.421E-03 -.483E-03 -.749E-04
   -.917E+02 -.166E+01 0.101E+03   0.109E+03 -.794E+01 -.128E+03   -.175E+02 0.960E+01 0.263E+02   0.211E-05 -.205E-04 -.162E-03
   0.874E+02 -.120E+01 -.101E+03   -.104E+03 0.119E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   -.235E-05 -.363E-04 0.730E-04
   0.853E+02 -.390E+01 -.929E+02   -.100E+03 0.154E+02 0.120E+03   0.150E+02 -.115E+02 -.273E+02   0.144E-04 -.153E-03 -.799E-04
   0.876E+02 0.276E+00 -.991E+02   -.105E+03 0.104E+02 0.127E+03   0.173E+02 -.106E+02 -.279E+02   0.756E-04 -.238E-04 -.240E-04
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.496E+00 -.200E+02 0.273E+02   0.389E-03 0.964E-04 0.103E-03
   0.514E+02 -.730E+02 0.926E+02   -.513E+02 0.922E+02 -.121E+03   -.174E+00 -.192E+02 0.284E+02   0.319E-03 -.186E-03 -.171E-03
   0.470E+02 -.766E+02 0.105E+03   -.471E+02 0.961E+02 -.131E+03   0.158E+00 -.195E+02 0.267E+02   0.108E-03 -.907E-05 -.208E-03
   -.438E+02 0.749E+02 -.101E+03   0.425E+02 -.942E+02 0.128E+03   0.129E+01 0.193E+02 -.271E+02   0.193E-03 0.175E-03 0.417E-04
   -.507E+02 0.762E+02 -.843E+02   0.486E+02 -.950E+02 0.111E+03   0.213E+01 0.189E+02 -.262E+02   0.181E-03 -.211E-04 0.114E-03
   -.452E+02 0.699E+02 -.992E+02   0.444E+02 -.892E+02 0.128E+03   0.741E+00 0.193E+02 -.285E+02   -.167E-03 0.108E-03 0.336E-04
   0.399E+02 0.826E+02 0.103E+03   -.567E+02 -.936E+02 -.130E+03   0.168E+02 0.110E+02 0.273E+02   -.673E-04 0.139E-03 0.275E-03
   0.511E+02 0.569E+02 0.909E+02   -.685E+02 -.613E+02 -.120E+03   0.174E+02 0.440E+01 0.289E+02   0.183E-03 0.405E-03 0.166E-03
   0.426E+02 0.786E+02 0.106E+03   -.594E+02 -.882E+02 -.133E+03   0.168E+02 0.959E+01 0.267E+02   -.585E-04 0.168E-03 -.197E-03
   -.430E+02 -.753E+02 -.101E+03   0.605E+02 0.839E+02 0.128E+03   -.175E+02 -.862E+01 -.271E+02   -.112E-04 0.280E-03 -.544E-05
   -.468E+02 -.607E+02 -.107E+03   0.634E+02 0.682E+02 0.133E+03   -.166E+02 -.749E+01 -.263E+02   -.924E-04 0.350E-03 -.658E-05
   -.405E+02 -.730E+02 -.983E+02   0.581E+02 0.807E+02 0.127E+03   -.176E+02 -.774E+01 -.284E+02   -.144E-03 -.302E-04 -.235E-03
   -.655E+02 -.238E+02 0.756E+00   0.913E+02 0.429E+02 -.667E+00   -.258E+02 -.191E+02 -.892E-01   0.120E-03 0.161E-03 0.695E-05
   -.671E+02 -.233E+02 0.242E+01   0.927E+02 0.436E+02 -.199E+01   -.256E+02 -.203E+02 -.436E+00   -.700E-05 -.466E-06 0.713E-04
   -.743E+02 -.193E+02 0.984E+01   0.100E+03 0.374E+02 -.104E+02   -.262E+02 -.181E+02 0.522E+00   -.848E-04 -.353E-04 -.544E-04
   0.666E+02 0.234E+02 0.260E+01   -.926E+02 -.420E+02 -.267E+01   0.260E+02 0.187E+02 0.735E-01   0.175E-03 0.107E-03 0.545E-04
   0.783E+02 0.171E+02 -.266E+01   -.102E+03 -.384E+02 0.228E+01   0.240E+02 0.213E+02 0.382E+00   -.103E-03 -.875E-04 0.128E-03
   0.615E+02 0.239E+02 -.350E+00   -.872E+02 -.431E+02 0.726E+00   0.257E+02 0.192E+02 -.375E+00   0.101E-03 0.143E-03 -.210E-03
   0.521E+02 -.409E+02 -.116E+01   -.816E+02 0.536E+02 0.131E+01   0.295E+02 -.127E+02 -.148E+00   0.652E-05 0.128E-03 0.202E-04
   0.534E+02 -.388E+02 0.225E+01   -.833E+02 0.514E+02 -.254E+01   0.299E+02 -.126E+02 0.290E+00   0.611E-04 -.125E-03 -.452E-04
   0.515E+02 -.414E+02 -.156E+00   -.805E+02 0.551E+02 0.106E+01   0.290E+02 -.137E+02 -.905E+00   0.456E-04 0.700E-04 0.178E-04
   -.512E+02 0.450E+02 0.143E+01   0.803E+02 -.579E+02 -.197E+01   -.291E+02 0.129E+02 0.542E+00   -.110E-03 0.109E-03 0.181E-03
   -.558E+02 0.224E+02 -.810E+01   0.861E+02 -.340E+02 0.804E+01   -.303E+02 0.116E+02 0.625E-01   -.184E-03 -.101E-04 0.214E-04
   -.517E+02 0.437E+02 0.165E+01   0.812E+02 -.563E+02 -.156E+01   -.295E+02 0.126E+02 -.923E-01   -.328E-04 0.123E-03 -.211E-03
   0.108E+02 0.665E+02 0.231E+00   -.701E+01 -.984E+02 -.136E+00   -.378E+01 0.319E+02 -.950E-01   0.133E-03 0.100E-03 -.153E-04
   -.597E+01 0.659E+02 -.512E+01   0.114E+02 -.982E+02 0.606E+01   -.544E+01 0.323E+02 -.939E+00   0.133E-03 -.190E-03 -.366E-04
   0.178E+02 0.700E+02 -.431E+01   -.146E+02 -.102E+03 0.535E+01   -.316E+01 0.317E+02 -.104E+01   -.960E-04 -.102E-03 0.305E-04
   -.925E+01 -.682E+02 -.191E+01   0.561E+01 0.100E+03 0.202E+01   0.364E+01 -.319E+02 -.111E+00   0.185E-03 0.107E-03 0.219E-03
   0.125E+02 -.575E+02 -.324E+01   -.192E+02 0.889E+02 0.281E+01   0.675E+01 -.313E+02 0.424E+00   0.762E-04 -.268E-03 0.574E-04
   -.946E+01 -.669E+02 0.346E+01   0.559E+01 0.988E+02 -.350E+01   0.387E+01 -.319E+02 0.338E-01   -.543E-05 0.353E-04 -.135E-03
   -.858E+02 0.131E+02 0.224E+01   0.114E+03 0.175E+01 -.291E+01   -.285E+02 -.148E+02 0.670E+00   0.123E-03 -.138E-04 -.581E-04
   -.786E+02 0.675E+01 0.194E+02   0.106E+03 0.896E+01 -.227E+02   -.275E+02 -.157E+02 0.324E+01   -.376E-04 -.168E-03 0.922E-04
   -.874E+02 0.124E+02 -.358E+01   0.116E+03 0.236E+01 0.363E+01   -.289E+02 -.148E+02 -.461E-01   -.525E-04 -.197E-03 -.145E-03
   0.840E+02 -.137E+02 0.262E+01   -.112E+03 -.119E+01 -.332E+01   0.285E+02 0.149E+02 0.697E+00   0.175E-03 -.479E-04 0.147E-03
   0.703E+02 0.678E+01 -.443E+00   -.971E+02 -.233E+02 0.386E+00   0.268E+02 0.165E+02 0.596E-01   0.201E-05 -.161E-03 0.374E-03
   0.854E+02 -.127E+02 0.710E+01   -.114E+03 -.211E+01 -.791E+01   0.283E+02 0.149E+02 0.818E+00   0.202E-04 -.495E-04 -.137E-03
   0.321E+02 -.810E+02 0.460E+01   -.591E+02 0.982E+02 -.554E+01   0.270E+02 -.172E+02 0.941E+00   0.196E-03 0.121E-03 -.131E-03
   0.416E+02 -.734E+02 0.890E+01   -.692E+02 0.899E+02 -.114E+02   0.277E+02 -.165E+02 0.247E+01   0.203E-03 0.110E-03 0.228E-04
   0.324E+02 -.847E+02 0.563E+01   -.596E+02 0.103E+03 -.657E+01   0.273E+02 -.178E+02 0.942E+00   0.148E-03 0.504E-04 -.195E-03
   -.350E+02 0.834E+02 0.194E+01   0.622E+02 -.101E+03 -.243E+01   -.272E+02 0.176E+02 0.488E+00   0.257E-03 0.137E-03 0.236E-03
   -.568E+02 0.579E+02 -.198E+02   0.850E+02 -.718E+02 0.218E+02   -.282E+02 0.139E+02 -.196E+01   0.836E-04 0.130E-04 0.388E-03
   -.316E+02 0.807E+02 0.248E+01   0.586E+02 -.979E+02 -.258E+01   -.270E+02 0.173E+02 0.984E-01   0.181E-04 0.151E-03 -.103E-03
   0.557E+02 0.674E+02 0.240E+01   -.572E+02 -.995E+02 -.322E+01   0.142E+01 0.321E+02 0.823E+00   -.744E-04 0.209E-03 -.522E-04
   0.574E+02 0.685E+02 0.957E+01   -.594E+02 -.100E+03 -.108E+02   0.194E+01 0.320E+02 0.120E+01   -.365E-03 -.589E-04 0.229E-03
   0.628E+02 0.686E+02 0.102E+02   -.651E+02 -.101E+03 -.117E+02   0.223E+01 0.321E+02 0.158E+01   -.174E-03 0.219E-03 -.157E-03
   -.547E+02 -.672E+02 0.492E+01   0.561E+02 0.992E+02 -.614E+01   -.147E+01 -.320E+02 0.121E+01   -.232E-03 0.301E-04 0.146E-03
   -.450E+02 -.622E+02 -.323E+02   0.457E+02 0.937E+02 0.389E+02   -.761E+00 -.315E+02 -.658E+01   -.258E-03 -.479E-03 0.469E-03
   -.532E+02 -.672E+02 0.103E+01   0.546E+02 0.992E+02 -.908E+00   -.135E+01 -.320E+02 -.125E+00   -.598E-04 0.146E-03 -.134E-03
   -.170E+00 0.187E+00 0.303E+02   0.132E+00 -.687E-01 -.632E+02   0.387E-01 -.118E+00 0.329E+02   0.738E-04 0.116E-03 0.895E-04
   -.214E+02 -.455E+02 0.326E+02   0.329E+02 0.717E+02 -.477E+02   -.114E+02 -.263E+02 0.151E+02   -.403E-03 -.338E-03 0.858E-03
   -.120E+00 0.165E+01 0.490E+02   -.385E+00 -.217E+01 -.815E+02   0.505E+00 0.517E+00 0.324E+02   -.593E-04 -.300E-04 0.598E-03
   0.276E-01 -.237E+01 0.225E+02   0.348E+00 0.346E+01 -.554E+02   -.375E+00 -.109E+01 0.330E+02   0.115E-03 0.165E-03 -.469E-04
   0.296E+02 0.664E+02 -.517E+02   -.415E+02 -.950E+02 0.662E+02   0.118E+02 0.286E+02 -.144E+02   -.465E-03 -.855E-03 -.138E-02
   0.287E-02 0.271E+00 0.301E+02   -.272E+00 -.553E+00 -.628E+02   0.269E+00 0.282E+00 0.328E+02   -.512E-05 0.143E-04 -.230E-03
   0.106E+03 0.452E+02 0.274E+01   -.104E+03 -.460E+02 -.275E+01   -.194E+01 0.818E+00 0.164E-01   -.108E-03 0.183E-03 -.132E-04
   0.114E+03 0.629E+02 0.134E+02   -.112E+03 -.622E+02 -.136E+02   -.273E+01 -.742E+00 0.243E+00   -.220E-03 0.294E-03 0.185E-03
   0.115E+03 0.342E+02 0.428E+02   -.113E+03 -.355E+02 -.412E+02   -.191E+01 0.133E+01 -.159E+01   -.146E-03 0.173E-03 -.138E-03
   -.106E+03 -.447E+02 -.313E+01   0.104E+03 0.455E+02 0.276E+01   0.189E+01 -.837E+00 0.372E+00   -.224E-03 0.298E-03 0.141E-03
   -.123E+03 -.583E+02 -.816E+01   0.120E+03 0.576E+02 0.920E+01   0.304E+01 0.735E+00 -.104E+01   -.171E-03 -.113E-04 0.164E-04
   -.107E+03 -.484E+02 0.111E+02   0.105E+03 0.491E+02 -.107E+02   0.200E+01 -.730E+00 -.446E+00   -.924E-04 0.447E-04 -.334E-03
   -.966E+02 0.703E+02 0.314E+01   0.963E+02 -.682E+02 -.316E+01   0.330E+00 -.211E+01 0.162E-01   0.341E-04 -.328E-04 -.616E-04
   -.100E+03 0.604E+02 0.531E+01   0.994E+02 -.584E+02 -.605E+01   0.100E+01 -.196E+01 0.740E+00   -.263E-03 -.224E-03 0.315E-03
   -.102E+03 0.710E+02 0.265E+02   0.102E+03 -.690E+02 -.256E+02   0.818E-02 -.201E+01 -.955E+00   -.211E-03 -.214E-03 -.389E-04
   0.931E+02 -.757E+02 -.324E+01   -.928E+02 0.736E+02 0.282E+01   -.260E+00 0.214E+01 0.423E+00   0.621E-04 -.491E-04 0.216E-03
   0.110E+03 -.478E+02 -.172E+02   -.108E+03 0.458E+02 0.173E+02   -.224E+01 0.206E+01 -.142E+00   -.204E-05 -.278E-03 0.104E-03
   0.929E+02 -.688E+02 0.116E+02   -.925E+02 0.667E+02 -.112E+02   -.350E+00 0.207E+01 -.420E+00   0.851E-04 -.427E-04 -.342E-03
   -.102E+02 -.118E+03 0.389E+01   0.863E+01 0.117E+03 -.390E+01   0.160E+01 0.132E+01 0.491E-02   0.231E-03 0.221E-03 -.945E-04
   0.203E+02 -.115E+03 -.190E+01   -.207E+02 0.113E+03 0.110E+01   0.325E+00 0.215E+01 0.800E+00   0.592E-03 -.232E-03 0.245E-03
   -.143E+02 -.123E+03 0.287E+02   0.124E+02 0.122E+03 -.279E+02   0.184E+01 0.119E+01 -.743E+00   0.160E-03 -.117E-03 -.369E-04
   0.107E+02 0.118E+03 -.678E+01   -.901E+01 -.116E+03 0.630E+01   -.167E+01 -.137E+01 0.482E+00   0.390E-03 0.279E-03 0.305E-03
   -.544E+02 0.105E+03 -.104E+02   0.535E+02 -.102E+03 0.109E+02   0.933E+00 -.260E+01 -.502E+00   0.749E-04 0.125E-03 0.164E-03
   0.117E+02 0.115E+03 0.120E+02   -.101E+02 -.114E+03 -.115E+02   -.160E+01 -.138E+01 -.487E+00   0.275E-04 0.116E-03 -.315E-03
   -.744E+01 0.333E+01 -.553E+02   0.755E+01 -.335E+01 0.550E+02   -.112E+00 0.221E-01 0.295E+00   0.206E-03 -.244E-03 0.345E-03
   0.130E+01 0.205E+02 -.463E+02   -.104E+01 -.205E+02 0.467E+02   -.258E+00 -.865E-03 -.405E+00   -.199E-03 -.155E-04 0.310E-03
   0.140E+00 0.340E+01 -.490E+02   -.905E-01 -.333E+01 0.492E+02   -.486E-01 -.702E-01 -.286E+00   0.109E-03 0.138E-03 -.154E-03
   0.110E+02 0.738E+01 0.443E+02   -.109E+02 -.714E+01 -.449E+02   -.142E+00 -.240E+00 0.591E+00   -.182E-03 0.114E-03 0.382E-03
   0.914E+01 -.139E+02 0.518E+02   -.942E+01 0.138E+02 -.511E+02   0.275E+00 0.722E-01 -.714E+00   -.460E-04 0.331E-04 0.125E-03
   0.108E+01 -.581E+00 0.547E+02   -.104E+01 0.557E+00 -.547E+02   -.453E-01 0.241E-01 0.245E-01   0.286E-04 0.537E-04 -.313E-03
   0.370E+01 -.115E+00 -.621E+02   -.361E+01 0.876E-01 0.618E+02   -.936E-01 0.282E-01 0.323E+00   0.177E-03 -.263E-05 -.100E-03
   0.694E+01 -.190E+02 -.558E+02   -.741E+01 0.188E+02 0.556E+02   0.466E+00 0.199E+00 0.254E+00   -.114E-03 -.161E-03 0.245E-03
   0.223E+01 0.424E+01 -.302E+02   -.212E+01 -.411E+01 0.313E+02   -.111E+00 -.132E+00 -.109E+01   0.754E-04 0.405E-04 -.335E-03
   -.610E+01 0.204E+01 0.438E+02   0.604E+01 -.203E+01 -.444E+02   0.667E-01 -.254E-02 0.564E+00   0.126E-04 0.155E-03 0.177E-03
   -.136E+02 -.829E+01 0.246E+02   0.134E+02 0.772E+01 -.258E+02   0.230E+00 0.567E+00 0.115E+01   -.554E-05 -.823E-04 0.468E-04
   0.328E+01 0.343E+01 0.734E+02   -.316E+01 -.336E+01 -.727E+02   -.123E+00 -.698E-01 -.685E+00   -.290E-04 0.422E-04 -.428E-03
   0.103E+02 0.411E+02 0.105E+01   -.113E+02 -.404E+02 -.949E+00   0.995E+00 -.739E+00 -.104E+00   0.112E-03 -.714E-04 -.561E-04
   0.697E+01 0.348E+02 0.668E+01   -.817E+01 -.344E+02 -.654E+01   0.120E+01 -.395E+00 -.139E+00   -.439E-04 -.175E-03 0.147E-04
   0.110E+02 0.425E+02 -.175E+01   -.121E+02 -.415E+02 0.224E+01   0.104E+01 -.963E+00 -.487E+00   0.569E-04 -.264E-03 -.484E-04
   -.835E+01 -.418E+02 0.184E+01   0.940E+01 0.410E+02 -.192E+01   -.105E+01 0.838E+00 0.817E-01   0.129E-03 -.271E-03 0.123E-03
   -.141E+02 -.323E+02 -.266E+01   0.159E+02 0.312E+02 0.261E+01   -.172E+01 0.106E+01 0.505E-01   -.150E-03 -.271E-03 0.221E-03
   -.861E+01 -.416E+02 0.344E+01   0.968E+01 0.409E+02 -.314E+01   -.107E+01 0.762E+00 -.299E+00   0.293E-05 -.518E-04 -.129E-03
   -.412E+02 -.131E+02 0.180E+01   0.410E+02 0.118E+02 -.170E+01   0.153E+00 0.130E+01 -.100E+00   0.224E-03 0.168E-03 -.335E-04
   -.436E+02 -.610E+01 0.615E+01   0.436E+02 0.519E+01 -.632E+01   -.714E-02 0.905E+00 0.173E+00   0.496E-03 0.173E-03 0.549E-04
   -.460E+02 -.177E+02 0.524E+00   0.454E+02 0.162E+02 0.124E+00   0.564E+00 0.148E+01 -.644E+00   0.630E-04 0.210E-03 -.185E-03
   0.426E+02 0.142E+02 0.393E+01   -.422E+02 -.130E+02 -.410E+01   -.351E+00 -.126E+01 0.174E+00   0.490E-03 0.241E-03 0.558E-04
   0.466E+02 0.693E+00 -.733E+01   -.466E+02 0.130E+01 0.710E+01   -.273E-02 -.199E+01 0.233E+00   0.144E-03 -.489E-04 0.294E-03
   0.402E+02 0.121E+02 0.304E+01   -.401E+02 -.108E+02 -.276E+01   -.128E+00 -.128E+01 -.278E+00   0.819E-04 0.125E-03 -.159E-03
   0.316E+02 -.284E+02 0.449E+00   -.305E+02 0.289E+02 -.350E+00   -.113E+01 -.507E+00 -.976E-01   -.107E-03 0.245E-03 -.604E-04
   0.248E+02 -.235E+02 -.564E+00   -.243E+02 0.242E+02 -.317E+00   -.491E+00 -.695E+00 0.879E+00   -.458E-03 0.808E-04 0.120E-03
   0.325E+02 -.276E+02 0.397E+01   -.314E+02 0.280E+02 -.336E+01   -.113E+01 -.398E+00 -.606E+00   -.243E-03 0.137E-03 -.178E-05
   -.310E+02 0.280E+02 0.999E-01   0.297E+02 -.286E+02 -.260E+00   0.124E+01 0.550E+00 0.158E+00   -.358E-03 0.236E-03 0.253E-03
   -.166E+02 0.179E+02 -.169E+02   0.163E+02 -.181E+02 0.151E+02   0.284E+00 0.214E+00 0.174E+01   -.236E-03 -.942E-05 -.119E-03
   -.305E+02 0.295E+02 0.319E+01   0.294E+02 -.301E+02 -.280E+01   0.115E+01 0.534E+00 -.397E+00   0.136E-05 0.141E-03 -.152E-03
   0.862E+00 0.112E+01 -.780E+02   -.952E+00 -.136E+01 0.858E+02   0.905E-01 0.243E+00 -.783E+01   0.623E-05 0.200E-04 0.316E-04
   -.126E+02 -.216E+02 -.338E+02   0.147E+02 0.268E+02 0.371E+02   -.213E+01 -.513E+01 -.336E+01   0.131E-04 0.630E-04 -.225E-04
   -.344E+00 -.388E+00 -.755E+02   0.397E+00 0.449E+00 0.834E+02   -.525E-01 -.612E-01 -.785E+01   -.108E-05 -.287E-05 -.340E-04
   -.301E-01 0.335E+00 -.749E+02   0.323E-01 -.362E+00 0.828E+02   -.160E-02 0.283E-01 -.786E+01   0.602E-06 0.801E-05 0.260E-04
   -.174E+01 -.667E+01 0.503E+02   0.191E+01 0.726E+01 -.569E+02   -.169E+00 -.593E+00 0.655E+01   -.200E-04 -.291E-04 0.528E-04
   -.825E+00 -.457E+00 -.712E+02   0.920E+00 0.540E+00 0.791E+02   -.946E-01 -.832E-01 -.787E+01   -.242E-05 -.111E-04 0.203E-04
   0.199E+02 0.417E+02 -.311E+02   -.226E+02 -.480E+02 0.344E+02   0.271E+01 0.632E+01 -.333E+01   -.432E-04 -.553E-04 0.863E-04
 -----------------------------------------------------------------------------------------------
   -.597E-01 -.135E+01 -.979E+02   0.444E-12 0.192E-12 0.284E-13   0.603E-01 0.134E+01 0.979E+02   0.132E-02 0.179E-02 0.208E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84678      0.68402      0.43361         0.000712      0.000951      0.000044
      2.71537      0.59529      7.40968        -0.000589     -0.000024     -0.000111
      2.89154      0.69316     14.24790        -0.001012     -0.000762      0.000458
      1.87624      7.54644      6.39594         0.001568      0.000275      0.000387
      2.00063      7.58576     13.28798         0.001553     -0.000506      0.000800
      1.86928      7.54987     20.22234        -0.000099      0.000344      0.000127
      7.55175      2.11022      0.43923         0.000834      0.000440      0.000277
      7.63238      2.08192      7.38784         0.002177     -0.000315      0.000898
      7.49159      2.10774     14.27101         0.000630     -0.001303      0.000135
     -2.65484      6.12181      6.36893         0.000222      0.000768     -0.000095
     -2.85542      6.21997     13.25877        -0.002094      0.001536      0.000806
     -2.70295      6.13320     20.21475        -0.000074      0.000977      0.000027
      3.94459      5.47441      0.44181         0.000314      0.001172     -0.000045
      3.97629      5.54876      7.38073        -0.000738     -0.002737      0.000667
      3.95381      5.47848     14.28854        -0.000538      0.000566      0.000569
      0.82750      2.88228      6.41898        -0.000129      0.000797      0.001734
      0.77728      2.41764     13.06516        -0.000996     -0.004298     -0.001520
      0.82466      2.83753     20.20011         0.000565      0.000225     -0.000295
      1.94297      7.59961      3.89694         0.000751      0.000637     -0.000490
      1.96268      7.54786     10.79443        -0.003856     -0.002512      0.000300
      1.94763      7.58850     17.72407         0.000354      0.000437      0.000195
      2.90752      0.72639      2.93550         0.000895      0.000588     -0.000419
      2.96217      0.74786      9.88870        -0.000062     -0.000830      0.000236
      2.87860      0.72719     16.75287         0.001080      0.000241     -0.000481
     -2.73941      6.14672      3.87293         0.001737      0.001085     -0.001069
     -2.72618      6.12362     10.77532         0.001910     -0.002486      0.000880
     -2.75031      6.13888     17.71225         0.000359      0.000346     -0.000254
      7.46795      2.15301      2.93943         0.000251      0.001329      0.000136
      7.37031      2.22489      9.86237         0.000326      0.000438     -0.000253
      7.47449      2.18394     16.76829        -0.001531      0.002062     -0.001163
      0.82872      2.76959      3.91301         0.000086      0.000193      0.000245
      0.86338      3.00936     10.65415        -0.000596      0.001196     -0.002535
      0.82698      2.82982     17.69446        -0.000037      0.000726      0.000024
      3.95587      5.38595      2.94273         0.000536      0.001065     -0.000199
      3.94404      5.44977      9.88241        -0.000214      0.001469     -0.001181
      3.94182      5.31776     16.78374        -0.000261     -0.000432      0.000230
     -0.83865      4.02236      1.68621         0.000857      0.001225     -0.000014
     -0.89362      4.07914      8.60652         0.001670      0.002137      0.000604
     -0.81984      4.00088     15.45240         0.001305      0.000323      0.000214
      5.62382      4.26060      5.13369         0.002168      0.001767     -0.000711
      5.69083      4.17909     12.04460         0.000143      0.000396      0.000039
      5.62585      4.24358     18.97270         0.000275      0.000722      0.000139
      1.71112      5.52300      1.69418        -0.000327      0.001156      0.000371
      1.72196      5.56359      8.60132        -0.002664      0.001041     -0.000584
      1.71252      5.55417     15.52445        -0.001623      0.001534      0.000607
      3.06091      2.72678      5.15652        -0.001484      0.001726     -0.000073
      3.06962      2.69640     11.99144        -0.001663     -0.000618     -0.000236
      3.06450      2.74591     18.94836         0.000219      0.000660     -0.000200
     -0.85569      6.99438      1.68307         0.000825      0.000085     -0.000149
     -0.84719      6.98580      8.63579         0.000613      0.000004     -0.000672
     -0.87070      6.99478     15.52107        -0.000751     -0.001708      0.000590
      5.65389      1.29131      5.15415         0.001307     -0.001319      0.000699
      5.65529      1.25447     12.03576         0.000397     -0.000554     -0.000163
      5.63952      1.28184     18.95771         0.000004     -0.000082      0.000541
      5.03021      1.03370      1.64388         0.000624      0.000845      0.000086
      4.98613      1.04417      8.46491        -0.000412      0.000143     -0.000295
      5.03791      1.02958     15.50030        -0.000124     -0.000759     -0.000906
     -0.24602      7.25419      5.10584         0.000277      0.000350      0.000383
     -0.16592      7.19369     12.07104        -0.001595     -0.000152      0.002690
     -0.24629      7.24107     18.91405         0.000066      0.000215      0.000257
      6.15248      3.83600      1.63327         0.000717      0.000729     -0.000466
      6.12409      3.83927      8.44888         0.001515     -0.001288     -0.000349
      6.15445      3.86859     15.45331        -0.000202      0.000488     -0.001457
     -1.36339      4.41420      5.08966         0.001612      0.000122      0.000373
     -1.34864      4.52515     12.13893        -0.000102     -0.000836      0.002606
     -1.36840      4.43325     18.94355         0.000225      0.000524      0.000797
      3.15329      3.40223      1.64215         0.000404      0.001265      0.000292
      3.16570      3.44888      8.54773        -0.000790      0.000303      0.001423
      3.09670      3.39573     15.40662        -0.001109      0.000755     -0.000739
      1.62573      4.85460      5.10029        -0.000020      0.001464     -0.000522
      1.60147      4.74688     12.29105        -0.000773     -0.002116      0.003392
      1.61509      4.86353     18.94664        -0.000057      0.000659      0.000357
      4.77859      8.26936      1.91644         0.000687      0.000752      0.000227
      4.71806      8.19057      9.13598        -0.003146     -0.004089      0.004668
      4.76511      8.26529     15.86315        -0.000352      0.000076      0.000795
      4.78216      8.25917      5.36259         0.000829      0.000487      0.002342
      0.05624      0.20048     11.81601        -0.001848     -0.002594     -0.003222
      4.77675      8.26514     19.16373         0.000060      0.000403     -0.000510
      1.19435      2.06845      1.66342         0.000549      0.000565      0.000120
      1.18217      2.04140      8.56288        -0.000501     -0.001091      0.000077
      1.16783      2.01975     15.51300        -0.000331     -0.000493     -0.000086
      3.57780      6.19919      5.10126         0.000809      0.000271      0.000061
      3.55555      6.13093     12.12457        -0.000306     -0.000314     -0.000217
      3.57419      6.19111     18.96723         0.000151      0.000293      0.000115
      2.38702      8.27216      1.66410         0.000647      0.000924     -0.000012
      7.09347      0.02706      8.54390        -0.001182      0.000624      0.001012
      7.18645      0.00923     15.54679         0.000061     -0.000025      0.000453
     -2.38486      8.26981      5.09166         0.000696      0.000971     -0.000151
     -2.18269      8.24424     12.05236        -0.001969      0.000010     -0.000098
     -2.37699      8.27075     18.96045         0.000212      0.000672      0.000115
      5.97072      6.19837      1.65819         0.000337      0.000676     -0.000001
     -3.43019      6.18038      8.51484         0.001802     -0.001789      0.000197
      5.94158      6.22516     15.53683        -0.000759      0.000309      0.000223
      8.35850      2.05485      5.09795         0.000120      0.000393     -0.000044
      7.98428      2.26115     12.05328        -0.000123     -0.001280      0.000491
      8.35396      2.07172     18.96314         0.000038      0.000484      0.000111
      0.01738      5.51662      6.83731         0.000697      0.000064     -0.000225
      0.00680      5.58005     13.86039        -0.000416     -0.000182      0.000897
      0.00402      5.52473     20.69565         0.000592      0.000764      0.000179
      4.75546      2.79593      6.78636        -0.000335      0.001429     -0.000249
      4.74088      2.73374     13.78423        -0.000928     -0.000208     -0.000355
      4.77187      2.75149     20.66594        -0.000031      0.000717      0.000172
      4.78243      2.75677      3.38217         0.000795      0.000725      0.000318
      4.75791      2.74608     10.25577         0.000056     -0.000828      0.000259
      4.77513      2.78502     17.25560         0.000351     -0.000029     -0.000067
     -0.00266      5.51941      3.37151         0.000158      0.001234     -0.000167
      0.05009      5.45132     10.31148        -0.000294      0.000876      0.001063
     -0.00347      5.49243     17.24650        -0.000276     -0.000110      0.000781
      3.67764      0.25208      1.67327         0.000080      0.002466      0.000540
      3.65466      0.23679      8.59285         0.000732     -0.000192     -0.000220
      3.68187      0.25653     15.51801        -0.001517      0.002036      0.001444
      1.10921      8.03044      5.13252         0.000574      0.004339      0.000328
      1.17130      8.00130     12.04666        -0.000911     -0.000359     -0.002090
      1.10612      8.02329     18.95742         0.000203      0.001133      0.001057
      7.50387      3.05243      1.67349        -0.000319      0.000487      0.000222
      7.48232      3.07816      8.56531        -0.003380     -0.001948      0.000652
      7.49116      3.06672     15.49889        -0.001415     -0.002609      0.003236
     -2.70470      5.21163      5.10945        -0.002239     -0.001099      0.000626
     -2.73611      5.25258     12.05460        -0.001627     -0.001684     -0.003087
     -2.72048      5.21642     18.96423        -0.000185      0.000179      0.000560
      3.15630      4.96431      1.67956         0.001529      0.000200      0.000801
      3.16962      5.01223      8.59171         0.004771     -0.001553     -0.002225
      3.14028      4.95354     15.50922         0.001625     -0.000950     -0.000495
      1.61595      3.29254      5.14243         0.004068     -0.000341     -0.001651
      1.60968      3.21569     11.99481         0.002971     -0.000623      0.002101
      1.61713      3.30041     18.95073        -0.000252     -0.000049      0.000488
      4.77096      8.22889      6.33993         0.000530      0.000498     -0.001727
      0.39321      1.02754     12.30890        -0.002115     -0.004047     -0.006309
     -4.76851      8.27296     20.14250         0.000169      0.000272      0.000227
      4.77893      8.26576      2.89472         0.000657      0.000770      0.000380
      0.09400      0.31801     10.79994        -0.003777     -0.006667     -0.007370
     -4.77475      8.27616     16.84260        -0.000265      0.000093      0.002936
      4.37013      7.37205      9.56072        -0.002318     -0.005905     -0.007687
 -----------------------------------------------------------------------------------
    total drift:                                0.001913     -0.003102     -0.005146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70656303 eV

  energy  without entropy=     -941.70656303  energy(sigma->0) =     -941.70656303
 
 d Force = 0.2451435E-04[ 0.217E-04, 0.273E-04]  d Energy = 0.2565369E-04-0.114E-05
 d Force =-0.8016227E-05[-0.155E-04,-0.487E-06]  d Ewald  =-0.7211405E-05-0.805E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.56631     -4.52242     -0.32972
     -4.52242    -51.73660      0.00302
     -0.32972      0.00302    -49.84438
  FORCES: max atom, RMS     0.010631    0.002477
  FORCE total and by dimension    0.028564    0.007687
  Stress total and by dimension   86.953704   51.736601
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.394E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2725
 eigenvalue spectrum of G is  0.2725  0.2725


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61457.97 KBytes
  max/ min on nodes  :       5760.26       4791.82

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    6.96: real time    7.00


----------------------------------------- Iteration   53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.58: real time    1.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.70

 eigenvalue-minimisations  :  4446
 total energy-change (2. order) :-0.7618306E-05  (-0.3655140E-04)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840972 magnetization 

 Broyden mixing:
  rms(total) = 0.94801E-03    rms(broyden)= 0.94701E-03
  rms(prec ) = 0.95658E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.38650263
  -Hartree energ DENC   =    -17320.12044188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94072571
  PAW double counting   =    101776.40622985  -101772.96605876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64892356
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70657080 eV

  energy without entropy =     -941.70657080  energy(sigma->0) =     -941.70657080


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.10

 eigenvalue-minimisations  :  3913
 total energy-change (2. order) :-0.9974610E-06  (-0.1240795E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840926 magnetization 

 Broyden mixing:
  rms(total) = 0.29845E-03    rms(broyden)= 0.29794E-03
  rms(prec ) = 0.31498E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1474
  1.1474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.38650263
  -Hartree energ DENC   =    -17320.12131159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94081128
  PAW double counting   =    101776.30199202  -101772.86185826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64810309
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70657180 eV

  energy without entropy =     -941.70657180  energy(sigma->0) =     -941.70657180


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.85: real time    0.86

 eigenvalue-minimisations  :  2444
 total energy-change (2. order) : 0.2343731E-06  (-0.4191952E-07)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840929 magnetization 

 Broyden mixing:
  rms(total) = 0.15420E-03    rms(broyden)= 0.15410E-03
  rms(prec ) = 0.16491E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6015
  1.0023  2.2007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.38650263
  -Hartree energ DENC   =    -17320.12060554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94079503
  PAW double counting   =    101776.29197657  -101772.85187158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64876388
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70657157 eV

  energy without entropy =     -941.70657157  energy(sigma->0) =     -941.70657157


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.80: real time    0.80

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) : 0.6068149E-07  (-0.3112818E-07)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840929 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.38650263
  -Hartree energ DENC   =    -17320.11995158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94078465
  PAW double counting   =    101776.27769367  -101772.83762368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64937241
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70657151 eV

  energy without entropy =     -941.70657151  energy(sigma->0) =     -941.70657151


--------------------------------------------------------------------------------------------------------




 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 -71.2516       2 -71.6425       3 -71.5765       4 -71.3785       5 -71.7987
       6 -71.2401       7 -71.2384       8 -71.6273       9 -71.6113      10 -71.4197
      11 -71.7441      12 -71.2558      13 -71.2530      14 -71.5271      15 -71.5867
      16 -71.3853      17 -72.0662      18 -71.2377      19 -71.3374      20 -71.8024
      21 -71.3046      22 -71.2384      23 -71.6531      24 -71.4472      25 -71.3538
      26 -71.7152      27 -71.3143      28 -71.2274      29 -71.7171      30 -71.4319
      31 -71.3385      32 -71.7408      33 -71.3159      34 -71.2411      35 -71.7364
      36 -71.4494      37 -71.4659      38 -71.8188      39 -71.7857      40 -71.6174
      41 -72.0359      42 -71.5166      43 -71.4722      44 -71.7557      45 -71.7445
      46 -71.6240      47 -71.9591      48 -71.5118      49 -71.4719      50 -71.8237
      51 -71.7730      52 -71.5920      53 -72.1156      54 -71.4993      55 -71.4477
      56 -71.8773      57 -71.7098      58 -71.5664      59 -72.1238      60 -71.4858
      61 -71.4413      62 -71.8340      63 -71.6995      64 -71.5647      65 -72.0410
      66 -71.4966      67 -71.4526      68 -71.7828      69 -71.7343      70 -71.5802
      71 -72.0352      72 -71.4908      73 -70.9221      74 -71.5015      75 -71.0872
      76 -71.0902      77 -73.3799      78 -70.9731      79 -44.3503      80 -44.9558
      81 -44.6970      82 -44.4530      83 -45.2532      84 -44.3781      85 -44.3184
      86 -44.7494      87 -44.5237      88 -44.4655      89 -44.9480      90 -44.3798
      91 -44.3206      92 -44.8360      93 -44.5360      94 -44.4536      95 -45.0720
      96 -44.3678      97 -44.8659      98 -44.8855      99 -44.6453     100 -44.7194
     101 -45.0339     102 -44.5652     103 -44.7148     104 -45.0827     105 -44.8135
     106 -44.6205     107 -45.0551     108 -44.7254     109 -86.2867     110 -86.6785
     111 -86.5526     112 -86.4022     113 -86.8785     114 -86.3189     115 -86.2807
     116 -86.6736     117 -86.5638     118 -86.4218     119 -86.8092     120 -86.3302
     121 -86.2896     122 -86.6445     123 -86.5616     124 -86.4199     125 -86.8911
     126 -86.3262     127 -35.8463     128 -36.7151     129 -35.6916     130 -35.6489
     131 -36.1765     132 -35.7123     133 -36.2086
 
 
 
 E-fermi :   2.2550     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2165      2.00000
      3     -36.1936      2.00000
      4     -36.1674      2.00000
      5     -36.1492      2.00000
      6     -36.0875      2.00000
      7     -36.0681      2.00000
      8     -36.0201      2.00000
      9     -35.9746      2.00000
     10     -35.9598      2.00000
     11     -35.9224      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8438      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6846      2.00000
     20     -35.6618      2.00000
     21     -35.6501      2.00000
     22     -35.5896      2.00000
     23     -35.5784      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4727      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6261      2.00000
     32     -18.5448      2.00000
     33     -18.5303      2.00000
     34     -18.4085      2.00000
     35     -18.3712      2.00000
     36     -18.2971      2.00000
     37     -18.2749      2.00000
     38     -18.2339      2.00000
     39     -18.2333      2.00000
     40     -18.1514      2.00000
     41     -18.1331      2.00000
     42     -18.0891      2.00000
     43     -18.0759      2.00000
     44     -18.0668      2.00000
     45     -18.0108      2.00000
     46     -18.0045      2.00000
     47     -17.9806      2.00000
     48     -17.8989      2.00000
     49     -17.8956      2.00000
     50     -17.6690      2.00000
     51     -17.5596      2.00000
     52     -17.5157      2.00000
     53     -17.5023      2.00000
     54     -17.4731      2.00000
     55     -17.4295      2.00000
     56     -17.4099      2.00000
     57     -17.3949      2.00000
     58     -17.3589      2.00000
     59     -17.3413      2.00000
     60     -17.3191      2.00000
     61     -17.2981      2.00000
     62     -17.2951      2.00000
     63     -17.2824      2.00000
     64     -17.2640      2.00000
     65     -17.2433      2.00000
     66     -17.2367      2.00000
     67     -17.1967      2.00000
     68     -17.1812      2.00000
     69     -17.1740      2.00000
     70     -17.1638      2.00000
     71     -17.1571      2.00000
     72     -17.1507      2.00000
     73     -17.1417      2.00000
     74     -17.1340      2.00000
     75     -17.1193      2.00000
     76     -17.1042      2.00000
     77     -17.0875      2.00000
     78     -17.0803      2.00000
     79     -17.0616      2.00000
     80     -17.0568      2.00000
     81     -17.0520      2.00000
     82     -17.0291      2.00000
     83     -17.0127      2.00000
     84     -17.0109      2.00000
     85     -17.0073      2.00000
     86     -16.9885      2.00000
     87     -16.9802      2.00000
     88     -16.9778      2.00000
     89     -16.9656      2.00000
     90     -16.9634      2.00000
     91     -16.9560      2.00000
     92     -16.9458      2.00000
     93     -16.9409      2.00000
     94     -16.9299      2.00000
     95     -16.9127      2.00000
     96     -16.9030      2.00000
     97     -16.8854      2.00000
     98     -16.8782      2.00000
     99     -16.8716      2.00000
    100     -16.8590      2.00000
    101     -16.8461      2.00000
    102     -16.8427      2.00000
    103     -16.8315      2.00000
    104     -16.8279      2.00000
    105     -16.8183      2.00000
    106     -16.8108      2.00000
    107     -16.8024      2.00000
    108     -16.7890      2.00000
    109     -16.7811      2.00000
    110     -16.7580      2.00000
    111     -16.7492      2.00000
    112     -16.7389      2.00000
    113     -16.7176      2.00000
    114     -16.7156      2.00000
    115     -16.7136      2.00000
    116     -16.7080      2.00000
    117     -16.6937      2.00000
    118     -16.6914      2.00000
    119     -16.6744      2.00000
    120     -16.6616      2.00000
    121     -16.6469      2.00000
    122     -16.6335      2.00000
    123     -16.6134      2.00000
    124     -16.6080      2.00000
    125     -16.6021      2.00000
    126     -16.5896      2.00000
    127     -16.5797      2.00000
    128     -16.5762      2.00000
    129     -16.5560      2.00000
    130     -16.5541      2.00000
    131     -16.5405      2.00000
    132     -16.5026      2.00000
    133     -16.5004      2.00000
    134     -16.4689      2.00000
    135     -16.4312      2.00000
    136     -16.4308      2.00000
    137     -16.4131      2.00000
    138     -16.3660      2.00000
    139     -16.3570      2.00000
    140     -15.7473      2.00000
    141     -15.6787      2.00000
    142     -15.6670      2.00000
    143     -15.6336      2.00000
    144     -15.5579      2.00000
    145     -15.5016      2.00000
    146     -15.4706      2.00000
    147     -15.4629      2.00000
    148     -15.4406      2.00000
    149     -15.4349      2.00000
    150     -15.4150      2.00000
    151     -15.3839      2.00000
    152     -15.3510      2.00000
    153     -15.3487      2.00000
    154     -15.3461      2.00000
    155     -15.3344      2.00000
    156     -15.3276      2.00000
    157     -15.2937      2.00000
    158     -15.2748      2.00000
    159     -15.2674      2.00000
    160     -15.2385      2.00000
    161     -15.2076      2.00000
    162     -15.1938      2.00000
    163     -15.1909      2.00000
    164     -15.1862      2.00000
    165     -15.1833      2.00000
    166     -15.1623      2.00000
    167     -15.1458      2.00000
    168     -15.1342      2.00000
    169     -15.1280      2.00000
    170     -15.1187      2.00000
    171     -15.1029      2.00000
    172     -15.1000      2.00000
    173     -15.0787      2.00000
    174     -15.0705      2.00000
    175     -15.0701      2.00000
    176     -15.0228      2.00000
    177     -15.0074      2.00000
    178     -15.0053      2.00000
    179     -14.9869      2.00000
    180     -14.9770      2.00000
    181     -14.9725      2.00000
    182     -14.9434      2.00000
    183     -14.9387      2.00000
    184     -14.9330      2.00000
    185     -14.9292      2.00000
    186     -14.9037      2.00000
    187     -14.8796      2.00000
    188     -14.8726      2.00000
    189     -14.8416      2.00000
    190     -14.8391      2.00000
    191     -14.8372      2.00000
    192     -14.7765      2.00000
    193     -14.7721      2.00000
    194     -14.7563      2.00000
    195     -14.6570      2.00000
    196     -14.6421      2.00000
    197     -14.5367      2.00000
    198     -14.4702      2.00000
    199      -6.1771      2.00000
    200      -5.4850      2.00000
    201      -5.2166      2.00000
    202      -5.1760      2.00000
    203      -5.1601      2.00000
    204      -5.1035      2.00000
    205      -5.0183      2.00000
    206      -4.9993      2.00000
    207      -4.9582      2.00000
    208      -4.9092      2.00000
    209      -4.8968      2.00000
    210      -4.8268      2.00000
    211      -4.7780      2.00000
    212      -4.7629      2.00000
    213      -4.6776      2.00000
    214      -4.6711      2.00000
    215      -4.6573      2.00000
    216      -4.6037      2.00000
    217      -4.6026      2.00000
    218      -3.3564      2.00000
    219      -3.3206      2.00000
    220      -3.2785      2.00000
    221      -3.2421      2.00000
    222      -3.1509      2.00000
    223      -3.1006      2.00000
    224      -3.0840      2.00000
    225      -3.0523      2.00000
    226      -3.0511      2.00000
    227      -2.9811      2.00000
    228      -2.9662      2.00000
    229      -2.9555      2.00000
    230      -2.9279      2.00000
    231      -2.9174      2.00000
    232      -2.8971      2.00000
    233      -2.8760      2.00000
    234      -2.8580      2.00000
    235      -2.8525      2.00000
    236      -2.8350      2.00000
    237      -2.8108      2.00000
    238      -2.7972      2.00000
    239      -2.7837      2.00000
    240      -2.7754      2.00000
    241      -2.7658      2.00000
    242      -2.7522      2.00000
    243      -2.7281      2.00000
    244      -2.7116      2.00000
    245      -2.6756      2.00000
    246      -2.6601      2.00000
    247      -2.6444      2.00000
    248      -2.6383      2.00000
    249      -2.6269      2.00000
    250      -2.6179      2.00000
    251      -2.5993      2.00000
    252      -2.5938      2.00000
    253      -2.5507      2.00000
    254      -2.5266      2.00000
    255      -2.5150      2.00000
    256      -2.5128      2.00000
    257      -2.4941      2.00000
    258      -2.4742      2.00000
    259      -2.4626      2.00000
    260      -2.4534      2.00000
    261      -2.3990      2.00000
    262      -2.3839      2.00000
    263      -2.3701      2.00000
    264      -2.3586      2.00000
    265      -2.3523      2.00000
    266      -2.3213      2.00000
    267      -2.3067      2.00000
    268      -2.2940      2.00000
    269      -2.2872      2.00000
    270      -2.2090      2.00000
    271      -2.2040      2.00000
    272      -2.1986      2.00000
    273      -2.1783      2.00000
    274      -2.1747      2.00000
    275      -2.1727      2.00000
    276      -1.9459      2.00000
    277      -1.6394      2.00000
    278      -1.3343      2.00000
    279      -1.2535      2.00000
    280      -1.2391      2.00000
    281      -1.0778      2.00000
    282      -1.0618      2.00000
    283      -1.0092      2.00000
    284      -0.9557      2.00000
    285      -0.9202      2.00000
    286      -0.9150      2.00000
    287      -0.8841      2.00000
    288      -0.8654      2.00000
    289      -0.8505      2.00000
    290      -0.8259      2.00000
    291      -0.7613      2.00000
    292      -0.7504      2.00000
    293      -0.7175      2.00000
    294      -0.7126      2.00000
    295      -0.6753      2.00000
    296      -0.6498      2.00000
    297      -0.6423      2.00000
    298      -0.6263      2.00000
    299      -0.6085      2.00000
    300      -0.5884      2.00000
    301      -0.5740      2.00000
    302      -0.5649      2.00000
    303      -0.5540      2.00000
    304      -0.5364      2.00000
    305      -0.5185      2.00000
    306      -0.4938      2.00000
    307      -0.4551      2.00000
    308      -0.4367      2.00000
    309      -0.4127      2.00000
    310      -0.4055      2.00000
    311      -0.4013      2.00000
    312      -0.3896      2.00000
    313      -0.3857      2.00000
    314      -0.3758      2.00000
    315      -0.3704      2.00000
    316      -0.3495      2.00000
    317      -0.3212      2.00000
    318      -0.3102      2.00000
    319      -0.2946      2.00000
    320      -0.2834      2.00000
    321      -0.2687      2.00000
    322      -0.2592      2.00000
    323      -0.2307      2.00000
    324      -0.2264      2.00000
    325      -0.1933      2.00000
    326      -0.1847      2.00000
    327      -0.1362      2.00000
    328      -0.1306      2.00000
    329      -0.1201      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0961      2.00000
    333      -0.0754      2.00000
    334      -0.0622      2.00000
    335      -0.0351      2.00000
    336      -0.0068      2.00000
    337       0.0005      2.00000
    338       0.0224      2.00000
    339       0.0593      2.00000
    340       0.0708      2.00000
    341       0.0899      2.00000
    342       0.1460      2.00000
    343       0.1556      2.00000
    344       0.1633      2.00000
    345       0.1741      2.00000
    346       0.2079      2.00000
    347       0.2205      2.00000
    348       0.2279      2.00000
    349       0.2613      2.00000
    350       0.2653      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2830      2.00000
    354       0.3084      2.00000
    355       0.3605      2.00000
    356       0.3665      2.00000
    357       0.3731      2.00000
    358       0.3902      2.00000
    359       0.3999      2.00000
    360       0.4310      2.00000
    361       0.4380      2.00000
    362       0.4448      2.00000
    363       0.5062      2.00000
    364       0.5099      2.00000
    365       0.5558      2.00000
    366       0.6333      2.00000
    367       0.6362      2.00000
    368       0.7338      2.00000
    369       0.7666      2.00000
    370       0.7881      2.00000
    371       0.8869      2.00000
    372       0.9091      2.00000
    373       0.9278      2.00000
    374       0.9800      2.00000
    375       0.9985      2.00000
    376       1.0069      2.00000
    377       1.0270      2.00000
    378       1.0337      2.00000
    379       1.0631      2.00000
    380       1.0642      2.00000
    381       1.0906      2.00000
    382       1.1106      2.00000
    383       1.1335      2.00000
    384       1.1546      2.00000
    385       1.1656      2.00000
    386       1.1724      2.00000
    387       1.1881      2.00000
    388       1.1979      2.00000
    389       1.2066      2.00000
    390       1.2290      2.00000
    391       1.2481      2.00000
    392       1.2781      2.00000
    393       1.2815      2.00000
    394       1.3012      2.00000
    395       1.3053      2.00000
    396       1.3086      2.00000
    397       1.3290      2.00000
    398       1.3599      2.00000
    399       1.3967      2.00000
    400       1.4105      2.00000
    401       1.4251      2.00000
    402       1.4374      2.00000
    403       1.4465      2.00000
    404       1.4672      2.00000
    405       1.4695      2.00000
    406       1.4758      2.00000
    407       1.4965      2.00000
    408       1.5106      2.00000
    409       1.5199      2.00000
    410       1.5572      2.00000
    411       1.5643      2.00000
    412       1.5742      2.00000
    413       1.6011      2.00000
    414       1.6104      2.00000
    415       1.6194      2.00000
    416       1.6377      2.00000
    417       1.6577      2.00000
    418       1.6861      2.00000
    419       1.7043      2.00000
    420       1.7221      2.00000
    421       1.7256      2.00000
    422       1.7557      2.00000
    423       1.7615      2.00000
    424       1.8233      2.00000
    425       1.8300      2.00000
    426       1.8429      2.00000
    427       1.8981      2.00000
    428       1.8991      2.00000
    429       1.9256      2.00000
    430       1.9745      2.00000
    431       1.9813      2.00000
    432       1.9945      2.00000
    433       7.0338      0.00000
    434       7.6773      0.00000
    435       7.7385      0.00000
    436       8.1233      0.00000
    437       8.1587      0.00000
    438       8.2551      0.00000
    439       8.3494      0.00000
    440       8.4144      0.00000
    441       8.4312      0.00000
    442       8.4866      0.00000
    443       8.5137      0.00000
    444       8.5561      0.00000
    445       8.5666      0.00000
    446       8.5933      0.00000
    447       8.6100      0.00000
    448       8.6444      0.00000
    449       8.7002      0.00000
    450       8.7089      0.00000
    451       8.7348      0.00000
    452       8.7510      0.00000
    453       8.7720      0.00000
    454       8.8057      0.00000
    455       8.8402      0.00000
    456       8.8562      0.00000
    457       8.8820      0.00000
    458       8.8912      0.00000
    459       8.9223      0.00000
    460       8.9289      0.00000
    461       8.9334      0.00000
    462       8.9394      0.00000
    463       8.9643      0.00000
    464       8.9696      0.00000
    465       8.9882      0.00000
    466       8.9968      0.00000
    467       9.0316      0.00000
    468       9.0478      0.00000
    469       9.0726      0.00000
    470       9.1036      0.00000
    471       9.1327      0.00000
    472       9.1765      0.00000
    473       9.1899      0.00000
    474       9.2111      0.00000
    475       9.2152      0.00000
    476       9.2273      0.00000
    477       9.2316      0.00000
    478       9.2599      0.00000
    479       9.2716      0.00000
    480       9.2909      0.00000
    481       9.2967      0.00000
    482       9.3043      0.00000
    483       9.3132      0.00000
    484       9.3275      0.00000
    485       9.3561      0.00000
    486       9.3800      0.00000
    487       9.3875      0.00000
    488       9.4194      0.00000
    489       9.4295      0.00000
    490       9.4421      0.00000
    491       9.4627      0.00000
    492       9.4665      0.00000
    493       9.4781      0.00000
    494       9.4811      0.00000
    495       9.5051      0.00000
    496       9.5161      0.00000
    497       9.5254      0.00000
    498       9.5532      0.00000
    499       9.5607      0.00000
    500       9.5828      0.00000
    501       9.6131      0.00000
    502       9.6155      0.00000
    503       9.6238      0.00000
    504       9.6370      0.00000
    505       9.6522      0.00000
    506       9.6602      0.00000
    507       9.6752      0.00000
    508       9.6780      0.00000
    509       9.6888      0.00000
    510       9.7168      0.00000
    511       9.7201      0.00000
    512       9.7313      0.00000
    513       9.7605      0.00000
    514       9.7626      0.00000
    515       9.7793      0.00000
    516       9.7961      0.00000
    517       9.8024      0.00000
    518       9.8061      0.00000
    519       9.8290      0.00000
    520       9.8439      0.00000
    521       9.8468      0.00000
    522       9.8656      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2165      2.00000
      3     -36.1936      2.00000
      4     -36.1674      2.00000
      5     -36.1492      2.00000
      6     -36.0875      2.00000
      7     -36.0681      2.00000
      8     -36.0201      2.00000
      9     -35.9746      2.00000
     10     -35.9598      2.00000
     11     -35.9224      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8438      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6846      2.00000
     20     -35.6618      2.00000
     21     -35.6501      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4727      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6548      2.00000
     32     -18.5636      2.00000
     33     -18.4945      2.00000
     34     -18.4370      2.00000
     35     -18.3566      2.00000
     36     -18.3233      2.00000
     37     -18.2700      2.00000
     38     -18.2410      2.00000
     39     -18.2000      2.00000
     40     -18.1625      2.00000
     41     -18.1047      2.00000
     42     -18.0818      2.00000
     43     -18.0615      2.00000
     44     -18.0486      2.00000
     45     -18.0291      2.00000
     46     -18.0067      2.00000
     47     -17.9752      2.00000
     48     -17.9195      2.00000
     49     -17.8668      2.00000
     50     -17.6231      2.00000
     51     -17.5945      2.00000
     52     -17.5036      2.00000
     53     -17.4834      2.00000
     54     -17.4646      2.00000
     55     -17.4477      2.00000
     56     -17.4277      2.00000
     57     -17.3849      2.00000
     58     -17.3620      2.00000
     59     -17.3303      2.00000
     60     -17.3194      2.00000
     61     -17.3115      2.00000
     62     -17.2787      2.00000
     63     -17.2706      2.00000
     64     -17.2555      2.00000
     65     -17.2366      2.00000
     66     -17.2259      2.00000
     67     -17.2127      2.00000
     68     -17.2054      2.00000
     69     -17.1792      2.00000
     70     -17.1640      2.00000
     71     -17.1591      2.00000
     72     -17.1523      2.00000
     73     -17.1436      2.00000
     74     -17.1345      2.00000
     75     -17.1209      2.00000
     76     -17.1167      2.00000
     77     -17.1078      2.00000
     78     -17.0799      2.00000
     79     -17.0677      2.00000
     80     -17.0600      2.00000
     81     -17.0549      2.00000
     82     -17.0339      2.00000
     83     -17.0301      2.00000
     84     -17.0163      2.00000
     85     -17.0040      2.00000
     86     -16.9903      2.00000
     87     -16.9841      2.00000
     88     -16.9803      2.00000
     89     -16.9715      2.00000
     90     -16.9628      2.00000
     91     -16.9522      2.00000
     92     -16.9431      2.00000
     93     -16.9371      2.00000
     94     -16.9294      2.00000
     95     -16.9196      2.00000
     96     -16.9022      2.00000
     97     -16.8908      2.00000
     98     -16.8820      2.00000
     99     -16.8601      2.00000
    100     -16.8479      2.00000
    101     -16.8442      2.00000
    102     -16.8392      2.00000
    103     -16.8377      2.00000
    104     -16.8248      2.00000
    105     -16.8212      2.00000
    106     -16.8107      2.00000
    107     -16.8015      2.00000
    108     -16.7752      2.00000
    109     -16.7696      2.00000
    110     -16.7663      2.00000
    111     -16.7517      2.00000
    112     -16.7423      2.00000
    113     -16.7341      2.00000
    114     -16.7259      2.00000
    115     -16.7187      2.00000
    116     -16.7152      2.00000
    117     -16.7059      2.00000
    118     -16.6834      2.00000
    119     -16.6667      2.00000
    120     -16.6564      2.00000
    121     -16.6318      2.00000
    122     -16.6289      2.00000
    123     -16.6110      2.00000
    124     -16.6068      2.00000
    125     -16.6019      2.00000
    126     -16.5883      2.00000
    127     -16.5854      2.00000
    128     -16.5738      2.00000
    129     -16.5599      2.00000
    130     -16.5513      2.00000
    131     -16.5389      2.00000
    132     -16.5150      2.00000
    133     -16.4876      2.00000
    134     -16.4750      2.00000
    135     -16.4450      2.00000
    136     -16.4163      2.00000
    137     -16.3975      2.00000
    138     -16.3786      2.00000
    139     -16.3606      2.00000
    140     -15.7453      2.00000
    141     -15.6856      2.00000
    142     -15.6696      2.00000
    143     -15.5971      2.00000
    144     -15.5516      2.00000
    145     -15.5132      2.00000
    146     -15.4952      2.00000
    147     -15.4747      2.00000
    148     -15.4338      2.00000
    149     -15.4173      2.00000
    150     -15.4101      2.00000
    151     -15.3925      2.00000
    152     -15.3788      2.00000
    153     -15.3564      2.00000
    154     -15.3386      2.00000
    155     -15.3252      2.00000
    156     -15.3133      2.00000
    157     -15.2871      2.00000
    158     -15.2753      2.00000
    159     -15.2605      2.00000
    160     -15.2376      2.00000
    161     -15.2211      2.00000
    162     -15.2169      2.00000
    163     -15.2011      2.00000
    164     -15.1890      2.00000
    165     -15.1800      2.00000
    166     -15.1569      2.00000
    167     -15.1523      2.00000
    168     -15.1451      2.00000
    169     -15.1289      2.00000
    170     -15.1210      2.00000
    171     -15.0978      2.00000
    172     -15.0817      2.00000
    173     -15.0712      2.00000
    174     -15.0646      2.00000
    175     -15.0604      2.00000
    176     -15.0521      2.00000
    177     -15.0268      2.00000
    178     -15.0138      2.00000
    179     -15.0076      2.00000
    180     -14.9807      2.00000
    181     -14.9659      2.00000
    182     -14.9569      2.00000
    183     -14.9410      2.00000
    184     -14.9279      2.00000
    185     -14.9008      2.00000
    186     -14.8983      2.00000
    187     -14.8773      2.00000
    188     -14.8657      2.00000
    189     -14.8428      2.00000
    190     -14.8384      2.00000
    191     -14.8049      2.00000
    192     -14.7856      2.00000
    193     -14.7691      2.00000
    194     -14.7477      2.00000
    195     -14.6424      2.00000
    196     -14.6321      2.00000
    197     -14.5257      2.00000
    198     -14.4745      2.00000
    199      -6.1880      2.00000
    200      -5.3750      2.00000
    201      -5.2753      2.00000
    202      -5.1887      2.00000
    203      -5.1271      2.00000
    204      -5.0484      2.00000
    205      -5.0301      2.00000
    206      -5.0001      2.00000
    207      -4.9516      2.00000
    208      -4.9144      2.00000
    209      -4.9078      2.00000
    210      -4.8257      2.00000
    211      -4.8028      2.00000
    212      -4.7804      2.00000
    213      -4.7152      2.00000
    214      -4.6849      2.00000
    215      -4.6668      2.00000
    216      -4.6150      2.00000
    217      -4.5473      2.00000
    218      -3.5722      2.00000
    219      -3.4394      2.00000
    220      -3.3320      2.00000
    221      -3.2472      2.00000
    222      -3.1623      2.00000
    223      -3.1507      2.00000
    224      -3.1212      2.00000
    225      -3.1035      2.00000
    226      -3.0725      2.00000
    227      -3.0295      2.00000
    228      -3.0015      2.00000
    229      -2.9777      2.00000
    230      -2.9758      2.00000
    231      -2.9495      2.00000
    232      -2.9211      2.00000
    233      -2.9071      2.00000
    234      -2.8717      2.00000
    235      -2.8451      2.00000
    236      -2.8246      2.00000
    237      -2.8146      2.00000
    238      -2.7997      2.00000
    239      -2.7666      2.00000
    240      -2.7606      2.00000
    241      -2.7521      2.00000
    242      -2.7407      2.00000
    243      -2.7166      2.00000
    244      -2.7045      2.00000
    245      -2.6834      2.00000
    246      -2.6692      2.00000
    247      -2.6472      2.00000
    248      -2.6221      2.00000
    249      -2.6104      2.00000
    250      -2.6028      2.00000
    251      -2.5859      2.00000
    252      -2.5591      2.00000
    253      -2.5437      2.00000
    254      -2.5315      2.00000
    255      -2.5205      2.00000
    256      -2.5158      2.00000
    257      -2.4951      2.00000
    258      -2.4496      2.00000
    259      -2.4291      2.00000
    260      -2.4022      2.00000
    261      -2.3882      2.00000
    262      -2.3835      2.00000
    263      -2.3670      2.00000
    264      -2.3311      2.00000
    265      -2.3060      2.00000
    266      -2.2866      2.00000
    267      -2.2635      2.00000
    268      -2.2430      2.00000
    269      -2.2283      2.00000
    270      -2.2214      2.00000
    271      -2.1799      2.00000
    272      -2.1464      2.00000
    273      -2.1257      2.00000
    274      -2.0993      2.00000
    275      -2.0666      2.00000
    276      -1.9459      2.00000
    277      -1.6333      2.00000
    278      -1.3066      2.00000
    279      -1.1950      2.00000
    280      -1.0787      2.00000
    281      -1.0653      2.00000
    282      -1.0151      2.00000
    283      -0.9712      2.00000
    284      -0.9437      2.00000
    285      -0.9163      2.00000
    286      -0.8671      2.00000
    287      -0.8255      2.00000
    288      -0.8102      2.00000
    289      -0.8077      2.00000
    290      -0.7740      2.00000
    291      -0.7683      2.00000
    292      -0.7422      2.00000
    293      -0.7169      2.00000
    294      -0.7110      2.00000
    295      -0.6759      2.00000
    296      -0.6633      2.00000
    297      -0.6576      2.00000
    298      -0.6307      2.00000
    299      -0.6149      2.00000
    300      -0.6029      2.00000
    301      -0.5887      2.00000
    302      -0.5743      2.00000
    303      -0.5541      2.00000
    304      -0.5279      2.00000
    305      -0.5120      2.00000
    306      -0.4886      2.00000
    307      -0.4834      2.00000
    308      -0.4541      2.00000
    309      -0.4458      2.00000
    310      -0.4228      2.00000
    311      -0.3959      2.00000
    312      -0.3949      2.00000
    313      -0.3690      2.00000
    314      -0.3660      2.00000
    315      -0.3549      2.00000
    316      -0.3294      2.00000
    317      -0.3211      2.00000
    318      -0.3148      2.00000
    319      -0.3053      2.00000
    320      -0.2953      2.00000
    321      -0.2626      2.00000
    322      -0.2442      2.00000
    323      -0.2365      2.00000
    324      -0.2271      2.00000
    325      -0.2177      2.00000
    326      -0.2050      2.00000
    327      -0.1791      2.00000
    328      -0.1588      2.00000
    329      -0.1513      2.00000
    330      -0.1332      2.00000
    331      -0.1268      2.00000
    332      -0.1060      2.00000
    333      -0.0747      2.00000
    334      -0.0606      2.00000
    335      -0.0516      2.00000
    336      -0.0173      2.00000
    337       0.0040      2.00000
    338       0.0124      2.00000
    339       0.0330      2.00000
    340       0.0424      2.00000
    341       0.0528      2.00000
    342       0.0801      2.00000
    343       0.0931      2.00000
    344       0.1121      2.00000
    345       0.1520      2.00000
    346       0.1562      2.00000
    347       0.1960      2.00000
    348       0.2049      2.00000
    349       0.2176      2.00000
    350       0.2306      2.00000
    351       0.2474      2.00000
    352       0.2762      2.00000
    353       0.2911      2.00000
    354       0.3219      2.00000
    355       0.3273      2.00000
    356       0.3699      2.00000
    357       0.4046      2.00000
    358       0.4138      2.00000
    359       0.4464      2.00000
    360       0.4604      2.00000
    361       0.4760      2.00000
    362       0.5138      2.00000
    363       0.5349      2.00000
    364       0.5716      2.00000
    365       0.6211      2.00000
    366       0.6715      2.00000
    367       0.6901      2.00000
    368       0.7059      2.00000
    369       0.7131      2.00000
    370       0.7399      2.00000
    371       0.8226      2.00000
    372       0.9006      2.00000
    373       0.9161      2.00000
    374       0.9528      2.00000
    375       0.9815      2.00000
    376       0.9848      2.00000
    377       1.0448      2.00000
    378       1.0641      2.00000
    379       1.0669      2.00000
    380       1.0880      2.00000
    381       1.1118      2.00000
    382       1.1211      2.00000
    383       1.1337      2.00000
    384       1.1689      2.00000
    385       1.1951      2.00000
    386       1.2118      2.00000
    387       1.2172      2.00000
    388       1.2355      2.00000
    389       1.2476      2.00000
    390       1.2626      2.00000
    391       1.2706      2.00000
    392       1.2817      2.00000
    393       1.2948      2.00000
    394       1.3163      2.00000
    395       1.3192      2.00000
    396       1.3266      2.00000
    397       1.3475      2.00000
    398       1.3679      2.00000
    399       1.3923      2.00000
    400       1.4020      2.00000
    401       1.4074      2.00000
    402       1.4226      2.00000
    403       1.4402      2.00000
    404       1.4513      2.00000
    405       1.4591      2.00000
    406       1.4596      2.00000
    407       1.4836      2.00000
    408       1.4986      2.00000
    409       1.5061      2.00000
    410       1.5150      2.00000
    411       1.5548      2.00000
    412       1.5593      2.00000
    413       1.5811      2.00000
    414       1.5843      2.00000
    415       1.5996      2.00000
    416       1.6140      2.00000
    417       1.6236      2.00000
    418       1.6437      2.00000
    419       1.6766      2.00000
    420       1.7063      2.00000
    421       1.7221      2.00000
    422       1.7413      2.00000
    423       1.7464      2.00000
    424       1.7593      2.00000
    425       1.7664      2.00000
    426       1.7977      2.00000
    427       1.8285      2.00000
    428       1.8819      2.00000
    429       1.9216      2.00000
    430       1.9321      2.00000
    431       1.9942      2.00000
    432       2.0284      2.00000
    433       7.6174      0.00000
    434       7.9590      0.00000
    435       8.0488      0.00000
    436       8.1098      0.00000
    437       8.1938      0.00000
    438       8.2193      0.00000
    439       8.2926      0.00000
    440       8.3904      0.00000
    441       8.4114      0.00000
    442       8.4527      0.00000
    443       8.4780      0.00000
    444       8.5159      0.00000
    445       8.5425      0.00000
    446       8.5970      0.00000
    447       8.6067      0.00000
    448       8.6465      0.00000
    449       8.6519      0.00000
    450       8.6722      0.00000
    451       8.7021      0.00000
    452       8.7521      0.00000
    453       8.7707      0.00000
    454       8.8008      0.00000
    455       8.8053      0.00000
    456       8.8218      0.00000
    457       8.8487      0.00000
    458       8.8640      0.00000
    459       8.8858      0.00000
    460       8.9170      0.00000
    461       8.9212      0.00000
    462       8.9683      0.00000
    463       8.9870      0.00000
    464       9.0013      0.00000
    465       9.0171      0.00000
    466       9.0539      0.00000
    467       9.0774      0.00000
    468       9.0877      0.00000
    469       9.1095      0.00000
    470       9.1215      0.00000
    471       9.1486      0.00000
    472       9.1523      0.00000
    473       9.1598      0.00000
    474       9.1713      0.00000
    475       9.2019      0.00000
    476       9.2122      0.00000
    477       9.2423      0.00000
    478       9.2525      0.00000
    479       9.2627      0.00000
    480       9.2782      0.00000
    481       9.2878      0.00000
    482       9.2906      0.00000
    483       9.3065      0.00000
    484       9.3272      0.00000
    485       9.3438      0.00000
    486       9.3587      0.00000
    487       9.3623      0.00000
    488       9.3807      0.00000
    489       9.3899      0.00000
    490       9.4078      0.00000
    491       9.4298      0.00000
    492       9.4373      0.00000
    493       9.4458      0.00000
    494       9.4645      0.00000
    495       9.4973      0.00000
    496       9.5019      0.00000
    497       9.5201      0.00000
    498       9.5375      0.00000
    499       9.5441      0.00000
    500       9.5667      0.00000
    501       9.5765      0.00000
    502       9.5842      0.00000
    503       9.5941      0.00000
    504       9.5972      0.00000
    505       9.6154      0.00000
    506       9.6313      0.00000
    507       9.6473      0.00000
    508       9.6595      0.00000
    509       9.6696      0.00000
    510       9.6768      0.00000
    511       9.6921      0.00000
    512       9.7028      0.00000
    513       9.7118      0.00000
    514       9.7377      0.00000
    515       9.7487      0.00000
    516       9.7603      0.00000
    517       9.7920      0.00000
    518       9.8099      0.00000
    519       9.8183      0.00000
    520       9.8321      0.00000
    521       9.8499      0.00000
    522       9.8672      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2165      2.00000
      3     -36.1936      2.00000
      4     -36.1674      2.00000
      5     -36.1492      2.00000
      6     -36.0875      2.00000
      7     -36.0681      2.00000
      8     -36.0201      2.00000
      9     -35.9746      2.00000
     10     -35.9598      2.00000
     11     -35.9224      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8438      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6846      2.00000
     20     -35.6618      2.00000
     21     -35.6501      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4727      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6513      2.00000
     32     -18.5348      2.00000
     33     -18.5271      2.00000
     34     -18.4259      2.00000
     35     -18.3798      2.00000
     36     -18.3194      2.00000
     37     -18.2580      2.00000
     38     -18.2508      2.00000
     39     -18.1977      2.00000
     40     -18.1687      2.00000
     41     -18.0953      2.00000
     42     -18.0836      2.00000
     43     -18.0593      2.00000
     44     -18.0559      2.00000
     45     -18.0291      2.00000
     46     -18.0029      2.00000
     47     -17.9761      2.00000
     48     -17.9277      2.00000
     49     -17.8652      2.00000
     50     -17.6039      2.00000
     51     -17.5733      2.00000
     52     -17.5171      2.00000
     53     -17.4974      2.00000
     54     -17.4436      2.00000
     55     -17.4229      2.00000
     56     -17.4134      2.00000
     57     -17.4070      2.00000
     58     -17.3622      2.00000
     59     -17.3561      2.00000
     60     -17.3276      2.00000
     61     -17.3177      2.00000
     62     -17.2950      2.00000
     63     -17.2649      2.00000
     64     -17.2541      2.00000
     65     -17.2378      2.00000
     66     -17.2219      2.00000
     67     -17.2150      2.00000
     68     -17.2067      2.00000
     69     -17.1987      2.00000
     70     -17.1641      2.00000
     71     -17.1533      2.00000
     72     -17.1431      2.00000
     73     -17.1354      2.00000
     74     -17.1227      2.00000
     75     -17.1203      2.00000
     76     -17.1109      2.00000
     77     -17.0960      2.00000
     78     -17.0908      2.00000
     79     -17.0769      2.00000
     80     -17.0673      2.00000
     81     -17.0450      2.00000
     82     -17.0390      2.00000
     83     -17.0315      2.00000
     84     -17.0195      2.00000
     85     -17.0054      2.00000
     86     -17.0002      2.00000
     87     -16.9920      2.00000
     88     -16.9804      2.00000
     89     -16.9681      2.00000
     90     -16.9640      2.00000
     91     -16.9483      2.00000
     92     -16.9464      2.00000
     93     -16.9339      2.00000
     94     -16.9255      2.00000
     95     -16.9141      2.00000
     96     -16.8955      2.00000
     97     -16.8914      2.00000
     98     -16.8854      2.00000
     99     -16.8732      2.00000
    100     -16.8536      2.00000
    101     -16.8452      2.00000
    102     -16.8420      2.00000
    103     -16.8369      2.00000
    104     -16.8275      2.00000
    105     -16.8170      2.00000
    106     -16.8109      2.00000
    107     -16.7970      2.00000
    108     -16.7732      2.00000
    109     -16.7669      2.00000
    110     -16.7536      2.00000
    111     -16.7487      2.00000
    112     -16.7431      2.00000
    113     -16.7330      2.00000
    114     -16.7213      2.00000
    115     -16.7153      2.00000
    116     -16.7100      2.00000
    117     -16.7041      2.00000
    118     -16.6945      2.00000
    119     -16.6769      2.00000
    120     -16.6529      2.00000
    121     -16.6398      2.00000
    122     -16.6279      2.00000
    123     -16.6160      2.00000
    124     -16.6055      2.00000
    125     -16.5960      2.00000
    126     -16.5919      2.00000
    127     -16.5852      2.00000
    128     -16.5680      2.00000
    129     -16.5556      2.00000
    130     -16.5531      2.00000
    131     -16.5367      2.00000
    132     -16.5141      2.00000
    133     -16.4935      2.00000
    134     -16.4709      2.00000
    135     -16.4433      2.00000
    136     -16.4104      2.00000
    137     -16.3997      2.00000
    138     -16.3851      2.00000
    139     -16.3555      2.00000
    140     -15.7266      2.00000
    141     -15.6772      2.00000
    142     -15.6631      2.00000
    143     -15.6079      2.00000
    144     -15.5534      2.00000
    145     -15.5070      2.00000
    146     -15.4918      2.00000
    147     -15.4863      2.00000
    148     -15.4500      2.00000
    149     -15.4334      2.00000
    150     -15.4252      2.00000
    151     -15.3867      2.00000
    152     -15.3639      2.00000
    153     -15.3581      2.00000
    154     -15.3442      2.00000
    155     -15.3355      2.00000
    156     -15.3148      2.00000
    157     -15.2840      2.00000
    158     -15.2773      2.00000
    159     -15.2623      2.00000
    160     -15.2296      2.00000
    161     -15.2156      2.00000
    162     -15.2127      2.00000
    163     -15.1938      2.00000
    164     -15.1880      2.00000
    165     -15.1841      2.00000
    166     -15.1617      2.00000
    167     -15.1537      2.00000
    168     -15.1441      2.00000
    169     -15.1234      2.00000
    170     -15.1167      2.00000
    171     -15.1076      2.00000
    172     -15.0852      2.00000
    173     -15.0672      2.00000
    174     -15.0633      2.00000
    175     -15.0576      2.00000
    176     -15.0561      2.00000
    177     -15.0167      2.00000
    178     -15.0153      2.00000
    179     -15.0074      2.00000
    180     -14.9773      2.00000
    181     -14.9671      2.00000
    182     -14.9543      2.00000
    183     -14.9439      2.00000
    184     -14.9221      2.00000
    185     -14.9036      2.00000
    186     -14.9024      2.00000
    187     -14.8798      2.00000
    188     -14.8611      2.00000
    189     -14.8475      2.00000
    190     -14.8403      2.00000
    191     -14.8030      2.00000
    192     -14.7820      2.00000
    193     -14.7730      2.00000
    194     -14.7455      2.00000
    195     -14.6427      2.00000
    196     -14.6326      2.00000
    197     -14.5259      2.00000
    198     -14.4746      2.00000
    199      -6.1854      2.00000
    200      -5.3644      2.00000
    201      -5.2756      2.00000
    202      -5.2081      2.00000
    203      -5.1316      2.00000
    204      -5.0459      2.00000
    205      -5.0200      2.00000
    206      -4.9990      2.00000
    207      -4.9458      2.00000
    208      -4.9202      2.00000
    209      -4.9106      2.00000
    210      -4.8186      2.00000
    211      -4.8028      2.00000
    212      -4.7808      2.00000
    213      -4.7090      2.00000
    214      -4.6876      2.00000
    215      -4.6688      2.00000
    216      -4.6178      2.00000
    217      -4.5488      2.00000
    218      -3.5571      2.00000
    219      -3.4046      2.00000
    220      -3.2926      2.00000
    221      -3.2534      2.00000
    222      -3.1914      2.00000
    223      -3.1511      2.00000
    224      -3.1331      2.00000
    225      -3.1095      2.00000
    226      -3.0713      2.00000
    227      -3.0372      2.00000
    228      -3.0100      2.00000
    229      -2.9780      2.00000
    230      -2.9685      2.00000
    231      -2.9658      2.00000
    232      -2.9540      2.00000
    233      -2.9167      2.00000
    234      -2.8852      2.00000
    235      -2.8778      2.00000
    236      -2.8329      2.00000
    237      -2.8080      2.00000
    238      -2.7945      2.00000
    239      -2.7686      2.00000
    240      -2.7579      2.00000
    241      -2.7404      2.00000
    242      -2.7225      2.00000
    243      -2.7150      2.00000
    244      -2.7058      2.00000
    245      -2.6885      2.00000
    246      -2.6825      2.00000
    247      -2.6610      2.00000
    248      -2.6400      2.00000
    249      -2.6292      2.00000
    250      -2.5991      2.00000
    251      -2.5832      2.00000
    252      -2.5515      2.00000
    253      -2.5383      2.00000
    254      -2.5307      2.00000
    255      -2.5075      2.00000
    256      -2.4968      2.00000
    257      -2.4859      2.00000
    258      -2.4524      2.00000
    259      -2.4198      2.00000
    260      -2.4028      2.00000
    261      -2.3882      2.00000
    262      -2.3697      2.00000
    263      -2.3633      2.00000
    264      -2.3333      2.00000
    265      -2.2951      2.00000
    266      -2.2828      2.00000
    267      -2.2738      2.00000
    268      -2.2358      2.00000
    269      -2.2260      2.00000
    270      -2.2165      2.00000
    271      -2.1741      2.00000
    272      -2.1463      2.00000
    273      -2.1234      2.00000
    274      -2.1016      2.00000
    275      -2.0667      2.00000
    276      -1.9463      2.00000
    277      -1.6333      2.00000
    278      -1.2354      2.00000
    279      -1.1880      2.00000
    280      -1.1068      2.00000
    281      -1.0815      2.00000
    282      -1.0213      2.00000
    283      -0.9639      2.00000
    284      -0.9454      2.00000
    285      -0.9229      2.00000
    286      -0.8655      2.00000
    287      -0.8475      2.00000
    288      -0.8165      2.00000
    289      -0.8093      2.00000
    290      -0.7871      2.00000
    291      -0.7662      2.00000
    292      -0.7354      2.00000
    293      -0.7210      2.00000
    294      -0.7086      2.00000
    295      -0.6931      2.00000
    296      -0.6815      2.00000
    297      -0.6436      2.00000
    298      -0.6199      2.00000
    299      -0.6184      2.00000
    300      -0.6042      2.00000
    301      -0.5765      2.00000
    302      -0.5648      2.00000
    303      -0.5553      2.00000
    304      -0.5287      2.00000
    305      -0.5250      2.00000
    306      -0.4884      2.00000
    307      -0.4692      2.00000
    308      -0.4652      2.00000
    309      -0.4574      2.00000
    310      -0.4308      2.00000
    311      -0.4113      2.00000
    312      -0.4026      2.00000
    313      -0.3673      2.00000
    314      -0.3632      2.00000
    315      -0.3508      2.00000
    316      -0.3332      2.00000
    317      -0.3230      2.00000
    318      -0.3150      2.00000
    319      -0.2975      2.00000
    320      -0.2785      2.00000
    321      -0.2751      2.00000
    322      -0.2442      2.00000
    323      -0.2416      2.00000
    324      -0.2384      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1551      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1314      2.00000
    332      -0.1152      2.00000
    333      -0.0723      2.00000
    334      -0.0591      2.00000
    335      -0.0352      2.00000
    336      -0.0210      2.00000
    337      -0.0041      2.00000
    338       0.0004      2.00000
    339       0.0270      2.00000
    340       0.0415      2.00000
    341       0.0627      2.00000
    342       0.0760      2.00000
    343       0.0887      2.00000
    344       0.1273      2.00000
    345       0.1580      2.00000
    346       0.1741      2.00000
    347       0.1778      2.00000
    348       0.2060      2.00000
    349       0.2235      2.00000
    350       0.2382      2.00000
    351       0.2544      2.00000
    352       0.2729      2.00000
    353       0.3017      2.00000
    354       0.3197      2.00000
    355       0.3305      2.00000
    356       0.3658      2.00000
    357       0.3917      2.00000
    358       0.4158      2.00000
    359       0.4391      2.00000
    360       0.4617      2.00000
    361       0.4830      2.00000
    362       0.5080      2.00000
    363       0.5321      2.00000
    364       0.5677      2.00000
    365       0.6234      2.00000
    366       0.6746      2.00000
    367       0.6852      2.00000
    368       0.7052      2.00000
    369       0.7087      2.00000
    370       0.7695      2.00000
    371       0.8242      2.00000
    372       0.8781      2.00000
    373       0.9256      2.00000
    374       0.9625      2.00000
    375       0.9926      2.00000
    376       1.0119      2.00000
    377       1.0446      2.00000
    378       1.0593      2.00000
    379       1.0797      2.00000
    380       1.0861      2.00000
    381       1.1163      2.00000
    382       1.1200      2.00000
    383       1.1369      2.00000
    384       1.1630      2.00000
    385       1.1870      2.00000
    386       1.1959      2.00000
    387       1.2153      2.00000
    388       1.2347      2.00000
    389       1.2570      2.00000
    390       1.2616      2.00000
    391       1.2735      2.00000
    392       1.2843      2.00000
    393       1.2910      2.00000
    394       1.3144      2.00000
    395       1.3270      2.00000
    396       1.3373      2.00000
    397       1.3572      2.00000
    398       1.3716      2.00000
    399       1.3968      2.00000
    400       1.3998      2.00000
    401       1.4080      2.00000
    402       1.4196      2.00000
    403       1.4319      2.00000
    404       1.4421      2.00000
    405       1.4622      2.00000
    406       1.4727      2.00000
    407       1.4769      2.00000
    408       1.4856      2.00000
    409       1.4952      2.00000
    410       1.5032      2.00000
    411       1.5435      2.00000
    412       1.5543      2.00000
    413       1.5720      2.00000
    414       1.5836      2.00000
    415       1.5984      2.00000
    416       1.6161      2.00000
    417       1.6271      2.00000
    418       1.6690      2.00000
    419       1.6773      2.00000
    420       1.7120      2.00000
    421       1.7279      2.00000
    422       1.7317      2.00000
    423       1.7434      2.00000
    424       1.7566      2.00000
    425       1.7723      2.00000
    426       1.7988      2.00000
    427       1.8283      2.00000
    428       1.8834      2.00000
    429       1.9163      2.00000
    430       1.9347      2.00000
    431       1.9964      2.00000
    432       2.0289      2.00000
    433       7.6416      0.00000
    434       7.9543      0.00000
    435       8.0707      0.00000
    436       8.1188      0.00000
    437       8.1635      0.00000
    438       8.1962      0.00000
    439       8.3057      0.00000
    440       8.3938      0.00000
    441       8.4005      0.00000
    442       8.4382      0.00000
    443       8.4686      0.00000
    444       8.4911      0.00000
    445       8.5246      0.00000
    446       8.5714      0.00000
    447       8.6097      0.00000
    448       8.6160      0.00000
    449       8.6474      0.00000
    450       8.7064      0.00000
    451       8.7372      0.00000
    452       8.7735      0.00000
    453       8.7864      0.00000
    454       8.8003      0.00000
    455       8.8142      0.00000
    456       8.8318      0.00000
    457       8.8551      0.00000
    458       8.9019      0.00000
    459       8.9147      0.00000
    460       8.9178      0.00000
    461       8.9471      0.00000
    462       8.9542      0.00000
    463       8.9778      0.00000
    464       8.9895      0.00000
    465       9.0286      0.00000
    466       9.0447      0.00000
    467       9.0701      0.00000
    468       9.0780      0.00000
    469       9.1029      0.00000
    470       9.1158      0.00000
    471       9.1248      0.00000
    472       9.1397      0.00000
    473       9.1600      0.00000
    474       9.1806      0.00000
    475       9.1941      0.00000
    476       9.2046      0.00000
    477       9.2389      0.00000
    478       9.2431      0.00000
    479       9.2551      0.00000
    480       9.2823      0.00000
    481       9.2861      0.00000
    482       9.2973      0.00000
    483       9.3152      0.00000
    484       9.3311      0.00000
    485       9.3390      0.00000
    486       9.3458      0.00000
    487       9.3596      0.00000
    488       9.3761      0.00000
    489       9.3837      0.00000
    490       9.4052      0.00000
    491       9.4271      0.00000
    492       9.4501      0.00000
    493       9.4591      0.00000
    494       9.4673      0.00000
    495       9.4833      0.00000
    496       9.5014      0.00000
    497       9.5150      0.00000
    498       9.5263      0.00000
    499       9.5431      0.00000
    500       9.5504      0.00000
    501       9.5713      0.00000
    502       9.5810      0.00000
    503       9.5865      0.00000
    504       9.5959      0.00000
    505       9.6132      0.00000
    506       9.6231      0.00000
    507       9.6415      0.00000
    508       9.6523      0.00000
    509       9.6533      0.00000
    510       9.6743      0.00000
    511       9.6841      0.00000
    512       9.6946      0.00000
    513       9.7138      0.00000
    514       9.7328      0.00000
    515       9.7563      0.00000
    516       9.7741      0.00000
    517       9.7900      0.00000
    518       9.7931      0.00000
    519       9.8018      0.00000
    520       9.8362      0.00000
    521       9.8524      0.00000
    522       9.8555      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2165      2.00000
      3     -36.1936      2.00000
      4     -36.1674      2.00000
      5     -36.1492      2.00000
      6     -36.0875      2.00000
      7     -36.0681      2.00000
      8     -36.0201      2.00000
      9     -35.9746      2.00000
     10     -35.9598      2.00000
     11     -35.9224      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8438      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6846      2.00000
     20     -35.6618      2.00000
     21     -35.6501      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4727      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6408      2.00000
     32     -18.5425      2.00000
     33     -18.5186      2.00000
     34     -18.4414      2.00000
     35     -18.3490      2.00000
     36     -18.3207      2.00000
     37     -18.2700      2.00000
     38     -18.2400      2.00000
     39     -18.2016      2.00000
     40     -18.1707      2.00000
     41     -18.1089      2.00000
     42     -18.0846      2.00000
     43     -18.0825      2.00000
     44     -18.0611      2.00000
     45     -18.0298      2.00000
     46     -18.0006      2.00000
     47     -17.9809      2.00000
     48     -17.9272      2.00000
     49     -17.8630      2.00000
     50     -17.6215      2.00000
     51     -17.5417      2.00000
     52     -17.5048      2.00000
     53     -17.4924      2.00000
     54     -17.4808      2.00000
     55     -17.4508      2.00000
     56     -17.3915      2.00000
     57     -17.3719      2.00000
     58     -17.3451      2.00000
     59     -17.3337      2.00000
     60     -17.3226      2.00000
     61     -17.3039      2.00000
     62     -17.2921      2.00000
     63     -17.2796      2.00000
     64     -17.2685      2.00000
     65     -17.2445      2.00000
     66     -17.2361      2.00000
     67     -17.2136      2.00000
     68     -17.2084      2.00000
     69     -17.1947      2.00000
     70     -17.1718      2.00000
     71     -17.1656      2.00000
     72     -17.1441      2.00000
     73     -17.1346      2.00000
     74     -17.1263      2.00000
     75     -17.1129      2.00000
     76     -17.1125      2.00000
     77     -17.0977      2.00000
     78     -17.0780      2.00000
     79     -17.0733      2.00000
     80     -17.0605      2.00000
     81     -17.0527      2.00000
     82     -17.0399      2.00000
     83     -17.0367      2.00000
     84     -17.0180      2.00000
     85     -17.0105      2.00000
     86     -16.9927      2.00000
     87     -16.9853      2.00000
     88     -16.9769      2.00000
     89     -16.9687      2.00000
     90     -16.9621      2.00000
     91     -16.9584      2.00000
     92     -16.9453      2.00000
     93     -16.9401      2.00000
     94     -16.9234      2.00000
     95     -16.9096      2.00000
     96     -16.9005      2.00000
     97     -16.8882      2.00000
     98     -16.8840      2.00000
     99     -16.8721      2.00000
    100     -16.8625      2.00000
    101     -16.8508      2.00000
    102     -16.8439      2.00000
    103     -16.8321      2.00000
    104     -16.8265      2.00000
    105     -16.8205      2.00000
    106     -16.8147      2.00000
    107     -16.7874      2.00000
    108     -16.7746      2.00000
    109     -16.7653      2.00000
    110     -16.7570      2.00000
    111     -16.7456      2.00000
    112     -16.7435      2.00000
    113     -16.7301      2.00000
    114     -16.7221      2.00000
    115     -16.7169      2.00000
    116     -16.7142      2.00000
    117     -16.7087      2.00000
    118     -16.6892      2.00000
    119     -16.6705      2.00000
    120     -16.6418      2.00000
    121     -16.6400      2.00000
    122     -16.6312      2.00000
    123     -16.6173      2.00000
    124     -16.6082      2.00000
    125     -16.5992      2.00000
    126     -16.5878      2.00000
    127     -16.5863      2.00000
    128     -16.5753      2.00000
    129     -16.5533      2.00000
    130     -16.5492      2.00000
    131     -16.5403      2.00000
    132     -16.5174      2.00000
    133     -16.4876      2.00000
    134     -16.4691      2.00000
    135     -16.4486      2.00000
    136     -16.4127      2.00000
    137     -16.3993      2.00000
    138     -16.3809      2.00000
    139     -16.3574      2.00000
    140     -15.7551      2.00000
    141     -15.6757      2.00000
    142     -15.6388      2.00000
    143     -15.5994      2.00000
    144     -15.5560      2.00000
    145     -15.5079      2.00000
    146     -15.4931      2.00000
    147     -15.4832      2.00000
    148     -15.4575      2.00000
    149     -15.4372      2.00000
    150     -15.4044      2.00000
    151     -15.3798      2.00000
    152     -15.3612      2.00000
    153     -15.3484      2.00000
    154     -15.3432      2.00000
    155     -15.3370      2.00000
    156     -15.3153      2.00000
    157     -15.2887      2.00000
    158     -15.2709      2.00000
    159     -15.2598      2.00000
    160     -15.2435      2.00000
    161     -15.2274      2.00000
    162     -15.2137      2.00000
    163     -15.1935      2.00000
    164     -15.1911      2.00000
    165     -15.1862      2.00000
    166     -15.1592      2.00000
    167     -15.1487      2.00000
    168     -15.1451      2.00000
    169     -15.1345      2.00000
    170     -15.1236      2.00000
    171     -15.0969      2.00000
    172     -15.0855      2.00000
    173     -15.0733      2.00000
    174     -15.0617      2.00000
    175     -15.0559      2.00000
    176     -15.0540      2.00000
    177     -15.0212      2.00000
    178     -15.0165      2.00000
    179     -15.0112      2.00000
    180     -14.9771      2.00000
    181     -14.9720      2.00000
    182     -14.9523      2.00000
    183     -14.9380      2.00000
    184     -14.9274      2.00000
    185     -14.9003      2.00000
    186     -14.8968      2.00000
    187     -14.8846      2.00000
    188     -14.8644      2.00000
    189     -14.8425      2.00000
    190     -14.8395      2.00000
    191     -14.8056      2.00000
    192     -14.7805      2.00000
    193     -14.7733      2.00000
    194     -14.7469      2.00000
    195     -14.6418      2.00000
    196     -14.6321      2.00000
    197     -14.5256      2.00000
    198     -14.4746      2.00000
    199      -6.1784      2.00000
    200      -5.3937      2.00000
    201      -5.2690      2.00000
    202      -5.1751      2.00000
    203      -5.1446      2.00000
    204      -5.0432      2.00000
    205      -5.0165      2.00000
    206      -5.0056      2.00000
    207      -4.9494      2.00000
    208      -4.9211      2.00000
    209      -4.9071      2.00000
    210      -4.8219      2.00000
    211      -4.7952      2.00000
    212      -4.7915      2.00000
    213      -4.7080      2.00000
    214      -4.6908      2.00000
    215      -4.6644      2.00000
    216      -4.6153      2.00000
    217      -4.5483      2.00000
    218      -3.5225      2.00000
    219      -3.3811      2.00000
    220      -3.3029      2.00000
    221      -3.2561      2.00000
    222      -3.1819      2.00000
    223      -3.1509      2.00000
    224      -3.1117      2.00000
    225      -3.0910      2.00000
    226      -3.0671      2.00000
    227      -3.0358      2.00000
    228      -3.0127      2.00000
    229      -2.9978      2.00000
    230      -2.9836      2.00000
    231      -2.9781      2.00000
    232      -2.9504      2.00000
    233      -2.9264      2.00000
    234      -2.8768      2.00000
    235      -2.8609      2.00000
    236      -2.8173      2.00000
    237      -2.8075      2.00000
    238      -2.7734      2.00000
    239      -2.7598      2.00000
    240      -2.7545      2.00000
    241      -2.7412      2.00000
    242      -2.7289      2.00000
    243      -2.7228      2.00000
    244      -2.6940      2.00000
    245      -2.6850      2.00000
    246      -2.6790      2.00000
    247      -2.6512      2.00000
    248      -2.6401      2.00000
    249      -2.6230      2.00000
    250      -2.5932      2.00000
    251      -2.5888      2.00000
    252      -2.5812      2.00000
    253      -2.5509      2.00000
    254      -2.5315      2.00000
    255      -2.5264      2.00000
    256      -2.5129      2.00000
    257      -2.4881      2.00000
    258      -2.4495      2.00000
    259      -2.4292      2.00000
    260      -2.4229      2.00000
    261      -2.4052      2.00000
    262      -2.3854      2.00000
    263      -2.3654      2.00000
    264      -2.3357      2.00000
    265      -2.3237      2.00000
    266      -2.2853      2.00000
    267      -2.2737      2.00000
    268      -2.2455      2.00000
    269      -2.2211      2.00000
    270      -2.2167      2.00000
    271      -2.1787      2.00000
    272      -2.1463      2.00000
    273      -2.1267      2.00000
    274      -2.0970      2.00000
    275      -2.0624      2.00000
    276      -1.9479      2.00000
    277      -1.6329      2.00000
    278      -1.3532      2.00000
    279      -1.2036      2.00000
    280      -1.0923      2.00000
    281      -1.0441      2.00000
    282      -1.0132      2.00000
    283      -0.9826      2.00000
    284      -0.9359      2.00000
    285      -0.9135      2.00000
    286      -0.8552      2.00000
    287      -0.8269      2.00000
    288      -0.8196      2.00000
    289      -0.7927      2.00000
    290      -0.7738      2.00000
    291      -0.7540      2.00000
    292      -0.7386      2.00000
    293      -0.7252      2.00000
    294      -0.7023      2.00000
    295      -0.6836      2.00000
    296      -0.6693      2.00000
    297      -0.6460      2.00000
    298      -0.6410      2.00000
    299      -0.6205      2.00000
    300      -0.6028      2.00000
    301      -0.5988      2.00000
    302      -0.5817      2.00000
    303      -0.5536      2.00000
    304      -0.5354      2.00000
    305      -0.5067      2.00000
    306      -0.4943      2.00000
    307      -0.4707      2.00000
    308      -0.4580      2.00000
    309      -0.4448      2.00000
    310      -0.4395      2.00000
    311      -0.4042      2.00000
    312      -0.3903      2.00000
    313      -0.3644      2.00000
    314      -0.3509      2.00000
    315      -0.3467      2.00000
    316      -0.3294      2.00000
    317      -0.3186      2.00000
    318      -0.3132      2.00000
    319      -0.2997      2.00000
    320      -0.2850      2.00000
    321      -0.2634      2.00000
    322      -0.2472      2.00000
    323      -0.2343      2.00000
    324      -0.2222      2.00000
    325      -0.2182      2.00000
    326      -0.1944      2.00000
    327      -0.1781      2.00000
    328      -0.1609      2.00000
    329      -0.1390      2.00000
    330      -0.1339      2.00000
    331      -0.1204      2.00000
    332      -0.1022      2.00000
    333      -0.0878      2.00000
    334      -0.0680      2.00000
    335      -0.0396      2.00000
    336      -0.0211      2.00000
    337      -0.0120      2.00000
    338       0.0027      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0618      2.00000
    342       0.0917      2.00000
    343       0.0990      2.00000
    344       0.1228      2.00000
    345       0.1468      2.00000
    346       0.1811      2.00000
    347       0.1908      2.00000
    348       0.2009      2.00000
    349       0.2164      2.00000
    350       0.2384      2.00000
    351       0.2459      2.00000
    352       0.2742      2.00000
    353       0.2978      2.00000
    354       0.3240      2.00000
    355       0.3303      2.00000
    356       0.3708      2.00000
    357       0.3900      2.00000
    358       0.4185      2.00000
    359       0.4356      2.00000
    360       0.4653      2.00000
    361       0.4833      2.00000
    362       0.5102      2.00000
    363       0.5313      2.00000
    364       0.5653      2.00000
    365       0.6223      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7038      2.00000
    369       0.7169      2.00000
    370       0.7934      2.00000
    371       0.8495      2.00000
    372       0.8879      2.00000
    373       0.9199      2.00000
    374       0.9353      2.00000
    375       0.9705      2.00000
    376       1.0030      2.00000
    377       1.0524      2.00000
    378       1.0739      2.00000
    379       1.0885      2.00000
    380       1.0952      2.00000
    381       1.0966      2.00000
    382       1.1132      2.00000
    383       1.1206      2.00000
    384       1.1459      2.00000
    385       1.1890      2.00000
    386       1.1942      2.00000
    387       1.2176      2.00000
    388       1.2285      2.00000
    389       1.2387      2.00000
    390       1.2675      2.00000
    391       1.2739      2.00000
    392       1.2873      2.00000
    393       1.3062      2.00000
    394       1.3223      2.00000
    395       1.3261      2.00000
    396       1.3285      2.00000
    397       1.3451      2.00000
    398       1.3614      2.00000
    399       1.3861      2.00000
    400       1.3962      2.00000
    401       1.4061      2.00000
    402       1.4098      2.00000
    403       1.4352      2.00000
    404       1.4422      2.00000
    405       1.4672      2.00000
    406       1.4742      2.00000
    407       1.4822      2.00000
    408       1.4857      2.00000
    409       1.5071      2.00000
    410       1.5149      2.00000
    411       1.5558      2.00000
    412       1.5639      2.00000
    413       1.5744      2.00000
    414       1.5856      2.00000
    415       1.5953      2.00000
    416       1.6182      2.00000
    417       1.6280      2.00000
    418       1.6458      2.00000
    419       1.6786      2.00000
    420       1.7073      2.00000
    421       1.7168      2.00000
    422       1.7299      2.00000
    423       1.7477      2.00000
    424       1.7622      2.00000
    425       1.7719      2.00000
    426       1.7973      2.00000
    427       1.8236      2.00000
    428       1.8882      2.00000
    429       1.9193      2.00000
    430       1.9348      2.00000
    431       1.9965      2.00000
    432       2.0257      2.00000
    433       7.5818      0.00000
    434       7.9549      0.00000
    435       8.0350      0.00000
    436       8.1151      0.00000
    437       8.1501      0.00000
    438       8.1750      0.00000
    439       8.3368      0.00000
    440       8.3602      0.00000
    441       8.4091      0.00000
    442       8.4265      0.00000
    443       8.4918      0.00000
    444       8.5116      0.00000
    445       8.5321      0.00000
    446       8.5780      0.00000
    447       8.6363      0.00000
    448       8.6474      0.00000
    449       8.6660      0.00000
    450       8.6711      0.00000
    451       8.7371      0.00000
    452       8.7513      0.00000
    453       8.7642      0.00000
    454       8.8000      0.00000
    455       8.8235      0.00000
    456       8.8276      0.00000
    457       8.8494      0.00000
    458       8.8727      0.00000
    459       8.9176      0.00000
    460       8.9257      0.00000
    461       8.9523      0.00000
    462       8.9757      0.00000
    463       8.9859      0.00000
    464       9.0048      0.00000
    465       9.0243      0.00000
    466       9.0449      0.00000
    467       9.0622      0.00000
    468       9.0945      0.00000
    469       9.0974      0.00000
    470       9.1226      0.00000
    471       9.1420      0.00000
    472       9.1610      0.00000
    473       9.1727      0.00000
    474       9.1865      0.00000
    475       9.1956      0.00000
    476       9.2182      0.00000
    477       9.2305      0.00000
    478       9.2435      0.00000
    479       9.2656      0.00000
    480       9.2802      0.00000
    481       9.2884      0.00000
    482       9.2964      0.00000
    483       9.3056      0.00000
    484       9.3197      0.00000
    485       9.3311      0.00000
    486       9.3555      0.00000
    487       9.3701      0.00000
    488       9.3763      0.00000
    489       9.4017      0.00000
    490       9.4240      0.00000
    491       9.4275      0.00000
    492       9.4337      0.00000
    493       9.4493      0.00000
    494       9.4667      0.00000
    495       9.4846      0.00000
    496       9.5012      0.00000
    497       9.5226      0.00000
    498       9.5348      0.00000
    499       9.5492      0.00000
    500       9.5633      0.00000
    501       9.5661      0.00000
    502       9.5728      0.00000
    503       9.5872      0.00000
    504       9.6097      0.00000
    505       9.6140      0.00000
    506       9.6340      0.00000
    507       9.6562      0.00000
    508       9.6644      0.00000
    509       9.6738      0.00000
    510       9.6813      0.00000
    511       9.7003      0.00000
    512       9.7195      0.00000
    513       9.7310      0.00000
    514       9.7427      0.00000
    515       9.7461      0.00000
    516       9.7640      0.00000
    517       9.7748      0.00000
    518       9.8030      0.00000
    519       9.8161      0.00000
    520       9.8361      0.00000
    521       9.8486      0.00000
    522       9.8511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.084   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.084   0.026  -8.592  -0.053  -0.035  10.339   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.275
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.035
  0.083  -0.105  -0.035  10.339   0.070   0.047 -12.291  -0.095
  0.054  -0.069  -0.026   0.070  10.275   0.035  -0.095 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16965.08669-16736.31330-15833.45387    30.36128    25.31409     7.02754
  Hartree  5547.20661  5651.18992  6121.72333    10.90150    19.66919     6.88891
  E(xc)   -4053.92492 -4053.09974 -4048.89418     0.22339     0.14009     0.03540
  Local   -1858.95076 -2162.20217 -3502.68366   -30.01070   -47.08766   -14.65275
  n-local -2182.67738 -2181.12353 -2199.55714     1.05772     0.20639     0.30308
  augment  1164.26804  1162.41864  1166.42172    -0.90123     0.19002     0.02082
  Kinetic 15136.69079 15103.49308 15082.69596   -16.15405     1.56665     0.04349
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.57082   -51.73363   -49.84435    -4.52209    -0.00122    -0.33350
  in kB     -47.49610   -50.58892   -48.74144    -4.42203    -0.00119    -0.32612
  external pressure =      -48.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.422E+01 0.101E+03   -.112E+03 0.524E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.196E-04 0.150E-03 0.481E-04
   0.102E+03 0.284E+01 0.106E+03   -.122E+03 0.436E+01 -.133E+03   0.196E+02 -.720E+01 0.267E+02   0.628E-04 0.643E-04 -.129E-03
   0.105E+03 0.713E+01 0.900E+02   -.122E+03 0.252E+01 -.116E+03   0.170E+02 -.966E+01 0.264E+02   0.397E-04 0.145E-03 0.705E-04
   -.912E+02 0.145E+01 -.960E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.103E-03 0.152E-03 0.395E-05
   -.109E+03 -.727E+01 -.111E+03   0.126E+03 -.132E+01 0.139E+03   -.177E+02 0.860E+01 -.282E+02   0.854E-04 0.286E-04 0.736E-05
   -.875E+02 -.141E+01 -.101E+03   0.104E+03 -.916E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   0.398E-04 0.126E-03 0.492E-04
   -.510E+02 0.790E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.691E+00 0.200E+02 0.267E+02   -.627E-04 -.405E-05 0.268E-04
   -.650E+02 0.862E+02 0.102E+03   0.684E+02 -.107E+03 -.129E+03   -.345E+01 0.210E+02 0.267E+02   -.182E-03 -.368E-04 -.582E-04
   -.674E+02 0.898E+02 0.816E+02   0.675E+02 -.111E+03 -.106E+03   -.650E-01 0.208E+02 0.248E+02   -.134E-03 -.669E-04 0.758E-04
   0.461E+02 -.773E+02 -.889E+02   -.445E+02 0.969E+02 0.115E+03   -.158E+01 -.196E+02 -.260E+02   -.204E-03 -.231E-04 0.641E-04
   0.710E+02 -.910E+02 -.110E+03   -.740E+02 0.112E+03 0.137E+03   0.304E+01 -.208E+02 -.272E+02   -.153E-03 0.116E-05 -.669E-04
   0.452E+02 -.762E+02 -.100E+03   -.444E+02 0.960E+02 0.127E+03   -.819E+00 -.198E+02 -.273E+02   -.967E-04 0.208E-04 0.689E-04
   -.424E+02 -.834E+02 0.100E+03   0.592E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.759E-04 -.640E-04 0.455E-04
   -.443E+02 -.902E+02 0.102E+03   0.618E+02 0.102E+03 -.129E+03   -.175E+02 -.116E+02 0.268E+02   0.130E-03 -.177E-03 0.949E-05
   -.508E+02 -.923E+02 0.972E+02   0.683E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   0.387E-04 -.111E-03 0.153E-04
   0.429E+02 0.754E+02 -.102E+03   -.603E+02 -.836E+02 0.129E+03   0.173E+02 0.824E+01 -.268E+02   0.977E-04 -.110E-03 0.148E-04
   0.568E+02 0.867E+02 -.118E+03   -.727E+02 -.998E+02 0.143E+03   0.159E+02 0.130E+02 -.248E+02   0.951E-04 -.132E-03 -.140E-04
   0.419E+02 0.774E+02 -.102E+03   -.592E+02 -.871E+02 0.129E+03   0.173E+02 0.964E+01 -.274E+02   0.623E-04 -.952E-04 0.313E-04
   -.926E+02 -.366E+01 0.101E+03   0.110E+03 -.567E+01 -.129E+03   -.176E+02 0.933E+01 0.273E+02   0.516E-04 0.159E-03 0.575E-04
   -.883E+02 0.652E+01 0.968E+02   0.106E+03 -.167E+02 -.125E+03   -.173E+02 0.101E+02 0.282E+02   -.592E-05 0.211E-04 -.288E-03
   -.917E+02 -.166E+01 0.101E+03   0.109E+03 -.794E+01 -.128E+03   -.175E+02 0.960E+01 0.263E+02   0.625E-04 0.137E-03 0.181E-03
   0.874E+02 -.120E+01 -.101E+03   -.104E+03 0.119E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.638E-04 0.162E-03 0.565E-04
   0.853E+02 -.390E+01 -.929E+02   -.100E+03 0.154E+02 0.120E+03   0.150E+02 -.115E+02 -.273E+02   0.113E-03 0.596E-04 -.206E-03
   0.876E+02 0.273E+00 -.991E+02   -.105E+03 0.104E+02 0.127E+03   0.173E+02 -.106E+02 -.279E+02   0.332E-04 0.129E-03 0.165E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.494E+00 -.200E+02 0.273E+02   -.116E-03 0.280E-05 0.425E-04
   0.514E+02 -.730E+02 0.926E+02   -.513E+02 0.922E+02 -.121E+03   -.176E+00 -.192E+02 0.284E+02   -.133E-03 -.131E-03 -.267E-03
   0.469E+02 -.766E+02 0.105E+03   -.471E+02 0.961E+02 -.131E+03   0.157E+00 -.195E+02 0.267E+02   -.100E-03 0.126E-04 0.170E-03
   -.438E+02 0.749E+02 -.101E+03   0.425E+02 -.942E+02 0.128E+03   0.129E+01 0.193E+02 -.271E+02   -.140E-03 0.136E-04 0.492E-04
   -.507E+02 0.762E+02 -.843E+02   0.486E+02 -.950E+02 0.111E+03   0.213E+01 0.189E+02 -.262E+02   -.227E-03 -.131E-04 -.289E-03
   -.452E+02 0.699E+02 -.992E+02   0.444E+02 -.892E+02 0.128E+03   0.740E+00 0.193E+02 -.285E+02   -.109E-03 0.456E-04 0.168E-03
   0.399E+02 0.826E+02 0.103E+03   -.567E+02 -.936E+02 -.130E+03   0.168E+02 0.110E+02 0.273E+02   0.118E-03 -.101E-03 -.199E-04
   0.511E+02 0.569E+02 0.909E+02   -.685E+02 -.613E+02 -.120E+03   0.174E+02 0.440E+01 0.289E+02   0.667E-04 -.612E-04 -.348E-03
   0.426E+02 0.786E+02 0.106E+03   -.594E+02 -.882E+02 -.133E+03   0.168E+02 0.958E+01 0.267E+02   0.335E-04 -.101E-03 0.209E-03
   -.430E+02 -.753E+02 -.101E+03   0.605E+02 0.839E+02 0.128E+03   -.175E+02 -.862E+01 -.271E+02   0.109E-03 -.108E-03 0.103E-03
   -.468E+02 -.607E+02 -.107E+03   0.634E+02 0.682E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.161E-03 0.164E-04 -.293E-03
   -.405E+02 -.730E+02 -.983E+02   0.581E+02 0.807E+02 0.127E+03   -.176E+02 -.774E+01 -.284E+02   0.797E-04 -.847E-04 0.191E-03
   -.655E+02 -.238E+02 0.756E+00   0.913E+02 0.429E+02 -.667E+00   -.258E+02 -.191E+02 -.891E-01   -.299E-04 -.796E-04 0.104E-04
   -.671E+02 -.232E+02 0.242E+01   0.927E+02 0.436E+02 -.199E+01   -.256E+02 -.203E+02 -.436E+00   -.123E-03 0.683E-04 -.127E-03
   -.743E+02 -.193E+02 0.984E+01   0.100E+03 0.374E+02 -.104E+02   -.262E+02 -.181E+02 0.523E+00   0.254E-04 -.686E-04 0.200E-03
   0.666E+02 0.234E+02 0.260E+01   -.926E+02 -.420E+02 -.267E+01   0.260E+02 0.187E+02 0.740E-01   -.435E-04 -.329E-04 0.756E-04
   0.783E+02 0.171E+02 -.266E+01   -.102E+03 -.384E+02 0.228E+01   0.240E+02 0.213E+02 0.380E+00   -.122E-03 -.410E-04 -.243E-03
   0.615E+02 0.239E+02 -.349E+00   -.872E+02 -.431E+02 0.724E+00   0.257E+02 0.192E+02 -.375E+00   -.385E-04 -.863E-04 0.110E-03
   0.521E+02 -.409E+02 -.116E+01   -.816E+02 0.536E+02 0.131E+01   0.295E+02 -.127E+02 -.148E+00   0.749E-04 -.183E-04 0.369E-04
   0.534E+02 -.387E+02 0.225E+01   -.833E+02 0.514E+02 -.254E+01   0.299E+02 -.126E+02 0.289E+00   0.886E-04 0.971E-04 -.157E-03
   0.515E+02 -.414E+02 -.157E+00   -.805E+02 0.551E+02 0.106E+01   0.290E+02 -.137E+02 -.905E+00   -.184E-05 0.314E-04 0.148E-03
   -.512E+02 0.450E+02 0.143E+01   0.804E+02 -.579E+02 -.197E+01   -.291E+02 0.129E+02 0.541E+00   0.147E-03 0.434E-04 0.153E-04
   -.558E+02 0.224E+02 -.810E+01   0.861E+02 -.340E+02 0.803E+01   -.303E+02 0.116E+02 0.633E-01   0.150E-03 -.231E-05 -.158E-03
   -.517E+02 0.437E+02 0.166E+01   0.812E+02 -.563E+02 -.156E+01   -.295E+02 0.126E+02 -.920E-01   0.545E-04 -.260E-04 0.111E-03
   0.108E+02 0.665E+02 0.232E+00   -.702E+01 -.984E+02 -.137E+00   -.378E+01 0.319E+02 -.946E-01   -.159E-04 0.103E-03 0.350E-04
   -.597E+01 0.659E+02 -.512E+01   0.114E+02 -.982E+02 0.606E+01   -.544E+01 0.323E+02 -.939E+00   -.644E-04 0.137E-03 -.158E-03
   0.178E+02 0.700E+02 -.431E+01   -.146E+02 -.102E+03 0.535E+01   -.316E+01 0.317E+02 -.104E+01   -.366E-04 0.208E-04 0.167E-03
   -.924E+01 -.682E+02 -.191E+01   0.560E+01 0.100E+03 0.203E+01   0.364E+01 -.319E+02 -.111E+00   -.246E-04 0.725E-04 0.630E-04
   0.125E+02 -.575E+02 -.324E+01   -.192E+02 0.889E+02 0.282E+01   0.675E+01 -.313E+02 0.422E+00   -.777E-04 0.151E-03 -.213E-03
   -.946E+01 -.669E+02 0.346E+01   0.559E+01 0.988E+02 -.350E+01   0.387E+01 -.319E+02 0.339E-01   -.321E-05 0.963E-04 0.115E-03
   -.858E+02 0.131E+02 0.223E+01   0.114E+03 0.175E+01 -.291E+01   -.285E+02 -.148E+02 0.671E+00   0.239E-06 0.183E-03 0.673E-04
   -.786E+02 0.675E+01 0.194E+02   0.106E+03 0.896E+01 -.227E+02   -.275E+02 -.157E+02 0.324E+01   0.136E-04 0.163E-03 -.156E-03
   -.874E+02 0.124E+02 -.358E+01   0.116E+03 0.236E+01 0.363E+01   -.289E+02 -.148E+02 -.449E-01   -.155E-04 0.137E-03 0.134E-03
   0.840E+02 -.137E+02 0.262E+01   -.112E+03 -.119E+01 -.331E+01   0.285E+02 0.149E+02 0.697E+00   -.173E-04 0.203E-03 0.520E-04
   0.703E+02 0.678E+01 -.450E+00   -.971E+02 -.233E+02 0.395E+00   0.268E+02 0.165E+02 0.577E-01   -.804E-04 0.968E-04 -.147E-03
   0.854E+02 -.127E+02 0.710E+01   -.114E+03 -.211E+01 -.792E+01   0.283E+02 0.149E+02 0.819E+00   -.437E-05 0.137E-03 0.124E-03
   0.321E+02 -.810E+02 0.460E+01   -.591E+02 0.982E+02 -.554E+01   0.270E+02 -.172E+02 0.941E+00   -.935E-04 -.968E-04 0.669E-04
   0.416E+02 -.734E+02 0.890E+01   -.693E+02 0.899E+02 -.114E+02   0.277E+02 -.165E+02 0.247E+01   -.133E-03 -.526E-04 -.171E-03
   0.324E+02 -.847E+02 0.563E+01   -.596E+02 0.103E+03 -.658E+01   0.273E+02 -.178E+02 0.944E+00   -.142E-03 -.895E-04 0.125E-03
   -.350E+02 0.834E+02 0.194E+01   0.622E+02 -.101E+03 -.243E+01   -.272E+02 0.176E+02 0.488E+00   -.133E-03 -.846E-04 0.302E-04
   -.568E+02 0.579E+02 -.199E+02   0.850E+02 -.718E+02 0.218E+02   -.282E+02 0.139E+02 -.196E+01   -.164E-03 -.311E-04 -.118E-03
   -.316E+02 0.807E+02 0.248E+01   0.586E+02 -.979E+02 -.258E+01   -.270E+02 0.173E+02 0.984E-01   -.567E-04 -.130E-03 0.117E-03
   0.557E+02 0.674E+02 0.240E+01   -.572E+02 -.995E+02 -.322E+01   0.142E+01 0.321E+02 0.823E+00   0.117E-03 -.540E-04 0.737E-04
   0.574E+02 0.685E+02 0.957E+01   -.594E+02 -.100E+03 -.108E+02   0.194E+01 0.320E+02 0.120E+01   0.262E-03 0.282E-04 -.161E-03
   0.628E+02 0.686E+02 0.102E+02   -.651E+02 -.101E+03 -.117E+02   0.223E+01 0.321E+02 0.158E+01   0.820E-04 -.681E-04 0.924E-04
   -.547E+02 -.672E+02 0.492E+01   0.561E+02 0.992E+02 -.614E+01   -.147E+01 -.320E+02 0.121E+01   0.206E-03 0.157E-04 -.160E-05
   -.450E+02 -.622E+02 -.323E+02   0.457E+02 0.937E+02 0.389E+02   -.759E+00 -.315E+02 -.658E+01   0.179E-03 -.778E-04 -.332E-04
   -.532E+02 -.672E+02 0.103E+01   0.546E+02 0.992E+02 -.909E+00   -.135E+01 -.320E+02 -.125E+00   0.775E-04 -.796E-04 0.122E-03
   -.170E+00 0.187E+00 0.303E+02   0.132E+00 -.686E-01 -.632E+02   0.388E-01 -.117E+00 0.329E+02   0.192E-04 0.403E-04 0.101E-04
   -.215E+02 -.455E+02 0.326E+02   0.329E+02 0.717E+02 -.477E+02   -.114E+02 -.263E+02 0.151E+02   -.205E-03 -.474E-03 -.535E-04
   -.120E+00 0.165E+01 0.490E+02   -.385E+00 -.217E+01 -.814E+02   0.505E+00 0.517E+00 0.324E+02   -.637E-05 0.296E-04 0.205E-03
   0.278E-01 -.237E+01 0.225E+02   0.348E+00 0.346E+01 -.554E+02   -.375E+00 -.109E+01 0.330E+02   0.209E-04 -.548E-04 0.241E-03
   0.296E+02 0.664E+02 -.517E+02   -.415E+02 -.950E+02 0.662E+02   0.118E+02 0.286E+02 -.144E+02   -.806E-04 -.166E-03 -.329E-03
   0.270E-02 0.271E+00 0.301E+02   -.272E+00 -.553E+00 -.628E+02   0.269E+00 0.283E+00 0.328E+02   0.812E-06 0.642E-04 0.498E-04
   0.106E+03 0.452E+02 0.273E+01   -.104E+03 -.460E+02 -.275E+01   -.194E+01 0.818E+00 0.165E-01   0.133E-03 -.549E-04 0.321E-04
   0.114E+03 0.629E+02 0.134E+02   -.112E+03 -.622E+02 -.136E+02   -.273E+01 -.743E+00 0.244E+00   0.196E-03 -.158E-03 -.279E-03
   0.115E+03 0.342E+02 0.428E+02   -.113E+03 -.355E+02 -.412E+02   -.191E+01 0.133E+01 -.159E+01   0.141E-03 -.568E-04 0.317E-03
   -.106E+03 -.447E+02 -.313E+01   0.104E+03 0.455E+02 0.276E+01   0.189E+01 -.837E+00 0.372E+00   0.243E-03 -.147E-03 0.154E-03
   -.123E+03 -.583E+02 -.816E+01   0.120E+03 0.576E+02 0.920E+01   0.304E+01 0.735E+00 -.104E+01   0.121E-03 -.183E-03 -.419E-03
   -.107E+03 -.484E+02 0.111E+02   0.105E+03 0.491E+02 -.107E+02   0.200E+01 -.730E+00 -.446E+00   0.118E-03 -.194E-04 0.197E-03
   -.966E+02 0.703E+02 0.314E+01   0.963E+02 -.682E+02 -.316E+01   0.331E+00 -.211E+01 0.162E-01   0.122E-04 0.186E-03 0.625E-04
   -.100E+03 0.604E+02 0.532E+01   0.994E+02 -.584E+02 -.605E+01   0.100E+01 -.196E+01 0.740E+00   -.405E-04 0.129E-03 -.169E-03
   -.102E+03 0.710E+02 0.265E+02   0.102E+03 -.690E+02 -.256E+02   0.826E-02 -.201E+01 -.955E+00   0.360E-05 0.175E-03 0.304E-03
   0.931E+02 -.757E+02 -.324E+01   -.928E+02 0.736E+02 0.282E+01   -.260E+00 0.215E+01 0.423E+00   0.260E-04 0.183E-03 0.587E-04
   0.110E+03 -.478E+02 -.172E+02   -.108E+03 0.458E+02 0.173E+02   -.224E+01 0.206E+01 -.142E+00   0.417E-04 0.121E-03 -.352E-03
   0.929E+02 -.688E+02 0.116E+02   -.925E+02 0.667E+02 -.112E+02   -.350E+00 0.207E+01 -.420E+00   -.466E-04 0.187E-03 0.180E-03
   -.102E+02 -.118E+03 0.389E+01   0.863E+01 0.117E+03 -.389E+01   0.160E+01 0.132E+01 0.495E-02   -.134E-03 -.570E-04 0.976E-04
   0.203E+02 -.115E+03 -.190E+01   -.207E+02 0.113E+03 0.110E+01   0.325E+00 0.215E+01 0.800E+00   -.169E-03 -.232E-03 -.245E-03
   -.143E+02 -.123E+03 0.287E+02   0.124E+02 0.122E+03 -.279E+02   0.184E+01 0.119E+01 -.742E+00   -.169E-03 -.626E-04 0.284E-03
   0.107E+02 0.118E+03 -.678E+01   -.901E+01 -.116E+03 0.630E+01   -.167E+01 -.137E+01 0.482E+00   -.227E-03 -.968E-04 0.213E-04
   -.544E+02 0.105E+03 -.104E+02   0.535E+02 -.102E+03 0.109E+02   0.933E+00 -.260E+01 -.502E+00   -.300E-03 -.827E-04 -.298E-03
   0.117E+02 0.115E+03 0.120E+02   -.101E+02 -.114E+03 -.115E+02   -.160E+01 -.138E+01 -.488E+00   -.642E-04 -.533E-04 0.149E-03
   -.744E+01 0.333E+01 -.553E+02   0.755E+01 -.335E+01 0.550E+02   -.112E+00 0.225E-01 0.295E+00   -.394E-04 0.121E-03 -.961E-04
   0.130E+01 0.205E+02 -.463E+02   -.104E+01 -.205E+02 0.467E+02   -.258E+00 -.861E-03 -.405E+00   0.299E-04 0.185E-04 0.791E-05
   0.140E+00 0.340E+01 -.490E+02   -.909E-01 -.333E+01 0.492E+02   -.486E-01 -.703E-01 -.286E+00   0.462E-05 -.627E-04 0.638E-04
   0.110E+02 0.738E+01 0.443E+02   -.109E+02 -.714E+01 -.449E+02   -.142E+00 -.240E+00 0.590E+00   0.217E-04 0.129E-03 -.124E-03
   0.914E+01 -.139E+02 0.518E+02   -.942E+01 0.138E+02 -.511E+02   0.275E+00 0.723E-01 -.714E+00   -.876E-04 0.411E-04 -.109E-03
   0.108E+01 -.581E+00 0.547E+02   -.104E+01 0.558E+00 -.547E+02   -.453E-01 0.241E-01 0.245E-01   -.561E-05 -.281E-04 0.124E-03
   0.371E+01 -.114E+00 -.621E+02   -.361E+01 0.864E-01 0.618E+02   -.937E-01 0.282E-01 0.324E+00   0.352E-05 0.204E-04 0.217E-03
   0.694E+01 -.190E+02 -.558E+02   -.741E+01 0.188E+02 0.556E+02   0.466E+00 0.199E+00 0.254E+00   0.385E-04 0.524E-04 -.410E-03
   0.223E+01 0.424E+01 -.302E+02   -.212E+01 -.410E+01 0.313E+02   -.111E+00 -.132E+00 -.109E+01   0.226E-04 -.421E-04 0.301E-03
   -.610E+01 0.204E+01 0.438E+02   0.604E+01 -.203E+01 -.444E+02   0.667E-01 -.258E-02 0.564E+00   0.206E-06 -.112E-04 0.654E-04
   -.136E+02 -.829E+01 0.246E+02   0.134E+02 0.772E+01 -.258E+02   0.230E+00 0.568E+00 0.115E+01   -.558E-04 0.192E-03 -.337E-03
   0.328E+01 0.343E+01 0.734E+02   -.316E+01 -.336E+01 -.727E+02   -.124E+00 -.699E-01 -.684E+00   0.278E-05 -.673E-04 0.407E-03
   0.103E+02 0.411E+02 0.105E+01   -.113E+02 -.404E+02 -.950E+00   0.996E+00 -.741E+00 -.104E+00   -.370E-05 0.256E-03 0.717E-04
   0.697E+01 0.348E+02 0.668E+01   -.818E+01 -.344E+02 -.654E+01   0.120E+01 -.394E+00 -.139E+00   0.700E-04 0.104E-03 -.149E-03
   0.110E+02 0.425E+02 -.174E+01   -.121E+02 -.415E+02 0.223E+01   0.104E+01 -.966E+00 -.489E+00   -.562E-04 0.258E-03 0.187E-03
   -.835E+01 -.418E+02 0.184E+01   0.940E+01 0.409E+02 -.192E+01   -.105E+01 0.833E+00 0.817E-01   0.210E-04 0.349E-03 0.424E-04
   -.141E+02 -.323E+02 -.268E+01   0.159E+02 0.312E+02 0.262E+01   -.172E+01 0.106E+01 0.539E-01   -.339E-04 0.105E-03 -.250E-03
   -.861E+01 -.416E+02 0.345E+01   0.968E+01 0.409E+02 -.315E+01   -.107E+01 0.760E+00 -.300E+00   0.180E-04 0.193E-03 0.133E-03
   -.412E+02 -.131E+02 0.180E+01   0.411E+02 0.118E+02 -.170E+01   0.154E+00 0.130E+01 -.101E+00   -.126E-03 -.600E-04 0.402E-04
   -.436E+02 -.611E+01 0.615E+01   0.436E+02 0.520E+01 -.632E+01   -.254E-02 0.907E+00 0.173E+00   -.365E-03 -.102E-03 -.117E-03
   -.460E+02 -.177E+02 0.538E+00   0.454E+02 0.162E+02 0.110E+00   0.566E+00 0.149E+01 -.649E+00   -.180E-03 -.182E-03 0.292E-03
   0.426E+02 0.142E+02 0.393E+01   -.422E+02 -.130E+02 -.410E+01   -.347E+00 -.126E+01 0.173E+00   -.286E-03 -.118E-03 0.908E-04
   0.466E+02 0.690E+00 -.735E+01   -.466E+02 0.130E+01 0.711E+01   -.146E-02 -.199E+01 0.238E+00   -.222E-03 -.122E-03 -.321E-03
   0.402E+02 0.121E+02 0.304E+01   -.401E+02 -.108E+02 -.276E+01   -.127E+00 -.128E+01 -.278E+00   -.987E-04 -.765E-04 0.119E-03
   0.316E+02 -.284E+02 0.450E+00   -.305E+02 0.289E+02 -.352E+00   -.113E+01 -.506E+00 -.983E-01   0.171E-03 -.998E-04 0.879E-04
   0.249E+02 -.236E+02 -.572E+00   -.244E+02 0.242E+02 -.309E+00   -.497E+00 -.693E+00 0.882E+00   0.407E-03 -.739E-04 -.213E-03
   0.325E+02 -.276E+02 0.396E+01   -.314E+02 0.280E+02 -.336E+01   -.114E+01 -.396E+00 -.605E+00   0.178E-03 -.135E-03 0.873E-04
   -.309E+02 0.280E+02 0.941E-01   0.297E+02 -.286E+02 -.254E+00   0.123E+01 0.551E+00 0.160E+00   0.346E-03 -.102E-03 -.788E-04
   -.166E+02 0.179E+02 -.169E+02   0.163E+02 -.181E+02 0.151E+02   0.279E+00 0.214E+00 0.173E+01   0.320E-03 -.532E-04 -.502E-04
   -.305E+02 0.295E+02 0.320E+01   0.294E+02 -.301E+02 -.280E+01   0.115E+01 0.534E+00 -.398E+00   0.622E-04 -.107E-03 0.120E-03
   0.862E+00 0.112E+01 -.780E+02   -.952E+00 -.136E+01 0.858E+02   0.906E-01 0.243E+00 -.783E+01   -.701E-06 -.218E-04 -.167E-04
   -.126E+02 -.217E+02 -.338E+02   0.147E+02 0.268E+02 0.371E+02   -.213E+01 -.513E+01 -.336E+01   0.108E-05 -.140E-04 -.238E-04
   -.344E+00 -.388E+00 -.755E+02   0.397E+00 0.449E+00 0.834E+02   -.525E-01 -.612E-01 -.785E+01   0.928E-06 0.953E-05 0.130E-04
   -.300E-01 0.335E+00 -.749E+02   0.323E-01 -.362E+00 0.828E+02   -.160E-02 0.283E-01 -.786E+01   0.229E-05 0.221E-05 0.734E-05
   -.174E+01 -.667E+01 0.503E+02   0.190E+01 0.726E+01 -.569E+02   -.168E+00 -.592E+00 0.655E+01   -.102E-04 -.305E-04 -.496E-04
   -.826E+00 -.457E+00 -.712E+02   0.920E+00 0.540E+00 0.791E+02   -.946E-01 -.832E-01 -.787E+01   0.313E-06 0.111E-04 0.652E-04
   0.199E+02 0.417E+02 -.311E+02   -.226E+02 -.481E+02 0.344E+02   0.271E+01 0.632E+01 -.333E+01   -.261E-05 -.330E-04 -.438E-04
 -----------------------------------------------------------------------------------------------
   -.507E-01 -.135E+01 -.979E+02   0.238E-12 -.192E-12 0.433E-12   0.532E-01 0.135E+01 0.979E+02   -.830E-04 0.226E-03 0.567E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84679      0.68403      0.43361         0.000629      0.001101     -0.000023
      2.71536      0.59529      7.40967        -0.000441     -0.000075      0.000100
      2.89153      0.69315     14.24791        -0.001058     -0.000608      0.000557
      1.87626      7.54644      6.39594         0.001310      0.000618     -0.000081
      2.00065      7.58576     13.28799         0.000775     -0.000139     -0.000566
      1.86928      7.54988     20.22234         0.000008      0.000371      0.000346
      7.55176      2.11023      0.43924         0.000816      0.000422      0.000279
      7.63240      2.08191      7.38785         0.002050     -0.000485      0.000788
      7.49160      2.10773     14.27101         0.000515     -0.001048      0.000899
     -2.65484      6.12182      6.36893         0.000061      0.000619     -0.000212
     -2.85545      6.21999     13.25878        -0.002016      0.000301     -0.000944
     -2.70295      6.13321     20.21475        -0.000110      0.000926     -0.000052
      3.94459      5.47443      0.44181         0.000306      0.001090      0.000103
      3.97628      5.54872      7.38074         0.000503     -0.002111     -0.001041
      3.95380      5.47849     14.28855        -0.000221      0.000623      0.000235
      0.82750      2.88229      6.41900         0.000843      0.001191      0.000358
      0.77727      2.41758     13.06514        -0.000537     -0.003920     -0.001878
      0.82467      2.83753     20.20011         0.000401      0.000062      0.000043
      1.94298      7.59962      3.89694         0.000418      0.001007      0.000027
      1.96262      7.54783     10.79444        -0.003413     -0.002812     -0.000713
      1.94764      7.58851     17.72407         0.000144      0.000631      0.000566
      2.90753      0.72640      2.93550         0.000565      0.000878      0.000153
      2.96216      0.74785      9.88871         0.000059     -0.000936     -0.000031
      2.87861      0.72719     16.75287         0.000320      0.000805      0.000767
     -2.73938      6.14673      3.87292         0.001674      0.000507     -0.000249
     -2.72615      6.12358     10.77533         0.001872     -0.001796     -0.000643
     -2.75031      6.13889     17.71224         0.000333      0.000105      0.000042
      7.46795      2.15302      2.93943         0.000220      0.001207      0.000376
      7.37032      2.22490      9.86237         0.000112      0.000008      0.000353
      7.47447      2.18397     16.76827        -0.001627      0.000561      0.001155
      0.82872      2.76959      3.91301         0.000298      0.000149      0.000272
      0.86337      3.00937     10.65412         0.000423      0.001564     -0.000765
      0.82698      2.82983     17.69446        -0.000007      0.000701      0.000080
      3.95588      5.38596      2.94273         0.000818      0.001154      0.000161
      3.94404      5.44979      9.88239         0.000070      0.001389     -0.001205
      3.94181      5.31775     16.78374        -0.000028     -0.000520      0.000399
     -0.83864      4.02237      1.68620         0.000395      0.000848     -0.000003
     -0.89360      4.07917      8.60653        -0.000271      0.000608      0.000558
     -0.81982      4.00088     15.45240        -0.000059     -0.000855      0.000448
      5.62385      4.26062      5.13369         0.000553      0.000521     -0.000643
      5.69084      4.17909     12.04460        -0.000644     -0.000329     -0.000196
      5.62586      4.24359     18.97270        -0.000109      0.000390      0.000138
      1.71112      5.52301      1.69418         0.000554      0.000772      0.000391
      1.72193      5.56360      8.60131         0.000222      0.000032     -0.000709
      1.71250      5.55420     15.52445         0.000078      0.000826      0.000621
      3.06089      2.72680      5.15652         0.000700      0.000924     -0.000130
      3.06960      2.69639     11.99143         0.000001     -0.001094     -0.000199
      3.06450      2.74592     18.94836         0.000357      0.000590     -0.000218
     -0.85568      6.99438      1.68307         0.000621      0.001207     -0.000146
     -0.84718      6.98580      8.63578         0.000654     -0.000203     -0.000679
     -0.87071      6.99476     15.52108        -0.001096      0.000099      0.000692
      5.65391      1.29130      5.15416         0.000946      0.000934      0.000762
      5.65530      1.25446     12.03576         0.000321     -0.000337     -0.000311
      5.63953      1.28184     18.95772        -0.000121      0.000666      0.000524
      5.03022      1.03371      1.64388         0.000688      0.001023      0.000070
      4.98613      1.04417      8.46491        -0.000252      0.000288     -0.000357
      5.03791      1.02957     15.50029        -0.000035     -0.000509     -0.000853
     -0.24601      7.25420      5.10584         0.000917      0.000904      0.000448
     -0.16594      7.19369     12.07108        -0.001419      0.000027      0.002606
     -0.24629      7.24107     18.91406         0.000294      0.000422      0.000285
      6.15249      3.83601      1.63326         0.000396      0.000881     -0.000464
      6.12411      3.83925      8.44888         0.000165     -0.000754     -0.000486
      6.15445      3.86860     15.45329        -0.000147      0.000244     -0.001345
     -1.36337      4.41420      5.08966         0.000667      0.000559      0.000456
     -1.34864      4.52514     12.13896        -0.000551     -0.000783      0.002424
     -1.36840      4.43325     18.94356         0.000079      0.000566      0.000844
      3.15329      3.40225      1.64215         0.000484      0.000841      0.000322
      3.16569      3.44888      8.54775        -0.000569     -0.000408      0.001352
      3.09669      3.39574     15.40661        -0.000980      0.000000     -0.000788
      1.62573      4.85462      5.10028         0.000164      0.000785     -0.000610
      1.60146      4.74685     12.29110        -0.000580     -0.001684      0.003480
      1.61509      4.86354     18.94664        -0.000046      0.000305      0.000393
      4.77860      8.26937      1.91645         0.000721      0.000808      0.000437
      4.71802      8.19052      9.13604        -0.002209     -0.002059      0.003440
      4.76510      8.26529     15.86317        -0.000356      0.000112      0.002008
      4.78218      8.25918      5.36262         0.000899      0.000592     -0.000251
      0.05622      0.20044     11.81596        -0.002147     -0.003275     -0.004431
      4.77675      8.26514     19.16373         0.000066      0.000428     -0.000012
      1.19436      2.06846      1.66342         0.000363      0.000694      0.000070
      1.18217      2.04139      8.56288        -0.000783     -0.000799      0.000177
      1.16782      2.01974     15.51300        -0.000644     -0.000331     -0.000367
      3.57781      6.19920      5.10126         0.000429      0.000679     -0.000037
      3.55555      6.13092     12.12456        -0.000423     -0.000127      0.000025
      3.57419      6.19112     18.96723         0.000015      0.000312     -0.000015
      2.38703      8.27218      1.66410         0.000657      0.000772     -0.000020
      7.09345      0.02706      8.54392        -0.001260      0.000265      0.000971
      7.18645      0.00923     15.54679        -0.000090     -0.000462      0.000103
     -2.38485      8.26982      5.09165         0.000681      0.000622     -0.000085
     -2.18272      8.24424     12.05236        -0.002056     -0.000254      0.000262
     -2.37699      8.27076     18.96045         0.000266      0.000516      0.000109
      5.97073      6.19838      1.65819         0.000571      0.000811     -0.000041
     -3.43016      6.18036      8.51484         0.002190     -0.001594      0.000278
      5.94157      6.22516     15.53683        -0.000437      0.000313     -0.000037
      8.35851      2.05485      5.09795         0.000600      0.000621      0.000130
      7.98428      2.26114     12.05329         0.000215     -0.001170      0.000781
      8.35396      2.07172     18.96315         0.000160      0.000553      0.000200
      0.01739      5.51662      6.83731         0.000889     -0.000191     -0.000064
      0.00679      5.58005     13.86041        -0.000627     -0.000138      0.001217
      0.00403      5.52474     20.69565         0.000629      0.000884      0.000232
      4.75545      2.79595      6.78636        -0.000429      0.001278      0.000034
      4.74087      2.73373     13.78423        -0.000717     -0.000337     -0.000226
      4.77187      2.75150     20.66594        -0.000052      0.000783      0.000057
      4.78244      2.75678      3.38218         0.000930      0.000733     -0.000104
      4.75791      2.74607     10.25577        -0.000070     -0.001004      0.000426
      4.77513      2.78502     17.25560         0.000283      0.000083     -0.000140
     -0.00266      5.51943      3.37151         0.000092      0.001384     -0.000072
      0.05009      5.45133     10.31150        -0.000115      0.000447      0.000911
     -0.00347      5.49243     17.24651        -0.000260     -0.000033      0.000379
      3.67764      0.25211      1.67327         0.000653      0.000516     -0.000091
      3.65467      0.23679      8.59285        -0.000019     -0.000075     -0.000112
      3.68185      0.25656     15.51803        -0.000321     -0.001095     -0.000224
      1.10922      8.03049      5.13252         0.000948      0.000424      0.000314
      1.17129      8.00129     12.04664        -0.000799     -0.000966      0.000713
      1.10613      8.02331     18.95743         0.000172     -0.000166      0.000324
      7.50387      3.05243      1.67350         0.000722      0.001060     -0.000043
      7.48229      3.07814      8.56532         0.000801     -0.000242      0.000419
      7.49114      3.06669     15.49893         0.000192      0.000289     -0.000373
     -2.70473      5.21162      5.10946         0.001093      0.000767     -0.000228
     -2.73612      5.25256     12.05456        -0.000147     -0.000564      0.000718
     -2.72048      5.21642     18.96424         0.000449      0.000930      0.000147
      3.15632      4.96431      1.67957         0.000158      0.001137      0.000114
      3.16967      5.01221      8.59168        -0.000414     -0.000365     -0.000146
      3.14031      4.95353     15.50921        -0.000959      0.000594     -0.000241
      1.61600      3.29253      5.14241        -0.000149      0.000799      0.000207
      1.60971      3.21568     11.99484        -0.000795     -0.001104      0.000424
      1.61713      3.30041     18.95074        -0.000279      0.000695     -0.000068
      4.77097      8.22890      6.33990         0.000507      0.000452      0.000890
      0.39318      1.02749     12.30881        -0.001812     -0.003316     -0.005875
     -4.76851      8.27296     20.14250         0.000163      0.000258     -0.000283
      4.77894      8.26577      2.89473         0.000651      0.000760      0.000156
      0.09395      0.31792     10.79984        -0.003813     -0.006771     -0.006461
     -4.77475      8.27616     16.84264        -0.000286      0.000043      0.001603
      4.37010      7.37198      9.56062        -0.003160     -0.007820     -0.006563
 -----------------------------------------------------------------------------------
    total drift:                                0.002395     -0.002247     -0.004571


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70657151 eV

  energy  without entropy=     -941.70657151  energy(sigma->0) =     -941.70657151
 
 d Force = 0.8693147E-05[ 0.682E-05, 0.106E-04]  d Energy = 0.8476360E-05 0.217E-06
 d Force = 0.3464199E-02[ 0.345E-02, 0.347E-02]  d Ewald  = 0.3463948E-02 0.251E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.57082     -4.52209     -0.33350
     -4.52209    -51.73363     -0.00122
     -0.33350     -0.00122    -49.84435
  FORCES: max atom, RMS     0.010687    0.002047
  FORCE total and by dimension    0.023606    0.007820
  Stress total and by dimension   86.954430   51.733627
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.269E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2081
 eigenvalue spectrum of G is  0.2081


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61458.49 KBytes
  max/ min on nodes  :       5760.34       4791.96

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time    6.83: real time    6.86


----------------------------------------- Iteration   54(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.1923318E-04  (-0.3067880E-03)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840632 magnetization 

 Broyden mixing:
  rms(total) = 0.11256E-02    rms(broyden)= 0.11187E-02
  rms(prec ) = 0.11476E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.41476850
  -Hartree energ DENC   =    -17320.09917720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94047068
  PAW double counting   =    101776.27136230  -101772.83130231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64157624
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70659080 eV

  energy without entropy =     -941.70659080  energy(sigma->0) =     -941.70659080


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4156
 total energy-change (2. order) :-0.6873001E-05  (-0.7712502E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840616 magnetization 

 Broyden mixing:
  rms(total) = 0.53784E-03    rms(broyden)= 0.53595E-03
  rms(prec ) = 0.56102E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9623
  0.9623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.41476850
  -Hartree energ DENC   =    -17320.09792126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94039721
  PAW double counting   =    101775.95676469  -101772.51668392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64278637
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70659767 eV

  energy without entropy =     -941.70659767  energy(sigma->0) =     -941.70659767


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.48: real time    0.48
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.89: real time    0.89

 eigenvalue-minimisations  :  2554
 total energy-change (2. order) : 0.6268674E-06  (-0.1837970E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840655 magnetization 

 Broyden mixing:
  rms(total) = 0.33528E-03    rms(broyden)= 0.33505E-03
  rms(prec ) = 0.35069E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6696
  1.0356  2.3036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.41476850
  -Hartree energ DENC   =    -17320.09613174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94031520
  PAW double counting   =    101775.88891039  -101772.44881096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64451192
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70659705 eV

  energy without entropy =     -941.70659705  energy(sigma->0) =     -941.70659705


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.48: real time    0.48
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.84

 eigenvalue-minimisations  :  2505
 total energy-change (2. order) : 0.1333101E-06  (-0.1418513E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840655 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.41476850
  -Hartree energ DENC   =    -17320.09447744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94027062
  PAW double counting   =    101775.79088617  -101772.35078388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64612435
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70659691 eV

  energy without entropy =     -941.70659691  energy(sigma->0) =     -941.70659691


--------------------------------------------------------------------------------------------------------




 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 -71.2516       2 -71.6426       3 -71.5765       4 -71.3785       5 -71.7988
       6 -71.2401       7 -71.2384       8 -71.6274       9 -71.6113      10 -71.4197
      11 -71.7441      12 -71.2557      13 -71.2530      14 -71.5272      15 -71.5868
      16 -71.3854      17 -72.0662      18 -71.2377      19 -71.3373      20 -71.8025
      21 -71.3046      22 -71.2384      23 -71.6532      24 -71.4470      25 -71.3537
      26 -71.7152      27 -71.3143      28 -71.2274      29 -71.7172      30 -71.4318
      31 -71.3386      32 -71.7406      33 -71.3159      34 -71.2410      35 -71.7367
      36 -71.4493      37 -71.4659      38 -71.8186      39 -71.7859      40 -71.6175
      41 -72.0359      42 -71.5163      43 -71.4722      44 -71.7555      45 -71.7446
      46 -71.6240      47 -71.9591      48 -71.5115      49 -71.4721      50 -71.8237
      51 -71.7732      52 -71.5919      53 -72.1157      54 -71.4989      55 -71.4476
      56 -71.8775      57 -71.7097      58 -71.5665      59 -72.1237      60 -71.4859
      61 -71.4413      62 -71.8342      63 -71.6994      64 -71.5646      65 -72.0409
      66 -71.4966      67 -71.4526      68 -71.7828      69 -71.7342      70 -71.5800
      71 -72.0353      72 -71.4909      73 -70.9221      74 -71.5018      75 -71.0872
      76 -71.0902      77 -73.3791      78 -70.9730      79 -44.3503      80 -44.9561
      81 -44.6970      82 -44.4530      83 -45.2532      84 -44.3780      85 -44.3184
      86 -44.7494      87 -44.5237      88 -44.4655      89 -44.9480      90 -44.3798
      91 -44.3206      92 -44.8363      93 -44.5361      94 -44.4536      95 -45.0720
      96 -44.3677      97 -44.8657      98 -44.8855      99 -44.6454     100 -44.7195
     101 -45.0338     102 -44.5650     103 -44.7148     104 -45.0828     105 -44.8133
     106 -44.6205     107 -45.0552     108 -44.7256     109 -86.2867     110 -86.6786
     111 -86.5525     112 -86.4021     113 -86.8786     114 -86.3188     115 -86.2807
     116 -86.6736     117 -86.5638     118 -86.4218     119 -86.8092     120 -86.3302
     121 -86.2897     122 -86.6446     123 -86.5617     124 -86.4199     125 -86.8911
     126 -86.3262     127 -35.8460     128 -36.7154     129 -35.6917     130 -35.6490
     131 -36.1742     132 -35.7122     133 -36.2083
 
 
 
 E-fermi :   2.3042     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2165      2.00000
      3     -36.1938      2.00000
      4     -36.1674      2.00000
      5     -36.1492      2.00000
      6     -36.0875      2.00000
      7     -36.0683      2.00000
      8     -36.0201      2.00000
      9     -35.9745      2.00000
     10     -35.9600      2.00000
     11     -35.9222      2.00000
     12     -35.8772      2.00000
     13     -35.8529      2.00000
     14     -35.8439      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6845      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5896      2.00000
     23     -35.5784      2.00000
     24     -35.5767      2.00000
     25     -35.5045      2.00000
     26     -35.5020      2.00000
     27     -35.4923      2.00000
     28     -35.4727      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6261      2.00000
     32     -18.5447      2.00000
     33     -18.5302      2.00000
     34     -18.4085      2.00000
     35     -18.3713      2.00000
     36     -18.2971      2.00000
     37     -18.2750      2.00000
     38     -18.2338      2.00000
     39     -18.2333      2.00000
     40     -18.1512      2.00000
     41     -18.1329      2.00000
     42     -18.0891      2.00000
     43     -18.0759      2.00000
     44     -18.0668      2.00000
     45     -18.0108      2.00000
     46     -18.0045      2.00000
     47     -17.9805      2.00000
     48     -17.8989      2.00000
     49     -17.8955      2.00000
     50     -17.6691      2.00000
     51     -17.5596      2.00000
     52     -17.5158      2.00000
     53     -17.5023      2.00000
     54     -17.4731      2.00000
     55     -17.4296      2.00000
     56     -17.4100      2.00000
     57     -17.3949      2.00000
     58     -17.3589      2.00000
     59     -17.3413      2.00000
     60     -17.3192      2.00000
     61     -17.2981      2.00000
     62     -17.2952      2.00000
     63     -17.2824      2.00000
     64     -17.2641      2.00000
     65     -17.2434      2.00000
     66     -17.2368      2.00000
     67     -17.1967      2.00000
     68     -17.1813      2.00000
     69     -17.1741      2.00000
     70     -17.1639      2.00000
     71     -17.1572      2.00000
     72     -17.1507      2.00000
     73     -17.1418      2.00000
     74     -17.1340      2.00000
     75     -17.1193      2.00000
     76     -17.1043      2.00000
     77     -17.0875      2.00000
     78     -17.0803      2.00000
     79     -17.0617      2.00000
     80     -17.0568      2.00000
     81     -17.0520      2.00000
     82     -17.0290      2.00000
     83     -17.0128      2.00000
     84     -17.0108      2.00000
     85     -17.0073      2.00000
     86     -16.9885      2.00000
     87     -16.9802      2.00000
     88     -16.9778      2.00000
     89     -16.9656      2.00000
     90     -16.9634      2.00000
     91     -16.9561      2.00000
     92     -16.9458      2.00000
     93     -16.9409      2.00000
     94     -16.9300      2.00000
     95     -16.9127      2.00000
     96     -16.9030      2.00000
     97     -16.8854      2.00000
     98     -16.8782      2.00000
     99     -16.8716      2.00000
    100     -16.8590      2.00000
    101     -16.8461      2.00000
    102     -16.8427      2.00000
    103     -16.8315      2.00000
    104     -16.8279      2.00000
    105     -16.8183      2.00000
    106     -16.8108      2.00000
    107     -16.8024      2.00000
    108     -16.7890      2.00000
    109     -16.7811      2.00000
    110     -16.7580      2.00000
    111     -16.7492      2.00000
    112     -16.7388      2.00000
    113     -16.7176      2.00000
    114     -16.7156      2.00000
    115     -16.7136      2.00000
    116     -16.7080      2.00000
    117     -16.6937      2.00000
    118     -16.6914      2.00000
    119     -16.6744      2.00000
    120     -16.6616      2.00000
    121     -16.6469      2.00000
    122     -16.6335      2.00000
    123     -16.6134      2.00000
    124     -16.6080      2.00000
    125     -16.6021      2.00000
    126     -16.5896      2.00000
    127     -16.5797      2.00000
    128     -16.5762      2.00000
    129     -16.5560      2.00000
    130     -16.5541      2.00000
    131     -16.5404      2.00000
    132     -16.5026      2.00000
    133     -16.5004      2.00000
    134     -16.4688      2.00000
    135     -16.4312      2.00000
    136     -16.4308      2.00000
    137     -16.4131      2.00000
    138     -16.3659      2.00000
    139     -16.3570      2.00000
    140     -15.7473      2.00000
    141     -15.6787      2.00000
    142     -15.6669      2.00000
    143     -15.6336      2.00000
    144     -15.5579      2.00000
    145     -15.5016      2.00000
    146     -15.4707      2.00000
    147     -15.4630      2.00000
    148     -15.4406      2.00000
    149     -15.4348      2.00000
    150     -15.4151      2.00000
    151     -15.3839      2.00000
    152     -15.3511      2.00000
    153     -15.3488      2.00000
    154     -15.3462      2.00000
    155     -15.3345      2.00000
    156     -15.3277      2.00000
    157     -15.2937      2.00000
    158     -15.2749      2.00000
    159     -15.2675      2.00000
    160     -15.2385      2.00000
    161     -15.2076      2.00000
    162     -15.1938      2.00000
    163     -15.1908      2.00000
    164     -15.1862      2.00000
    165     -15.1832      2.00000
    166     -15.1623      2.00000
    167     -15.1458      2.00000
    168     -15.1342      2.00000
    169     -15.1280      2.00000
    170     -15.1187      2.00000
    171     -15.1029      2.00000
    172     -15.1000      2.00000
    173     -15.0786      2.00000
    174     -15.0705      2.00000
    175     -15.0700      2.00000
    176     -15.0228      2.00000
    177     -15.0074      2.00000
    178     -15.0053      2.00000
    179     -14.9869      2.00000
    180     -14.9770      2.00000
    181     -14.9725      2.00000
    182     -14.9434      2.00000
    183     -14.9387      2.00000
    184     -14.9331      2.00000
    185     -14.9292      2.00000
    186     -14.9037      2.00000
    187     -14.8796      2.00000
    188     -14.8725      2.00000
    189     -14.8416      2.00000
    190     -14.8391      2.00000
    191     -14.8372      2.00000
    192     -14.7765      2.00000
    193     -14.7720      2.00000
    194     -14.7563      2.00000
    195     -14.6570      2.00000
    196     -14.6420      2.00000
    197     -14.5367      2.00000
    198     -14.4703      2.00000
    199      -6.1767      2.00000
    200      -5.4850      2.00000
    201      -5.2166      2.00000
    202      -5.1760      2.00000
    203      -5.1601      2.00000
    204      -5.1035      2.00000
    205      -5.0184      2.00000
    206      -4.9994      2.00000
    207      -4.9582      2.00000
    208      -4.9092      2.00000
    209      -4.8968      2.00000
    210      -4.8268      2.00000
    211      -4.7780      2.00000
    212      -4.7628      2.00000
    213      -4.6776      2.00000
    214      -4.6710      2.00000
    215      -4.6572      2.00000
    216      -4.6037      2.00000
    217      -4.6025      2.00000
    218      -3.3564      2.00000
    219      -3.3206      2.00000
    220      -3.2784      2.00000
    221      -3.2423      2.00000
    222      -3.1510      2.00000
    223      -3.1006      2.00000
    224      -3.0840      2.00000
    225      -3.0522      2.00000
    226      -3.0511      2.00000
    227      -2.9812      2.00000
    228      -2.9662      2.00000
    229      -2.9555      2.00000
    230      -2.9279      2.00000
    231      -2.9175      2.00000
    232      -2.8970      2.00000
    233      -2.8760      2.00000
    234      -2.8580      2.00000
    235      -2.8525      2.00000
    236      -2.8350      2.00000
    237      -2.8108      2.00000
    238      -2.7972      2.00000
    239      -2.7836      2.00000
    240      -2.7754      2.00000
    241      -2.7658      2.00000
    242      -2.7522      2.00000
    243      -2.7281      2.00000
    244      -2.7116      2.00000
    245      -2.6756      2.00000
    246      -2.6601      2.00000
    247      -2.6444      2.00000
    248      -2.6383      2.00000
    249      -2.6269      2.00000
    250      -2.6179      2.00000
    251      -2.5992      2.00000
    252      -2.5938      2.00000
    253      -2.5507      2.00000
    254      -2.5266      2.00000
    255      -2.5150      2.00000
    256      -2.5128      2.00000
    257      -2.4941      2.00000
    258      -2.4741      2.00000
    259      -2.4626      2.00000
    260      -2.4534      2.00000
    261      -2.3990      2.00000
    262      -2.3839      2.00000
    263      -2.3701      2.00000
    264      -2.3585      2.00000
    265      -2.3523      2.00000
    266      -2.3211      2.00000
    267      -2.3066      2.00000
    268      -2.2939      2.00000
    269      -2.2872      2.00000
    270      -2.2090      2.00000
    271      -2.2040      2.00000
    272      -2.1986      2.00000
    273      -2.1783      2.00000
    274      -2.1747      2.00000
    275      -2.1726      2.00000
    276      -1.9459      2.00000
    277      -1.6394      2.00000
    278      -1.3343      2.00000
    279      -1.2534      2.00000
    280      -1.2390      2.00000
    281      -1.0778      2.00000
    282      -1.0618      2.00000
    283      -1.0092      2.00000
    284      -0.9556      2.00000
    285      -0.9202      2.00000
    286      -0.9150      2.00000
    287      -0.8841      2.00000
    288      -0.8654      2.00000
    289      -0.8505      2.00000
    290      -0.8260      2.00000
    291      -0.7613      2.00000
    292      -0.7504      2.00000
    293      -0.7175      2.00000
    294      -0.7126      2.00000
    295      -0.6753      2.00000
    296      -0.6497      2.00000
    297      -0.6423      2.00000
    298      -0.6263      2.00000
    299      -0.6085      2.00000
    300      -0.5884      2.00000
    301      -0.5740      2.00000
    302      -0.5649      2.00000
    303      -0.5540      2.00000
    304      -0.5364      2.00000
    305      -0.5185      2.00000
    306      -0.4938      2.00000
    307      -0.4551      2.00000
    308      -0.4368      2.00000
    309      -0.4127      2.00000
    310      -0.4055      2.00000
    311      -0.4013      2.00000
    312      -0.3896      2.00000
    313      -0.3857      2.00000
    314      -0.3758      2.00000
    315      -0.3703      2.00000
    316      -0.3495      2.00000
    317      -0.3212      2.00000
    318      -0.3101      2.00000
    319      -0.2946      2.00000
    320      -0.2833      2.00000
    321      -0.2687      2.00000
    322      -0.2592      2.00000
    323      -0.2307      2.00000
    324      -0.2264      2.00000
    325      -0.1933      2.00000
    326      -0.1847      2.00000
    327      -0.1362      2.00000
    328      -0.1306      2.00000
    329      -0.1201      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0961      2.00000
    333      -0.0754      2.00000
    334      -0.0622      2.00000
    335      -0.0351      2.00000
    336      -0.0068      2.00000
    337       0.0005      2.00000
    338       0.0224      2.00000
    339       0.0593      2.00000
    340       0.0708      2.00000
    341       0.0899      2.00000
    342       0.1460      2.00000
    343       0.1557      2.00000
    344       0.1633      2.00000
    345       0.1741      2.00000
    346       0.2079      2.00000
    347       0.2205      2.00000
    348       0.2279      2.00000
    349       0.2614      2.00000
    350       0.2653      2.00000
    351       0.2711      2.00000
    352       0.2735      2.00000
    353       0.2830      2.00000
    354       0.3084      2.00000
    355       0.3605      2.00000
    356       0.3665      2.00000
    357       0.3731      2.00000
    358       0.3902      2.00000
    359       0.3999      2.00000
    360       0.4310      2.00000
    361       0.4380      2.00000
    362       0.4448      2.00000
    363       0.5063      2.00000
    364       0.5100      2.00000
    365       0.5558      2.00000
    366       0.6333      2.00000
    367       0.6363      2.00000
    368       0.7336      2.00000
    369       0.7667      2.00000
    370       0.7879      2.00000
    371       0.8869      2.00000
    372       0.9091      2.00000
    373       0.9278      2.00000
    374       0.9799      2.00000
    375       0.9984      2.00000
    376       1.0069      2.00000
    377       1.0269      2.00000
    378       1.0336      2.00000
    379       1.0631      2.00000
    380       1.0642      2.00000
    381       1.0906      2.00000
    382       1.1106      2.00000
    383       1.1335      2.00000
    384       1.1546      2.00000
    385       1.1656      2.00000
    386       1.1724      2.00000
    387       1.1881      2.00000
    388       1.1979      2.00000
    389       1.2066      2.00000
    390       1.2290      2.00000
    391       1.2481      2.00000
    392       1.2781      2.00000
    393       1.2815      2.00000
    394       1.3012      2.00000
    395       1.3052      2.00000
    396       1.3086      2.00000
    397       1.3290      2.00000
    398       1.3599      2.00000
    399       1.3966      2.00000
    400       1.4105      2.00000
    401       1.4251      2.00000
    402       1.4374      2.00000
    403       1.4465      2.00000
    404       1.4672      2.00000
    405       1.4696      2.00000
    406       1.4758      2.00000
    407       1.4965      2.00000
    408       1.5106      2.00000
    409       1.5199      2.00000
    410       1.5572      2.00000
    411       1.5643      2.00000
    412       1.5742      2.00000
    413       1.6011      2.00000
    414       1.6104      2.00000
    415       1.6194      2.00000
    416       1.6378      2.00000
    417       1.6577      2.00000
    418       1.6862      2.00000
    419       1.7044      2.00000
    420       1.7221      2.00000
    421       1.7257      2.00000
    422       1.7557      2.00000
    423       1.7615      2.00000
    424       1.8233      2.00000
    425       1.8300      2.00000
    426       1.8429      2.00000
    427       1.8981      2.00000
    428       1.8991      2.00000
    429       1.9256      2.00000
    430       1.9745      2.00000
    431       1.9813      2.00000
    432       1.9945      2.00000
    433       7.0338      0.00000
    434       7.6772      0.00000
    435       7.7386      0.00000
    436       8.1233      0.00000
    437       8.1587      0.00000
    438       8.2551      0.00000
    439       8.3493      0.00000
    440       8.4143      0.00000
    441       8.4312      0.00000
    442       8.4866      0.00000
    443       8.5137      0.00000
    444       8.5562      0.00000
    445       8.5665      0.00000
    446       8.5933      0.00000
    447       8.6099      0.00000
    448       8.6445      0.00000
    449       8.7002      0.00000
    450       8.7089      0.00000
    451       8.7348      0.00000
    452       8.7510      0.00000
    453       8.7720      0.00000
    454       8.8057      0.00000
    455       8.8403      0.00000
    456       8.8563      0.00000
    457       8.8819      0.00000
    458       8.8912      0.00000
    459       8.9223      0.00000
    460       8.9289      0.00000
    461       8.9334      0.00000
    462       8.9394      0.00000
    463       8.9643      0.00000
    464       8.9696      0.00000
    465       8.9882      0.00000
    466       8.9967      0.00000
    467       9.0316      0.00000
    468       9.0478      0.00000
    469       9.0726      0.00000
    470       9.1035      0.00000
    471       9.1327      0.00000
    472       9.1765      0.00000
    473       9.1899      0.00000
    474       9.2111      0.00000
    475       9.2152      0.00000
    476       9.2273      0.00000
    477       9.2316      0.00000
    478       9.2599      0.00000
    479       9.2716      0.00000
    480       9.2909      0.00000
    481       9.2967      0.00000
    482       9.3043      0.00000
    483       9.3132      0.00000
    484       9.3275      0.00000
    485       9.3561      0.00000
    486       9.3800      0.00000
    487       9.3875      0.00000
    488       9.4195      0.00000
    489       9.4295      0.00000
    490       9.4421      0.00000
    491       9.4627      0.00000
    492       9.4665      0.00000
    493       9.4781      0.00000
    494       9.4811      0.00000
    495       9.5051      0.00000
    496       9.5161      0.00000
    497       9.5254      0.00000
    498       9.5532      0.00000
    499       9.5607      0.00000
    500       9.5827      0.00000
    501       9.6131      0.00000
    502       9.6155      0.00000
    503       9.6238      0.00000
    504       9.6370      0.00000
    505       9.6522      0.00000
    506       9.6602      0.00000
    507       9.6752      0.00000
    508       9.6780      0.00000
    509       9.6888      0.00000
    510       9.7168      0.00000
    511       9.7201      0.00000
    512       9.7313      0.00000
    513       9.7605      0.00000
    514       9.7626      0.00000
    515       9.7793      0.00000
    516       9.7961      0.00000
    517       9.8024      0.00000
    518       9.8061      0.00000
    519       9.8290      0.00000
    520       9.8439      0.00000
    521       9.8468      0.00000
    522       9.8656      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2165      2.00000
      3     -36.1938      2.00000
      4     -36.1674      2.00000
      5     -36.1492      2.00000
      6     -36.0875      2.00000
      7     -36.0683      2.00000
      8     -36.0201      2.00000
      9     -35.9745      2.00000
     10     -35.9600      2.00000
     11     -35.9222      2.00000
     12     -35.8772      2.00000
     13     -35.8529      2.00000
     14     -35.8439      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6845      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5896      2.00000
     23     -35.5784      2.00000
     24     -35.5767      2.00000
     25     -35.5045      2.00000
     26     -35.5020      2.00000
     27     -35.4923      2.00000
     28     -35.4727      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6548      2.00000
     32     -18.5634      2.00000
     33     -18.4945      2.00000
     34     -18.4371      2.00000
     35     -18.3567      2.00000
     36     -18.3233      2.00000
     37     -18.2701      2.00000
     38     -18.2410      2.00000
     39     -18.2000      2.00000
     40     -18.1625      2.00000
     41     -18.1047      2.00000
     42     -18.0818      2.00000
     43     -18.0613      2.00000
     44     -18.0484      2.00000
     45     -18.0290      2.00000
     46     -18.0067      2.00000
     47     -17.9751      2.00000
     48     -17.9195      2.00000
     49     -17.8668      2.00000
     50     -17.6231      2.00000
     51     -17.5945      2.00000
     52     -17.5036      2.00000
     53     -17.4834      2.00000
     54     -17.4646      2.00000
     55     -17.4478      2.00000
     56     -17.4277      2.00000
     57     -17.3849      2.00000
     58     -17.3621      2.00000
     59     -17.3303      2.00000
     60     -17.3194      2.00000
     61     -17.3116      2.00000
     62     -17.2788      2.00000
     63     -17.2707      2.00000
     64     -17.2555      2.00000
     65     -17.2367      2.00000
     66     -17.2259      2.00000
     67     -17.2127      2.00000
     68     -17.2054      2.00000
     69     -17.1792      2.00000
     70     -17.1641      2.00000
     71     -17.1591      2.00000
     72     -17.1523      2.00000
     73     -17.1437      2.00000
     74     -17.1346      2.00000
     75     -17.1209      2.00000
     76     -17.1167      2.00000
     77     -17.1078      2.00000
     78     -17.0799      2.00000
     79     -17.0677      2.00000
     80     -17.0600      2.00000
     81     -17.0549      2.00000
     82     -17.0339      2.00000
     83     -17.0302      2.00000
     84     -17.0162      2.00000
     85     -17.0040      2.00000
     86     -16.9903      2.00000
     87     -16.9841      2.00000
     88     -16.9804      2.00000
     89     -16.9716      2.00000
     90     -16.9628      2.00000
     91     -16.9522      2.00000
     92     -16.9431      2.00000
     93     -16.9371      2.00000
     94     -16.9293      2.00000
     95     -16.9197      2.00000
     96     -16.9023      2.00000
     97     -16.8908      2.00000
     98     -16.8820      2.00000
     99     -16.8601      2.00000
    100     -16.8478      2.00000
    101     -16.8442      2.00000
    102     -16.8392      2.00000
    103     -16.8377      2.00000
    104     -16.8248      2.00000
    105     -16.8212      2.00000
    106     -16.8107      2.00000
    107     -16.8016      2.00000
    108     -16.7752      2.00000
    109     -16.7696      2.00000
    110     -16.7663      2.00000
    111     -16.7517      2.00000
    112     -16.7423      2.00000
    113     -16.7340      2.00000
    114     -16.7259      2.00000
    115     -16.7187      2.00000
    116     -16.7152      2.00000
    117     -16.7059      2.00000
    118     -16.6834      2.00000
    119     -16.6667      2.00000
    120     -16.6564      2.00000
    121     -16.6318      2.00000
    122     -16.6289      2.00000
    123     -16.6109      2.00000
    124     -16.6068      2.00000
    125     -16.6019      2.00000
    126     -16.5882      2.00000
    127     -16.5854      2.00000
    128     -16.5738      2.00000
    129     -16.5599      2.00000
    130     -16.5512      2.00000
    131     -16.5389      2.00000
    132     -16.5150      2.00000
    133     -16.4876      2.00000
    134     -16.4750      2.00000
    135     -16.4450      2.00000
    136     -16.4163      2.00000
    137     -16.3975      2.00000
    138     -16.3785      2.00000
    139     -16.3606      2.00000
    140     -15.7453      2.00000
    141     -15.6857      2.00000
    142     -15.6696      2.00000
    143     -15.5971      2.00000
    144     -15.5516      2.00000
    145     -15.5133      2.00000
    146     -15.4952      2.00000
    147     -15.4747      2.00000
    148     -15.4337      2.00000
    149     -15.4173      2.00000
    150     -15.4102      2.00000
    151     -15.3925      2.00000
    152     -15.3788      2.00000
    153     -15.3565      2.00000
    154     -15.3386      2.00000
    155     -15.3253      2.00000
    156     -15.3133      2.00000
    157     -15.2871      2.00000
    158     -15.2754      2.00000
    159     -15.2605      2.00000
    160     -15.2376      2.00000
    161     -15.2210      2.00000
    162     -15.2169      2.00000
    163     -15.2011      2.00000
    164     -15.1890      2.00000
    165     -15.1799      2.00000
    166     -15.1569      2.00000
    167     -15.1522      2.00000
    168     -15.1450      2.00000
    169     -15.1288      2.00000
    170     -15.1210      2.00000
    171     -15.0978      2.00000
    172     -15.0817      2.00000
    173     -15.0712      2.00000
    174     -15.0646      2.00000
    175     -15.0604      2.00000
    176     -15.0520      2.00000
    177     -15.0267      2.00000
    178     -15.0138      2.00000
    179     -15.0076      2.00000
    180     -14.9806      2.00000
    181     -14.9659      2.00000
    182     -14.9569      2.00000
    183     -14.9410      2.00000
    184     -14.9279      2.00000
    185     -14.9008      2.00000
    186     -14.8983      2.00000
    187     -14.8773      2.00000
    188     -14.8657      2.00000
    189     -14.8428      2.00000
    190     -14.8384      2.00000
    191     -14.8049      2.00000
    192     -14.7855      2.00000
    193     -14.7690      2.00000
    194     -14.7476      2.00000
    195     -14.6424      2.00000
    196     -14.6320      2.00000
    197     -14.5257      2.00000
    198     -14.4746      2.00000
    199      -6.1876      2.00000
    200      -5.3751      2.00000
    201      -5.2754      2.00000
    202      -5.1887      2.00000
    203      -5.1272      2.00000
    204      -5.0484      2.00000
    205      -5.0302      2.00000
    206      -5.0002      2.00000
    207      -4.9516      2.00000
    208      -4.9144      2.00000
    209      -4.9078      2.00000
    210      -4.8257      2.00000
    211      -4.8028      2.00000
    212      -4.7804      2.00000
    213      -4.7152      2.00000
    214      -4.6849      2.00000
    215      -4.6668      2.00000
    216      -4.6150      2.00000
    217      -4.5472      2.00000
    218      -3.5722      2.00000
    219      -3.4395      2.00000
    220      -3.3320      2.00000
    221      -3.2472      2.00000
    222      -3.1624      2.00000
    223      -3.1508      2.00000
    224      -3.1213      2.00000
    225      -3.1035      2.00000
    226      -3.0725      2.00000
    227      -3.0295      2.00000
    228      -3.0015      2.00000
    229      -2.9777      2.00000
    230      -2.9758      2.00000
    231      -2.9495      2.00000
    232      -2.9210      2.00000
    233      -2.9071      2.00000
    234      -2.8717      2.00000
    235      -2.8451      2.00000
    236      -2.8246      2.00000
    237      -2.8146      2.00000
    238      -2.7997      2.00000
    239      -2.7667      2.00000
    240      -2.7606      2.00000
    241      -2.7521      2.00000
    242      -2.7407      2.00000
    243      -2.7166      2.00000
    244      -2.7045      2.00000
    245      -2.6834      2.00000
    246      -2.6692      2.00000
    247      -2.6472      2.00000
    248      -2.6221      2.00000
    249      -2.6104      2.00000
    250      -2.6028      2.00000
    251      -2.5860      2.00000
    252      -2.5590      2.00000
    253      -2.5437      2.00000
    254      -2.5315      2.00000
    255      -2.5205      2.00000
    256      -2.5159      2.00000
    257      -2.4951      2.00000
    258      -2.4496      2.00000
    259      -2.4290      2.00000
    260      -2.4022      2.00000
    261      -2.3882      2.00000
    262      -2.3835      2.00000
    263      -2.3670      2.00000
    264      -2.3310      2.00000
    265      -2.3059      2.00000
    266      -2.2865      2.00000
    267      -2.2635      2.00000
    268      -2.2429      2.00000
    269      -2.2283      2.00000
    270      -2.2214      2.00000
    271      -2.1799      2.00000
    272      -2.1464      2.00000
    273      -2.1256      2.00000
    274      -2.0993      2.00000
    275      -2.0665      2.00000
    276      -1.9459      2.00000
    277      -1.6333      2.00000
    278      -1.3064      2.00000
    279      -1.1950      2.00000
    280      -1.0788      2.00000
    281      -1.0653      2.00000
    282      -1.0152      2.00000
    283      -0.9712      2.00000
    284      -0.9436      2.00000
    285      -0.9163      2.00000
    286      -0.8671      2.00000
    287      -0.8255      2.00000
    288      -0.8102      2.00000
    289      -0.8077      2.00000
    290      -0.7740      2.00000
    291      -0.7683      2.00000
    292      -0.7422      2.00000
    293      -0.7169      2.00000
    294      -0.7110      2.00000
    295      -0.6759      2.00000
    296      -0.6632      2.00000
    297      -0.6576      2.00000
    298      -0.6307      2.00000
    299      -0.6149      2.00000
    300      -0.6029      2.00000
    301      -0.5887      2.00000
    302      -0.5743      2.00000
    303      -0.5541      2.00000
    304      -0.5279      2.00000
    305      -0.5120      2.00000
    306      -0.4886      2.00000
    307      -0.4834      2.00000
    308      -0.4541      2.00000
    309      -0.4458      2.00000
    310      -0.4228      2.00000
    311      -0.3959      2.00000
    312      -0.3949      2.00000
    313      -0.3689      2.00000
    314      -0.3660      2.00000
    315      -0.3549      2.00000
    316      -0.3294      2.00000
    317      -0.3211      2.00000
    318      -0.3148      2.00000
    319      -0.3053      2.00000
    320      -0.2953      2.00000
    321      -0.2625      2.00000
    322      -0.2442      2.00000
    323      -0.2365      2.00000
    324      -0.2271      2.00000
    325      -0.2177      2.00000
    326      -0.2050      2.00000
    327      -0.1791      2.00000
    328      -0.1588      2.00000
    329      -0.1512      2.00000
    330      -0.1332      2.00000
    331      -0.1268      2.00000
    332      -0.1060      2.00000
    333      -0.0748      2.00000
    334      -0.0606      2.00000
    335      -0.0516      2.00000
    336      -0.0173      2.00000
    337       0.0040      2.00000
    338       0.0124      2.00000
    339       0.0330      2.00000
    340       0.0424      2.00000
    341       0.0528      2.00000
    342       0.0801      2.00000
    343       0.0931      2.00000
    344       0.1121      2.00000
    345       0.1520      2.00000
    346       0.1562      2.00000
    347       0.1961      2.00000
    348       0.2049      2.00000
    349       0.2176      2.00000
    350       0.2306      2.00000
    351       0.2474      2.00000
    352       0.2763      2.00000
    353       0.2911      2.00000
    354       0.3219      2.00000
    355       0.3273      2.00000
    356       0.3699      2.00000
    357       0.4046      2.00000
    358       0.4138      2.00000
    359       0.4464      2.00000
    360       0.4604      2.00000
    361       0.4760      2.00000
    362       0.5139      2.00000
    363       0.5350      2.00000
    364       0.5716      2.00000
    365       0.6211      2.00000
    366       0.6716      2.00000
    367       0.6901      2.00000
    368       0.7059      2.00000
    369       0.7131      2.00000
    370       0.7397      2.00000
    371       0.8225      2.00000
    372       0.9006      2.00000
    373       0.9161      2.00000
    374       0.9527      2.00000
    375       0.9814      2.00000
    376       0.9848      2.00000
    377       1.0447      2.00000
    378       1.0640      2.00000
    379       1.0669      2.00000
    380       1.0880      2.00000
    381       1.1118      2.00000
    382       1.1211      2.00000
    383       1.1336      2.00000
    384       1.1689      2.00000
    385       1.1951      2.00000
    386       1.2118      2.00000
    387       1.2172      2.00000
    388       1.2355      2.00000
    389       1.2476      2.00000
    390       1.2625      2.00000
    391       1.2706      2.00000
    392       1.2817      2.00000
    393       1.2948      2.00000
    394       1.3163      2.00000
    395       1.3192      2.00000
    396       1.3266      2.00000
    397       1.3474      2.00000
    398       1.3679      2.00000
    399       1.3923      2.00000
    400       1.4020      2.00000
    401       1.4074      2.00000
    402       1.4226      2.00000
    403       1.4402      2.00000
    404       1.4513      2.00000
    405       1.4592      2.00000
    406       1.4596      2.00000
    407       1.4836      2.00000
    408       1.4986      2.00000
    409       1.5061      2.00000
    410       1.5150      2.00000
    411       1.5547      2.00000
    412       1.5593      2.00000
    413       1.5811      2.00000
    414       1.5843      2.00000
    415       1.5997      2.00000
    416       1.6141      2.00000
    417       1.6236      2.00000
    418       1.6437      2.00000
    419       1.6767      2.00000
    420       1.7063      2.00000
    421       1.7221      2.00000
    422       1.7414      2.00000
    423       1.7464      2.00000
    424       1.7593      2.00000
    425       1.7664      2.00000
    426       1.7978      2.00000
    427       1.8285      2.00000
    428       1.8819      2.00000
    429       1.9217      2.00000
    430       1.9321      2.00000
    431       1.9942      2.00000
    432       2.0284      2.00000
    433       7.6174      0.00000
    434       7.9589      0.00000
    435       8.0487      0.00000
    436       8.1098      0.00000
    437       8.1938      0.00000
    438       8.2193      0.00000
    439       8.2926      0.00000
    440       8.3903      0.00000
    441       8.4115      0.00000
    442       8.4527      0.00000
    443       8.4779      0.00000
    444       8.5160      0.00000
    445       8.5425      0.00000
    446       8.5969      0.00000
    447       8.6067      0.00000
    448       8.6465      0.00000
    449       8.6519      0.00000
    450       8.6722      0.00000
    451       8.7021      0.00000
    452       8.7521      0.00000
    453       8.7706      0.00000
    454       8.8008      0.00000
    455       8.8053      0.00000
    456       8.8218      0.00000
    457       8.8487      0.00000
    458       8.8640      0.00000
    459       8.8858      0.00000
    460       8.9171      0.00000
    461       8.9212      0.00000
    462       8.9682      0.00000
    463       8.9870      0.00000
    464       9.0013      0.00000
    465       9.0171      0.00000
    466       9.0538      0.00000
    467       9.0774      0.00000
    468       9.0877      0.00000
    469       9.1095      0.00000
    470       9.1215      0.00000
    471       9.1485      0.00000
    472       9.1523      0.00000
    473       9.1598      0.00000
    474       9.1712      0.00000
    475       9.2019      0.00000
    476       9.2121      0.00000
    477       9.2423      0.00000
    478       9.2525      0.00000
    479       9.2628      0.00000
    480       9.2782      0.00000
    481       9.2878      0.00000
    482       9.2905      0.00000
    483       9.3065      0.00000
    484       9.3272      0.00000
    485       9.3438      0.00000
    486       9.3587      0.00000
    487       9.3623      0.00000
    488       9.3807      0.00000
    489       9.3899      0.00000
    490       9.4078      0.00000
    491       9.4298      0.00000
    492       9.4373      0.00000
    493       9.4457      0.00000
    494       9.4645      0.00000
    495       9.4972      0.00000
    496       9.5018      0.00000
    497       9.5201      0.00000
    498       9.5376      0.00000
    499       9.5441      0.00000
    500       9.5667      0.00000
    501       9.5765      0.00000
    502       9.5842      0.00000
    503       9.5942      0.00000
    504       9.5972      0.00000
    505       9.6154      0.00000
    506       9.6313      0.00000
    507       9.6474      0.00000
    508       9.6595      0.00000
    509       9.6696      0.00000
    510       9.6768      0.00000
    511       9.6921      0.00000
    512       9.7028      0.00000
    513       9.7118      0.00000
    514       9.7377      0.00000
    515       9.7487      0.00000
    516       9.7604      0.00000
    517       9.7920      0.00000
    518       9.8099      0.00000
    519       9.8183      0.00000
    520       9.8321      0.00000
    521       9.8499      0.00000
    522       9.8671      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2165      2.00000
      3     -36.1938      2.00000
      4     -36.1674      2.00000
      5     -36.1492      2.00000
      6     -36.0875      2.00000
      7     -36.0683      2.00000
      8     -36.0201      2.00000
      9     -35.9745      2.00000
     10     -35.9600      2.00000
     11     -35.9222      2.00000
     12     -35.8772      2.00000
     13     -35.8529      2.00000
     14     -35.8439      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6845      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5896      2.00000
     23     -35.5784      2.00000
     24     -35.5766      2.00000
     25     -35.5045      2.00000
     26     -35.5020      2.00000
     27     -35.4923      2.00000
     28     -35.4727      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6512      2.00000
     32     -18.5348      2.00000
     33     -18.5270      2.00000
     34     -18.4260      2.00000
     35     -18.3799      2.00000
     36     -18.3193      2.00000
     37     -18.2580      2.00000
     38     -18.2507      2.00000
     39     -18.1977      2.00000
     40     -18.1687      2.00000
     41     -18.0952      2.00000
     42     -18.0836      2.00000
     43     -18.0590      2.00000
     44     -18.0558      2.00000
     45     -18.0291      2.00000
     46     -18.0029      2.00000
     47     -17.9761      2.00000
     48     -17.9276      2.00000
     49     -17.8651      2.00000
     50     -17.6040      2.00000
     51     -17.5733      2.00000
     52     -17.5171      2.00000
     53     -17.4974      2.00000
     54     -17.4437      2.00000
     55     -17.4230      2.00000
     56     -17.4135      2.00000
     57     -17.4070      2.00000
     58     -17.3623      2.00000
     59     -17.3561      2.00000
     60     -17.3276      2.00000
     61     -17.3178      2.00000
     62     -17.2951      2.00000
     63     -17.2649      2.00000
     64     -17.2541      2.00000
     65     -17.2378      2.00000
     66     -17.2220      2.00000
     67     -17.2150      2.00000
     68     -17.2068      2.00000
     69     -17.1988      2.00000
     70     -17.1641      2.00000
     71     -17.1534      2.00000
     72     -17.1432      2.00000
     73     -17.1354      2.00000
     74     -17.1227      2.00000
     75     -17.1203      2.00000
     76     -17.1110      2.00000
     77     -17.0960      2.00000
     78     -17.0909      2.00000
     79     -17.0769      2.00000
     80     -17.0673      2.00000
     81     -17.0450      2.00000
     82     -17.0390      2.00000
     83     -17.0314      2.00000
     84     -17.0194      2.00000
     85     -17.0054      2.00000
     86     -17.0002      2.00000
     87     -16.9920      2.00000
     88     -16.9804      2.00000
     89     -16.9681      2.00000
     90     -16.9640      2.00000
     91     -16.9483      2.00000
     92     -16.9463      2.00000
     93     -16.9339      2.00000
     94     -16.9255      2.00000
     95     -16.9141      2.00000
     96     -16.8956      2.00000
     97     -16.8914      2.00000
     98     -16.8854      2.00000
     99     -16.8732      2.00000
    100     -16.8536      2.00000
    101     -16.8452      2.00000
    102     -16.8420      2.00000
    103     -16.8369      2.00000
    104     -16.8275      2.00000
    105     -16.8170      2.00000
    106     -16.8110      2.00000
    107     -16.7970      2.00000
    108     -16.7732      2.00000
    109     -16.7669      2.00000
    110     -16.7536      2.00000
    111     -16.7487      2.00000
    112     -16.7431      2.00000
    113     -16.7329      2.00000
    114     -16.7213      2.00000
    115     -16.7153      2.00000
    116     -16.7100      2.00000
    117     -16.7041      2.00000
    118     -16.6945      2.00000
    119     -16.6769      2.00000
    120     -16.6529      2.00000
    121     -16.6398      2.00000
    122     -16.6279      2.00000
    123     -16.6159      2.00000
    124     -16.6054      2.00000
    125     -16.5960      2.00000
    126     -16.5919      2.00000
    127     -16.5852      2.00000
    128     -16.5680      2.00000
    129     -16.5556      2.00000
    130     -16.5530      2.00000
    131     -16.5367      2.00000
    132     -16.5141      2.00000
    133     -16.4935      2.00000
    134     -16.4709      2.00000
    135     -16.4433      2.00000
    136     -16.4104      2.00000
    137     -16.3997      2.00000
    138     -16.3850      2.00000
    139     -16.3555      2.00000
    140     -15.7266      2.00000
    141     -15.6772      2.00000
    142     -15.6631      2.00000
    143     -15.6079      2.00000
    144     -15.5534      2.00000
    145     -15.5070      2.00000
    146     -15.4918      2.00000
    147     -15.4863      2.00000
    148     -15.4501      2.00000
    149     -15.4334      2.00000
    150     -15.4252      2.00000
    151     -15.3867      2.00000
    152     -15.3639      2.00000
    153     -15.3582      2.00000
    154     -15.3443      2.00000
    155     -15.3355      2.00000
    156     -15.3149      2.00000
    157     -15.2840      2.00000
    158     -15.2774      2.00000
    159     -15.2623      2.00000
    160     -15.2296      2.00000
    161     -15.2156      2.00000
    162     -15.2127      2.00000
    163     -15.1938      2.00000
    164     -15.1879      2.00000
    165     -15.1840      2.00000
    166     -15.1616      2.00000
    167     -15.1537      2.00000
    168     -15.1440      2.00000
    169     -15.1233      2.00000
    170     -15.1167      2.00000
    171     -15.1076      2.00000
    172     -15.0852      2.00000
    173     -15.0672      2.00000
    174     -15.0634      2.00000
    175     -15.0575      2.00000
    176     -15.0561      2.00000
    177     -15.0166      2.00000
    178     -15.0153      2.00000
    179     -15.0074      2.00000
    180     -14.9773      2.00000
    181     -14.9671      2.00000
    182     -14.9544      2.00000
    183     -14.9439      2.00000
    184     -14.9221      2.00000
    185     -14.9036      2.00000
    186     -14.9024      2.00000
    187     -14.8798      2.00000
    188     -14.8611      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8030      2.00000
    192     -14.7819      2.00000
    193     -14.7730      2.00000
    194     -14.7455      2.00000
    195     -14.6427      2.00000
    196     -14.6325      2.00000
    197     -14.5259      2.00000
    198     -14.4746      2.00000
    199      -6.1849      2.00000
    200      -5.3644      2.00000
    201      -5.2756      2.00000
    202      -5.2081      2.00000
    203      -5.1317      2.00000
    204      -5.0459      2.00000
    205      -5.0201      2.00000
    206      -4.9990      2.00000
    207      -4.9458      2.00000
    208      -4.9202      2.00000
    209      -4.9106      2.00000
    210      -4.8186      2.00000
    211      -4.8028      2.00000
    212      -4.7808      2.00000
    213      -4.7089      2.00000
    214      -4.6876      2.00000
    215      -4.6688      2.00000
    216      -4.6178      2.00000
    217      -4.5488      2.00000
    218      -3.5571      2.00000
    219      -3.4047      2.00000
    220      -3.2927      2.00000
    221      -3.2533      2.00000
    222      -3.1916      2.00000
    223      -3.1511      2.00000
    224      -3.1331      2.00000
    225      -3.1094      2.00000
    226      -3.0713      2.00000
    227      -3.0373      2.00000
    228      -3.0100      2.00000
    229      -2.9780      2.00000
    230      -2.9685      2.00000
    231      -2.9658      2.00000
    232      -2.9540      2.00000
    233      -2.9167      2.00000
    234      -2.8852      2.00000
    235      -2.8778      2.00000
    236      -2.8329      2.00000
    237      -2.8080      2.00000
    238      -2.7945      2.00000
    239      -2.7686      2.00000
    240      -2.7579      2.00000
    241      -2.7404      2.00000
    242      -2.7224      2.00000
    243      -2.7149      2.00000
    244      -2.7058      2.00000
    245      -2.6885      2.00000
    246      -2.6825      2.00000
    247      -2.6610      2.00000
    248      -2.6400      2.00000
    249      -2.6292      2.00000
    250      -2.5991      2.00000
    251      -2.5832      2.00000
    252      -2.5515      2.00000
    253      -2.5383      2.00000
    254      -2.5307      2.00000
    255      -2.5076      2.00000
    256      -2.4968      2.00000
    257      -2.4859      2.00000
    258      -2.4523      2.00000
    259      -2.4199      2.00000
    260      -2.4028      2.00000
    261      -2.3882      2.00000
    262      -2.3697      2.00000
    263      -2.3631      2.00000
    264      -2.3332      2.00000
    265      -2.2950      2.00000
    266      -2.2828      2.00000
    267      -2.2737      2.00000
    268      -2.2358      2.00000
    269      -2.2260      2.00000
    270      -2.2165      2.00000
    271      -2.1741      2.00000
    272      -2.1463      2.00000
    273      -2.1233      2.00000
    274      -2.1016      2.00000
    275      -2.0667      2.00000
    276      -1.9463      2.00000
    277      -1.6333      2.00000
    278      -1.2352      2.00000
    279      -1.1880      2.00000
    280      -1.1068      2.00000
    281      -1.0816      2.00000
    282      -1.0213      2.00000
    283      -0.9639      2.00000
    284      -0.9454      2.00000
    285      -0.9228      2.00000
    286      -0.8655      2.00000
    287      -0.8475      2.00000
    288      -0.8165      2.00000
    289      -0.8093      2.00000
    290      -0.7871      2.00000
    291      -0.7663      2.00000
    292      -0.7354      2.00000
    293      -0.7210      2.00000
    294      -0.7086      2.00000
    295      -0.6932      2.00000
    296      -0.6815      2.00000
    297      -0.6436      2.00000
    298      -0.6199      2.00000
    299      -0.6184      2.00000
    300      -0.6042      2.00000
    301      -0.5765      2.00000
    302      -0.5648      2.00000
    303      -0.5553      2.00000
    304      -0.5287      2.00000
    305      -0.5250      2.00000
    306      -0.4884      2.00000
    307      -0.4692      2.00000
    308      -0.4652      2.00000
    309      -0.4574      2.00000
    310      -0.4308      2.00000
    311      -0.4113      2.00000
    312      -0.4026      2.00000
    313      -0.3673      2.00000
    314      -0.3631      2.00000
    315      -0.3508      2.00000
    316      -0.3332      2.00000
    317      -0.3230      2.00000
    318      -0.3150      2.00000
    319      -0.2975      2.00000
    320      -0.2785      2.00000
    321      -0.2751      2.00000
    322      -0.2443      2.00000
    323      -0.2416      2.00000
    324      -0.2384      2.00000
    325      -0.2170      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1551      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1314      2.00000
    332      -0.1151      2.00000
    333      -0.0722      2.00000
    334      -0.0590      2.00000
    335      -0.0352      2.00000
    336      -0.0210      2.00000
    337      -0.0041      2.00000
    338       0.0004      2.00000
    339       0.0270      2.00000
    340       0.0415      2.00000
    341       0.0627      2.00000
    342       0.0761      2.00000
    343       0.0888      2.00000
    344       0.1273      2.00000
    345       0.1580      2.00000
    346       0.1741      2.00000
    347       0.1779      2.00000
    348       0.2060      2.00000
    349       0.2235      2.00000
    350       0.2382      2.00000
    351       0.2544      2.00000
    352       0.2730      2.00000
    353       0.3017      2.00000
    354       0.3197      2.00000
    355       0.3305      2.00000
    356       0.3658      2.00000
    357       0.3917      2.00000
    358       0.4159      2.00000
    359       0.4391      2.00000
    360       0.4617      2.00000
    361       0.4830      2.00000
    362       0.5080      2.00000
    363       0.5321      2.00000
    364       0.5677      2.00000
    365       0.6234      2.00000
    366       0.6746      2.00000
    367       0.6852      2.00000
    368       0.7051      2.00000
    369       0.7087      2.00000
    370       0.7694      2.00000
    371       0.8241      2.00000
    372       0.8781      2.00000
    373       0.9256      2.00000
    374       0.9625      2.00000
    375       0.9926      2.00000
    376       1.0119      2.00000
    377       1.0446      2.00000
    378       1.0593      2.00000
    379       1.0798      2.00000
    380       1.0861      2.00000
    381       1.1163      2.00000
    382       1.1200      2.00000
    383       1.1369      2.00000
    384       1.1630      2.00000
    385       1.1870      2.00000
    386       1.1959      2.00000
    387       1.2153      2.00000
    388       1.2347      2.00000
    389       1.2570      2.00000
    390       1.2615      2.00000
    391       1.2735      2.00000
    392       1.2842      2.00000
    393       1.2910      2.00000
    394       1.3144      2.00000
    395       1.3270      2.00000
    396       1.3373      2.00000
    397       1.3572      2.00000
    398       1.3715      2.00000
    399       1.3968      2.00000
    400       1.3998      2.00000
    401       1.4080      2.00000
    402       1.4196      2.00000
    403       1.4319      2.00000
    404       1.4421      2.00000
    405       1.4622      2.00000
    406       1.4727      2.00000
    407       1.4769      2.00000
    408       1.4856      2.00000
    409       1.4952      2.00000
    410       1.5032      2.00000
    411       1.5435      2.00000
    412       1.5543      2.00000
    413       1.5720      2.00000
    414       1.5836      2.00000
    415       1.5985      2.00000
    416       1.6161      2.00000
    417       1.6271      2.00000
    418       1.6690      2.00000
    419       1.6773      2.00000
    420       1.7120      2.00000
    421       1.7279      2.00000
    422       1.7317      2.00000
    423       1.7434      2.00000
    424       1.7566      2.00000
    425       1.7723      2.00000
    426       1.7988      2.00000
    427       1.8283      2.00000
    428       1.8835      2.00000
    429       1.9163      2.00000
    430       1.9347      2.00000
    431       1.9964      2.00000
    432       2.0289      2.00000
    433       7.6416      0.00000
    434       7.9542      0.00000
    435       8.0707      0.00000
    436       8.1188      0.00000
    437       8.1636      0.00000
    438       8.1961      0.00000
    439       8.3056      0.00000
    440       8.3938      0.00000
    441       8.4004      0.00000
    442       8.4382      0.00000
    443       8.4686      0.00000
    444       8.4911      0.00000
    445       8.5246      0.00000
    446       8.5714      0.00000
    447       8.6097      0.00000
    448       8.6159      0.00000
    449       8.6474      0.00000
    450       8.7064      0.00000
    451       8.7372      0.00000
    452       8.7735      0.00000
    453       8.7863      0.00000
    454       8.8003      0.00000
    455       8.8142      0.00000
    456       8.8318      0.00000
    457       8.8551      0.00000
    458       8.9018      0.00000
    459       8.9147      0.00000
    460       8.9177      0.00000
    461       8.9471      0.00000
    462       8.9542      0.00000
    463       8.9778      0.00000
    464       8.9895      0.00000
    465       9.0286      0.00000
    466       9.0447      0.00000
    467       9.0701      0.00000
    468       9.0780      0.00000
    469       9.1029      0.00000
    470       9.1158      0.00000
    471       9.1247      0.00000
    472       9.1397      0.00000
    473       9.1600      0.00000
    474       9.1806      0.00000
    475       9.1941      0.00000
    476       9.2046      0.00000
    477       9.2389      0.00000
    478       9.2431      0.00000
    479       9.2550      0.00000
    480       9.2823      0.00000
    481       9.2861      0.00000
    482       9.2972      0.00000
    483       9.3152      0.00000
    484       9.3311      0.00000
    485       9.3390      0.00000
    486       9.3457      0.00000
    487       9.3596      0.00000
    488       9.3761      0.00000
    489       9.3837      0.00000
    490       9.4052      0.00000
    491       9.4271      0.00000
    492       9.4501      0.00000
    493       9.4591      0.00000
    494       9.4673      0.00000
    495       9.4833      0.00000
    496       9.5014      0.00000
    497       9.5150      0.00000
    498       9.5263      0.00000
    499       9.5431      0.00000
    500       9.5504      0.00000
    501       9.5713      0.00000
    502       9.5810      0.00000
    503       9.5865      0.00000
    504       9.5959      0.00000
    505       9.6132      0.00000
    506       9.6230      0.00000
    507       9.6415      0.00000
    508       9.6523      0.00000
    509       9.6533      0.00000
    510       9.6744      0.00000
    511       9.6841      0.00000
    512       9.6946      0.00000
    513       9.7138      0.00000
    514       9.7328      0.00000
    515       9.7563      0.00000
    516       9.7741      0.00000
    517       9.7900      0.00000
    518       9.7931      0.00000
    519       9.8018      0.00000
    520       9.8361      0.00000
    521       9.8524      0.00000
    522       9.8555      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3667      2.00000
      2     -36.2165      2.00000
      3     -36.1938      2.00000
      4     -36.1674      2.00000
      5     -36.1492      2.00000
      6     -36.0875      2.00000
      7     -36.0683      2.00000
      8     -36.0201      2.00000
      9     -35.9745      2.00000
     10     -35.9600      2.00000
     11     -35.9222      2.00000
     12     -35.8772      2.00000
     13     -35.8529      2.00000
     14     -35.8439      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6845      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5896      2.00000
     23     -35.5784      2.00000
     24     -35.5767      2.00000
     25     -35.5045      2.00000
     26     -35.5020      2.00000
     27     -35.4923      2.00000
     28     -35.4727      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6408      2.00000
     32     -18.5425      2.00000
     33     -18.5184      2.00000
     34     -18.4415      2.00000
     35     -18.3491      2.00000
     36     -18.3206      2.00000
     37     -18.2700      2.00000
     38     -18.2399      2.00000
     39     -18.2015      2.00000
     40     -18.1707      2.00000
     41     -18.1085      2.00000
     42     -18.0846      2.00000
     43     -18.0825      2.00000
     44     -18.0611      2.00000
     45     -18.0298      2.00000
     46     -18.0006      2.00000
     47     -17.9809      2.00000
     48     -17.9271      2.00000
     49     -17.8630      2.00000
     50     -17.6215      2.00000
     51     -17.5418      2.00000
     52     -17.5049      2.00000
     53     -17.4924      2.00000
     54     -17.4808      2.00000
     55     -17.4508      2.00000
     56     -17.3915      2.00000
     57     -17.3719      2.00000
     58     -17.3452      2.00000
     59     -17.3337      2.00000
     60     -17.3226      2.00000
     61     -17.3039      2.00000
     62     -17.2921      2.00000
     63     -17.2797      2.00000
     64     -17.2686      2.00000
     65     -17.2445      2.00000
     66     -17.2362      2.00000
     67     -17.2137      2.00000
     68     -17.2085      2.00000
     69     -17.1947      2.00000
     70     -17.1718      2.00000
     71     -17.1657      2.00000
     72     -17.1441      2.00000
     73     -17.1346      2.00000
     74     -17.1264      2.00000
     75     -17.1130      2.00000
     76     -17.1125      2.00000
     77     -17.0977      2.00000
     78     -17.0780      2.00000
     79     -17.0733      2.00000
     80     -17.0605      2.00000
     81     -17.0527      2.00000
     82     -17.0399      2.00000
     83     -17.0367      2.00000
     84     -17.0180      2.00000
     85     -17.0106      2.00000
     86     -16.9927      2.00000
     87     -16.9853      2.00000
     88     -16.9769      2.00000
     89     -16.9687      2.00000
     90     -16.9621      2.00000
     91     -16.9584      2.00000
     92     -16.9453      2.00000
     93     -16.9401      2.00000
     94     -16.9234      2.00000
     95     -16.9097      2.00000
     96     -16.9005      2.00000
     97     -16.8882      2.00000
     98     -16.8840      2.00000
     99     -16.8721      2.00000
    100     -16.8625      2.00000
    101     -16.8508      2.00000
    102     -16.8439      2.00000
    103     -16.8321      2.00000
    104     -16.8265      2.00000
    105     -16.8205      2.00000
    106     -16.8147      2.00000
    107     -16.7874      2.00000
    108     -16.7746      2.00000
    109     -16.7653      2.00000
    110     -16.7569      2.00000
    111     -16.7456      2.00000
    112     -16.7435      2.00000
    113     -16.7300      2.00000
    114     -16.7221      2.00000
    115     -16.7169      2.00000
    116     -16.7141      2.00000
    117     -16.7087      2.00000
    118     -16.6892      2.00000
    119     -16.6705      2.00000
    120     -16.6418      2.00000
    121     -16.6400      2.00000
    122     -16.6312      2.00000
    123     -16.6173      2.00000
    124     -16.6082      2.00000
    125     -16.5992      2.00000
    126     -16.5878      2.00000
    127     -16.5862      2.00000
    128     -16.5753      2.00000
    129     -16.5533      2.00000
    130     -16.5492      2.00000
    131     -16.5402      2.00000
    132     -16.5174      2.00000
    133     -16.4875      2.00000
    134     -16.4691      2.00000
    135     -16.4486      2.00000
    136     -16.4126      2.00000
    137     -16.3993      2.00000
    138     -16.3809      2.00000
    139     -16.3573      2.00000
    140     -15.7551      2.00000
    141     -15.6757      2.00000
    142     -15.6388      2.00000
    143     -15.5993      2.00000
    144     -15.5560      2.00000
    145     -15.5079      2.00000
    146     -15.4932      2.00000
    147     -15.4833      2.00000
    148     -15.4575      2.00000
    149     -15.4372      2.00000
    150     -15.4045      2.00000
    151     -15.3799      2.00000
    152     -15.3613      2.00000
    153     -15.3485      2.00000
    154     -15.3433      2.00000
    155     -15.3370      2.00000
    156     -15.3153      2.00000
    157     -15.2887      2.00000
    158     -15.2709      2.00000
    159     -15.2598      2.00000
    160     -15.2436      2.00000
    161     -15.2274      2.00000
    162     -15.2137      2.00000
    163     -15.1935      2.00000
    164     -15.1911      2.00000
    165     -15.1862      2.00000
    166     -15.1591      2.00000
    167     -15.1487      2.00000
    168     -15.1450      2.00000
    169     -15.1345      2.00000
    170     -15.1236      2.00000
    171     -15.0969      2.00000
    172     -15.0855      2.00000
    173     -15.0732      2.00000
    174     -15.0618      2.00000
    175     -15.0558      2.00000
    176     -15.0539      2.00000
    177     -15.0211      2.00000
    178     -15.0165      2.00000
    179     -15.0112      2.00000
    180     -14.9771      2.00000
    181     -14.9720      2.00000
    182     -14.9523      2.00000
    183     -14.9380      2.00000
    184     -14.9275      2.00000
    185     -14.9003      2.00000
    186     -14.8968      2.00000
    187     -14.8846      2.00000
    188     -14.8644      2.00000
    189     -14.8425      2.00000
    190     -14.8395      2.00000
    191     -14.8056      2.00000
    192     -14.7805      2.00000
    193     -14.7732      2.00000
    194     -14.7468      2.00000
    195     -14.6418      2.00000
    196     -14.6320      2.00000
    197     -14.5257      2.00000
    198     -14.4746      2.00000
    199      -6.1780      2.00000
    200      -5.3938      2.00000
    201      -5.2690      2.00000
    202      -5.1751      2.00000
    203      -5.1446      2.00000
    204      -5.0432      2.00000
    205      -5.0165      2.00000
    206      -5.0057      2.00000
    207      -4.9494      2.00000
    208      -4.9211      2.00000
    209      -4.9071      2.00000
    210      -4.8219      2.00000
    211      -4.7952      2.00000
    212      -4.7915      2.00000
    213      -4.7080      2.00000
    214      -4.6908      2.00000
    215      -4.6644      2.00000
    216      -4.6153      2.00000
    217      -4.5483      2.00000
    218      -3.5225      2.00000
    219      -3.3811      2.00000
    220      -3.3030      2.00000
    221      -3.2560      2.00000
    222      -3.1820      2.00000
    223      -3.1510      2.00000
    224      -3.1117      2.00000
    225      -3.0910      2.00000
    226      -3.0671      2.00000
    227      -3.0358      2.00000
    228      -3.0127      2.00000
    229      -2.9977      2.00000
    230      -2.9837      2.00000
    231      -2.9781      2.00000
    232      -2.9504      2.00000
    233      -2.9263      2.00000
    234      -2.8768      2.00000
    235      -2.8609      2.00000
    236      -2.8173      2.00000
    237      -2.8075      2.00000
    238      -2.7735      2.00000
    239      -2.7598      2.00000
    240      -2.7545      2.00000
    241      -2.7412      2.00000
    242      -2.7288      2.00000
    243      -2.7228      2.00000
    244      -2.6940      2.00000
    245      -2.6850      2.00000
    246      -2.6790      2.00000
    247      -2.6513      2.00000
    248      -2.6401      2.00000
    249      -2.6230      2.00000
    250      -2.5931      2.00000
    251      -2.5888      2.00000
    252      -2.5812      2.00000
    253      -2.5509      2.00000
    254      -2.5315      2.00000
    255      -2.5264      2.00000
    256      -2.5129      2.00000
    257      -2.4880      2.00000
    258      -2.4495      2.00000
    259      -2.4292      2.00000
    260      -2.4229      2.00000
    261      -2.4051      2.00000
    262      -2.3854      2.00000
    263      -2.3655      2.00000
    264      -2.3356      2.00000
    265      -2.3236      2.00000
    266      -2.2853      2.00000
    267      -2.2736      2.00000
    268      -2.2455      2.00000
    269      -2.2211      2.00000
    270      -2.2167      2.00000
    271      -2.1787      2.00000
    272      -2.1463      2.00000
    273      -2.1267      2.00000
    274      -2.0970      2.00000
    275      -2.0624      2.00000
    276      -1.9478      2.00000
    277      -1.6329      2.00000
    278      -1.3530      2.00000
    279      -1.2036      2.00000
    280      -1.0923      2.00000
    281      -1.0441      2.00000
    282      -1.0132      2.00000
    283      -0.9826      2.00000
    284      -0.9358      2.00000
    285      -0.9135      2.00000
    286      -0.8552      2.00000
    287      -0.8268      2.00000
    288      -0.8196      2.00000
    289      -0.7927      2.00000
    290      -0.7738      2.00000
    291      -0.7540      2.00000
    292      -0.7387      2.00000
    293      -0.7252      2.00000
    294      -0.7023      2.00000
    295      -0.6835      2.00000
    296      -0.6692      2.00000
    297      -0.6460      2.00000
    298      -0.6410      2.00000
    299      -0.6205      2.00000
    300      -0.6028      2.00000
    301      -0.5988      2.00000
    302      -0.5817      2.00000
    303      -0.5535      2.00000
    304      -0.5354      2.00000
    305      -0.5066      2.00000
    306      -0.4943      2.00000
    307      -0.4707      2.00000
    308      -0.4580      2.00000
    309      -0.4448      2.00000
    310      -0.4395      2.00000
    311      -0.4042      2.00000
    312      -0.3903      2.00000
    313      -0.3644      2.00000
    314      -0.3509      2.00000
    315      -0.3467      2.00000
    316      -0.3294      2.00000
    317      -0.3186      2.00000
    318      -0.3132      2.00000
    319      -0.2997      2.00000
    320      -0.2850      2.00000
    321      -0.2634      2.00000
    322      -0.2472      2.00000
    323      -0.2343      2.00000
    324      -0.2221      2.00000
    325      -0.2182      2.00000
    326      -0.1943      2.00000
    327      -0.1781      2.00000
    328      -0.1609      2.00000
    329      -0.1390      2.00000
    330      -0.1339      2.00000
    331      -0.1204      2.00000
    332      -0.1022      2.00000
    333      -0.0878      2.00000
    334      -0.0680      2.00000
    335      -0.0397      2.00000
    336      -0.0211      2.00000
    337      -0.0120      2.00000
    338       0.0028      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0618      2.00000
    342       0.0917      2.00000
    343       0.0990      2.00000
    344       0.1228      2.00000
    345       0.1468      2.00000
    346       0.1811      2.00000
    347       0.1909      2.00000
    348       0.2009      2.00000
    349       0.2164      2.00000
    350       0.2384      2.00000
    351       0.2459      2.00000
    352       0.2742      2.00000
    353       0.2978      2.00000
    354       0.3240      2.00000
    355       0.3303      2.00000
    356       0.3708      2.00000
    357       0.3900      2.00000
    358       0.4185      2.00000
    359       0.4356      2.00000
    360       0.4653      2.00000
    361       0.4833      2.00000
    362       0.5102      2.00000
    363       0.5314      2.00000
    364       0.5654      2.00000
    365       0.6223      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7038      2.00000
    369       0.7169      2.00000
    370       0.7933      2.00000
    371       0.8494      2.00000
    372       0.8879      2.00000
    373       0.9199      2.00000
    374       0.9353      2.00000
    375       0.9705      2.00000
    376       1.0029      2.00000
    377       1.0523      2.00000
    378       1.0739      2.00000
    379       1.0885      2.00000
    380       1.0952      2.00000
    381       1.0965      2.00000
    382       1.1132      2.00000
    383       1.1206      2.00000
    384       1.1459      2.00000
    385       1.1890      2.00000
    386       1.1942      2.00000
    387       1.2176      2.00000
    388       1.2285      2.00000
    389       1.2387      2.00000
    390       1.2675      2.00000
    391       1.2740      2.00000
    392       1.2873      2.00000
    393       1.3062      2.00000
    394       1.3223      2.00000
    395       1.3261      2.00000
    396       1.3285      2.00000
    397       1.3451      2.00000
    398       1.3614      2.00000
    399       1.3861      2.00000
    400       1.3961      2.00000
    401       1.4061      2.00000
    402       1.4098      2.00000
    403       1.4352      2.00000
    404       1.4422      2.00000
    405       1.4672      2.00000
    406       1.4742      2.00000
    407       1.4822      2.00000
    408       1.4856      2.00000
    409       1.5071      2.00000
    410       1.5149      2.00000
    411       1.5558      2.00000
    412       1.5639      2.00000
    413       1.5744      2.00000
    414       1.5856      2.00000
    415       1.5954      2.00000
    416       1.6182      2.00000
    417       1.6280      2.00000
    418       1.6458      2.00000
    419       1.6786      2.00000
    420       1.7073      2.00000
    421       1.7168      2.00000
    422       1.7300      2.00000
    423       1.7477      2.00000
    424       1.7623      2.00000
    425       1.7719      2.00000
    426       1.7973      2.00000
    427       1.8236      2.00000
    428       1.8882      2.00000
    429       1.9193      2.00000
    430       1.9348      2.00000
    431       1.9965      2.00000
    432       2.0257      2.00000
    433       7.5818      0.00000
    434       7.9549      0.00000
    435       8.0349      0.00000
    436       8.1151      0.00000
    437       8.1502      0.00000
    438       8.1749      0.00000
    439       8.3368      0.00000
    440       8.3602      0.00000
    441       8.4091      0.00000
    442       8.4265      0.00000
    443       8.4917      0.00000
    444       8.5115      0.00000
    445       8.5321      0.00000
    446       8.5780      0.00000
    447       8.6362      0.00000
    448       8.6474      0.00000
    449       8.6660      0.00000
    450       8.6710      0.00000
    451       8.7371      0.00000
    452       8.7513      0.00000
    453       8.7641      0.00000
    454       8.8000      0.00000
    455       8.8235      0.00000
    456       8.8276      0.00000
    457       8.8494      0.00000
    458       8.8727      0.00000
    459       8.9176      0.00000
    460       8.9257      0.00000
    461       8.9522      0.00000
    462       8.9757      0.00000
    463       8.9859      0.00000
    464       9.0048      0.00000
    465       9.0243      0.00000
    466       9.0449      0.00000
    467       9.0622      0.00000
    468       9.0944      0.00000
    469       9.0974      0.00000
    470       9.1226      0.00000
    471       9.1420      0.00000
    472       9.1610      0.00000
    473       9.1727      0.00000
    474       9.1865      0.00000
    475       9.1956      0.00000
    476       9.2182      0.00000
    477       9.2305      0.00000
    478       9.2435      0.00000
    479       9.2656      0.00000
    480       9.2802      0.00000
    481       9.2884      0.00000
    482       9.2963      0.00000
    483       9.3056      0.00000
    484       9.3196      0.00000
    485       9.3311      0.00000
    486       9.3555      0.00000
    487       9.3701      0.00000
    488       9.3763      0.00000
    489       9.4017      0.00000
    490       9.4241      0.00000
    491       9.4275      0.00000
    492       9.4337      0.00000
    493       9.4493      0.00000
    494       9.4667      0.00000
    495       9.4846      0.00000
    496       9.5012      0.00000
    497       9.5226      0.00000
    498       9.5348      0.00000
    499       9.5492      0.00000
    500       9.5633      0.00000
    501       9.5661      0.00000
    502       9.5728      0.00000
    503       9.5872      0.00000
    504       9.6098      0.00000
    505       9.6140      0.00000
    506       9.6340      0.00000
    507       9.6562      0.00000
    508       9.6644      0.00000
    509       9.6738      0.00000
    510       9.6813      0.00000
    511       9.7003      0.00000
    512       9.7195      0.00000
    513       9.7310      0.00000
    514       9.7427      0.00000
    515       9.7462      0.00000
    516       9.7640      0.00000
    517       9.7748      0.00000
    518       9.8030      0.00000
    519       9.8161      0.00000
    520       9.8361      0.00000
    521       9.8486      0.00000
    522       9.8511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.084   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.084   0.026  -8.592  -0.053  -0.035  10.339   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.275
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.035
  0.083  -0.105  -0.035  10.339   0.070   0.047 -12.291  -0.095
  0.054  -0.069  -0.026   0.070  10.275   0.035  -0.095 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16965.11355-16736.29361-15833.47497    30.37651    25.36514     7.02976
  Hartree  5547.19225  5651.17713  6121.72604    10.90777    19.67981     6.88999
  E(xc)   -4053.92429 -4053.09902 -4048.89355     0.22344     0.14028     0.03550
  Local   -1858.90940 -2162.19572 -3502.67943   -30.02960   -47.13644   -14.65205
  n-local -2182.67826 -2181.12179 -2199.55665     1.05778     0.20654     0.30215
  augment  1164.26803  1162.41773  1166.42267    -0.90140     0.18915     0.02062
  Kinetic 15136.68766 15103.47615 15082.70607   -16.15773     1.55303     0.03976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.57407   -51.73564   -49.84634    -4.52323    -0.00249    -0.33428
  in kB     -47.49927   -50.59088   -48.74339    -4.42314    -0.00243    -0.32688
  external pressure =      -48.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.422E+01 0.101E+03   -.112E+03 0.524E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.745E-04 0.161E-03 -.196E-04
   0.102E+03 0.284E+01 0.106E+03   -.122E+03 0.436E+01 -.133E+03   0.196E+02 -.720E+01 0.267E+02   -.410E-04 0.333E-05 0.764E-05
   0.105E+03 0.713E+01 0.900E+02   -.122E+03 0.253E+01 -.116E+03   0.170E+02 -.966E+01 0.264E+02   -.806E-04 -.957E-04 0.992E-04
   -.912E+02 0.145E+01 -.960E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.239E-03 0.128E-03 0.357E-04
   -.109E+03 -.728E+01 -.111E+03   0.126E+03 -.132E+01 0.139E+03   -.177E+02 0.860E+01 -.281E+02   0.846E-04 -.162E-03 -.709E-06
   -.875E+02 -.141E+01 -.101E+03   0.104E+03 -.915E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.243E-04 -.568E-05 0.200E-04
   -.510E+02 0.790E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.691E+00 0.200E+02 0.267E+02   0.198E-03 0.816E-04 0.605E-04
   -.650E+02 0.862E+02 0.102E+03   0.684E+02 -.107E+03 -.129E+03   -.345E+01 0.210E+02 0.267E+02   0.277E-03 -.322E-04 0.199E-03
   -.674E+02 0.898E+02 0.816E+02   0.675E+02 -.111E+03 -.106E+03   -.651E-01 0.208E+02 0.248E+02   0.357E-04 -.130E-03 0.111E-03
   0.461E+02 -.773E+02 -.889E+02   -.446E+02 0.969E+02 0.115E+03   -.158E+01 -.196E+02 -.260E+02   -.251E-04 0.100E-03 0.150E-03
   0.710E+02 -.910E+02 -.110E+03   -.740E+02 0.112E+03 0.137E+03   0.304E+01 -.208E+02 -.272E+02   -.262E-03 -.818E-04 -.183E-03
   0.452E+02 -.762E+02 -.100E+03   -.444E+02 0.960E+02 0.127E+03   -.818E+00 -.198E+02 -.273E+02   0.324E-04 0.204E-03 -.912E-05
   -.424E+02 -.834E+02 0.100E+03   0.592E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.374E-04 0.262E-03 -.356E-04
   -.443E+02 -.902E+02 0.102E+03   0.618E+02 0.102E+03 -.129E+03   -.175E+02 -.116E+02 0.268E+02   0.814E-04 -.412E-03 -.280E-04
   -.508E+02 -.923E+02 0.972E+02   0.683E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   -.953E-04 0.625E-04 -.402E-04
   0.429E+02 0.754E+02 -.102E+03   -.602E+02 -.836E+02 0.129E+03   0.173E+02 0.824E+01 -.268E+02   0.129E-03 0.200E-03 0.136E-03
   0.568E+02 0.867E+02 -.118E+03   -.727E+02 -.998E+02 0.143E+03   0.159E+02 0.130E+02 -.248E+02   0.106E-04 -.325E-03 -.180E-03
   0.419E+02 0.774E+02 -.102E+03   -.592E+02 -.871E+02 0.129E+03   0.173E+02 0.964E+01 -.274E+02   0.373E-04 0.652E-04 -.292E-04
   -.926E+02 -.366E+01 0.101E+03   0.110E+03 -.567E+01 -.129E+03   -.176E+02 0.933E+01 0.273E+02   0.622E-04 0.184E-03 0.115E-03
   -.883E+02 0.652E+01 0.968E+02   0.106E+03 -.167E+02 -.125E+03   -.173E+02 0.101E+02 0.282E+02   -.458E-03 -.538E-03 -.314E-03
   -.917E+02 -.166E+01 0.101E+03   0.109E+03 -.794E+01 -.128E+03   -.175E+02 0.960E+01 0.263E+02   0.166E-04 0.527E-04 0.594E-04
   0.874E+02 -.120E+01 -.101E+03   -.104E+03 0.119E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.622E-04 0.140E-03 0.140E-03
   0.853E+02 -.390E+01 -.929E+02   -.100E+03 0.154E+02 0.120E+03   0.150E+02 -.115E+02 -.273E+02   0.101E-03 -.111E-03 -.105E-03
   0.876E+02 0.264E+00 -.991E+02   -.105E+03 0.104E+02 0.127E+03   0.173E+02 -.106E+02 -.279E+02   0.687E-05 0.663E-04 0.142E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.493E+00 -.200E+02 0.273E+02   0.293E-03 0.138E-03 -.341E-04
   0.514E+02 -.730E+02 0.926E+02   -.512E+02 0.922E+02 -.121E+03   -.178E+00 -.192E+02 0.284E+02   0.213E-03 -.368E-03 -.191E-03
   0.470E+02 -.766E+02 0.105E+03   -.471E+02 0.961E+02 -.131E+03   0.158E+00 -.195E+02 0.267E+02   0.105E-03 0.360E-04 -.649E-04
   -.438E+02 0.749E+02 -.101E+03   0.425E+02 -.942E+02 0.128E+03   0.129E+01 0.193E+02 -.271E+02   0.646E-04 0.214E-03 0.134E-03
   -.507E+02 0.761E+02 -.843E+02   0.486E+02 -.950E+02 0.111E+03   0.213E+01 0.189E+02 -.262E+02   -.614E-04 -.380E-04 -.103E-03
   -.452E+02 0.699E+02 -.992E+02   0.444E+02 -.892E+02 0.128E+03   0.743E+00 0.193E+02 -.285E+02   -.217E-03 0.117E-03 0.205E-03
   0.399E+02 0.826E+02 0.103E+03   -.567E+02 -.936E+02 -.130E+03   0.168E+02 0.110E+02 0.273E+02   0.190E-04 0.164E-04 0.910E-04
   0.511E+02 0.569E+02 0.909E+02   -.684E+02 -.613E+02 -.120E+03   0.174E+02 0.440E+01 0.289E+02   0.774E-04 0.278E-03 -.328E-03
   0.426E+02 0.786E+02 0.106E+03   -.594E+02 -.882E+02 -.133E+03   0.168E+02 0.959E+01 0.267E+02   -.613E-04 0.183E-03 0.147E-04
   -.430E+02 -.753E+02 -.101E+03   0.605E+02 0.839E+02 0.128E+03   -.175E+02 -.862E+01 -.271E+02   0.173E-03 0.253E-03 0.162E-03
   -.468E+02 -.606E+02 -.107E+03   0.634E+02 0.681E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.613E-04 0.420E-03 -.248E-03
   -.405E+02 -.730E+02 -.983E+02   0.581E+02 0.807E+02 0.127E+03   -.176E+02 -.773E+01 -.284E+02   -.896E-05 0.107E-05 0.580E-04
   -.655E+02 -.238E+02 0.754E+00   0.913E+02 0.429E+02 -.665E+00   -.258E+02 -.191E+02 -.892E-01   0.141E-03 0.176E-03 0.152E-04
   -.671E+02 -.232E+02 0.242E+01   0.927E+02 0.436E+02 -.199E+01   -.256E+02 -.203E+02 -.436E+00   -.733E-04 0.129E-03 0.729E-04
   -.743E+02 -.193E+02 0.984E+01   0.100E+03 0.374E+02 -.104E+02   -.262E+02 -.181E+02 0.523E+00   0.494E-04 -.246E-04 0.542E-04
   0.666E+02 0.234E+02 0.259E+01   -.926E+02 -.420E+02 -.267E+01   0.260E+02 0.187E+02 0.746E-01   0.110E-03 0.834E-04 0.282E-04
   0.783E+02 0.171E+02 -.266E+01   -.102E+03 -.384E+02 0.228E+01   0.240E+02 0.213E+02 0.381E+00   -.169E-03 -.290E-04 -.980E-04
   0.615E+02 0.239E+02 -.344E+00   -.872E+02 -.431E+02 0.719E+00   0.257E+02 0.192E+02 -.375E+00   0.205E-05 0.980E-04 -.281E-04
   0.521E+02 -.409E+02 -.116E+01   -.816E+02 0.536E+02 0.131E+01   0.295E+02 -.127E+02 -.148E+00   0.974E-06 0.160E-03 0.616E-04
   0.534E+02 -.387E+02 0.224E+01   -.833E+02 0.514E+02 -.253E+01   0.299E+02 -.126E+02 0.289E+00   0.878E-04 0.432E-04 -.116E-03
   0.515E+02 -.414E+02 -.160E+00   -.805E+02 0.551E+02 0.107E+01   0.290E+02 -.137E+02 -.906E+00   -.107E-03 0.187E-03 0.580E-04
   -.512E+02 0.450E+02 0.143E+01   0.804E+02 -.579E+02 -.197E+01   -.291E+02 0.129E+02 0.542E+00   0.137E-03 0.161E-03 0.116E-03
   -.558E+02 0.224E+02 -.809E+01   0.861E+02 -.340E+02 0.803E+01   -.303E+02 0.116E+02 0.645E-01   0.137E-03 -.126E-03 -.798E-04
   -.517E+02 0.437E+02 0.166E+01   0.812E+02 -.563E+02 -.157E+01   -.295E+02 0.126E+02 -.916E-01   0.703E-05 0.113E-03 -.641E-04
   0.108E+02 0.665E+02 0.232E+00   -.702E+01 -.984E+02 -.138E+00   -.378E+01 0.319E+02 -.945E-01   0.142E-03 0.175E-03 0.145E-05
   -.597E+01 0.659E+02 -.512E+01   0.114E+02 -.982E+02 0.606E+01   -.544E+01 0.323E+02 -.938E+00   0.913E-04 -.631E-04 -.113E-03
   0.178E+02 0.700E+02 -.431E+01   -.146E+02 -.102E+03 0.535E+01   -.316E+01 0.317E+02 -.104E+01   -.135E-03 -.966E-04 0.965E-04
   -.924E+01 -.682E+02 -.192E+01   0.560E+01 0.100E+03 0.203E+01   0.364E+01 -.319E+02 -.112E+00   0.204E-03 0.119E-03 0.230E-03
   0.125E+02 -.575E+02 -.324E+01   -.192E+02 0.889E+02 0.282E+01   0.675E+01 -.313E+02 0.423E+00   -.195E-04 0.480E-04 -.143E-03
   -.946E+01 -.669E+02 0.347E+01   0.559E+01 0.988E+02 -.350E+01   0.387E+01 -.319E+02 0.338E-01   0.139E-04 0.991E-04 0.422E-04
   -.858E+02 0.131E+02 0.223E+01   0.114E+03 0.175E+01 -.290E+01   -.285E+02 -.148E+02 0.671E+00   0.193E-03 0.177E-03 0.644E-04
   -.786E+02 0.674E+01 0.194E+02   0.106E+03 0.897E+01 -.227E+02   -.275E+02 -.157E+02 0.324E+01   0.132E-04 0.541E-04 -.861E-05
   -.874E+02 0.124E+02 -.358E+01   0.116E+03 0.237E+01 0.362E+01   -.289E+02 -.148E+02 -.443E-01   0.304E-04 -.142E-03 -.203E-03
   0.840E+02 -.137E+02 0.261E+01   -.112E+03 -.119E+01 -.331E+01   0.285E+02 0.149E+02 0.697E+00   0.211E-03 0.209E-03 0.121E-03
   0.703E+02 0.678E+01 -.462E+00   -.971E+02 -.233E+02 0.409E+00   0.268E+02 0.165E+02 0.553E-01   -.259E-03 -.134E-03 0.406E-03
   0.854E+02 -.127E+02 0.710E+01   -.114E+03 -.211E+01 -.792E+01   0.283E+02 0.149E+02 0.819E+00   0.975E-04 0.949E-07 0.265E-04
   0.321E+02 -.810E+02 0.460E+01   -.591E+02 0.982E+02 -.555E+01   0.270E+02 -.172E+02 0.942E+00   0.105E-03 0.142E-03 -.922E-05
   0.416E+02 -.734E+02 0.890E+01   -.693E+02 0.899E+02 -.114E+02   0.277E+02 -.165E+02 0.247E+01   0.394E-04 -.399E-04 -.887E-04
   0.324E+02 -.847E+02 0.564E+01   -.596E+02 0.103E+03 -.658E+01   0.273E+02 -.178E+02 0.945E+00   -.297E-04 0.108E-03 -.264E-03
   -.350E+02 0.834E+02 0.194E+01   0.622E+02 -.101E+03 -.242E+01   -.272E+02 0.176E+02 0.488E+00   0.158E-03 0.283E-04 0.147E-03
   -.568E+02 0.579E+02 -.199E+02   0.850E+02 -.718E+02 0.218E+02   -.282E+02 0.139E+02 -.196E+01   -.138E-03 0.300E-05 0.428E-03
   -.316E+02 0.807E+02 0.248E+01   0.586E+02 -.979E+02 -.257E+01   -.270E+02 0.173E+02 0.973E-01   0.971E-04 0.111E-03 0.703E-04
   0.557E+02 0.674E+02 0.240E+01   -.572E+02 -.995E+02 -.322E+01   0.142E+01 0.321E+02 0.823E+00   0.181E-04 0.131E-03 0.910E-04
   0.574E+02 0.685E+02 0.955E+01   -.594E+02 -.100E+03 -.108E+02   0.194E+01 0.320E+02 0.120E+01   -.442E-04 -.128E-04 0.170E-03
   0.628E+02 0.686E+02 0.102E+02   -.651E+02 -.101E+03 -.117E+02   0.223E+01 0.321E+02 0.158E+01   -.210E-03 0.236E-04 -.236E-03
   -.547E+02 -.672E+02 0.493E+01   0.561E+02 0.992E+02 -.614E+01   -.147E+01 -.320E+02 0.121E+01   0.164E-04 0.190E-03 -.278E-05
   -.450E+02 -.622E+02 -.323E+02   0.457E+02 0.937E+02 0.389E+02   -.759E+00 -.315E+02 -.659E+01   -.610E-04 -.321E-03 0.637E-03
   -.532E+02 -.672E+02 0.103E+01   0.546E+02 0.992E+02 -.910E+00   -.135E+01 -.320E+02 -.125E+00   -.931E-04 0.866E-04 0.270E-04
   -.168E+00 0.187E+00 0.303E+02   0.130E+00 -.689E-01 -.632E+02   0.386E-01 -.118E+00 0.329E+02   0.119E-03 0.152E-03 0.188E-03
   -.215E+02 -.455E+02 0.327E+02   0.329E+02 0.718E+02 -.477E+02   -.114E+02 -.263E+02 0.150E+02   -.662E-03 -.890E-03 0.997E-03
   -.122E+00 0.165E+01 0.490E+02   -.384E+00 -.216E+01 -.814E+02   0.505E+00 0.517E+00 0.324E+02   -.732E-04 -.107E-04 0.691E-03
   0.287E-01 -.237E+01 0.225E+02   0.348E+00 0.346E+01 -.554E+02   -.376E+00 -.109E+01 0.330E+02   0.149E-03 0.105E-03 -.324E-04
   0.296E+02 0.664E+02 -.517E+02   -.415E+02 -.949E+02 0.662E+02   0.118E+02 0.286E+02 -.144E+02   -.577E-03 -.101E-02 -.146E-02
   0.186E-02 0.270E+00 0.301E+02   -.271E+00 -.552E+00 -.628E+02   0.270E+00 0.282E+00 0.328E+02   0.346E-05 0.743E-04 -.103E-03
   0.106E+03 0.452E+02 0.273E+01   -.104E+03 -.460E+02 -.275E+01   -.194E+01 0.818E+00 0.165E-01   -.840E-06 0.182E-03 0.650E-04
   0.114E+03 0.630E+02 0.134E+02   -.112E+03 -.622E+02 -.136E+02   -.273E+01 -.744E+00 0.244E+00   0.593E-05 0.538E-04 0.145E-04
   0.115E+03 0.342E+02 0.428E+02   -.113E+03 -.355E+02 -.412E+02   -.191E+01 0.133E+01 -.159E+01   -.139E-03 0.819E-04 -.326E-04
   -.106E+03 -.447E+02 -.314E+01   0.104E+03 0.455E+02 0.277E+01   0.189E+01 -.837E+00 0.372E+00   0.909E-04 0.120E-03 0.140E-03
   -.123E+03 -.583E+02 -.815E+01   0.120E+03 0.575E+02 0.919E+01   0.304E+01 0.734E+00 -.104E+01   0.939E-05 -.521E-04 -.263E-03
   -.107E+03 -.484E+02 0.111E+02   0.105E+03 0.491E+02 -.107E+02   0.200E+01 -.730E+00 -.446E+00   -.617E-04 0.125E-03 -.267E-04
   -.966E+02 0.703E+02 0.314E+01   0.963E+02 -.682E+02 -.315E+01   0.331E+00 -.211E+01 0.162E-01   0.908E-04 0.115E-03 0.273E-04
   -.100E+03 0.604E+02 0.533E+01   0.994E+02 -.584E+02 -.607E+01   0.100E+01 -.196E+01 0.740E+00   -.303E-03 0.416E-05 0.313E-03
   -.102E+03 0.710E+02 0.265E+02   0.102E+03 -.690E+02 -.256E+02   0.829E-02 -.201E+01 -.955E+00   -.133E-03 -.195E-03 0.261E-04
   0.931E+02 -.757E+02 -.324E+01   -.928E+02 0.736E+02 0.282E+01   -.260E+00 0.215E+01 0.423E+00   0.990E-04 0.169E-03 0.131E-03
   0.110E+03 -.478E+02 -.172E+02   -.108E+03 0.458E+02 0.173E+02   -.224E+01 0.206E+01 -.143E+00   -.109E-03 -.186E-03 -.120E-03
   0.929E+02 -.688E+02 0.116E+02   -.925E+02 0.667E+02 -.112E+02   -.350E+00 0.207E+01 -.420E+00   -.404E-05 0.104E-04 -.607E-04
   -.102E+02 -.118E+03 0.389E+01   0.863E+01 0.117E+03 -.389E+01   0.160E+01 0.132E+01 0.500E-02   0.155E-03 0.213E-03 0.380E-04
   0.204E+02 -.115E+03 -.189E+01   -.207E+02 0.113E+03 0.109E+01   0.323E+00 0.215E+01 0.800E+00   0.330E-03 -.453E-03 0.109E-03
   -.143E+02 -.123E+03 0.287E+02   0.124E+02 0.122E+03 -.279E+02   0.184E+01 0.119E+01 -.742E+00   0.155E-04 -.378E-04 0.437E-04
   0.107E+02 0.118E+03 -.679E+01   -.901E+01 -.116E+03 0.630E+01   -.167E+01 -.137E+01 0.482E+00   0.807E-04 0.156E-03 0.172E-03
   -.544E+02 0.105E+03 -.104E+02   0.535E+02 -.102E+03 0.109E+02   0.932E+00 -.260E+01 -.503E+00   -.163E-03 -.154E-03 -.239E-04
   0.117E+02 0.115E+03 0.120E+02   -.101E+02 -.114E+03 -.115E+02   -.160E+01 -.138E+01 -.488E+00   0.120E-03 0.159E-03 -.708E-04
   -.743E+01 0.332E+01 -.553E+02   0.755E+01 -.335E+01 0.550E+02   -.113E+00 0.227E-01 0.295E+00   0.168E-03 -.679E-04 0.116E-03
   0.130E+01 0.205E+02 -.463E+02   -.104E+01 -.205E+02 0.467E+02   -.258E+00 -.616E-03 -.404E+00   -.134E-03 0.391E-04 0.303E-03
   0.142E+00 0.341E+01 -.490E+02   -.932E-01 -.334E+01 0.493E+02   -.487E-01 -.704E-01 -.286E+00   0.155E-03 0.122E-03 0.833E-05
   0.110E+02 0.739E+01 0.443E+02   -.109E+02 -.715E+01 -.449E+02   -.142E+00 -.240E+00 0.590E+00   -.138E-03 0.281E-03 0.181E-03
   0.914E+01 -.139E+02 0.518E+02   -.942E+01 0.138E+02 -.511E+02   0.275E+00 0.722E-01 -.714E+00   -.173E-03 0.625E-04 -.253E-03
   0.108E+01 -.585E+00 0.547E+02   -.104E+01 0.561E+00 -.547E+02   -.453E-01 0.241E-01 0.248E-01   0.174E-04 0.915E-04 0.750E-04
   0.371E+01 -.110E+00 -.621E+02   -.361E+01 0.828E-01 0.618E+02   -.939E-01 0.281E-01 0.324E+00   0.224E-03 0.771E-04 0.151E-03
   0.695E+01 -.190E+02 -.558E+02   -.741E+01 0.188E+02 0.556E+02   0.466E+00 0.200E+00 0.254E+00   -.282E-04 -.146E-03 0.357E-05
   0.223E+01 0.423E+01 -.302E+02   -.212E+01 -.410E+01 0.313E+02   -.111E+00 -.132E+00 -.109E+01   0.812E-04 0.187E-04 -.136E-03
   -.610E+01 0.204E+01 0.438E+02   0.604E+01 -.204E+01 -.444E+02   0.666E-01 -.279E-02 0.564E+00   0.168E-04 0.179E-03 0.190E-04
   -.136E+02 -.827E+01 0.246E+02   0.134E+02 0.771E+01 -.258E+02   0.230E+00 0.568E+00 0.115E+01   -.687E-04 0.218E-03 0.508E-04
   0.328E+01 0.343E+01 0.734E+02   -.316E+01 -.336E+01 -.727E+02   -.124E+00 -.698E-01 -.685E+00   -.884E-05 -.124E-04 -.999E-04
   0.103E+02 0.411E+02 0.105E+01   -.113E+02 -.404E+02 -.948E+00   0.996E+00 -.740E+00 -.104E+00   0.881E-04 0.703E-04 0.386E-04
   0.698E+01 0.348E+02 0.669E+01   -.818E+01 -.344E+02 -.655E+01   0.120E+01 -.395E+00 -.140E+00   0.430E-04 0.834E-05 -.343E-04
   0.110E+02 0.425E+02 -.175E+01   -.121E+02 -.415E+02 0.223E+01   0.104E+01 -.963E+00 -.487E+00   -.342E-04 -.205E-03 -.280E-04
   -.835E+01 -.418E+02 0.183E+01   0.940E+01 0.409E+02 -.192E+01   -.105E+01 0.833E+00 0.818E-01   0.147E-03 0.153E-03 0.109E-03
   -.141E+02 -.323E+02 -.268E+01   0.159E+02 0.312E+02 0.263E+01   -.172E+01 0.106E+01 0.541E-01   -.146E-03 -.179E-03 0.384E-05
   -.861E+01 -.416E+02 0.345E+01   0.968E+01 0.409E+02 -.315E+01   -.107E+01 0.763E+00 -.300E+00   0.350E-04 -.951E-04 0.354E-04
   -.412E+02 -.131E+02 0.180E+01   0.411E+02 0.118E+02 -.170E+01   0.153E+00 0.130E+01 -.101E+00   0.149E-03 0.165E-03 0.411E-04
   -.436E+02 -.611E+01 0.615E+01   0.436E+02 0.520E+01 -.632E+01   -.203E-02 0.908E+00 0.172E+00   -.294E-04 -.517E-04 0.481E-04
   -.460E+02 -.177E+02 0.537E+00   0.454E+02 0.162E+02 0.111E+00   0.564E+00 0.149E+01 -.648E+00   0.447E-04 0.686E-04 -.624E-05
   0.426E+02 0.142E+02 0.393E+01   -.422E+02 -.130E+02 -.410E+01   -.347E+00 -.126E+01 0.172E+00   0.110E-03 0.801E-04 0.770E-04
   0.466E+02 0.695E+00 -.735E+01   -.466E+02 0.129E+01 0.711E+01   -.149E-02 -.199E+01 0.238E+00   -.972E-04 -.137E-03 -.512E-05
   0.402E+02 0.121E+02 0.304E+01   -.401E+02 -.108E+02 -.276E+01   -.128E+00 -.128E+01 -.278E+00   0.135E-03 0.173E-03 -.164E-04
   0.316E+02 -.284E+02 0.448E+00   -.305E+02 0.289E+02 -.350E+00   -.113E+01 -.506E+00 -.979E-01   0.129E-05 0.181E-03 0.492E-04
   0.249E+02 -.236E+02 -.573E+00   -.244E+02 0.242E+02 -.309E+00   -.498E+00 -.693E+00 0.882E+00   0.130E-03 -.251E-04 -.198E-04
   0.325E+02 -.276E+02 0.396E+01   -.314E+02 0.280E+02 -.336E+01   -.114E+01 -.397E+00 -.604E+00   -.182E-03 0.110E-03 -.956E-04
   -.309E+02 0.280E+02 0.942E-01   0.297E+02 -.286E+02 -.255E+00   0.123E+01 0.552E+00 0.160E+00   0.592E-04 0.868E-04 0.775E-04
   -.166E+02 0.179E+02 -.169E+02   0.163E+02 -.181E+02 0.151E+02   0.279E+00 0.213E+00 0.173E+01   0.125E-03 -.334E-04 -.149E-04
   -.305E+02 0.295E+02 0.320E+01   0.294E+02 -.301E+02 -.280E+01   0.115E+01 0.533E+00 -.397E+00   -.129E-03 0.137E-03 -.181E-04
   0.863E+00 0.112E+01 -.780E+02   -.953E+00 -.136E+01 0.858E+02   0.907E-01 0.243E+00 -.783E+01   0.422E-05 -.491E-05 0.207E-04
   -.126E+02 -.217E+02 -.338E+02   0.147E+02 0.268E+02 0.371E+02   -.213E+01 -.514E+01 -.336E+01   -.727E-06 0.161E-04 -.361E-04
   -.345E+00 -.387E+00 -.755E+02   0.397E+00 0.449E+00 0.834E+02   -.526E-01 -.611E-01 -.785E+01   0.272E-06 0.259E-05 -.167E-04
   -.296E-01 0.335E+00 -.749E+02   0.318E-01 -.363E+00 0.828E+02   -.157E-02 0.283E-01 -.786E+01   0.542E-05 0.660E-05 0.178E-04
   -.174E+01 -.667E+01 0.503E+02   0.190E+01 0.726E+01 -.569E+02   -.168E+00 -.591E+00 0.654E+01   -.416E-04 -.782E-04 0.476E-04
   -.826E+00 -.457E+00 -.712E+02   0.921E+00 0.541E+00 0.791E+02   -.947E-01 -.832E-01 -.787E+01   -.303E-05 -.111E-05 0.551E-04
   0.199E+02 0.417E+02 -.311E+02   -.226E+02 -.481E+02 0.344E+02   0.271E+01 0.632E+01 -.332E+01   -.461E-04 -.806E-04 0.713E-04
 -----------------------------------------------------------------------------------------------
   -.452E-01 -.136E+01 -.979E+02   0.288E-12 -.462E-12 0.149E-12   0.456E-01 0.135E+01 0.979E+02   0.145E-02 0.289E-02 0.312E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84682      0.68408      0.43361         0.000679      0.001004      0.000091
      2.71534      0.59529      7.40968        -0.000273     -0.000099      0.000275
      2.89148      0.69312     14.24793        -0.001151     -0.000610      0.000361
      1.87632      7.54647      6.39594         0.001315      0.000665     -0.000021
      2.00069      7.58575     13.28797         0.000651     -0.000100     -0.000627
      1.86928      7.54989     20.22236         0.000226      0.000172      0.000687
      7.55180      2.11025      0.43925         0.000737      0.000555      0.000480
      7.63250      2.08189      7.38789         0.001916     -0.000558      0.000748
      7.49162      2.10768     14.27105         0.000607     -0.000950      0.000864
     -2.65483      6.12185      6.36892         0.000021      0.000561     -0.000201
     -2.85554      6.22001     13.25874        -0.001995      0.000367     -0.000818
     -2.70295      6.13325     20.21475        -0.000089      0.001020      0.000114
      3.94461      5.47448      0.44181         0.000184      0.001000      0.000268
      3.97630      5.54862      7.38070         0.000642     -0.002108     -0.001150
      3.95379      5.47851     14.28856        -0.000283      0.000704      0.000134
      0.82753      2.88234      6.41902         0.000863      0.001161      0.000206
      0.77725      2.41739     13.06505        -0.000358     -0.003680     -0.001742
      0.82469      2.83753     20.20011         0.000182      0.000031      0.000221
      1.94300      7.59966      3.89694         0.000463      0.001009      0.000025
      1.96246      7.54770     10.79441        -0.003318     -0.002626     -0.000598
      1.94764      7.58854     17.72409         0.000368      0.000467      0.000278
      2.90755      0.72644      2.93550         0.000680      0.000793     -0.000012
      2.96217      0.74781      9.88871        -0.000017     -0.000825      0.000106
      2.87863      0.72723     16.75290         0.000726      0.000439     -0.000011
     -2.73931      6.14676      3.87290         0.001573      0.000393     -0.000161
     -2.72607      6.12350     10.77531         0.001819     -0.001772     -0.000662
     -2.75029      6.13889     17.71224         0.000388      0.000379     -0.000225
      7.46796      2.15308      2.93945         0.000185      0.001335      0.000117
      7.37032      2.22490      9.86239         0.000006     -0.000322      0.000819
      7.47440      2.18400     16.76832        -0.001514      0.000917      0.000617
      0.82873      2.76960      3.91303         0.000359      0.000119      0.000347
      0.86339      3.00945     10.65408         0.000865      0.001647      0.000192
      0.82697      2.82986     17.69446        -0.000245      0.000612     -0.000170
      3.95592      5.38601      2.94274         0.000599      0.001010     -0.000088
      3.94404      5.44985      9.88234         0.000345      0.001450     -0.000791
      3.94181      5.31773     16.78376        -0.000531     -0.000703     -0.000479
     -0.83862      4.02241      1.68620         0.000617      0.001020     -0.000003
     -0.89361      4.07920      8.60656        -0.000935      0.000132      0.000557
     -0.81982      4.00085     15.45242         0.000493     -0.000424      0.000416
      5.62388      4.26065      5.13365         0.000522      0.000482     -0.000569
      5.69081      4.17908     12.04459        -0.000872     -0.000480     -0.000283
      5.62586      4.24361     18.97271         0.000696      0.001045      0.000172
      1.71114      5.52305      1.69420         0.000247      0.000824      0.000303
      1.72193      5.56361      8.60128         0.000940     -0.000147     -0.000703
      1.71249      5.55424     15.52448        -0.000496      0.001073      0.000542
      3.06092      2.72685      5.15651         0.000650      0.000921     -0.000103
      3.06959      2.69634     11.99143        -0.000177     -0.000927     -0.000107
      3.06451      2.74595     18.94835        -0.000541      0.000908     -0.000177
     -0.85565      6.99443      1.68306         0.000639      0.000606     -0.000136
     -0.84715      6.98579      8.63575         0.000510      0.000264     -0.000615
     -0.87076      6.99475     15.52111        -0.000893     -0.001111      0.000649
      5.65395      1.29133      5.15420         0.000852      0.001269      0.000716
      5.65531      1.25445     12.03575         0.000417     -0.000842     -0.000334
      5.63952      1.28186     18.95775         0.000111     -0.000416      0.000513
      5.03025      1.03376      1.64388         0.000432      0.000847      0.000110
      4.98612      1.04418      8.46489        -0.000181      0.000465     -0.000346
      5.03791      1.02955     15.50025        -0.000657     -0.000888     -0.000839
     -0.24597      7.25424      5.10586         0.000920      0.001014      0.000458
     -0.16601      7.19369     12.07120        -0.001219      0.000187      0.002574
     -0.24627      7.24109     18.91407        -0.000085      0.000132      0.000287
      6.15251      3.83605      1.63324         0.000555      0.000759     -0.000398
      6.12412      3.83922      8.44886        -0.000043     -0.000730     -0.000468
      6.15444      3.86861     15.45323         0.000324     -0.000020     -0.001282
     -1.36334      4.41422      5.08968         0.000540      0.000540      0.000429
     -1.34867      4.52510     12.13908        -0.000605     -0.000799      0.002358
     -1.36840      4.43328     18.94360         0.000273      0.000491      0.000793
      3.15331      3.40229      1.64217         0.000459      0.001120      0.000341
      3.16566      3.44887      8.54781        -0.000264     -0.000601      0.001220
      3.09664      3.39574     15.40658        -0.000946      0.000733     -0.000804
      1.62573      4.85466      5.10025         0.000245      0.000459     -0.000567
      1.60144      4.74677     12.29126        -0.000419     -0.001693      0.003332
      1.61509      4.86356     18.94666        -0.000112      0.000762      0.000338
      4.77863      8.26941      1.91647         0.000663      0.000773     -0.000074
      4.71791      8.19041      9.13620        -0.002193     -0.002298      0.003312
      4.76509      8.26530     15.86325        -0.000333      0.000127      0.001748
      4.78222      8.25921      5.36262         0.000798      0.000506      0.001155
      0.05612      0.20029     11.81576        -0.002440     -0.003759     -0.005065
      4.77675      8.26516     19.16372         0.000069      0.000426     -0.000400
      1.19438      2.06849      1.66343         0.000448      0.000596      0.000079
      1.18213      2.04135      8.56289        -0.000652     -0.000547      0.000155
      1.16780      2.01973     15.51298        -0.000360     -0.000414     -0.000183
      3.57783      6.19923      5.10126         0.000434      0.000581     -0.000055
      3.55553      6.13092     12.12456        -0.000251     -0.000042     -0.000008
      3.57419      6.19113     18.96723         0.000182      0.000185     -0.000034
      2.38706      8.27221      1.66410         0.000603      0.000836      0.000026
      7.09339      0.02708      8.54396        -0.001236      0.000156      0.000806
      7.18645      0.00921     15.54680        -0.000057     -0.000196      0.000267
     -2.38482      8.26985      5.09165         0.000649      0.000626     -0.000109
     -2.18281      8.24423     12.05237        -0.002047     -0.000189      0.000196
     -2.37698      8.27079     18.96046         0.000241      0.000720      0.000068
      5.97075      6.19842      1.65818         0.000408      0.000729     -0.000008
     -3.43006      6.18028      8.51486         0.002173     -0.001527      0.000226
      5.94155      6.22518     15.53683        -0.000560      0.000236      0.000111
      8.35853      2.05488      5.09795         0.000471      0.000512      0.000089
      7.98429      2.26108     12.05332         0.000226     -0.001132      0.000628
      8.35396      2.07175     18.96315        -0.000045      0.000456      0.000147
      0.01743      5.51661      6.83731         0.000863     -0.000157      0.000005
      0.00676      5.58004     13.86046        -0.000616     -0.000141      0.000954
      0.00405      5.52478     20.69566         0.000559      0.000783      0.000238
      4.75543      2.79601      6.78636        -0.000423      0.001254     -0.000108
      4.74084      2.73372     13.78422        -0.000675     -0.000330     -0.000106
      4.77187      2.75154     20.66595        -0.000036      0.000691     -0.000131
      4.78248      2.75681      3.38218         0.000868      0.000688     -0.000084
      4.75791      2.74603     10.25579        -0.000074     -0.000946      0.000405
      4.77515      2.78502     17.25559         0.000249      0.000042     -0.000014
     -0.00265      5.51949      3.37151         0.000117      0.001282      0.000090
      0.05008      5.45135     10.31154        -0.000112      0.000387      0.000742
     -0.00348      5.49243     17.24653        -0.000247     -0.000050      0.000561
      3.67767      0.25215      1.67327         0.000701      0.001639      0.000065
      3.65468      0.23678      8.59284        -0.000198     -0.000531     -0.000529
      3.68183      0.25652     15.51802        -0.000342      0.001411      0.000977
      1.10926      8.03053      5.13254         0.000918      0.000236      0.000372
      1.17125      8.00125     12.04666        -0.001184     -0.000497      0.000603
      1.10613      8.02331     18.95745        -0.000099      0.001879      0.000304
      7.50390      3.05248      1.67349         0.000151      0.000517      0.000010
      7.48231      3.07812      8.56534         0.001615      0.000641     -0.000033
      7.49114      3.06669     15.49893        -0.001167     -0.000519      0.000367
     -2.70469      5.21164      5.10945         0.001057      0.000733     -0.000358
     -2.73614      5.25252     12.05458         0.000032     -0.000503      0.000534
     -2.72046      5.21646     18.96425        -0.000828     -0.000300      0.000352
      3.15634      4.96436      1.67958         0.000956      0.000834      0.000305
      3.16967      5.01218      8.59167        -0.001472     -0.000063     -0.000544
      3.14027      4.95355     15.50920         0.000432     -0.000328      0.000880
      1.61601      3.29257      5.14241         0.000145      0.001100      0.000058
      1.60969      3.21563     11.99486        -0.000939     -0.001536     -0.000721
      1.61712      3.30044     18.95074         0.001337     -0.000117      0.000056
      4.77099      8.22892      6.33993         0.000526      0.000495     -0.000644
      0.39309      1.02733     12.30854        -0.001664     -0.003115     -0.005756
     -4.76850      8.27297     20.14249         0.000172      0.000274      0.000097
      4.77897      8.26580      2.89473         0.000650      0.000754      0.000694
      0.09377      0.31761     10.79954        -0.003785     -0.006764     -0.006035
     -4.77476      8.27616     16.84272        -0.000270      0.000055      0.001977
      4.36996      7.37162      9.56030        -0.003032     -0.007591     -0.006227
 -----------------------------------------------------------------------------------
    total drift:                                0.001851     -0.003658     -0.004785


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70659691 eV

  energy  without entropy=     -941.70659691  energy(sigma->0) =     -941.70659691
 
 d Force = 0.2520352E-04[ 0.246E-04, 0.258E-04]  d Energy = 0.2540668E-04-0.203E-06
 d Force = 0.2826581E-01[ 0.283E-01, 0.283E-01]  d Ewald  = 0.2826586E-01-0.522E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.57407     -4.52323     -0.33428
     -4.52323    -51.73564     -0.00249
     -0.33428     -0.00249    -49.84634
  FORCES: max atom, RMS     0.010276    0.002050
  FORCE total and by dimension    0.023640    0.007591
  Stress total and by dimension   86.958703   51.735635
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.270E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2695
 eigenvalue spectrum of G is  0.2695  0.2695


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61459.41 KBytes
  max/ min on nodes  :       5760.62       4792.10

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    6.88: real time    6.92


----------------------------------------- Iteration   55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.51: real time    1.52
       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    1.63: real time    1.63

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.9684270E-05  (-0.6569632E-04)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840774 magnetization 

 Broyden mixing:
  rms(total) = 0.75521E-03    rms(broyden)= 0.75290E-03
  rms(prec ) = 0.76537E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.41112727
  -Hartree energ DENC   =    -17320.09540949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94039595
  PAW double counting   =    101775.78439396  -101772.34430464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64895572
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70660673 eV

  energy without entropy =     -941.70660673  energy(sigma->0) =     -941.70660673


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.12

 eigenvalue-minimisations  :  4077
 total energy-change (2. order) :-0.1669468E-05  (-0.1869553E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840695 magnetization 

 Broyden mixing:
  rms(total) = 0.28495E-03    rms(broyden)= 0.28408E-03
  rms(prec ) = 0.29865E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0463
  1.0463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.41112727
  -Hartree energ DENC   =    -17320.09800941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94059640
  PAW double counting   =    101775.94722591  -101772.50713194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64656258
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70660840 eV

  energy without entropy =     -941.70660840  energy(sigma->0) =     -941.70660840


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.85: real time    0.86

 eigenvalue-minimisations  :  2450
 total energy-change (2. order) : 0.1957233E-06  (-0.4972277E-07)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840763 magnetization 

 Broyden mixing:
  rms(total) = 0.16532E-03    rms(broyden)= 0.16521E-03
  rms(prec ) = 0.17418E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6528
  1.0191  2.2865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.41112727
  -Hartree energ DENC   =    -17320.09725413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94056047
  PAW double counting   =    101775.97873181  -101772.53868629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64723327
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70660820 eV

  energy without entropy =     -941.70660820  energy(sigma->0) =     -941.70660820


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.80: real time    0.80

 eigenvalue-minimisations  :  2397
 total energy-change (2. order) : 0.2831803E-07  (-0.3893140E-07)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840763 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.41112727
  -Hartree energ DENC   =    -17320.09653317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94053886
  PAW double counting   =    101776.01902586  -101772.57906565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64784730
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70660818 eV

  energy without entropy =     -941.70660818  energy(sigma->0) =     -941.70660818


--------------------------------------------------------------------------------------------------------




 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 -71.2517       2 -71.6427       3 -71.5764       4 -71.3786       5 -71.7986
       6 -71.2401       7 -71.2384       8 -71.6273       9 -71.6113      10 -71.4198
      11 -71.7440      12 -71.2557      13 -71.2531      14 -71.5271      15 -71.5866
      16 -71.3855      17 -72.0661      18 -71.2376      19 -71.3374      20 -71.8024
      21 -71.3045      22 -71.2385      23 -71.6531      24 -71.4472      25 -71.3539
      26 -71.7151      27 -71.3142      28 -71.2274      29 -71.7171      30 -71.4319
      31 -71.3386      32 -71.7408      33 -71.3158      34 -71.2411      35 -71.7366
      36 -71.4494      37 -71.4659      38 -71.8190      39 -71.7857      40 -71.6174
      41 -72.0358      42 -71.5166      43 -71.4721      44 -71.7558      45 -71.7444
      46 -71.6240      47 -71.9590      48 -71.5119      49 -71.4719      50 -71.8239
      51 -71.7729      52 -71.5919      53 -72.1156      54 -71.4993      55 -71.4478
      56 -71.8774      57 -71.7099      58 -71.5665      59 -72.1237      60 -71.4858
      61 -71.4413      62 -71.8341      63 -71.6996      64 -71.5648      65 -72.0409
      66 -71.4965      67 -71.4527      68 -71.7828      69 -71.7342      70 -71.5802
      71 -72.0350      72 -71.4908      73 -70.9222      74 -71.5017      75 -71.0871
      76 -71.0902      77 -73.3787      78 -70.9731      79 -44.3503      80 -44.9563
      81 -44.6970      82 -44.4530      83 -45.2530      84 -44.3781      85 -44.3184
      86 -44.7494      87 -44.5237      88 -44.4656      89 -44.9480      90 -44.3798
      91 -44.3207      92 -44.8363      93 -44.5360      94 -44.4537      95 -45.0719
      96 -44.3677      97 -44.8659      98 -44.8852      99 -44.6452     100 -44.7194
     101 -45.0339     102 -44.5652     103 -44.7148     104 -45.0827     105 -44.8137
     106 -44.6205     107 -45.0554     108 -44.7253     109 -86.2867     110 -86.6786
     111 -86.5525     112 -86.4022     113 -86.8784     114 -86.3188     115 -86.2807
     116 -86.6736     117 -86.5638     118 -86.4218     119 -86.8091     120 -86.3302
     121 -86.2897     122 -86.6446     123 -86.5616     124 -86.4199     125 -86.8909
     126 -86.3262     127 -35.8465     128 -36.7151     129 -35.6916     130 -35.6489
     131 -36.1735     132 -35.7122     133 -36.2081
 
 
 
 E-fermi :   2.3042     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3666      2.00000
      2     -36.2164      2.00000
      3     -36.1937      2.00000
      4     -36.1676      2.00000
      5     -36.1492      2.00000
      6     -36.0874      2.00000
      7     -36.0685      2.00000
      8     -36.0198      2.00000
      9     -35.9746      2.00000
     10     -35.9601      2.00000
     11     -35.9225      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8437      2.00000
     15     -35.8221      2.00000
     16     -35.8154      2.00000
     17     -35.7596      2.00000
     18     -35.7366      2.00000
     19     -35.6847      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4727      2.00000
     29     -35.4461      2.00000
     30     -35.4428      2.00000
     31     -18.6260      2.00000
     32     -18.5446      2.00000
     33     -18.5302      2.00000
     34     -18.4085      2.00000
     35     -18.3713      2.00000
     36     -18.2971      2.00000
     37     -18.2750      2.00000
     38     -18.2338      2.00000
     39     -18.2333      2.00000
     40     -18.1511      2.00000
     41     -18.1329      2.00000
     42     -18.0891      2.00000
     43     -18.0760      2.00000
     44     -18.0668      2.00000
     45     -18.0108      2.00000
     46     -18.0045      2.00000
     47     -17.9806      2.00000
     48     -17.8989      2.00000
     49     -17.8956      2.00000
     50     -17.6690      2.00000
     51     -17.5595      2.00000
     52     -17.5157      2.00000
     53     -17.5022      2.00000
     54     -17.4731      2.00000
     55     -17.4295      2.00000
     56     -17.4099      2.00000
     57     -17.3949      2.00000
     58     -17.3589      2.00000
     59     -17.3413      2.00000
     60     -17.3191      2.00000
     61     -17.2981      2.00000
     62     -17.2952      2.00000
     63     -17.2824      2.00000
     64     -17.2641      2.00000
     65     -17.2434      2.00000
     66     -17.2368      2.00000
     67     -17.1967      2.00000
     68     -17.1813      2.00000
     69     -17.1740      2.00000
     70     -17.1639      2.00000
     71     -17.1572      2.00000
     72     -17.1507      2.00000
     73     -17.1418      2.00000
     74     -17.1340      2.00000
     75     -17.1193      2.00000
     76     -17.1043      2.00000
     77     -17.0875      2.00000
     78     -17.0803      2.00000
     79     -17.0616      2.00000
     80     -17.0568      2.00000
     81     -17.0520      2.00000
     82     -17.0290      2.00000
     83     -17.0128      2.00000
     84     -17.0108      2.00000
     85     -17.0073      2.00000
     86     -16.9885      2.00000
     87     -16.9802      2.00000
     88     -16.9778      2.00000
     89     -16.9655      2.00000
     90     -16.9634      2.00000
     91     -16.9560      2.00000
     92     -16.9458      2.00000
     93     -16.9409      2.00000
     94     -16.9300      2.00000
     95     -16.9127      2.00000
     96     -16.9030      2.00000
     97     -16.8854      2.00000
     98     -16.8782      2.00000
     99     -16.8716      2.00000
    100     -16.8590      2.00000
    101     -16.8462      2.00000
    102     -16.8427      2.00000
    103     -16.8315      2.00000
    104     -16.8279      2.00000
    105     -16.8183      2.00000
    106     -16.8109      2.00000
    107     -16.8025      2.00000
    108     -16.7890      2.00000
    109     -16.7811      2.00000
    110     -16.7580      2.00000
    111     -16.7492      2.00000
    112     -16.7390      2.00000
    113     -16.7176      2.00000
    114     -16.7156      2.00000
    115     -16.7137      2.00000
    116     -16.7080      2.00000
    117     -16.6938      2.00000
    118     -16.6914      2.00000
    119     -16.6744      2.00000
    120     -16.6616      2.00000
    121     -16.6468      2.00000
    122     -16.6335      2.00000
    123     -16.6134      2.00000
    124     -16.6080      2.00000
    125     -16.6021      2.00000
    126     -16.5897      2.00000
    127     -16.5798      2.00000
    128     -16.5762      2.00000
    129     -16.5560      2.00000
    130     -16.5541      2.00000
    131     -16.5405      2.00000
    132     -16.5026      2.00000
    133     -16.5005      2.00000
    134     -16.4689      2.00000
    135     -16.4312      2.00000
    136     -16.4308      2.00000
    137     -16.4132      2.00000
    138     -16.3660      2.00000
    139     -16.3570      2.00000
    140     -15.7472      2.00000
    141     -15.6786      2.00000
    142     -15.6669      2.00000
    143     -15.6335      2.00000
    144     -15.5579      2.00000
    145     -15.5016      2.00000
    146     -15.4707      2.00000
    147     -15.4629      2.00000
    148     -15.4407      2.00000
    149     -15.4349      2.00000
    150     -15.4151      2.00000
    151     -15.3840      2.00000
    152     -15.3509      2.00000
    153     -15.3487      2.00000
    154     -15.3461      2.00000
    155     -15.3344      2.00000
    156     -15.3275      2.00000
    157     -15.2937      2.00000
    158     -15.2748      2.00000
    159     -15.2675      2.00000
    160     -15.2385      2.00000
    161     -15.2076      2.00000
    162     -15.1938      2.00000
    163     -15.1909      2.00000
    164     -15.1862      2.00000
    165     -15.1833      2.00000
    166     -15.1623      2.00000
    167     -15.1458      2.00000
    168     -15.1343      2.00000
    169     -15.1280      2.00000
    170     -15.1187      2.00000
    171     -15.1029      2.00000
    172     -15.1000      2.00000
    173     -15.0788      2.00000
    174     -15.0706      2.00000
    175     -15.0701      2.00000
    176     -15.0229      2.00000
    177     -15.0074      2.00000
    178     -15.0053      2.00000
    179     -14.9870      2.00000
    180     -14.9771      2.00000
    181     -14.9726      2.00000
    182     -14.9435      2.00000
    183     -14.9387      2.00000
    184     -14.9330      2.00000
    185     -14.9291      2.00000
    186     -14.9037      2.00000
    187     -14.8797      2.00000
    188     -14.8726      2.00000
    189     -14.8416      2.00000
    190     -14.8391      2.00000
    191     -14.8372      2.00000
    192     -14.7765      2.00000
    193     -14.7721      2.00000
    194     -14.7563      2.00000
    195     -14.6569      2.00000
    196     -14.6422      2.00000
    197     -14.5367      2.00000
    198     -14.4703      2.00000
    199      -6.1764      2.00000
    200      -5.4850      2.00000
    201      -5.2166      2.00000
    202      -5.1759      2.00000
    203      -5.1600      2.00000
    204      -5.1035      2.00000
    205      -5.0184      2.00000
    206      -4.9994      2.00000
    207      -4.9582      2.00000
    208      -4.9091      2.00000
    209      -4.8968      2.00000
    210      -4.8269      2.00000
    211      -4.7781      2.00000
    212      -4.7629      2.00000
    213      -4.6776      2.00000
    214      -4.6710      2.00000
    215      -4.6573      2.00000
    216      -4.6037      2.00000
    217      -4.6026      2.00000
    218      -3.3563      2.00000
    219      -3.3206      2.00000
    220      -3.2783      2.00000
    221      -3.2423      2.00000
    222      -3.1509      2.00000
    223      -3.1006      2.00000
    224      -3.0840      2.00000
    225      -3.0522      2.00000
    226      -3.0511      2.00000
    227      -2.9812      2.00000
    228      -2.9662      2.00000
    229      -2.9555      2.00000
    230      -2.9279      2.00000
    231      -2.9174      2.00000
    232      -2.8970      2.00000
    233      -2.8761      2.00000
    234      -2.8580      2.00000
    235      -2.8525      2.00000
    236      -2.8350      2.00000
    237      -2.8108      2.00000
    238      -2.7972      2.00000
    239      -2.7836      2.00000
    240      -2.7754      2.00000
    241      -2.7658      2.00000
    242      -2.7523      2.00000
    243      -2.7281      2.00000
    244      -2.7116      2.00000
    245      -2.6756      2.00000
    246      -2.6601      2.00000
    247      -2.6444      2.00000
    248      -2.6382      2.00000
    249      -2.6269      2.00000
    250      -2.6179      2.00000
    251      -2.5992      2.00000
    252      -2.5938      2.00000
    253      -2.5507      2.00000
    254      -2.5265      2.00000
    255      -2.5150      2.00000
    256      -2.5128      2.00000
    257      -2.4941      2.00000
    258      -2.4741      2.00000
    259      -2.4626      2.00000
    260      -2.4534      2.00000
    261      -2.3991      2.00000
    262      -2.3839      2.00000
    263      -2.3700      2.00000
    264      -2.3586      2.00000
    265      -2.3523      2.00000
    266      -2.3211      2.00000
    267      -2.3067      2.00000
    268      -2.2940      2.00000
    269      -2.2872      2.00000
    270      -2.2091      2.00000
    271      -2.2040      2.00000
    272      -2.1986      2.00000
    273      -2.1783      2.00000
    274      -2.1747      2.00000
    275      -2.1727      2.00000
    276      -1.9459      2.00000
    277      -1.6394      2.00000
    278      -1.3343      2.00000
    279      -1.2532      2.00000
    280      -1.2389      2.00000
    281      -1.0778      2.00000
    282      -1.0618      2.00000
    283      -1.0092      2.00000
    284      -0.9555      2.00000
    285      -0.9202      2.00000
    286      -0.9150      2.00000
    287      -0.8841      2.00000
    288      -0.8654      2.00000
    289      -0.8505      2.00000
    290      -0.8259      2.00000
    291      -0.7613      2.00000
    292      -0.7504      2.00000
    293      -0.7174      2.00000
    294      -0.7126      2.00000
    295      -0.6753      2.00000
    296      -0.6497      2.00000
    297      -0.6423      2.00000
    298      -0.6263      2.00000
    299      -0.6085      2.00000
    300      -0.5884      2.00000
    301      -0.5740      2.00000
    302      -0.5649      2.00000
    303      -0.5540      2.00000
    304      -0.5364      2.00000
    305      -0.5185      2.00000
    306      -0.4937      2.00000
    307      -0.4551      2.00000
    308      -0.4367      2.00000
    309      -0.4127      2.00000
    310      -0.4055      2.00000
    311      -0.4013      2.00000
    312      -0.3896      2.00000
    313      -0.3857      2.00000
    314      -0.3758      2.00000
    315      -0.3704      2.00000
    316      -0.3494      2.00000
    317      -0.3213      2.00000
    318      -0.3102      2.00000
    319      -0.2946      2.00000
    320      -0.2833      2.00000
    321      -0.2688      2.00000
    322      -0.2592      2.00000
    323      -0.2307      2.00000
    324      -0.2264      2.00000
    325      -0.1933      2.00000
    326      -0.1847      2.00000
    327      -0.1362      2.00000
    328      -0.1305      2.00000
    329      -0.1201      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0961      2.00000
    333      -0.0754      2.00000
    334      -0.0621      2.00000
    335      -0.0351      2.00000
    336      -0.0068      2.00000
    337       0.0005      2.00000
    338       0.0224      2.00000
    339       0.0593      2.00000
    340       0.0708      2.00000
    341       0.0898      2.00000
    342       0.1460      2.00000
    343       0.1556      2.00000
    344       0.1633      2.00000
    345       0.1741      2.00000
    346       0.2079      2.00000
    347       0.2205      2.00000
    348       0.2279      2.00000
    349       0.2614      2.00000
    350       0.2653      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2830      2.00000
    354       0.3084      2.00000
    355       0.3605      2.00000
    356       0.3665      2.00000
    357       0.3730      2.00000
    358       0.3902      2.00000
    359       0.3999      2.00000
    360       0.4310      2.00000
    361       0.4380      2.00000
    362       0.4448      2.00000
    363       0.5062      2.00000
    364       0.5099      2.00000
    365       0.5558      2.00000
    366       0.6333      2.00000
    367       0.6362      2.00000
    368       0.7337      2.00000
    369       0.7666      2.00000
    370       0.7880      2.00000
    371       0.8870      2.00000
    372       0.9092      2.00000
    373       0.9279      2.00000
    374       0.9800      2.00000
    375       0.9985      2.00000
    376       1.0069      2.00000
    377       1.0270      2.00000
    378       1.0337      2.00000
    379       1.0631      2.00000
    380       1.0642      2.00000
    381       1.0906      2.00000
    382       1.1106      2.00000
    383       1.1335      2.00000
    384       1.1546      2.00000
    385       1.1656      2.00000
    386       1.1724      2.00000
    387       1.1881      2.00000
    388       1.1978      2.00000
    389       1.2065      2.00000
    390       1.2290      2.00000
    391       1.2481      2.00000
    392       1.2781      2.00000
    393       1.2815      2.00000
    394       1.3013      2.00000
    395       1.3052      2.00000
    396       1.3086      2.00000
    397       1.3290      2.00000
    398       1.3599      2.00000
    399       1.3966      2.00000
    400       1.4105      2.00000
    401       1.4251      2.00000
    402       1.4373      2.00000
    403       1.4465      2.00000
    404       1.4672      2.00000
    405       1.4695      2.00000
    406       1.4758      2.00000
    407       1.4965      2.00000
    408       1.5106      2.00000
    409       1.5199      2.00000
    410       1.5571      2.00000
    411       1.5643      2.00000
    412       1.5742      2.00000
    413       1.6011      2.00000
    414       1.6104      2.00000
    415       1.6194      2.00000
    416       1.6377      2.00000
    417       1.6576      2.00000
    418       1.6861      2.00000
    419       1.7043      2.00000
    420       1.7221      2.00000
    421       1.7256      2.00000
    422       1.7557      2.00000
    423       1.7615      2.00000
    424       1.8233      2.00000
    425       1.8300      2.00000
    426       1.8428      2.00000
    427       1.8980      2.00000
    428       1.8991      2.00000
    429       1.9256      2.00000
    430       1.9745      2.00000
    431       1.9813      2.00000
    432       1.9944      2.00000
    433       7.0339      0.00000
    434       7.6772      0.00000
    435       7.7386      0.00000
    436       8.1234      0.00000
    437       8.1587      0.00000
    438       8.2551      0.00000
    439       8.3493      0.00000
    440       8.4143      0.00000
    441       8.4312      0.00000
    442       8.4866      0.00000
    443       8.5137      0.00000
    444       8.5563      0.00000
    445       8.5666      0.00000
    446       8.5933      0.00000
    447       8.6100      0.00000
    448       8.6445      0.00000
    449       8.7002      0.00000
    450       8.7089      0.00000
    451       8.7348      0.00000
    452       8.7510      0.00000
    453       8.7720      0.00000
    454       8.8057      0.00000
    455       8.8402      0.00000
    456       8.8563      0.00000
    457       8.8820      0.00000
    458       8.8912      0.00000
    459       8.9223      0.00000
    460       8.9289      0.00000
    461       8.9334      0.00000
    462       8.9394      0.00000
    463       8.9643      0.00000
    464       8.9696      0.00000
    465       8.9882      0.00000
    466       8.9967      0.00000
    467       9.0316      0.00000
    468       9.0477      0.00000
    469       9.0726      0.00000
    470       9.1035      0.00000
    471       9.1327      0.00000
    472       9.1765      0.00000
    473       9.1899      0.00000
    474       9.2111      0.00000
    475       9.2152      0.00000
    476       9.2273      0.00000
    477       9.2316      0.00000
    478       9.2599      0.00000
    479       9.2716      0.00000
    480       9.2908      0.00000
    481       9.2966      0.00000
    482       9.3043      0.00000
    483       9.3132      0.00000
    484       9.3275      0.00000
    485       9.3561      0.00000
    486       9.3800      0.00000
    487       9.3875      0.00000
    488       9.4195      0.00000
    489       9.4295      0.00000
    490       9.4420      0.00000
    491       9.4627      0.00000
    492       9.4665      0.00000
    493       9.4780      0.00000
    494       9.4810      0.00000
    495       9.5051      0.00000
    496       9.5161      0.00000
    497       9.5254      0.00000
    498       9.5532      0.00000
    499       9.5606      0.00000
    500       9.5827      0.00000
    501       9.6131      0.00000
    502       9.6155      0.00000
    503       9.6238      0.00000
    504       9.6369      0.00000
    505       9.6522      0.00000
    506       9.6602      0.00000
    507       9.6752      0.00000
    508       9.6780      0.00000
    509       9.6889      0.00000
    510       9.7168      0.00000
    511       9.7201      0.00000
    512       9.7313      0.00000
    513       9.7605      0.00000
    514       9.7626      0.00000
    515       9.7793      0.00000
    516       9.7961      0.00000
    517       9.8023      0.00000
    518       9.8061      0.00000
    519       9.8290      0.00000
    520       9.8439      0.00000
    521       9.8467      0.00000
    522       9.8655      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3666      2.00000
      2     -36.2164      2.00000
      3     -36.1937      2.00000
      4     -36.1676      2.00000
      5     -36.1492      2.00000
      6     -36.0874      2.00000
      7     -36.0685      2.00000
      8     -36.0198      2.00000
      9     -35.9746      2.00000
     10     -35.9601      2.00000
     11     -35.9225      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8437      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7596      2.00000
     18     -35.7366      2.00000
     19     -35.6847      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4727      2.00000
     29     -35.4461      2.00000
     30     -35.4428      2.00000
     31     -18.6547      2.00000
     32     -18.5633      2.00000
     33     -18.4944      2.00000
     34     -18.4371      2.00000
     35     -18.3567      2.00000
     36     -18.3233      2.00000
     37     -18.2701      2.00000
     38     -18.2410      2.00000
     39     -18.2000      2.00000
     40     -18.1626      2.00000
     41     -18.1047      2.00000
     42     -18.0818      2.00000
     43     -18.0613      2.00000
     44     -18.0483      2.00000
     45     -18.0291      2.00000
     46     -18.0067      2.00000
     47     -17.9752      2.00000
     48     -17.9195      2.00000
     49     -17.8668      2.00000
     50     -17.6230      2.00000
     51     -17.5944      2.00000
     52     -17.5035      2.00000
     53     -17.4833      2.00000
     54     -17.4646      2.00000
     55     -17.4477      2.00000
     56     -17.4276      2.00000
     57     -17.3849      2.00000
     58     -17.3621      2.00000
     59     -17.3303      2.00000
     60     -17.3195      2.00000
     61     -17.3116      2.00000
     62     -17.2787      2.00000
     63     -17.2707      2.00000
     64     -17.2555      2.00000
     65     -17.2367      2.00000
     66     -17.2260      2.00000
     67     -17.2128      2.00000
     68     -17.2054      2.00000
     69     -17.1792      2.00000
     70     -17.1640      2.00000
     71     -17.1592      2.00000
     72     -17.1523      2.00000
     73     -17.1437      2.00000
     74     -17.1346      2.00000
     75     -17.1209      2.00000
     76     -17.1168      2.00000
     77     -17.1078      2.00000
     78     -17.0799      2.00000
     79     -17.0677      2.00000
     80     -17.0600      2.00000
     81     -17.0548      2.00000
     82     -17.0339      2.00000
     83     -17.0302      2.00000
     84     -17.0163      2.00000
     85     -17.0040      2.00000
     86     -16.9903      2.00000
     87     -16.9841      2.00000
     88     -16.9803      2.00000
     89     -16.9716      2.00000
     90     -16.9628      2.00000
     91     -16.9522      2.00000
     92     -16.9431      2.00000
     93     -16.9371      2.00000
     94     -16.9294      2.00000
     95     -16.9197      2.00000
     96     -16.9022      2.00000
     97     -16.8908      2.00000
     98     -16.8820      2.00000
     99     -16.8601      2.00000
    100     -16.8479      2.00000
    101     -16.8442      2.00000
    102     -16.8393      2.00000
    103     -16.8378      2.00000
    104     -16.8248      2.00000
    105     -16.8212      2.00000
    106     -16.8107      2.00000
    107     -16.8016      2.00000
    108     -16.7752      2.00000
    109     -16.7696      2.00000
    110     -16.7663      2.00000
    111     -16.7517      2.00000
    112     -16.7423      2.00000
    113     -16.7341      2.00000
    114     -16.7259      2.00000
    115     -16.7187      2.00000
    116     -16.7152      2.00000
    117     -16.7059      2.00000
    118     -16.6834      2.00000
    119     -16.6667      2.00000
    120     -16.6564      2.00000
    121     -16.6318      2.00000
    122     -16.6289      2.00000
    123     -16.6110      2.00000
    124     -16.6068      2.00000
    125     -16.6019      2.00000
    126     -16.5883      2.00000
    127     -16.5854      2.00000
    128     -16.5738      2.00000
    129     -16.5600      2.00000
    130     -16.5513      2.00000
    131     -16.5389      2.00000
    132     -16.5151      2.00000
    133     -16.4877      2.00000
    134     -16.4750      2.00000
    135     -16.4450      2.00000
    136     -16.4163      2.00000
    137     -16.3975      2.00000
    138     -16.3786      2.00000
    139     -16.3606      2.00000
    140     -15.7453      2.00000
    141     -15.6855      2.00000
    142     -15.6695      2.00000
    143     -15.5970      2.00000
    144     -15.5516      2.00000
    145     -15.5132      2.00000
    146     -15.4952      2.00000
    147     -15.4747      2.00000
    148     -15.4338      2.00000
    149     -15.4174      2.00000
    150     -15.4101      2.00000
    151     -15.3926      2.00000
    152     -15.3788      2.00000
    153     -15.3563      2.00000
    154     -15.3386      2.00000
    155     -15.3252      2.00000
    156     -15.3133      2.00000
    157     -15.2870      2.00000
    158     -15.2754      2.00000
    159     -15.2606      2.00000
    160     -15.2376      2.00000
    161     -15.2211      2.00000
    162     -15.2169      2.00000
    163     -15.2011      2.00000
    164     -15.1890      2.00000
    165     -15.1800      2.00000
    166     -15.1570      2.00000
    167     -15.1523      2.00000
    168     -15.1451      2.00000
    169     -15.1289      2.00000
    170     -15.1211      2.00000
    171     -15.0978      2.00000
    172     -15.0817      2.00000
    173     -15.0712      2.00000
    174     -15.0647      2.00000
    175     -15.0605      2.00000
    176     -15.0521      2.00000
    177     -15.0268      2.00000
    178     -15.0138      2.00000
    179     -15.0076      2.00000
    180     -14.9807      2.00000
    181     -14.9659      2.00000
    182     -14.9569      2.00000
    183     -14.9410      2.00000
    184     -14.9279      2.00000
    185     -14.9008      2.00000
    186     -14.8983      2.00000
    187     -14.8773      2.00000
    188     -14.8657      2.00000
    189     -14.8428      2.00000
    190     -14.8385      2.00000
    191     -14.8049      2.00000
    192     -14.7856      2.00000
    193     -14.7691      2.00000
    194     -14.7477      2.00000
    195     -14.6423      2.00000
    196     -14.6322      2.00000
    197     -14.5257      2.00000
    198     -14.4746      2.00000
    199      -6.1873      2.00000
    200      -5.3750      2.00000
    201      -5.2753      2.00000
    202      -5.1886      2.00000
    203      -5.1271      2.00000
    204      -5.0484      2.00000
    205      -5.0302      2.00000
    206      -5.0002      2.00000
    207      -4.9516      2.00000
    208      -4.9144      2.00000
    209      -4.9078      2.00000
    210      -4.8257      2.00000
    211      -4.8028      2.00000
    212      -4.7804      2.00000
    213      -4.7152      2.00000
    214      -4.6849      2.00000
    215      -4.6668      2.00000
    216      -4.6150      2.00000
    217      -4.5473      2.00000
    218      -3.5721      2.00000
    219      -3.4396      2.00000
    220      -3.3319      2.00000
    221      -3.2471      2.00000
    222      -3.1624      2.00000
    223      -3.1508      2.00000
    224      -3.1212      2.00000
    225      -3.1034      2.00000
    226      -3.0724      2.00000
    227      -3.0295      2.00000
    228      -3.0015      2.00000
    229      -2.9777      2.00000
    230      -2.9758      2.00000
    231      -2.9495      2.00000
    232      -2.9210      2.00000
    233      -2.9071      2.00000
    234      -2.8717      2.00000
    235      -2.8451      2.00000
    236      -2.8246      2.00000
    237      -2.8147      2.00000
    238      -2.7997      2.00000
    239      -2.7667      2.00000
    240      -2.7606      2.00000
    241      -2.7522      2.00000
    242      -2.7407      2.00000
    243      -2.7166      2.00000
    244      -2.7045      2.00000
    245      -2.6834      2.00000
    246      -2.6691      2.00000
    247      -2.6471      2.00000
    248      -2.6221      2.00000
    249      -2.6104      2.00000
    250      -2.6028      2.00000
    251      -2.5860      2.00000
    252      -2.5590      2.00000
    253      -2.5437      2.00000
    254      -2.5316      2.00000
    255      -2.5205      2.00000
    256      -2.5159      2.00000
    257      -2.4951      2.00000
    258      -2.4496      2.00000
    259      -2.4289      2.00000
    260      -2.4022      2.00000
    261      -2.3882      2.00000
    262      -2.3835      2.00000
    263      -2.3671      2.00000
    264      -2.3311      2.00000
    265      -2.3058      2.00000
    266      -2.2865      2.00000
    267      -2.2635      2.00000
    268      -2.2430      2.00000
    269      -2.2283      2.00000
    270      -2.2214      2.00000
    271      -2.1799      2.00000
    272      -2.1464      2.00000
    273      -2.1257      2.00000
    274      -2.0993      2.00000
    275      -2.0666      2.00000
    276      -1.9459      2.00000
    277      -1.6333      2.00000
    278      -1.3063      2.00000
    279      -1.1949      2.00000
    280      -1.0787      2.00000
    281      -1.0652      2.00000
    282      -1.0151      2.00000
    283      -0.9711      2.00000
    284      -0.9435      2.00000
    285      -0.9162      2.00000
    286      -0.8670      2.00000
    287      -0.8255      2.00000
    288      -0.8102      2.00000
    289      -0.8077      2.00000
    290      -0.7740      2.00000
    291      -0.7683      2.00000
    292      -0.7422      2.00000
    293      -0.7169      2.00000
    294      -0.7110      2.00000
    295      -0.6759      2.00000
    296      -0.6632      2.00000
    297      -0.6576      2.00000
    298      -0.6307      2.00000
    299      -0.6149      2.00000
    300      -0.6029      2.00000
    301      -0.5887      2.00000
    302      -0.5743      2.00000
    303      -0.5541      2.00000
    304      -0.5279      2.00000
    305      -0.5119      2.00000
    306      -0.4886      2.00000
    307      -0.4834      2.00000
    308      -0.4541      2.00000
    309      -0.4458      2.00000
    310      -0.4228      2.00000
    311      -0.3959      2.00000
    312      -0.3949      2.00000
    313      -0.3689      2.00000
    314      -0.3660      2.00000
    315      -0.3549      2.00000
    316      -0.3294      2.00000
    317      -0.3211      2.00000
    318      -0.3149      2.00000
    319      -0.3054      2.00000
    320      -0.2954      2.00000
    321      -0.2625      2.00000
    322      -0.2442      2.00000
    323      -0.2365      2.00000
    324      -0.2271      2.00000
    325      -0.2177      2.00000
    326      -0.2050      2.00000
    327      -0.1791      2.00000
    328      -0.1587      2.00000
    329      -0.1512      2.00000
    330      -0.1332      2.00000
    331      -0.1268      2.00000
    332      -0.1060      2.00000
    333      -0.0747      2.00000
    334      -0.0606      2.00000
    335      -0.0516      2.00000
    336      -0.0173      2.00000
    337       0.0040      2.00000
    338       0.0124      2.00000
    339       0.0330      2.00000
    340       0.0424      2.00000
    341       0.0528      2.00000
    342       0.0801      2.00000
    343       0.0931      2.00000
    344       0.1121      2.00000
    345       0.1520      2.00000
    346       0.1562      2.00000
    347       0.1960      2.00000
    348       0.2049      2.00000
    349       0.2176      2.00000
    350       0.2306      2.00000
    351       0.2474      2.00000
    352       0.2762      2.00000
    353       0.2911      2.00000
    354       0.3219      2.00000
    355       0.3273      2.00000
    356       0.3699      2.00000
    357       0.4045      2.00000
    358       0.4138      2.00000
    359       0.4464      2.00000
    360       0.4604      2.00000
    361       0.4760      2.00000
    362       0.5138      2.00000
    363       0.5349      2.00000
    364       0.5716      2.00000
    365       0.6210      2.00000
    366       0.6715      2.00000
    367       0.6901      2.00000
    368       0.7059      2.00000
    369       0.7131      2.00000
    370       0.7398      2.00000
    371       0.8226      2.00000
    372       0.9007      2.00000
    373       0.9162      2.00000
    374       0.9528      2.00000
    375       0.9814      2.00000
    376       0.9848      2.00000
    377       1.0447      2.00000
    378       1.0640      2.00000
    379       1.0670      2.00000
    380       1.0880      2.00000
    381       1.1118      2.00000
    382       1.1211      2.00000
    383       1.1336      2.00000
    384       1.1689      2.00000
    385       1.1951      2.00000
    386       1.2118      2.00000
    387       1.2172      2.00000
    388       1.2355      2.00000
    389       1.2476      2.00000
    390       1.2626      2.00000
    391       1.2706      2.00000
    392       1.2817      2.00000
    393       1.2948      2.00000
    394       1.3163      2.00000
    395       1.3192      2.00000
    396       1.3266      2.00000
    397       1.3474      2.00000
    398       1.3679      2.00000
    399       1.3923      2.00000
    400       1.4020      2.00000
    401       1.4074      2.00000
    402       1.4226      2.00000
    403       1.4402      2.00000
    404       1.4513      2.00000
    405       1.4591      2.00000
    406       1.4595      2.00000
    407       1.4836      2.00000
    408       1.4986      2.00000
    409       1.5060      2.00000
    410       1.5151      2.00000
    411       1.5547      2.00000
    412       1.5593      2.00000
    413       1.5811      2.00000
    414       1.5843      2.00000
    415       1.5996      2.00000
    416       1.6140      2.00000
    417       1.6236      2.00000
    418       1.6436      2.00000
    419       1.6766      2.00000
    420       1.7063      2.00000
    421       1.7221      2.00000
    422       1.7413      2.00000
    423       1.7464      2.00000
    424       1.7593      2.00000
    425       1.7663      2.00000
    426       1.7977      2.00000
    427       1.8285      2.00000
    428       1.8819      2.00000
    429       1.9216      2.00000
    430       1.9321      2.00000
    431       1.9942      2.00000
    432       2.0284      2.00000
    433       7.6175      0.00000
    434       7.9590      0.00000
    435       8.0488      0.00000
    436       8.1099      0.00000
    437       8.1938      0.00000
    438       8.2194      0.00000
    439       8.2926      0.00000
    440       8.3903      0.00000
    441       8.4115      0.00000
    442       8.4527      0.00000
    443       8.4780      0.00000
    444       8.5161      0.00000
    445       8.5424      0.00000
    446       8.5969      0.00000
    447       8.6067      0.00000
    448       8.6465      0.00000
    449       8.6519      0.00000
    450       8.6722      0.00000
    451       8.7021      0.00000
    452       8.7521      0.00000
    453       8.7706      0.00000
    454       8.8008      0.00000
    455       8.8053      0.00000
    456       8.8218      0.00000
    457       8.8487      0.00000
    458       8.8640      0.00000
    459       8.8858      0.00000
    460       8.9171      0.00000
    461       8.9212      0.00000
    462       8.9682      0.00000
    463       8.9870      0.00000
    464       9.0013      0.00000
    465       9.0171      0.00000
    466       9.0538      0.00000
    467       9.0775      0.00000
    468       9.0876      0.00000
    469       9.1094      0.00000
    470       9.1215      0.00000
    471       9.1485      0.00000
    472       9.1523      0.00000
    473       9.1598      0.00000
    474       9.1713      0.00000
    475       9.2019      0.00000
    476       9.2122      0.00000
    477       9.2423      0.00000
    478       9.2525      0.00000
    479       9.2628      0.00000
    480       9.2781      0.00000
    481       9.2878      0.00000
    482       9.2905      0.00000
    483       9.3065      0.00000
    484       9.3272      0.00000
    485       9.3438      0.00000
    486       9.3587      0.00000
    487       9.3622      0.00000
    488       9.3806      0.00000
    489       9.3899      0.00000
    490       9.4077      0.00000
    491       9.4298      0.00000
    492       9.4373      0.00000
    493       9.4457      0.00000
    494       9.4645      0.00000
    495       9.4973      0.00000
    496       9.5018      0.00000
    497       9.5200      0.00000
    498       9.5375      0.00000
    499       9.5441      0.00000
    500       9.5667      0.00000
    501       9.5765      0.00000
    502       9.5842      0.00000
    503       9.5941      0.00000
    504       9.5972      0.00000
    505       9.6154      0.00000
    506       9.6313      0.00000
    507       9.6473      0.00000
    508       9.6595      0.00000
    509       9.6696      0.00000
    510       9.6768      0.00000
    511       9.6921      0.00000
    512       9.7028      0.00000
    513       9.7119      0.00000
    514       9.7377      0.00000
    515       9.7487      0.00000
    516       9.7603      0.00000
    517       9.7920      0.00000
    518       9.8099      0.00000
    519       9.8183      0.00000
    520       9.8321      0.00000
    521       9.8499      0.00000
    522       9.8670      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3666      2.00000
      2     -36.2164      2.00000
      3     -36.1937      2.00000
      4     -36.1676      2.00000
      5     -36.1492      2.00000
      6     -36.0874      2.00000
      7     -36.0685      2.00000
      8     -36.0198      2.00000
      9     -35.9746      2.00000
     10     -35.9600      2.00000
     11     -35.9225      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8437      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7596      2.00000
     18     -35.7366      2.00000
     19     -35.6847      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4727      2.00000
     29     -35.4461      2.00000
     30     -35.4428      2.00000
     31     -18.6511      2.00000
     32     -18.5347      2.00000
     33     -18.5269      2.00000
     34     -18.4259      2.00000
     35     -18.3799      2.00000
     36     -18.3193      2.00000
     37     -18.2580      2.00000
     38     -18.2507      2.00000
     39     -18.1977      2.00000
     40     -18.1688      2.00000
     41     -18.0952      2.00000
     42     -18.0836      2.00000
     43     -18.0588      2.00000
     44     -18.0558      2.00000
     45     -18.0291      2.00000
     46     -18.0029      2.00000
     47     -17.9761      2.00000
     48     -17.9277      2.00000
     49     -17.8652      2.00000
     50     -17.6039      2.00000
     51     -17.5732      2.00000
     52     -17.5170      2.00000
     53     -17.4973      2.00000
     54     -17.4436      2.00000
     55     -17.4229      2.00000
     56     -17.4134      2.00000
     57     -17.4069      2.00000
     58     -17.3623      2.00000
     59     -17.3560      2.00000
     60     -17.3276      2.00000
     61     -17.3178      2.00000
     62     -17.2951      2.00000
     63     -17.2649      2.00000
     64     -17.2541      2.00000
     65     -17.2378      2.00000
     66     -17.2220      2.00000
     67     -17.2151      2.00000
     68     -17.2068      2.00000
     69     -17.1987      2.00000
     70     -17.1642      2.00000
     71     -17.1534      2.00000
     72     -17.1432      2.00000
     73     -17.1354      2.00000
     74     -17.1228      2.00000
     75     -17.1204      2.00000
     76     -17.1110      2.00000
     77     -17.0961      2.00000
     78     -17.0909      2.00000
     79     -17.0769      2.00000
     80     -17.0673      2.00000
     81     -17.0450      2.00000
     82     -17.0390      2.00000
     83     -17.0315      2.00000
     84     -17.0195      2.00000
     85     -17.0054      2.00000
     86     -17.0002      2.00000
     87     -16.9921      2.00000
     88     -16.9804      2.00000
     89     -16.9681      2.00000
     90     -16.9639      2.00000
     91     -16.9483      2.00000
     92     -16.9463      2.00000
     93     -16.9339      2.00000
     94     -16.9254      2.00000
     95     -16.9141      2.00000
     96     -16.8956      2.00000
     97     -16.8913      2.00000
     98     -16.8854      2.00000
     99     -16.8732      2.00000
    100     -16.8536      2.00000
    101     -16.8453      2.00000
    102     -16.8421      2.00000
    103     -16.8369      2.00000
    104     -16.8275      2.00000
    105     -16.8170      2.00000
    106     -16.8110      2.00000
    107     -16.7970      2.00000
    108     -16.7732      2.00000
    109     -16.7669      2.00000
    110     -16.7536      2.00000
    111     -16.7487      2.00000
    112     -16.7430      2.00000
    113     -16.7330      2.00000
    114     -16.7213      2.00000
    115     -16.7153      2.00000
    116     -16.7100      2.00000
    117     -16.7041      2.00000
    118     -16.6945      2.00000
    119     -16.6769      2.00000
    120     -16.6529      2.00000
    121     -16.6398      2.00000
    122     -16.6279      2.00000
    123     -16.6160      2.00000
    124     -16.6055      2.00000
    125     -16.5960      2.00000
    126     -16.5920      2.00000
    127     -16.5853      2.00000
    128     -16.5680      2.00000
    129     -16.5556      2.00000
    130     -16.5531      2.00000
    131     -16.5367      2.00000
    132     -16.5141      2.00000
    133     -16.4935      2.00000
    134     -16.4709      2.00000
    135     -16.4434      2.00000
    136     -16.4104      2.00000
    137     -16.3997      2.00000
    138     -16.3851      2.00000
    139     -16.3555      2.00000
    140     -15.7265      2.00000
    141     -15.6771      2.00000
    142     -15.6629      2.00000
    143     -15.6078      2.00000
    144     -15.5533      2.00000
    145     -15.5071      2.00000
    146     -15.4918      2.00000
    147     -15.4863      2.00000
    148     -15.4500      2.00000
    149     -15.4335      2.00000
    150     -15.4253      2.00000
    151     -15.3866      2.00000
    152     -15.3640      2.00000
    153     -15.3580      2.00000
    154     -15.3442      2.00000
    155     -15.3355      2.00000
    156     -15.3148      2.00000
    157     -15.2839      2.00000
    158     -15.2773      2.00000
    159     -15.2624      2.00000
    160     -15.2296      2.00000
    161     -15.2156      2.00000
    162     -15.2127      2.00000
    163     -15.1938      2.00000
    164     -15.1880      2.00000
    165     -15.1841      2.00000
    166     -15.1617      2.00000
    167     -15.1538      2.00000
    168     -15.1442      2.00000
    169     -15.1234      2.00000
    170     -15.1167      2.00000
    171     -15.1076      2.00000
    172     -15.0852      2.00000
    173     -15.0673      2.00000
    174     -15.0633      2.00000
    175     -15.0576      2.00000
    176     -15.0562      2.00000
    177     -15.0167      2.00000
    178     -15.0153      2.00000
    179     -15.0074      2.00000
    180     -14.9773      2.00000
    181     -14.9672      2.00000
    182     -14.9543      2.00000
    183     -14.9439      2.00000
    184     -14.9221      2.00000
    185     -14.9036      2.00000
    186     -14.9024      2.00000
    187     -14.8798      2.00000
    188     -14.8611      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8031      2.00000
    192     -14.7820      2.00000
    193     -14.7730      2.00000
    194     -14.7455      2.00000
    195     -14.6426      2.00000
    196     -14.6327      2.00000
    197     -14.5259      2.00000
    198     -14.4746      2.00000
    199      -6.1847      2.00000
    200      -5.3643      2.00000
    201      -5.2756      2.00000
    202      -5.2080      2.00000
    203      -5.1317      2.00000
    204      -5.0459      2.00000
    205      -5.0201      2.00000
    206      -4.9990      2.00000
    207      -4.9458      2.00000
    208      -4.9202      2.00000
    209      -4.9106      2.00000
    210      -4.8187      2.00000
    211      -4.8028      2.00000
    212      -4.7809      2.00000
    213      -4.7090      2.00000
    214      -4.6876      2.00000
    215      -4.6688      2.00000
    216      -4.6178      2.00000
    217      -4.5488      2.00000
    218      -3.5571      2.00000
    219      -3.4048      2.00000
    220      -3.2927      2.00000
    221      -3.2532      2.00000
    222      -3.1916      2.00000
    223      -3.1511      2.00000
    224      -3.1330      2.00000
    225      -3.1093      2.00000
    226      -3.0713      2.00000
    227      -3.0372      2.00000
    228      -3.0100      2.00000
    229      -2.9780      2.00000
    230      -2.9685      2.00000
    231      -2.9658      2.00000
    232      -2.9539      2.00000
    233      -2.9167      2.00000
    234      -2.8852      2.00000
    235      -2.8778      2.00000
    236      -2.8329      2.00000
    237      -2.8080      2.00000
    238      -2.7945      2.00000
    239      -2.7687      2.00000
    240      -2.7579      2.00000
    241      -2.7404      2.00000
    242      -2.7225      2.00000
    243      -2.7150      2.00000
    244      -2.7058      2.00000
    245      -2.6885      2.00000
    246      -2.6825      2.00000
    247      -2.6610      2.00000
    248      -2.6400      2.00000
    249      -2.6292      2.00000
    250      -2.5991      2.00000
    251      -2.5833      2.00000
    252      -2.5515      2.00000
    253      -2.5383      2.00000
    254      -2.5307      2.00000
    255      -2.5076      2.00000
    256      -2.4968      2.00000
    257      -2.4859      2.00000
    258      -2.4524      2.00000
    259      -2.4199      2.00000
    260      -2.4028      2.00000
    261      -2.3882      2.00000
    262      -2.3697      2.00000
    263      -2.3630      2.00000
    264      -2.3332      2.00000
    265      -2.2951      2.00000
    266      -2.2828      2.00000
    267      -2.2736      2.00000
    268      -2.2358      2.00000
    269      -2.2260      2.00000
    270      -2.2165      2.00000
    271      -2.1742      2.00000
    272      -2.1463      2.00000
    273      -2.1234      2.00000
    274      -2.1016      2.00000
    275      -2.0667      2.00000
    276      -1.9463      2.00000
    277      -1.6332      2.00000
    278      -1.2351      2.00000
    279      -1.1879      2.00000
    280      -1.1067      2.00000
    281      -1.0815      2.00000
    282      -1.0212      2.00000
    283      -0.9639      2.00000
    284      -0.9453      2.00000
    285      -0.9228      2.00000
    286      -0.8654      2.00000
    287      -0.8474      2.00000
    288      -0.8165      2.00000
    289      -0.8093      2.00000
    290      -0.7871      2.00000
    291      -0.7663      2.00000
    292      -0.7354      2.00000
    293      -0.7210      2.00000
    294      -0.7086      2.00000
    295      -0.6932      2.00000
    296      -0.6815      2.00000
    297      -0.6436      2.00000
    298      -0.6199      2.00000
    299      -0.6184      2.00000
    300      -0.6042      2.00000
    301      -0.5766      2.00000
    302      -0.5647      2.00000
    303      -0.5553      2.00000
    304      -0.5287      2.00000
    305      -0.5249      2.00000
    306      -0.4884      2.00000
    307      -0.4692      2.00000
    308      -0.4652      2.00000
    309      -0.4574      2.00000
    310      -0.4308      2.00000
    311      -0.4113      2.00000
    312      -0.4026      2.00000
    313      -0.3673      2.00000
    314      -0.3632      2.00000
    315      -0.3508      2.00000
    316      -0.3332      2.00000
    317      -0.3230      2.00000
    318      -0.3150      2.00000
    319      -0.2975      2.00000
    320      -0.2785      2.00000
    321      -0.2751      2.00000
    322      -0.2442      2.00000
    323      -0.2416      2.00000
    324      -0.2384      2.00000
    325      -0.2171      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1551      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1314      2.00000
    332      -0.1151      2.00000
    333      -0.0722      2.00000
    334      -0.0591      2.00000
    335      -0.0352      2.00000
    336      -0.0210      2.00000
    337      -0.0041      2.00000
    338       0.0004      2.00000
    339       0.0270      2.00000
    340       0.0415      2.00000
    341       0.0627      2.00000
    342       0.0761      2.00000
    343       0.0888      2.00000
    344       0.1273      2.00000
    345       0.1580      2.00000
    346       0.1741      2.00000
    347       0.1778      2.00000
    348       0.2060      2.00000
    349       0.2235      2.00000
    350       0.2382      2.00000
    351       0.2544      2.00000
    352       0.2730      2.00000
    353       0.3017      2.00000
    354       0.3197      2.00000
    355       0.3305      2.00000
    356       0.3658      2.00000
    357       0.3917      2.00000
    358       0.4159      2.00000
    359       0.4391      2.00000
    360       0.4617      2.00000
    361       0.4830      2.00000
    362       0.5080      2.00000
    363       0.5321      2.00000
    364       0.5677      2.00000
    365       0.6233      2.00000
    366       0.6746      2.00000
    367       0.6852      2.00000
    368       0.7051      2.00000
    369       0.7087      2.00000
    370       0.7695      2.00000
    371       0.8241      2.00000
    372       0.8782      2.00000
    373       0.9257      2.00000
    374       0.9625      2.00000
    375       0.9927      2.00000
    376       1.0118      2.00000
    377       1.0446      2.00000
    378       1.0594      2.00000
    379       1.0798      2.00000
    380       1.0861      2.00000
    381       1.1163      2.00000
    382       1.1200      2.00000
    383       1.1369      2.00000
    384       1.1630      2.00000
    385       1.1870      2.00000
    386       1.1959      2.00000
    387       1.2153      2.00000
    388       1.2348      2.00000
    389       1.2570      2.00000
    390       1.2616      2.00000
    391       1.2735      2.00000
    392       1.2842      2.00000
    393       1.2910      2.00000
    394       1.3144      2.00000
    395       1.3270      2.00000
    396       1.3373      2.00000
    397       1.3572      2.00000
    398       1.3715      2.00000
    399       1.3968      2.00000
    400       1.3998      2.00000
    401       1.4080      2.00000
    402       1.4196      2.00000
    403       1.4319      2.00000
    404       1.4421      2.00000
    405       1.4622      2.00000
    406       1.4727      2.00000
    407       1.4769      2.00000
    408       1.4856      2.00000
    409       1.4952      2.00000
    410       1.5032      2.00000
    411       1.5435      2.00000
    412       1.5543      2.00000
    413       1.5720      2.00000
    414       1.5836      2.00000
    415       1.5984      2.00000
    416       1.6161      2.00000
    417       1.6271      2.00000
    418       1.6690      2.00000
    419       1.6773      2.00000
    420       1.7119      2.00000
    421       1.7279      2.00000
    422       1.7317      2.00000
    423       1.7433      2.00000
    424       1.7565      2.00000
    425       1.7723      2.00000
    426       1.7988      2.00000
    427       1.8283      2.00000
    428       1.8834      2.00000
    429       1.9162      2.00000
    430       1.9346      2.00000
    431       1.9964      2.00000
    432       2.0288      2.00000
    433       7.6417      0.00000
    434       7.9543      0.00000
    435       8.0707      0.00000
    436       8.1188      0.00000
    437       8.1637      0.00000
    438       8.1962      0.00000
    439       8.3057      0.00000
    440       8.3938      0.00000
    441       8.4004      0.00000
    442       8.4382      0.00000
    443       8.4686      0.00000
    444       8.4912      0.00000
    445       8.5247      0.00000
    446       8.5713      0.00000
    447       8.6097      0.00000
    448       8.6159      0.00000
    449       8.6474      0.00000
    450       8.7064      0.00000
    451       8.7372      0.00000
    452       8.7735      0.00000
    453       8.7863      0.00000
    454       8.8004      0.00000
    455       8.8142      0.00000
    456       8.8318      0.00000
    457       8.8551      0.00000
    458       8.9018      0.00000
    459       8.9147      0.00000
    460       8.9178      0.00000
    461       8.9471      0.00000
    462       8.9542      0.00000
    463       8.9778      0.00000
    464       8.9895      0.00000
    465       9.0286      0.00000
    466       9.0447      0.00000
    467       9.0701      0.00000
    468       9.0780      0.00000
    469       9.1029      0.00000
    470       9.1157      0.00000
    471       9.1247      0.00000
    472       9.1397      0.00000
    473       9.1600      0.00000
    474       9.1806      0.00000
    475       9.1940      0.00000
    476       9.2046      0.00000
    477       9.2389      0.00000
    478       9.2432      0.00000
    479       9.2550      0.00000
    480       9.2823      0.00000
    481       9.2861      0.00000
    482       9.2972      0.00000
    483       9.3152      0.00000
    484       9.3311      0.00000
    485       9.3390      0.00000
    486       9.3457      0.00000
    487       9.3596      0.00000
    488       9.3761      0.00000
    489       9.3837      0.00000
    490       9.4052      0.00000
    491       9.4271      0.00000
    492       9.4501      0.00000
    493       9.4591      0.00000
    494       9.4673      0.00000
    495       9.4832      0.00000
    496       9.5014      0.00000
    497       9.5150      0.00000
    498       9.5263      0.00000
    499       9.5431      0.00000
    500       9.5504      0.00000
    501       9.5713      0.00000
    502       9.5810      0.00000
    503       9.5865      0.00000
    504       9.5959      0.00000
    505       9.6131      0.00000
    506       9.6230      0.00000
    507       9.6415      0.00000
    508       9.6523      0.00000
    509       9.6533      0.00000
    510       9.6744      0.00000
    511       9.6841      0.00000
    512       9.6946      0.00000
    513       9.7138      0.00000
    514       9.7328      0.00000
    515       9.7563      0.00000
    516       9.7741      0.00000
    517       9.7899      0.00000
    518       9.7931      0.00000
    519       9.8018      0.00000
    520       9.8361      0.00000
    521       9.8523      0.00000
    522       9.8555      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3666      2.00000
      2     -36.2164      2.00000
      3     -36.1937      2.00000
      4     -36.1676      2.00000
      5     -36.1492      2.00000
      6     -36.0874      2.00000
      7     -36.0685      2.00000
      8     -36.0198      2.00000
      9     -35.9746      2.00000
     10     -35.9601      2.00000
     11     -35.9225      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8437      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7596      2.00000
     18     -35.7366      2.00000
     19     -35.6847      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4924      2.00000
     28     -35.4727      2.00000
     29     -35.4461      2.00000
     30     -35.4428      2.00000
     31     -18.6407      2.00000
     32     -18.5424      2.00000
     33     -18.5183      2.00000
     34     -18.4415      2.00000
     35     -18.3491      2.00000
     36     -18.3206      2.00000
     37     -18.2700      2.00000
     38     -18.2399      2.00000
     39     -18.2015      2.00000
     40     -18.1708      2.00000
     41     -18.1082      2.00000
     42     -18.0847      2.00000
     43     -18.0825      2.00000
     44     -18.0612      2.00000
     45     -18.0299      2.00000
     46     -18.0006      2.00000
     47     -17.9809      2.00000
     48     -17.9272      2.00000
     49     -17.8630      2.00000
     50     -17.6214      2.00000
     51     -17.5418      2.00000
     52     -17.5048      2.00000
     53     -17.4923      2.00000
     54     -17.4806      2.00000
     55     -17.4507      2.00000
     56     -17.3915      2.00000
     57     -17.3719      2.00000
     58     -17.3451      2.00000
     59     -17.3338      2.00000
     60     -17.3226      2.00000
     61     -17.3039      2.00000
     62     -17.2920      2.00000
     63     -17.2796      2.00000
     64     -17.2685      2.00000
     65     -17.2445      2.00000
     66     -17.2362      2.00000
     67     -17.2137      2.00000
     68     -17.2085      2.00000
     69     -17.1947      2.00000
     70     -17.1718      2.00000
     71     -17.1657      2.00000
     72     -17.1441      2.00000
     73     -17.1347      2.00000
     74     -17.1264      2.00000
     75     -17.1130      2.00000
     76     -17.1125      2.00000
     77     -17.0977      2.00000
     78     -17.0781      2.00000
     79     -17.0733      2.00000
     80     -17.0605      2.00000
     81     -17.0527      2.00000
     82     -17.0399      2.00000
     83     -17.0368      2.00000
     84     -17.0180      2.00000
     85     -17.0106      2.00000
     86     -16.9927      2.00000
     87     -16.9853      2.00000
     88     -16.9769      2.00000
     89     -16.9687      2.00000
     90     -16.9621      2.00000
     91     -16.9584      2.00000
     92     -16.9453      2.00000
     93     -16.9401      2.00000
     94     -16.9234      2.00000
     95     -16.9097      2.00000
     96     -16.9006      2.00000
     97     -16.8882      2.00000
     98     -16.8840      2.00000
     99     -16.8721      2.00000
    100     -16.8625      2.00000
    101     -16.8509      2.00000
    102     -16.8439      2.00000
    103     -16.8321      2.00000
    104     -16.8265      2.00000
    105     -16.8205      2.00000
    106     -16.8147      2.00000
    107     -16.7873      2.00000
    108     -16.7746      2.00000
    109     -16.7653      2.00000
    110     -16.7570      2.00000
    111     -16.7456      2.00000
    112     -16.7435      2.00000
    113     -16.7301      2.00000
    114     -16.7221      2.00000
    115     -16.7169      2.00000
    116     -16.7142      2.00000
    117     -16.7088      2.00000
    118     -16.6892      2.00000
    119     -16.6705      2.00000
    120     -16.6418      2.00000
    121     -16.6400      2.00000
    122     -16.6312      2.00000
    123     -16.6174      2.00000
    124     -16.6082      2.00000
    125     -16.5992      2.00000
    126     -16.5878      2.00000
    127     -16.5863      2.00000
    128     -16.5754      2.00000
    129     -16.5533      2.00000
    130     -16.5492      2.00000
    131     -16.5403      2.00000
    132     -16.5174      2.00000
    133     -16.4876      2.00000
    134     -16.4691      2.00000
    135     -16.4487      2.00000
    136     -16.4127      2.00000
    137     -16.3994      2.00000
    138     -16.3810      2.00000
    139     -16.3574      2.00000
    140     -15.7550      2.00000
    141     -15.6756      2.00000
    142     -15.6387      2.00000
    143     -15.5992      2.00000
    144     -15.5559      2.00000
    145     -15.5080      2.00000
    146     -15.4932      2.00000
    147     -15.4832      2.00000
    148     -15.4575      2.00000
    149     -15.4372      2.00000
    150     -15.4044      2.00000
    151     -15.3799      2.00000
    152     -15.3612      2.00000
    153     -15.3484      2.00000
    154     -15.3433      2.00000
    155     -15.3370      2.00000
    156     -15.3152      2.00000
    157     -15.2886      2.00000
    158     -15.2709      2.00000
    159     -15.2598      2.00000
    160     -15.2436      2.00000
    161     -15.2274      2.00000
    162     -15.2137      2.00000
    163     -15.1935      2.00000
    164     -15.1911      2.00000
    165     -15.1862      2.00000
    166     -15.1592      2.00000
    167     -15.1488      2.00000
    168     -15.1451      2.00000
    169     -15.1345      2.00000
    170     -15.1237      2.00000
    171     -15.0970      2.00000
    172     -15.0855      2.00000
    173     -15.0733      2.00000
    174     -15.0618      2.00000
    175     -15.0559      2.00000
    176     -15.0540      2.00000
    177     -15.0212      2.00000
    178     -15.0166      2.00000
    179     -15.0112      2.00000
    180     -14.9771      2.00000
    181     -14.9720      2.00000
    182     -14.9523      2.00000
    183     -14.9380      2.00000
    184     -14.9274      2.00000
    185     -14.9003      2.00000
    186     -14.8968      2.00000
    187     -14.8846      2.00000
    188     -14.8644      2.00000
    189     -14.8425      2.00000
    190     -14.8395      2.00000
    191     -14.8056      2.00000
    192     -14.7805      2.00000
    193     -14.7733      2.00000
    194     -14.7469      2.00000
    195     -14.6418      2.00000
    196     -14.6322      2.00000
    197     -14.5256      2.00000
    198     -14.4746      2.00000
    199      -6.1777      2.00000
    200      -5.3937      2.00000
    201      -5.2689      2.00000
    202      -5.1750      2.00000
    203      -5.1446      2.00000
    204      -5.0431      2.00000
    205      -5.0165      2.00000
    206      -5.0057      2.00000
    207      -4.9494      2.00000
    208      -4.9210      2.00000
    209      -4.9071      2.00000
    210      -4.8220      2.00000
    211      -4.7952      2.00000
    212      -4.7915      2.00000
    213      -4.7080      2.00000
    214      -4.6909      2.00000
    215      -4.6644      2.00000
    216      -4.6153      2.00000
    217      -4.5484      2.00000
    218      -3.5223      2.00000
    219      -3.3811      2.00000
    220      -3.3030      2.00000
    221      -3.2560      2.00000
    222      -3.1820      2.00000
    223      -3.1510      2.00000
    224      -3.1116      2.00000
    225      -3.0910      2.00000
    226      -3.0671      2.00000
    227      -3.0358      2.00000
    228      -3.0126      2.00000
    229      -2.9977      2.00000
    230      -2.9836      2.00000
    231      -2.9782      2.00000
    232      -2.9504      2.00000
    233      -2.9263      2.00000
    234      -2.8768      2.00000
    235      -2.8609      2.00000
    236      -2.8173      2.00000
    237      -2.8075      2.00000
    238      -2.7735      2.00000
    239      -2.7598      2.00000
    240      -2.7545      2.00000
    241      -2.7413      2.00000
    242      -2.7288      2.00000
    243      -2.7228      2.00000
    244      -2.6940      2.00000
    245      -2.6850      2.00000
    246      -2.6790      2.00000
    247      -2.6513      2.00000
    248      -2.6401      2.00000
    249      -2.6230      2.00000
    250      -2.5931      2.00000
    251      -2.5888      2.00000
    252      -2.5812      2.00000
    253      -2.5509      2.00000
    254      -2.5315      2.00000
    255      -2.5264      2.00000
    256      -2.5129      2.00000
    257      -2.4880      2.00000
    258      -2.4495      2.00000
    259      -2.4292      2.00000
    260      -2.4229      2.00000
    261      -2.4051      2.00000
    262      -2.3854      2.00000
    263      -2.3655      2.00000
    264      -2.3356      2.00000
    265      -2.3235      2.00000
    266      -2.2853      2.00000
    267      -2.2736      2.00000
    268      -2.2456      2.00000
    269      -2.2211      2.00000
    270      -2.2167      2.00000
    271      -2.1787      2.00000
    272      -2.1463      2.00000
    273      -2.1267      2.00000
    274      -2.0970      2.00000
    275      -2.0625      2.00000
    276      -1.9479      2.00000
    277      -1.6329      2.00000
    278      -1.3529      2.00000
    279      -1.2036      2.00000
    280      -1.0922      2.00000
    281      -1.0440      2.00000
    282      -1.0132      2.00000
    283      -0.9825      2.00000
    284      -0.9358      2.00000
    285      -0.9134      2.00000
    286      -0.8552      2.00000
    287      -0.8267      2.00000
    288      -0.8196      2.00000
    289      -0.7927      2.00000
    290      -0.7738      2.00000
    291      -0.7540      2.00000
    292      -0.7387      2.00000
    293      -0.7252      2.00000
    294      -0.7023      2.00000
    295      -0.6835      2.00000
    296      -0.6692      2.00000
    297      -0.6460      2.00000
    298      -0.6409      2.00000
    299      -0.6205      2.00000
    300      -0.6028      2.00000
    301      -0.5988      2.00000
    302      -0.5817      2.00000
    303      -0.5535      2.00000
    304      -0.5354      2.00000
    305      -0.5066      2.00000
    306      -0.4943      2.00000
    307      -0.4707      2.00000
    308      -0.4581      2.00000
    309      -0.4448      2.00000
    310      -0.4395      2.00000
    311      -0.4042      2.00000
    312      -0.3903      2.00000
    313      -0.3644      2.00000
    314      -0.3509      2.00000
    315      -0.3468      2.00000
    316      -0.3294      2.00000
    317      -0.3186      2.00000
    318      -0.3132      2.00000
    319      -0.2997      2.00000
    320      -0.2850      2.00000
    321      -0.2634      2.00000
    322      -0.2471      2.00000
    323      -0.2343      2.00000
    324      -0.2222      2.00000
    325      -0.2183      2.00000
    326      -0.1943      2.00000
    327      -0.1781      2.00000
    328      -0.1609      2.00000
    329      -0.1390      2.00000
    330      -0.1339      2.00000
    331      -0.1204      2.00000
    332      -0.1021      2.00000
    333      -0.0878      2.00000
    334      -0.0680      2.00000
    335      -0.0396      2.00000
    336      -0.0211      2.00000
    337      -0.0120      2.00000
    338       0.0027      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0618      2.00000
    342       0.0917      2.00000
    343       0.0990      2.00000
    344       0.1228      2.00000
    345       0.1468      2.00000
    346       0.1811      2.00000
    347       0.1908      2.00000
    348       0.2009      2.00000
    349       0.2164      2.00000
    350       0.2384      2.00000
    351       0.2459      2.00000
    352       0.2742      2.00000
    353       0.2978      2.00000
    354       0.3240      2.00000
    355       0.3303      2.00000
    356       0.3708      2.00000
    357       0.3900      2.00000
    358       0.4185      2.00000
    359       0.4356      2.00000
    360       0.4652      2.00000
    361       0.4833      2.00000
    362       0.5102      2.00000
    363       0.5313      2.00000
    364       0.5653      2.00000
    365       0.6223      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7038      2.00000
    369       0.7170      2.00000
    370       0.7933      2.00000
    371       0.8495      2.00000
    372       0.8879      2.00000
    373       0.9199      2.00000
    374       0.9354      2.00000
    375       0.9706      2.00000
    376       1.0029      2.00000
    377       1.0524      2.00000
    378       1.0739      2.00000
    379       1.0885      2.00000
    380       1.0953      2.00000
    381       1.0966      2.00000
    382       1.1132      2.00000
    383       1.1205      2.00000
    384       1.1459      2.00000
    385       1.1890      2.00000
    386       1.1942      2.00000
    387       1.2176      2.00000
    388       1.2285      2.00000
    389       1.2387      2.00000
    390       1.2676      2.00000
    391       1.2740      2.00000
    392       1.2872      2.00000
    393       1.3062      2.00000
    394       1.3223      2.00000
    395       1.3261      2.00000
    396       1.3285      2.00000
    397       1.3451      2.00000
    398       1.3614      2.00000
    399       1.3861      2.00000
    400       1.3961      2.00000
    401       1.4061      2.00000
    402       1.4098      2.00000
    403       1.4352      2.00000
    404       1.4422      2.00000
    405       1.4672      2.00000
    406       1.4742      2.00000
    407       1.4822      2.00000
    408       1.4856      2.00000
    409       1.5071      2.00000
    410       1.5149      2.00000
    411       1.5557      2.00000
    412       1.5639      2.00000
    413       1.5744      2.00000
    414       1.5856      2.00000
    415       1.5953      2.00000
    416       1.6182      2.00000
    417       1.6280      2.00000
    418       1.6458      2.00000
    419       1.6785      2.00000
    420       1.7073      2.00000
    421       1.7168      2.00000
    422       1.7299      2.00000
    423       1.7477      2.00000
    424       1.7622      2.00000
    425       1.7719      2.00000
    426       1.7973      2.00000
    427       1.8236      2.00000
    428       1.8882      2.00000
    429       1.9193      2.00000
    430       1.9348      2.00000
    431       1.9965      2.00000
    432       2.0257      2.00000
    433       7.5819      0.00000
    434       7.9550      0.00000
    435       8.0349      0.00000
    436       8.1151      0.00000
    437       8.1502      0.00000
    438       8.1750      0.00000
    439       8.3368      0.00000
    440       8.3603      0.00000
    441       8.4091      0.00000
    442       8.4265      0.00000
    443       8.4918      0.00000
    444       8.5116      0.00000
    445       8.5321      0.00000
    446       8.5780      0.00000
    447       8.6362      0.00000
    448       8.6474      0.00000
    449       8.6661      0.00000
    450       8.6709      0.00000
    451       8.7371      0.00000
    452       8.7513      0.00000
    453       8.7641      0.00000
    454       8.7999      0.00000
    455       8.8235      0.00000
    456       8.8276      0.00000
    457       8.8494      0.00000
    458       8.8727      0.00000
    459       8.9176      0.00000
    460       8.9257      0.00000
    461       8.9522      0.00000
    462       8.9757      0.00000
    463       8.9860      0.00000
    464       9.0048      0.00000
    465       9.0243      0.00000
    466       9.0449      0.00000
    467       9.0622      0.00000
    468       9.0944      0.00000
    469       9.0974      0.00000
    470       9.1226      0.00000
    471       9.1419      0.00000
    472       9.1610      0.00000
    473       9.1727      0.00000
    474       9.1865      0.00000
    475       9.1955      0.00000
    476       9.2182      0.00000
    477       9.2305      0.00000
    478       9.2435      0.00000
    479       9.2656      0.00000
    480       9.2802      0.00000
    481       9.2883      0.00000
    482       9.2963      0.00000
    483       9.3056      0.00000
    484       9.3197      0.00000
    485       9.3310      0.00000
    486       9.3555      0.00000
    487       9.3700      0.00000
    488       9.3763      0.00000
    489       9.4017      0.00000
    490       9.4240      0.00000
    491       9.4275      0.00000
    492       9.4337      0.00000
    493       9.4493      0.00000
    494       9.4667      0.00000
    495       9.4846      0.00000
    496       9.5012      0.00000
    497       9.5225      0.00000
    498       9.5348      0.00000
    499       9.5491      0.00000
    500       9.5633      0.00000
    501       9.5661      0.00000
    502       9.5728      0.00000
    503       9.5872      0.00000
    504       9.6098      0.00000
    505       9.6139      0.00000
    506       9.6340      0.00000
    507       9.6562      0.00000
    508       9.6643      0.00000
    509       9.6738      0.00000
    510       9.6813      0.00000
    511       9.7003      0.00000
    512       9.7194      0.00000
    513       9.7310      0.00000
    514       9.7427      0.00000
    515       9.7461      0.00000
    516       9.7640      0.00000
    517       9.7748      0.00000
    518       9.8030      0.00000
    519       9.8161      0.00000
    520       9.8361      0.00000
    521       9.8486      0.00000
    522       9.8512      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.084   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.084   0.026  -8.592  -0.053  -0.035  10.339   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.275
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.035
  0.083  -0.105  -0.035  10.339   0.070   0.047 -12.291  -0.095
  0.054  -0.069  -0.026   0.070  10.275   0.035  -0.095 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16965.08972-16736.29859-15833.49018    30.38535    25.39426     7.04659
  Hartree  5547.19597  5651.17288  6121.72795    10.91030    19.68396     6.89315
  E(xc)   -4053.92463 -4053.09928 -4048.89386     0.22345     0.14033     0.03554
  Local   -1858.93459 -2162.18373 -3502.67267   -30.03971   -47.16380   -14.66912
  n-local -2182.67621 -2181.12175 -2199.55665     1.05826     0.20787     0.30296
  augment  1164.26808  1162.41756  1166.42322    -0.90149     0.18877     0.02054
  Kinetic 15136.68659 15103.47256 15082.71405   -16.15954     1.54660     0.03730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.57102   -51.73686   -49.84465    -4.52338    -0.00201    -0.33305
  in kB     -47.49629   -50.59208   -48.74174    -4.42330    -0.00196    -0.32568
  external pressure =      -48.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.422E+01 0.101E+03   -.112E+03 0.524E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.780E-04 0.159E-03 -.585E-04
   0.102E+03 0.284E+01 0.106E+03   -.122E+03 0.436E+01 -.133E+03   0.196E+02 -.720E+01 0.267E+02   0.689E-05 -.350E-04 -.162E-04
   0.105E+03 0.713E+01 0.900E+02   -.122E+03 0.252E+01 -.116E+03   0.170E+02 -.966E+01 0.264E+02   -.145E-05 0.636E-04 0.184E-03
   -.912E+02 0.145E+01 -.960E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.684E-04 -.611E-05 0.297E-04
   -.109E+03 -.728E+01 -.111E+03   0.126E+03 -.131E+01 0.139E+03   -.177E+02 0.860E+01 -.281E+02   -.272E-04 0.314E-04 -.296E-04
   -.875E+02 -.141E+01 -.101E+03   0.104E+03 -.915E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   0.479E-04 0.104E-03 0.369E-04
   -.510E+02 0.790E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.692E+00 0.200E+02 0.267E+02   -.380E-04 0.441E-04 -.850E-05
   -.650E+02 0.862E+02 0.102E+03   0.684E+02 -.107E+03 -.129E+03   -.345E+01 0.210E+02 0.267E+02   0.161E-03 0.226E-04 -.100E-04
   -.674E+02 0.898E+02 0.816E+02   0.675E+02 -.111E+03 -.106E+03   -.664E-01 0.208E+02 0.248E+02   -.659E-04 -.119E-04 0.227E-03
   0.461E+02 -.773E+02 -.889E+02   -.446E+02 0.969E+02 0.115E+03   -.157E+01 -.196E+02 -.260E+02   0.519E-04 0.356E-04 0.513E-04
   0.710E+02 -.910E+02 -.110E+03   -.740E+02 0.112E+03 0.137E+03   0.304E+01 -.208E+02 -.272E+02   -.119E-03 -.457E-04 -.179E-04
   0.452E+02 -.762E+02 -.100E+03   -.444E+02 0.960E+02 0.127E+03   -.819E+00 -.198E+02 -.273E+02   -.891E-04 0.447E-04 -.303E-04
   -.424E+02 -.834E+02 0.100E+03   0.592E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   0.380E-04 -.137E-04 -.345E-04
   -.443E+02 -.902E+02 0.102E+03   0.618E+02 0.102E+03 -.129E+03   -.175E+02 -.116E+02 0.268E+02   -.268E-05 -.119E-03 -.113E-03
   -.508E+02 -.923E+02 0.972E+02   0.683E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   -.331E-05 -.727E-04 0.178E-03
   0.429E+02 0.754E+02 -.102E+03   -.602E+02 -.836E+02 0.129E+03   0.173E+02 0.824E+01 -.268E+02   0.560E-04 0.128E-03 0.176E-04
   0.568E+02 0.867E+02 -.118E+03   -.727E+02 -.998E+02 0.143E+03   0.159E+02 0.130E+02 -.248E+02   0.102E-03 -.319E-05 -.114E-03
   0.419E+02 0.774E+02 -.102E+03   -.592E+02 -.871E+02 0.129E+03   0.173E+02 0.964E+01 -.274E+02   0.796E-04 -.727E-04 -.778E-05
   -.926E+02 -.366E+01 0.101E+03   0.110E+03 -.567E+01 -.129E+03   -.176E+02 0.933E+01 0.273E+02   0.296E-04 0.741E-04 0.586E-04
   -.883E+02 0.653E+01 0.968E+02   0.106E+03 -.167E+02 -.125E+03   -.173E+02 0.101E+02 0.282E+02   -.214E-03 -.187E-03 -.232E-03
   -.917E+02 -.166E+01 0.101E+03   0.109E+03 -.794E+01 -.128E+03   -.175E+02 0.960E+01 0.263E+02   0.691E-04 0.144E-03 0.841E-04
   0.874E+02 -.120E+01 -.101E+03   -.104E+03 0.119E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.499E-04 0.819E-04 0.401E-05
   0.853E+02 -.390E+01 -.929E+02   -.100E+03 0.154E+02 0.120E+03   0.150E+02 -.115E+02 -.273E+02   0.246E-04 -.418E-04 -.198E-03
   0.876E+02 0.261E+00 -.991E+02   -.105E+03 0.104E+02 0.127E+03   0.173E+02 -.106E+02 -.279E+02   0.112E-03 0.121E-03 0.125E-03
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.493E+00 -.200E+02 0.273E+02   0.106E-03 0.355E-04 0.576E-04
   0.514E+02 -.730E+02 0.926E+02   -.512E+02 0.922E+02 -.121E+03   -.179E+00 -.192E+02 0.284E+02   0.113E-03 -.130E-03 -.269E-03
   0.470E+02 -.766E+02 0.105E+03   -.471E+02 0.961E+02 -.131E+03   0.157E+00 -.195E+02 0.267E+02   -.800E-04 0.185E-05 0.586E-04
   -.438E+02 0.749E+02 -.101E+03   0.425E+02 -.942E+02 0.128E+03   0.129E+01 0.193E+02 -.271E+02   -.894E-05 0.933E-04 -.294E-04
   -.507E+02 0.761E+02 -.843E+02   0.486E+02 -.950E+02 0.111E+03   0.213E+01 0.189E+02 -.262E+02   0.184E-04 -.888E-05 -.959E-04
   -.452E+02 0.699E+02 -.992E+02   0.444E+02 -.892E+02 0.128E+03   0.742E+00 0.193E+02 -.285E+02   -.202E-03 0.726E-04 0.172E-03
   0.399E+02 0.826E+02 0.103E+03   -.567E+02 -.936E+02 -.130E+03   0.168E+02 0.110E+02 0.273E+02   0.395E-04 0.111E-04 0.120E-03
   0.511E+02 0.569E+02 0.909E+02   -.684E+02 -.613E+02 -.120E+03   0.174E+02 0.440E+01 0.289E+02   0.133E-03 0.175E-03 -.899E-04
   0.426E+02 0.786E+02 0.106E+03   -.594E+02 -.882E+02 -.133E+03   0.168E+02 0.958E+01 0.267E+02   0.409E-04 -.517E-04 0.701E-04
   -.430E+02 -.753E+02 -.101E+03   0.605E+02 0.839E+02 0.128E+03   -.175E+02 -.862E+01 -.271E+02   0.365E-04 0.398E-04 -.238E-04
   -.468E+02 -.606E+02 -.107E+03   0.634E+02 0.681E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.156E-04 0.163E-03 -.187E-03
   -.405E+02 -.730E+02 -.983E+02   0.581E+02 0.807E+02 0.127E+03   -.176E+02 -.774E+01 -.284E+02   -.106E-04 -.155E-03 0.496E-04
   -.655E+02 -.237E+02 0.753E+00   0.913E+02 0.429E+02 -.664E+00   -.258E+02 -.191E+02 -.891E-01   0.204E-04 0.112E-04 0.810E-05
   -.671E+02 -.233E+02 0.242E+01   0.927E+02 0.436E+02 -.198E+01   -.256E+02 -.203E+02 -.436E+00   -.722E-04 -.613E-05 -.102E-03
   -.743E+02 -.192E+02 0.984E+01   0.100E+03 0.374E+02 -.104E+02   -.262E+02 -.181E+02 0.523E+00   -.213E-04 -.783E-04 0.153E-03
   0.666E+02 0.234E+02 0.259E+01   -.926E+02 -.420E+02 -.267E+01   0.260E+02 0.187E+02 0.744E-01   0.573E-04 0.268E-04 0.998E-05
   0.783E+02 0.171E+02 -.266E+01   -.102E+03 -.384E+02 0.228E+01   0.240E+02 0.213E+02 0.381E+00   -.109E-03 -.854E-04 -.636E-04
   0.615E+02 0.239E+02 -.342E+00   -.872E+02 -.431E+02 0.716E+00   0.257E+02 0.192E+02 -.375E+00   0.416E-04 0.175E-04 0.464E-05
   0.521E+02 -.409E+02 -.117E+01   -.816E+02 0.536E+02 0.131E+01   0.295E+02 -.127E+02 -.148E+00   0.652E-04 0.368E-04 0.243E-04
   0.534E+02 -.387E+02 0.224E+01   -.833E+02 0.514E+02 -.253E+01   0.299E+02 -.126E+02 0.289E+00   0.787E-04 -.529E-04 -.182E-03
   0.515E+02 -.414E+02 -.159E+00   -.805E+02 0.551E+02 0.106E+01   0.290E+02 -.137E+02 -.905E+00   0.396E-04 0.363E-04 0.175E-03
   -.512E+02 0.450E+02 0.143E+01   0.804E+02 -.579E+02 -.197E+01   -.291E+02 0.129E+02 0.542E+00   -.519E-05 0.635E-04 0.496E-04
   -.558E+02 0.224E+02 -.809E+01   0.861E+02 -.340E+02 0.803E+01   -.303E+02 0.116E+02 0.639E-01   -.473E-04 -.205E-04 -.715E-04
   -.517E+02 0.437E+02 0.166E+01   0.812E+02 -.563E+02 -.157E+01   -.295E+02 0.126E+02 -.916E-01   0.102E-04 0.477E-04 -.737E-05
   0.108E+02 0.665E+02 0.233E+00   -.702E+01 -.984E+02 -.139E+00   -.378E+01 0.319E+02 -.942E-01   0.420E-04 0.838E-04 0.922E-05
   -.597E+01 0.659E+02 -.512E+01   0.114E+02 -.982E+02 0.606E+01   -.544E+01 0.323E+02 -.939E+00   0.253E-04 0.596E-05 -.177E-03
   0.178E+02 0.700E+02 -.431E+01   -.146E+02 -.102E+03 0.535E+01   -.316E+01 0.317E+02 -.104E+01   -.648E-04 -.679E-04 0.182E-03
   -.924E+01 -.682E+02 -.192E+01   0.560E+01 0.100E+03 0.203E+01   0.364E+01 -.319E+02 -.112E+00   0.533E-04 0.102E-03 0.726E-04
   0.125E+02 -.575E+02 -.324E+01   -.192E+02 0.889E+02 0.282E+01   0.674E+01 -.313E+02 0.423E+00   0.200E-05 -.747E-04 -.704E-04
   -.946E+01 -.670E+02 0.347E+01   0.559E+01 0.988E+02 -.350E+01   0.387E+01 -.319E+02 0.337E-01   -.160E-04 0.325E-04 0.232E-04
   -.858E+02 0.131E+02 0.223E+01   0.114E+03 0.175E+01 -.290E+01   -.285E+02 -.148E+02 0.671E+00   0.260E-04 0.123E-03 -.567E-04
   -.785E+02 0.673E+01 0.194E+02   0.106E+03 0.898E+01 -.227E+02   -.275E+02 -.157E+02 0.324E+01   -.270E-04 -.178E-04 -.104E-03
   -.874E+02 0.124E+02 -.357E+01   0.116E+03 0.237E+01 0.362E+01   -.289E+02 -.148E+02 -.430E-01   -.958E-04 0.283E-04 0.143E-03
   0.840E+02 -.137E+02 0.261E+01   -.112E+03 -.119E+01 -.331E+01   0.285E+02 0.149E+02 0.697E+00   0.733E-04 0.633E-04 0.107E-03
   0.703E+02 0.678E+01 -.466E+00   -.971E+02 -.233E+02 0.415E+00   0.268E+02 0.165E+02 0.543E-01   -.382E-04 0.185E-04 0.451E-04
   0.854E+02 -.127E+02 0.711E+01   -.114E+03 -.211E+01 -.792E+01   0.283E+02 0.149E+02 0.819E+00   -.363E-04 0.126E-03 0.407E-04
   0.321E+02 -.810E+02 0.461E+01   -.591E+02 0.982E+02 -.555E+01   0.270E+02 -.172E+02 0.942E+00   0.136E-04 -.338E-04 -.840E-04
   0.416E+02 -.734E+02 0.890E+01   -.693E+02 0.899E+02 -.114E+02   0.277E+02 -.165E+02 0.247E+01   0.458E-04 0.268E-04 -.133E-03
   0.324E+02 -.847E+02 0.564E+01   -.596E+02 0.103E+03 -.659E+01   0.273E+02 -.178E+02 0.946E+00   -.116E-04 -.945E-04 0.113E-03
   -.350E+02 0.834E+02 0.194E+01   0.622E+02 -.101E+03 -.242E+01   -.272E+02 0.176E+02 0.487E+00   0.668E-04 0.287E-04 0.124E-03
   -.568E+02 0.579E+02 -.199E+02   0.850E+02 -.718E+02 0.218E+02   -.282E+02 0.139E+02 -.196E+01   -.303E-04 -.512E-04 0.476E-04
   -.316E+02 0.807E+02 0.247E+01   0.586E+02 -.979E+02 -.257E+01   -.270E+02 0.173E+02 0.971E-01   -.774E-04 -.567E-04 0.520E-04
   0.557E+02 0.674E+02 0.240E+01   -.572E+02 -.995E+02 -.322E+01   0.142E+01 0.321E+02 0.823E+00   0.718E-04 0.704E-04 -.459E-04
   0.574E+02 0.685E+02 0.955E+01   -.594E+02 -.100E+03 -.107E+02   0.194E+01 0.320E+02 0.120E+01   -.844E-04 -.502E-04 -.405E-04
   0.628E+02 0.686E+02 0.102E+02   -.651E+02 -.101E+03 -.118E+02   0.223E+01 0.321E+02 0.158E+01   0.280E-04 0.730E-04 0.125E-03
   -.547E+02 -.672E+02 0.493E+01   0.561E+02 0.992E+02 -.615E+01   -.147E+01 -.320E+02 0.121E+01   -.189E-04 -.145E-04 0.753E-04
   -.450E+02 -.622E+02 -.323E+02   0.457E+02 0.937E+02 0.389E+02   -.760E+00 -.315E+02 -.659E+01   -.245E-04 -.264E-03 0.945E-04
   -.532E+02 -.672E+02 0.103E+01   0.546E+02 0.992E+02 -.910E+00   -.135E+01 -.320E+02 -.125E+00   0.963E-04 0.170E-04 0.372E-04
   -.168E+00 0.187E+00 0.303E+02   0.130E+00 -.689E-01 -.632E+02   0.387E-01 -.117E+00 0.329E+02   0.379E-04 0.715E-04 -.511E-04
   -.215E+02 -.455E+02 0.327E+02   0.329E+02 0.718E+02 -.477E+02   -.114E+02 -.263E+02 0.150E+02   -.228E-03 -.351E-03 0.224E-03
   -.122E+00 0.165E+01 0.490E+02   -.384E+00 -.216E+01 -.814E+02   0.506E+00 0.517E+00 0.324E+02   -.205E-04 0.191E-04 0.400E-03
   0.287E-01 -.237E+01 0.225E+02   0.348E+00 0.346E+01 -.554E+02   -.376E+00 -.109E+01 0.330E+02   0.543E-04 0.500E-04 0.244E-03
   0.296E+02 0.664E+02 -.517E+02   -.415E+02 -.949E+02 0.662E+02   0.118E+02 0.286E+02 -.144E+02   -.267E-03 -.478E-03 -.816E-03
   0.152E-02 0.270E+00 0.301E+02   -.271E+00 -.552E+00 -.628E+02   0.270E+00 0.282E+00 0.328E+02   0.442E-05 0.448E-04 -.957E-04
   0.106E+03 0.452E+02 0.273E+01   -.104E+03 -.460E+02 -.275E+01   -.194E+01 0.818E+00 0.166E-01   0.771E-04 -.105E-04 -.271E-04
   0.114E+03 0.630E+02 0.134E+02   -.112E+03 -.622E+02 -.136E+02   -.273E+01 -.744E+00 0.244E+00   0.142E-04 0.158E-03 -.179E-03
   0.115E+03 0.342E+02 0.428E+02   -.113E+03 -.355E+02 -.412E+02   -.191E+01 0.133E+01 -.159E+01   0.926E-04 -.272E-04 0.285E-03
   -.106E+03 -.447E+02 -.314E+01   0.104E+03 0.455E+02 0.277E+01   0.189E+01 -.837E+00 0.372E+00   -.249E-04 0.462E-04 0.813E-04
   -.123E+03 -.583E+02 -.815E+01   0.120E+03 0.575E+02 0.919E+01   0.304E+01 0.733E+00 -.104E+01   0.191E-04 -.579E-04 -.206E-03
   -.107E+03 -.484E+02 0.111E+02   0.105E+03 0.491E+02 -.107E+02   0.200E+01 -.730E+00 -.446E+00   0.125E-03 -.735E-04 0.833E-05
   -.966E+02 0.703E+02 0.313E+01   0.963E+02 -.682E+02 -.315E+01   0.331E+00 -.211E+01 0.164E-01   0.727E-05 0.127E-03 -.191E-04
   -.100E+03 0.604E+02 0.533E+01   0.994E+02 -.584E+02 -.607E+01   0.100E+01 -.196E+01 0.740E+00   -.173E-03 -.903E-04 -.138E-03
   -.102E+03 0.710E+02 0.265E+02   0.102E+03 -.690E+02 -.256E+02   0.820E-02 -.201E+01 -.955E+00   -.670E-04 0.124E-03 0.335E-03
   0.931E+02 -.757E+02 -.325E+01   -.928E+02 0.736E+02 0.282E+01   -.259E+00 0.215E+01 0.422E+00   0.243E-04 0.380E-04 0.914E-04
   0.110E+03 -.478E+02 -.172E+02   -.108E+03 0.458E+02 0.173E+02   -.224E+01 0.206E+01 -.143E+00   -.169E-04 -.828E-05 -.152E-03
   0.929E+02 -.688E+02 0.116E+02   -.925E+02 0.667E+02 -.112E+02   -.350E+00 0.207E+01 -.420E+00   0.296E-04 0.224E-03 -.628E-05
   -.102E+02 -.118E+03 0.388E+01   0.863E+01 0.117E+03 -.389E+01   0.160E+01 0.132E+01 0.518E-02   -.539E-04 0.108E-04 -.159E-04
   0.204E+02 -.115E+03 -.189E+01   -.207E+02 0.113E+03 0.109E+01   0.323E+00 0.215E+01 0.800E+00   0.258E-03 -.164E-03 -.171E-03
   -.143E+02 -.123E+03 0.287E+02   0.124E+02 0.122E+03 -.279E+02   0.184E+01 0.119E+01 -.742E+00   -.949E-04 -.110E-03 0.315E-03
   0.107E+02 0.118E+03 -.679E+01   -.901E+01 -.116E+03 0.630E+01   -.167E+01 -.137E+01 0.482E+00   0.655E-04 0.561E-04 0.107E-03
   -.544E+02 0.105E+03 -.104E+02   0.535E+02 -.102E+03 0.109E+02   0.932E+00 -.260E+01 -.503E+00   -.696E-04 0.980E-06 -.101E-03
   0.117E+02 0.115E+03 0.120E+02   -.101E+02 -.114E+03 -.115E+02   -.160E+01 -.138E+01 -.488E+00   -.145E-03 -.225E-04 -.673E-05
   -.743E+01 0.332E+01 -.553E+02   0.754E+01 -.335E+01 0.550E+02   -.113E+00 0.226E-01 0.295E+00   0.513E-04 -.637E-04 0.558E-04
   0.130E+01 0.205E+02 -.463E+02   -.104E+01 -.205E+02 0.467E+02   -.258E+00 -.565E-03 -.405E+00   -.640E-04 -.188E-04 0.105E-03
   0.143E+00 0.341E+01 -.490E+02   -.938E-01 -.334E+01 0.492E+02   -.487E-01 -.705E-01 -.286E+00   0.425E-04 0.146E-04 -.327E-04
   0.110E+02 0.740E+01 0.443E+02   -.108E+02 -.716E+01 -.449E+02   -.142E+00 -.240E+00 0.590E+00   -.931E-04 0.932E-04 -.231E-04
   0.914E+01 -.139E+02 0.518E+02   -.942E+01 0.138E+02 -.511E+02   0.275E+00 0.721E-01 -.714E+00   -.409E-04 0.489E-05 0.187E-03
   0.108E+01 -.586E+00 0.547E+02   -.104E+01 0.563E+00 -.547E+02   -.453E-01 0.241E-01 0.245E-01   0.607E-05 -.125E-04 -.185E-03
   0.371E+01 -.109E+00 -.621E+02   -.362E+01 0.811E-01 0.618E+02   -.939E-01 0.281E-01 0.324E+00   0.398E-04 -.163E-04 -.435E-04
   0.695E+01 -.190E+02 -.558E+02   -.741E+01 0.188E+02 0.556E+02   0.466E+00 0.200E+00 0.254E+00   -.527E-04 -.362E-04 -.207E-03
   0.223E+01 0.423E+01 -.302E+02   -.212E+01 -.410E+01 0.313E+02   -.111E+00 -.132E+00 -.109E+01   0.319E-04 -.281E-04 0.235E-03
   -.611E+01 0.204E+01 0.438E+02   0.604E+01 -.204E+01 -.444E+02   0.666E-01 -.277E-02 0.564E+00   0.142E-04 0.563E-04 0.172E-03
   -.136E+02 -.827E+01 0.246E+02   0.134E+02 0.770E+01 -.258E+02   0.230E+00 0.568E+00 0.115E+01   -.130E-04 -.367E-04 -.366E-03
   0.328E+01 0.343E+01 0.734E+02   -.316E+01 -.336E+01 -.727E+02   -.123E+00 -.699E-01 -.684E+00   -.185E-04 -.346E-04 0.251E-03
   0.103E+02 0.411E+02 0.105E+01   -.113E+02 -.404E+02 -.948E+00   0.996E+00 -.742E+00 -.104E+00   0.474E-04 0.195E-03 -.177E-04
   0.698E+01 0.348E+02 0.669E+01   -.818E+01 -.344E+02 -.655E+01   0.120E+01 -.394E+00 -.139E+00   -.179E-04 -.869E-04 -.139E-03
   0.110E+02 0.425E+02 -.174E+01   -.121E+02 -.415E+02 0.223E+01   0.104E+01 -.967E+00 -.489E+00   -.552E-05 0.222E-03 0.219E-03
   -.835E+01 -.418E+02 0.183E+01   0.940E+01 0.409E+02 -.192E+01   -.105E+01 0.834E+00 0.818E-01   0.548E-04 -.326E-07 0.655E-04
   -.141E+02 -.323E+02 -.268E+01   0.159E+02 0.312E+02 0.263E+01   -.172E+01 0.106E+01 0.537E-01   -.103E-03 -.125E-04 -.435E-04
   -.861E+01 -.416E+02 0.345E+01   0.968E+01 0.409E+02 -.315E+01   -.107E+01 0.759E+00 -.300E+00   -.626E-05 0.278E-03 0.324E-04
   -.412E+02 -.131E+02 0.180E+01   0.411E+02 0.118E+02 -.170E+01   0.154E+00 0.130E+01 -.101E+00   -.431E-04 -.887E-05 -.264E-04
   -.436E+02 -.610E+01 0.615E+01   0.436E+02 0.519E+01 -.632E+01   -.452E-02 0.906E+00 0.173E+00   0.162E-03 0.103E-03 -.103E-03
   -.460E+02 -.177E+02 0.540E+00   0.454E+02 0.162E+02 0.108E+00   0.566E+00 0.149E+01 -.649E+00   -.184E-03 -.753E-04 0.178E-03
   0.426E+02 0.142E+02 0.393E+01   -.422E+02 -.130E+02 -.410E+01   -.348E+00 -.126E+01 0.173E+00   0.108E-03 0.566E-04 0.410E-04
   0.466E+02 0.699E+00 -.735E+01   -.466E+02 0.129E+01 0.711E+01   -.223E-02 -.199E+01 0.237E+00   -.149E-04 -.736E-04 -.508E-04
   0.402E+02 0.121E+02 0.304E+01   -.401E+02 -.108E+02 -.277E+01   -.126E+00 -.128E+01 -.278E+00   -.169E-03 -.974E-04 0.269E-04
   0.316E+02 -.284E+02 0.448E+00   -.305E+02 0.289E+02 -.350E+00   -.113E+01 -.506E+00 -.980E-01   0.115E-03 0.823E-05 -.950E-05
   0.248E+02 -.235E+02 -.575E+00   -.243E+02 0.242E+02 -.307E+00   -.495E+00 -.693E+00 0.882E+00   -.138E-03 0.156E-04 -.123E-03
   0.325E+02 -.276E+02 0.397E+01   -.314E+02 0.280E+02 -.336E+01   -.114E+01 -.396E+00 -.606E+00   0.117E-03 -.102E-03 0.202E-03
   -.309E+02 0.280E+02 0.952E-01   0.297E+02 -.286E+02 -.256E+00   0.123E+01 0.551E+00 0.160E+00   -.114E-04 0.759E-04 0.715E-04
   -.166E+02 0.179E+02 -.169E+02   0.163E+02 -.181E+02 0.151E+02   0.281E+00 0.213E+00 0.173E+01   0.536E-05 -.616E-04 -.180E-03
   -.305E+02 0.295E+02 0.320E+01   0.294E+02 -.301E+02 -.280E+01   0.115E+01 0.535E+00 -.398E+00   0.205E-03 -.886E-04 0.212E-04
   0.864E+00 0.112E+01 -.780E+02   -.954E+00 -.137E+01 0.858E+02   0.908E-01 0.243E+00 -.783E+01   0.376E-05 0.279E-05 -.199E-04
   -.126E+02 -.217E+02 -.338E+02   0.147E+02 0.268E+02 0.371E+02   -.213E+01 -.514E+01 -.336E+01   0.408E-05 0.160E-04 -.306E-04
   -.345E+00 -.387E+00 -.755E+02   0.397E+00 0.449E+00 0.834E+02   -.526E-01 -.611E-01 -.785E+01   0.626E-06 0.435E-05 -.408E-05
   -.295E-01 0.335E+00 -.749E+02   0.318E-01 -.363E+00 0.828E+02   -.157E-02 0.283E-01 -.786E+01   0.160E-05 0.413E-05 0.117E-04
   -.174E+01 -.667E+01 0.503E+02   0.190E+01 0.726E+01 -.568E+02   -.168E+00 -.590E+00 0.654E+01   -.122E-04 -.246E-04 0.432E-05
   -.826E+00 -.458E+00 -.712E+02   0.921E+00 0.541E+00 0.791E+02   -.947E-01 -.832E-01 -.787E+01   0.362E-06 0.265E-05 0.552E-04
   0.199E+02 0.417E+02 -.311E+02   -.226E+02 -.481E+02 0.344E+02   0.271E+01 0.632E+01 -.332E+01   -.200E-04 -.404E-04 0.778E-05
 -----------------------------------------------------------------------------------------------
   -.435E-01 -.134E+01 -.979E+02   0.817E-13 0.220E-12 -.142E-12   0.455E-01 0.134E+01 0.979E+02   0.344E-03 0.575E-03 0.983E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84683      0.68410      0.43361         0.000605      0.001084      0.000002
      2.71533      0.59529      7.40968        -0.000527     -0.000079      0.000028
      2.89145      0.69311     14.24794        -0.001017     -0.000527      0.000682
      1.87635      7.54648      6.39594         0.001392      0.000561      0.000103
      2.00071      7.58575     13.28796         0.000599     -0.000054     -0.000610
      1.86929      7.54990     20.22237        -0.000092      0.000497      0.000169
      7.55182      2.11026      0.43926         0.000731      0.000387      0.000250
      7.63254      2.08188      7.38790         0.002033     -0.000421      0.000840
      7.49164      2.10766     14.27107         0.000491     -0.001028      0.000904
     -2.65483      6.12186      6.36892         0.000069      0.000574     -0.000246
     -2.85559      6.22002     13.25872        -0.001999      0.000408     -0.000712
     -2.70295      6.13328     20.21475        -0.000187      0.000747     -0.000206
      3.94461      5.47450      0.44182         0.000327      0.001032      0.000113
      3.97631      5.54858      7.38068         0.000319     -0.002231     -0.000798
      3.95378      5.47853     14.28856        -0.000376      0.000533      0.000512
      0.82755      2.88236      6.41903         0.000791      0.001159      0.000402
      0.77724      2.41732     13.06501        -0.000397     -0.003740     -0.001951
      0.82469      2.83753     20.20011         0.000510      0.000097     -0.000123
      1.94301      7.59969      3.89694         0.000524      0.000975     -0.000025
      1.96239      7.54764     10.79439        -0.003554     -0.002592     -0.000419
      1.94765      7.58854     17.72410         0.000120      0.000721      0.000630
      2.90757      0.72645      2.93550         0.000589      0.000914      0.000158
      2.96217      0.74779      9.88871         0.000015     -0.000948     -0.000128
      2.87865      0.72724     16.75290         0.000170      0.000927      0.000992
     -2.73927      6.14676      3.87290         0.001610      0.000534     -0.000318
     -2.72603      6.12346     10.77529         0.001869     -0.001827     -0.000510
     -2.75028      6.13890     17.71224         0.000295     -0.000024      0.000220
      7.46796      2.15311      2.93945         0.000178      0.001159      0.000382
      7.37032      2.22489      9.86240         0.000152      0.000187      0.000106
      7.47437      2.18402     16.76833        -0.001611      0.000581      0.001143
      0.82874      2.76960      3.91303         0.000345      0.000125      0.000371
      0.86341      3.00948     10.65408         0.000187      0.001431     -0.001166
      0.82697      2.82987     17.69446         0.000088      0.000685      0.000193
      3.95593      5.38603      2.94273         0.000797      0.001101      0.000164
      3.94405      5.44988      9.88232        -0.000027      0.001285     -0.001298
      3.94180      5.31771     16.78375         0.000150     -0.000531      0.000623
     -0.83861      4.02243      1.68620         0.000228      0.000692      0.000013
     -0.89363      4.07921      8.60657         0.000268      0.001118      0.000542
     -0.81981      4.00084     15.45243        -0.000321     -0.001053      0.000472
      5.62389      4.26066      5.13364         0.000818      0.000711     -0.000617
      5.69079      4.17907     12.04459        -0.000571     -0.000232     -0.000229
      5.62587      4.24363     18.97271        -0.000483      0.000057      0.000170
      1.71115      5.52307      1.69421         0.000754      0.000650      0.000351
      1.72195      5.56361      8.60126        -0.000447      0.000300     -0.000724
      1.71248      5.55426     15.52449         0.000479      0.000640      0.000637
      3.06093      2.72687      5.15651         0.000387      0.001012     -0.000108
      3.06959      2.69632     11.99142        -0.000394     -0.000907     -0.000211
      3.06450      2.74597     18.94835         0.000912      0.000374     -0.000205
     -0.85564      6.99444      1.68306         0.000520      0.001393     -0.000131
     -0.84714      6.98579      8.63573         0.000593     -0.000237     -0.000641
     -0.87078      6.99473     15.52112        -0.001159      0.000663      0.000720
      5.65397      1.29136      5.15421         0.000961      0.000631      0.000720
      5.65532      1.25443     12.03574         0.000280     -0.000372     -0.000298
      5.63952      1.28186     18.95776        -0.000187      0.001248      0.000516
      5.03026      1.03378      1.64389         0.000757      0.001082      0.000097
      4.98611      1.04419      8.46489        -0.000509      0.000273     -0.000374
      5.03789      1.02953     15.50023         0.000143     -0.000296     -0.000771
     -0.24595      7.25426      5.10587         0.000718      0.000843      0.000511
     -0.16604      7.19369     12.07125        -0.001406      0.000152      0.002582
     -0.24627      7.24109     18.91408         0.000365      0.000549      0.000288
      6.15252      3.83606      1.63323         0.000389      0.000839     -0.000439
      6.12412      3.83920      8.44885         0.000410     -0.000905     -0.000459
      6.15445      3.86861     15.45320        -0.000313      0.000268     -0.001286
     -1.36333      4.41423      5.08969         0.000726      0.000479      0.000441
     -1.34868      4.52509     12.13913        -0.000430     -0.000907      0.002362
     -1.36839      4.43329     18.94361        -0.000175      0.000569      0.000826
      3.15332      3.40231      1.64217         0.000532      0.000864      0.000286
      3.16565      3.44886      8.54784        -0.000414     -0.000284      0.001252
      3.09662      3.39576     15.40656        -0.000888      0.000001     -0.000753
      1.62574      4.85467      5.10024         0.000246      0.000836     -0.000597
      1.60143      4.74673     12.29133        -0.000457     -0.001955      0.003096
      1.61509      4.86358     18.94667         0.000022      0.000131      0.000356
      4.77864      8.26942      1.91646         0.000679      0.000806      0.000678
      4.71787      8.19036      9.13627        -0.002147     -0.002326      0.002985
      4.76508      8.26530     15.86329        -0.000339      0.000117      0.001955
      4.78223      8.25922      5.36265         0.000849      0.000588     -0.000716
      0.05607      0.20021     11.81566        -0.002235     -0.003241     -0.004118
      4.77675      8.26517     19.16371         0.000075      0.000443      0.000111
      1.19439      2.06850      1.66343         0.000392      0.000747      0.000064
      1.18212      2.04134      8.56289        -0.000558     -0.000721      0.000153
      1.16779      2.01972     15.51298        -0.000603     -0.000285     -0.000333
      3.57784      6.19924      5.10126         0.000554      0.000586      0.000033
      3.55552      6.13092     12.12456        -0.000333     -0.000089     -0.000015
      3.57420      6.19114     18.96723        -0.000066      0.000398     -0.000001
      2.38707      8.27223      1.66410         0.000625      0.000735     -0.000020
      7.09337      0.02708      8.54398        -0.001183      0.000355      0.000959
      7.18645      0.00920     15.54681        -0.000056     -0.000479      0.000148
     -2.38480      8.26987      5.09165         0.000659      0.000686     -0.000067
     -2.18286      8.24422     12.05238        -0.002003     -0.000216      0.000231
     -2.37697      8.27080     18.96046         0.000175      0.000363      0.000172
      5.97076      6.19843      1.65818         0.000572      0.000805     -0.000063
     -3.43002      6.18025      8.51486         0.001942     -0.001553      0.000310
      5.94154      6.22518     15.53683        -0.000368      0.000334     -0.000011
      8.35854      2.05489      5.09795         0.000444      0.000493      0.000144
      7.98429      2.26106     12.05334         0.000147     -0.001218      0.000626
      8.35396      2.07176     18.96316         0.000249      0.000583      0.000154
      0.01745      5.51661      6.83731         0.000821     -0.000111     -0.000124
      0.00675      5.58004     13.86048        -0.000531     -0.000148      0.001206
      0.00407      5.52479     20.69567         0.000573      0.000827      0.000201
      4.75543      2.79603      6.78636        -0.000390      0.001324     -0.000003
      4.74082      2.73371     13.78422        -0.000752     -0.000278     -0.000387
      4.77187      2.75155     20.66594        -0.000046      0.000753      0.000150
      4.78250      2.75683      3.38217         0.000898      0.000713      0.000089
      4.75790      2.74601     10.25580        -0.000016     -0.000935      0.000338
      4.77515      2.78502     17.25559         0.000284      0.000043     -0.000256
     -0.00265      5.51952      3.37151         0.000111      0.001313     -0.000136
      0.05008      5.45136     10.31156        -0.000103      0.000533      0.001085
     -0.00349      5.49243     17.24654        -0.000278     -0.000024      0.000402
      3.67769      0.25218      1.67327         0.000624      0.000237     -0.000012
      3.65467      0.23677      8.59283         0.000094      0.000385      0.000014
      3.68182      0.25656     15.51804        -0.000409     -0.001843     -0.000609
      1.10928      8.03053      5.13255         0.000864      0.001228      0.000348
      1.17123      8.00124     12.04667        -0.000740     -0.001033      0.000403
      1.10613      8.02335     18.95746         0.000320     -0.001076      0.000443
      7.50390      3.05249      1.67350         0.000866      0.001227      0.000022
      7.48234      3.07813      8.56534        -0.000443     -0.001029      0.000609
      7.49111      3.06668     15.49894         0.000650      0.000314     -0.000260
     -2.70467      5.21166      5.10944         0.000484      0.000415     -0.000082
     -2.73614      5.25251     12.05459        -0.000469     -0.000780      0.000307
     -2.72048      5.21646     18.96426         0.001116      0.001421      0.000159
      3.15636      4.96438      1.67959        -0.000056      0.001139      0.000185
      3.16965      5.01218      8.59165         0.000985     -0.000650     -0.000329
      3.14028      4.95354     15.50922        -0.001396      0.000814     -0.000773
      1.61601      3.29259      5.14241         0.000540      0.000507     -0.000109
      1.60967      3.21560     11.99485         0.000074     -0.000860      0.000991
      1.61714      3.30043     18.95074        -0.001156      0.000991     -0.000006
      4.77100      8.22893      6.33992         0.000500      0.000417      0.001250
      0.39306      1.02727     12.30842        -0.001839     -0.003568     -0.005981
     -4.76849      8.27298     20.14249         0.000165      0.000261     -0.000423
      4.77899      8.26582      2.89475         0.000646      0.000750     -0.000087
      0.09369      0.31747     10.79941        -0.003768     -0.006734     -0.006421
     -4.77477      8.27616     16.84277        -0.000282      0.000044      0.001692
      4.36989      7.37146      9.56017        -0.002934     -0.007425     -0.006147
 -----------------------------------------------------------------------------------
    total drift:                                0.002288     -0.002458     -0.004453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70660818 eV

  energy  without entropy=     -941.70660818  energy(sigma->0) =     -941.70660818
 
 d Force = 0.1111090E-04[ 0.104E-04, 0.118E-04]  d Energy = 0.1126301E-04-0.152E-06
 d Force =-0.3641233E-02[-0.364E-02,-0.364E-02]  d Ewald  =-0.3641233E-02 0.267E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.57102     -4.52339     -0.33305
     -4.52338    -51.73686     -0.00201
     -0.33305     -0.00201    -49.84465
  FORCES: max atom, RMS     0.010076    0.002035
  FORCE total and by dimension    0.023472    0.007425
  Stress total and by dimension   86.956772   51.736864
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.266E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2429
 eigenvalue spectrum of G is  0.2429


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61460.58 KBytes
  max/ min on nodes  :       5760.94       4792.18

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    6.78: real time    6.81


----------------------------------------- Iteration   56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.1615741E-04  (-0.1987962E-03)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840836 magnetization 

 Broyden mixing:
  rms(total) = 0.92223E-03    rms(broyden)= 0.91669E-03
  rms(prec ) = 0.94012E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.41676176
  -Hartree energ DENC   =    -17320.09074910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94055126
  PAW double counting   =    101776.02637787  -101772.58643265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64801046
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70662436 eV

  energy without entropy =     -941.70662436  energy(sigma->0) =     -941.70662436


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) :-0.4552072E-05  (-0.5064231E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840751 magnetization 

 Broyden mixing:
  rms(total) = 0.43767E-03    rms(broyden)= 0.43613E-03
  rms(prec ) = 0.45652E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9623
  0.9623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.41676176
  -Hartree energ DENC   =    -17320.09297886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94072223
  PAW double counting   =    101776.14587451  -101772.70592129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64596423
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70662891 eV

  energy without entropy =     -941.70662891  energy(sigma->0) =     -941.70662891


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.46: real time    0.47
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.87: real time    0.88

 eigenvalue-minimisations  :  2501
 total energy-change (2. order) : 0.4150788E-06  (-0.1213994E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840835 magnetization 

 Broyden mixing:
  rms(total) = 0.27267E-03    rms(broyden)= 0.27249E-03
  rms(prec ) = 0.28518E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6662
  1.0343  2.2980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.41676176
  -Hartree energ DENC   =    -17320.09168307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94065210
  PAW double counting   =    101776.16333918  -101772.72343916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64713627
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70662850 eV

  energy without entropy =     -941.70662850  energy(sigma->0) =     -941.70662850


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.45: real time    0.45
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.82

 eigenvalue-minimisations  :  2473
 total energy-change (2. order) : 0.7772178E-07  (-0.9518534E-07)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8840835 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.41676176
  -Hartree energ DENC   =    -17320.09040251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94059988
  PAW double counting   =    101776.18580901  -101772.74602669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.64824682
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70662842 eV

  energy without entropy =     -941.70662842  energy(sigma->0) =     -941.70662842


--------------------------------------------------------------------------------------------------------




 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 -71.2516       2 -71.6427       3 -71.5764       4 -71.3786       5 -71.7987
       6 -71.2401       7 -71.2384       8 -71.6274       9 -71.6113      10 -71.4198
      11 -71.7441      12 -71.2557      13 -71.2530      14 -71.5272      15 -71.5866
      16 -71.3855      17 -72.0660      18 -71.2376      19 -71.3374      20 -71.8024
      21 -71.3046      22 -71.2384      23 -71.6532      24 -71.4470      25 -71.3539
      26 -71.7151      27 -71.3143      28 -71.2274      29 -71.7172      30 -71.4317
      31 -71.3386      32 -71.7407      33 -71.3159      34 -71.2410      35 -71.7368
      36 -71.4493      37 -71.4659      38 -71.8189      39 -71.7859      40 -71.6175
      41 -72.0358      42 -71.5164      43 -71.4722      44 -71.7558      45 -71.7445
      46 -71.6240      47 -71.9589      48 -71.5116      49 -71.4721      50 -71.8239
      51 -71.7731      52 -71.5919      53 -72.1156      54 -71.4991      55 -71.4476
      56 -71.8775      57 -71.7098      58 -71.5665      59 -72.1237      60 -71.4859
      61 -71.4413      62 -71.8343      63 -71.6995      64 -71.5647      65 -72.0409
      66 -71.4966      67 -71.4526      68 -71.7828      69 -71.7342      70 -71.5802
      71 -72.0350      72 -71.4909      73 -70.9222      74 -71.5019      75 -71.0871
      76 -71.0903      77 -73.3781      78 -70.9730      79 -44.3503      80 -44.9565
      81 -44.6970      82 -44.4530      83 -45.2530      84 -44.3781      85 -44.3184
      86 -44.7494      87 -44.5237      88 -44.4656      89 -44.9480      90 -44.3798
      91 -44.3206      92 -44.8365      93 -44.5361      94 -44.4537      95 -45.0719
      96 -44.3677      97 -44.8658      98 -44.8853      99 -44.6453     100 -44.7194
     101 -45.0339     102 -44.5651     103 -44.7148     104 -45.0828     105 -44.8135
     106 -44.6206     107 -45.0554     108 -44.7255     109 -86.2867     110 -86.6786
     111 -86.5525     112 -86.4022     113 -86.8784     114 -86.3188     115 -86.2807
     116 -86.6737     117 -86.5638     118 -86.4218     119 -86.8092     120 -86.3302
     121 -86.2896     122 -86.6446     123 -86.5615     124 -86.4199     125 -86.8909
     126 -86.3262     127 -35.8462     128 -36.7152     129 -35.6917     130 -35.6490
     131 -36.1719     132 -35.7121     133 -36.2078
 
 
 
 E-fermi :   2.3040     XC(G=0): -10.0014     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3666      2.00000
      2     -36.2164      2.00000
      3     -36.1937      2.00000
      4     -36.1677      2.00000
      5     -36.1492      2.00000
      6     -36.0874      2.00000
      7     -36.0687      2.00000
      8     -36.0199      2.00000
      9     -35.9746      2.00000
     10     -35.9602      2.00000
     11     -35.9224      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8438      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6845      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5045      2.00000
     26     -35.5020      2.00000
     27     -35.4923      2.00000
     28     -35.4727      2.00000
     29     -35.4460      2.00000
     30     -35.4428      2.00000
     31     -18.6260      2.00000
     32     -18.5445      2.00000
     33     -18.5301      2.00000
     34     -18.4086      2.00000
     35     -18.3714      2.00000
     36     -18.2971      2.00000
     37     -18.2750      2.00000
     38     -18.2338      2.00000
     39     -18.2332      2.00000
     40     -18.1510      2.00000
     41     -18.1327      2.00000
     42     -18.0891      2.00000
     43     -18.0760      2.00000
     44     -18.0668      2.00000
     45     -18.0108      2.00000
     46     -18.0045      2.00000
     47     -17.9806      2.00000
     48     -17.8989      2.00000
     49     -17.8956      2.00000
     50     -17.6690      2.00000
     51     -17.5595      2.00000
     52     -17.5157      2.00000
     53     -17.5021      2.00000
     54     -17.4731      2.00000
     55     -17.4295      2.00000
     56     -17.4099      2.00000
     57     -17.3949      2.00000
     58     -17.3590      2.00000
     59     -17.3413      2.00000
     60     -17.3192      2.00000
     61     -17.2981      2.00000
     62     -17.2953      2.00000
     63     -17.2824      2.00000
     64     -17.2641      2.00000
     65     -17.2434      2.00000
     66     -17.2369      2.00000
     67     -17.1967      2.00000
     68     -17.1814      2.00000
     69     -17.1740      2.00000
     70     -17.1640      2.00000
     71     -17.1572      2.00000
     72     -17.1508      2.00000
     73     -17.1418      2.00000
     74     -17.1340      2.00000
     75     -17.1194      2.00000
     76     -17.1043      2.00000
     77     -17.0875      2.00000
     78     -17.0803      2.00000
     79     -17.0617      2.00000
     80     -17.0568      2.00000
     81     -17.0520      2.00000
     82     -17.0290      2.00000
     83     -17.0128      2.00000
     84     -17.0108      2.00000
     85     -17.0073      2.00000
     86     -16.9885      2.00000
     87     -16.9802      2.00000
     88     -16.9779      2.00000
     89     -16.9655      2.00000
     90     -16.9634      2.00000
     91     -16.9561      2.00000
     92     -16.9458      2.00000
     93     -16.9409      2.00000
     94     -16.9300      2.00000
     95     -16.9127      2.00000
     96     -16.9030      2.00000
     97     -16.8854      2.00000
     98     -16.8782      2.00000
     99     -16.8716      2.00000
    100     -16.8590      2.00000
    101     -16.8462      2.00000
    102     -16.8427      2.00000
    103     -16.8315      2.00000
    104     -16.8279      2.00000
    105     -16.8184      2.00000
    106     -16.8109      2.00000
    107     -16.8025      2.00000
    108     -16.7890      2.00000
    109     -16.7811      2.00000
    110     -16.7580      2.00000
    111     -16.7492      2.00000
    112     -16.7389      2.00000
    113     -16.7177      2.00000
    114     -16.7156      2.00000
    115     -16.7136      2.00000
    116     -16.7080      2.00000
    117     -16.6937      2.00000
    118     -16.6914      2.00000
    119     -16.6744      2.00000
    120     -16.6616      2.00000
    121     -16.6469      2.00000
    122     -16.6335      2.00000
    123     -16.6134      2.00000
    124     -16.6080      2.00000
    125     -16.6021      2.00000
    126     -16.5896      2.00000
    127     -16.5797      2.00000
    128     -16.5762      2.00000
    129     -16.5560      2.00000
    130     -16.5541      2.00000
    131     -16.5404      2.00000
    132     -16.5026      2.00000
    133     -16.5005      2.00000
    134     -16.4689      2.00000
    135     -16.4312      2.00000
    136     -16.4308      2.00000
    137     -16.4131      2.00000
    138     -16.3660      2.00000
    139     -16.3570      2.00000
    140     -15.7472      2.00000
    141     -15.6786      2.00000
    142     -15.6669      2.00000
    143     -15.6335      2.00000
    144     -15.5579      2.00000
    145     -15.5016      2.00000
    146     -15.4707      2.00000
    147     -15.4630      2.00000
    148     -15.4407      2.00000
    149     -15.4349      2.00000
    150     -15.4152      2.00000
    151     -15.3840      2.00000
    152     -15.3510      2.00000
    153     -15.3488      2.00000
    154     -15.3462      2.00000
    155     -15.3345      2.00000
    156     -15.3276      2.00000
    157     -15.2937      2.00000
    158     -15.2749      2.00000
    159     -15.2675      2.00000
    160     -15.2385      2.00000
    161     -15.2076      2.00000
    162     -15.1938      2.00000
    163     -15.1909      2.00000
    164     -15.1862      2.00000
    165     -15.1832      2.00000
    166     -15.1622      2.00000
    167     -15.1458      2.00000
    168     -15.1342      2.00000
    169     -15.1280      2.00000
    170     -15.1187      2.00000
    171     -15.1029      2.00000
    172     -15.1000      2.00000
    173     -15.0787      2.00000
    174     -15.0705      2.00000
    175     -15.0701      2.00000
    176     -15.0229      2.00000
    177     -15.0074      2.00000
    178     -15.0053      2.00000
    179     -14.9870      2.00000
    180     -14.9771      2.00000
    181     -14.9726      2.00000
    182     -14.9434      2.00000
    183     -14.9387      2.00000
    184     -14.9331      2.00000
    185     -14.9292      2.00000
    186     -14.9037      2.00000
    187     -14.8796      2.00000
    188     -14.8726      2.00000
    189     -14.8416      2.00000
    190     -14.8391      2.00000
    191     -14.8372      2.00000
    192     -14.7765      2.00000
    193     -14.7721      2.00000
    194     -14.7563      2.00000
    195     -14.6570      2.00000
    196     -14.6421      2.00000
    197     -14.5367      2.00000
    198     -14.4703      2.00000
    199      -6.1761      2.00000
    200      -5.4850      2.00000
    201      -5.2166      2.00000
    202      -5.1760      2.00000
    203      -5.1600      2.00000
    204      -5.1035      2.00000
    205      -5.0184      2.00000
    206      -4.9994      2.00000
    207      -4.9582      2.00000
    208      -4.9091      2.00000
    209      -4.8968      2.00000
    210      -4.8268      2.00000
    211      -4.7781      2.00000
    212      -4.7629      2.00000
    213      -4.6776      2.00000
    214      -4.6710      2.00000
    215      -4.6572      2.00000
    216      -4.6037      2.00000
    217      -4.6026      2.00000
    218      -3.3563      2.00000
    219      -3.3206      2.00000
    220      -3.2783      2.00000
    221      -3.2425      2.00000
    222      -3.1509      2.00000
    223      -3.1007      2.00000
    224      -3.0840      2.00000
    225      -3.0522      2.00000
    226      -3.0511      2.00000
    227      -2.9812      2.00000
    228      -2.9662      2.00000
    229      -2.9555      2.00000
    230      -2.9279      2.00000
    231      -2.9175      2.00000
    232      -2.8970      2.00000
    233      -2.8761      2.00000
    234      -2.8580      2.00000
    235      -2.8525      2.00000
    236      -2.8350      2.00000
    237      -2.8108      2.00000
    238      -2.7972      2.00000
    239      -2.7836      2.00000
    240      -2.7754      2.00000
    241      -2.7658      2.00000
    242      -2.7523      2.00000
    243      -2.7281      2.00000
    244      -2.7116      2.00000
    245      -2.6757      2.00000
    246      -2.6601      2.00000
    247      -2.6444      2.00000
    248      -2.6383      2.00000
    249      -2.6269      2.00000
    250      -2.6179      2.00000
    251      -2.5992      2.00000
    252      -2.5938      2.00000
    253      -2.5507      2.00000
    254      -2.5265      2.00000
    255      -2.5150      2.00000
    256      -2.5128      2.00000
    257      -2.4940      2.00000
    258      -2.4741      2.00000
    259      -2.4626      2.00000
    260      -2.4534      2.00000
    261      -2.3991      2.00000
    262      -2.3839      2.00000
    263      -2.3700      2.00000
    264      -2.3585      2.00000
    265      -2.3523      2.00000
    266      -2.3210      2.00000
    267      -2.3066      2.00000
    268      -2.2939      2.00000
    269      -2.2872      2.00000
    270      -2.2091      2.00000
    271      -2.2040      2.00000
    272      -2.1986      2.00000
    273      -2.1783      2.00000
    274      -2.1747      2.00000
    275      -2.1727      2.00000
    276      -1.9459      2.00000
    277      -1.6394      2.00000
    278      -1.3343      2.00000
    279      -1.2531      2.00000
    280      -1.2388      2.00000
    281      -1.0779      2.00000
    282      -1.0618      2.00000
    283      -1.0092      2.00000
    284      -0.9555      2.00000
    285      -0.9202      2.00000
    286      -0.9150      2.00000
    287      -0.8841      2.00000
    288      -0.8654      2.00000
    289      -0.8505      2.00000
    290      -0.8259      2.00000
    291      -0.7614      2.00000
    292      -0.7504      2.00000
    293      -0.7174      2.00000
    294      -0.7126      2.00000
    295      -0.6753      2.00000
    296      -0.6497      2.00000
    297      -0.6423      2.00000
    298      -0.6263      2.00000
    299      -0.6085      2.00000
    300      -0.5884      2.00000
    301      -0.5740      2.00000
    302      -0.5649      2.00000
    303      -0.5540      2.00000
    304      -0.5364      2.00000
    305      -0.5185      2.00000
    306      -0.4937      2.00000
    307      -0.4551      2.00000
    308      -0.4368      2.00000
    309      -0.4127      2.00000
    310      -0.4055      2.00000
    311      -0.4012      2.00000
    312      -0.3896      2.00000
    313      -0.3857      2.00000
    314      -0.3757      2.00000
    315      -0.3703      2.00000
    316      -0.3494      2.00000
    317      -0.3213      2.00000
    318      -0.3101      2.00000
    319      -0.2946      2.00000
    320      -0.2833      2.00000
    321      -0.2688      2.00000
    322      -0.2592      2.00000
    323      -0.2307      2.00000
    324      -0.2264      2.00000
    325      -0.1933      2.00000
    326      -0.1847      2.00000
    327      -0.1362      2.00000
    328      -0.1306      2.00000
    329      -0.1201      2.00000
    330      -0.1132      2.00000
    331      -0.1023      2.00000
    332      -0.0961      2.00000
    333      -0.0754      2.00000
    334      -0.0622      2.00000
    335      -0.0351      2.00000
    336      -0.0068      2.00000
    337       0.0006      2.00000
    338       0.0224      2.00000
    339       0.0593      2.00000
    340       0.0708      2.00000
    341       0.0898      2.00000
    342       0.1460      2.00000
    343       0.1557      2.00000
    344       0.1634      2.00000
    345       0.1741      2.00000
    346       0.2079      2.00000
    347       0.2205      2.00000
    348       0.2279      2.00000
    349       0.2614      2.00000
    350       0.2653      2.00000
    351       0.2711      2.00000
    352       0.2734      2.00000
    353       0.2830      2.00000
    354       0.3084      2.00000
    355       0.3605      2.00000
    356       0.3665      2.00000
    357       0.3730      2.00000
    358       0.3902      2.00000
    359       0.3999      2.00000
    360       0.4310      2.00000
    361       0.4380      2.00000
    362       0.4448      2.00000
    363       0.5063      2.00000
    364       0.5099      2.00000
    365       0.5558      2.00000
    366       0.6333      2.00000
    367       0.6362      2.00000
    368       0.7336      2.00000
    369       0.7667      2.00000
    370       0.7879      2.00000
    371       0.8870      2.00000
    372       0.9092      2.00000
    373       0.9279      2.00000
    374       0.9799      2.00000
    375       0.9985      2.00000
    376       1.0069      2.00000
    377       1.0270      2.00000
    378       1.0336      2.00000
    379       1.0631      2.00000
    380       1.0642      2.00000
    381       1.0906      2.00000
    382       1.1106      2.00000
    383       1.1335      2.00000
    384       1.1546      2.00000
    385       1.1656      2.00000
    386       1.1724      2.00000
    387       1.1881      2.00000
    388       1.1978      2.00000
    389       1.2065      2.00000
    390       1.2289      2.00000
    391       1.2481      2.00000
    392       1.2782      2.00000
    393       1.2815      2.00000
    394       1.3013      2.00000
    395       1.3052      2.00000
    396       1.3086      2.00000
    397       1.3289      2.00000
    398       1.3599      2.00000
    399       1.3966      2.00000
    400       1.4104      2.00000
    401       1.4251      2.00000
    402       1.4373      2.00000
    403       1.4465      2.00000
    404       1.4672      2.00000
    405       1.4695      2.00000
    406       1.4758      2.00000
    407       1.4965      2.00000
    408       1.5106      2.00000
    409       1.5199      2.00000
    410       1.5572      2.00000
    411       1.5643      2.00000
    412       1.5742      2.00000
    413       1.6011      2.00000
    414       1.6104      2.00000
    415       1.6193      2.00000
    416       1.6377      2.00000
    417       1.6577      2.00000
    418       1.6861      2.00000
    419       1.7044      2.00000
    420       1.7221      2.00000
    421       1.7256      2.00000
    422       1.7557      2.00000
    423       1.7615      2.00000
    424       1.8233      2.00000
    425       1.8300      2.00000
    426       1.8428      2.00000
    427       1.8981      2.00000
    428       1.8991      2.00000
    429       1.9256      2.00000
    430       1.9745      2.00000
    431       1.9813      2.00000
    432       1.9945      2.00000
    433       7.0339      0.00000
    434       7.6772      0.00000
    435       7.7386      0.00000
    436       8.1234      0.00000
    437       8.1587      0.00000
    438       8.2551      0.00000
    439       8.3492      0.00000
    440       8.4142      0.00000
    441       8.4311      0.00000
    442       8.4866      0.00000
    443       8.5136      0.00000
    444       8.5563      0.00000
    445       8.5665      0.00000
    446       8.5933      0.00000
    447       8.6100      0.00000
    448       8.6445      0.00000
    449       8.7002      0.00000
    450       8.7089      0.00000
    451       8.7348      0.00000
    452       8.7510      0.00000
    453       8.7720      0.00000
    454       8.8057      0.00000
    455       8.8403      0.00000
    456       8.8563      0.00000
    457       8.8820      0.00000
    458       8.8912      0.00000
    459       8.9223      0.00000
    460       8.9289      0.00000
    461       8.9334      0.00000
    462       8.9394      0.00000
    463       8.9643      0.00000
    464       8.9696      0.00000
    465       8.9882      0.00000
    466       8.9967      0.00000
    467       9.0316      0.00000
    468       9.0477      0.00000
    469       9.0726      0.00000
    470       9.1035      0.00000
    471       9.1327      0.00000
    472       9.1764      0.00000
    473       9.1899      0.00000
    474       9.2111      0.00000
    475       9.2151      0.00000
    476       9.2273      0.00000
    477       9.2316      0.00000
    478       9.2598      0.00000
    479       9.2716      0.00000
    480       9.2908      0.00000
    481       9.2966      0.00000
    482       9.3043      0.00000
    483       9.3132      0.00000
    484       9.3275      0.00000
    485       9.3561      0.00000
    486       9.3800      0.00000
    487       9.3875      0.00000
    488       9.4195      0.00000
    489       9.4295      0.00000
    490       9.4420      0.00000
    491       9.4627      0.00000
    492       9.4665      0.00000
    493       9.4780      0.00000
    494       9.4810      0.00000
    495       9.5051      0.00000
    496       9.5161      0.00000
    497       9.5254      0.00000
    498       9.5532      0.00000
    499       9.5606      0.00000
    500       9.5826      0.00000
    501       9.6131      0.00000
    502       9.6155      0.00000
    503       9.6238      0.00000
    504       9.6369      0.00000
    505       9.6522      0.00000
    506       9.6601      0.00000
    507       9.6752      0.00000
    508       9.6780      0.00000
    509       9.6888      0.00000
    510       9.7168      0.00000
    511       9.7201      0.00000
    512       9.7313      0.00000
    513       9.7605      0.00000
    514       9.7626      0.00000
    515       9.7793      0.00000
    516       9.7961      0.00000
    517       9.8023      0.00000
    518       9.8060      0.00000
    519       9.8290      0.00000
    520       9.8439      0.00000
    521       9.8467      0.00000
    522       9.8655      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3666      2.00000
      2     -36.2164      2.00000
      3     -36.1937      2.00000
      4     -36.1677      2.00000
      5     -36.1492      2.00000
      6     -36.0874      2.00000
      7     -36.0687      2.00000
      8     -36.0199      2.00000
      9     -35.9745      2.00000
     10     -35.9602      2.00000
     11     -35.9224      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8438      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6845      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4923      2.00000
     28     -35.4727      2.00000
     29     -35.4461      2.00000
     30     -35.4428      2.00000
     31     -18.6548      2.00000
     32     -18.5632      2.00000
     33     -18.4944      2.00000
     34     -18.4372      2.00000
     35     -18.3568      2.00000
     36     -18.3232      2.00000
     37     -18.2701      2.00000
     38     -18.2410      2.00000
     39     -18.1999      2.00000
     40     -18.1626      2.00000
     41     -18.1047      2.00000
     42     -18.0818      2.00000
     43     -18.0611      2.00000
     44     -18.0481      2.00000
     45     -18.0291      2.00000
     46     -18.0067      2.00000
     47     -17.9751      2.00000
     48     -17.9195      2.00000
     49     -17.8668      2.00000
     50     -17.6230      2.00000
     51     -17.5944      2.00000
     52     -17.5035      2.00000
     53     -17.4833      2.00000
     54     -17.4646      2.00000
     55     -17.4478      2.00000
     56     -17.4276      2.00000
     57     -17.3850      2.00000
     58     -17.3621      2.00000
     59     -17.3303      2.00000
     60     -17.3195      2.00000
     61     -17.3117      2.00000
     62     -17.2788      2.00000
     63     -17.2707      2.00000
     64     -17.2556      2.00000
     65     -17.2367      2.00000
     66     -17.2260      2.00000
     67     -17.2128      2.00000
     68     -17.2054      2.00000
     69     -17.1792      2.00000
     70     -17.1641      2.00000
     71     -17.1592      2.00000
     72     -17.1524      2.00000
     73     -17.1437      2.00000
     74     -17.1346      2.00000
     75     -17.1210      2.00000
     76     -17.1168      2.00000
     77     -17.1078      2.00000
     78     -17.0800      2.00000
     79     -17.0677      2.00000
     80     -17.0600      2.00000
     81     -17.0548      2.00000
     82     -17.0339      2.00000
     83     -17.0302      2.00000
     84     -17.0162      2.00000
     85     -17.0040      2.00000
     86     -16.9903      2.00000
     87     -16.9841      2.00000
     88     -16.9804      2.00000
     89     -16.9716      2.00000
     90     -16.9628      2.00000
     91     -16.9522      2.00000
     92     -16.9431      2.00000
     93     -16.9371      2.00000
     94     -16.9294      2.00000
     95     -16.9198      2.00000
     96     -16.9023      2.00000
     97     -16.8908      2.00000
     98     -16.8820      2.00000
     99     -16.8601      2.00000
    100     -16.8479      2.00000
    101     -16.8442      2.00000
    102     -16.8393      2.00000
    103     -16.8378      2.00000
    104     -16.8248      2.00000
    105     -16.8212      2.00000
    106     -16.8107      2.00000
    107     -16.8016      2.00000
    108     -16.7752      2.00000
    109     -16.7696      2.00000
    110     -16.7663      2.00000
    111     -16.7517      2.00000
    112     -16.7423      2.00000
    113     -16.7341      2.00000
    114     -16.7259      2.00000
    115     -16.7187      2.00000
    116     -16.7152      2.00000
    117     -16.7059      2.00000
    118     -16.6834      2.00000
    119     -16.6667      2.00000
    120     -16.6564      2.00000
    121     -16.6318      2.00000
    122     -16.6289      2.00000
    123     -16.6110      2.00000
    124     -16.6068      2.00000
    125     -16.6019      2.00000
    126     -16.5883      2.00000
    127     -16.5854      2.00000
    128     -16.5738      2.00000
    129     -16.5599      2.00000
    130     -16.5512      2.00000
    131     -16.5389      2.00000
    132     -16.5151      2.00000
    133     -16.4876      2.00000
    134     -16.4750      2.00000
    135     -16.4450      2.00000
    136     -16.4163      2.00000
    137     -16.3975      2.00000
    138     -16.3786      2.00000
    139     -16.3606      2.00000
    140     -15.7453      2.00000
    141     -15.6855      2.00000
    142     -15.6695      2.00000
    143     -15.5970      2.00000
    144     -15.5516      2.00000
    145     -15.5132      2.00000
    146     -15.4952      2.00000
    147     -15.4747      2.00000
    148     -15.4338      2.00000
    149     -15.4174      2.00000
    150     -15.4102      2.00000
    151     -15.3926      2.00000
    152     -15.3789      2.00000
    153     -15.3564      2.00000
    154     -15.3386      2.00000
    155     -15.3253      2.00000
    156     -15.3133      2.00000
    157     -15.2871      2.00000
    158     -15.2754      2.00000
    159     -15.2606      2.00000
    160     -15.2376      2.00000
    161     -15.2211      2.00000
    162     -15.2169      2.00000
    163     -15.2011      2.00000
    164     -15.1890      2.00000
    165     -15.1800      2.00000
    166     -15.1569      2.00000
    167     -15.1522      2.00000
    168     -15.1451      2.00000
    169     -15.1288      2.00000
    170     -15.1210      2.00000
    171     -15.0979      2.00000
    172     -15.0817      2.00000
    173     -15.0712      2.00000
    174     -15.0646      2.00000
    175     -15.0604      2.00000
    176     -15.0521      2.00000
    177     -15.0268      2.00000
    178     -15.0138      2.00000
    179     -15.0076      2.00000
    180     -14.9807      2.00000
    181     -14.9659      2.00000
    182     -14.9570      2.00000
    183     -14.9410      2.00000
    184     -14.9279      2.00000
    185     -14.9008      2.00000
    186     -14.8983      2.00000
    187     -14.8773      2.00000
    188     -14.8657      2.00000
    189     -14.8428      2.00000
    190     -14.8384      2.00000
    191     -14.8049      2.00000
    192     -14.7855      2.00000
    193     -14.7691      2.00000
    194     -14.7477      2.00000
    195     -14.6423      2.00000
    196     -14.6321      2.00000
    197     -14.5257      2.00000
    198     -14.4746      2.00000
    199      -6.1869      2.00000
    200      -5.3750      2.00000
    201      -5.2753      2.00000
    202      -5.1887      2.00000
    203      -5.1272      2.00000
    204      -5.0484      2.00000
    205      -5.0302      2.00000
    206      -5.0002      2.00000
    207      -4.9516      2.00000
    208      -4.9144      2.00000
    209      -4.9078      2.00000
    210      -4.8257      2.00000
    211      -4.8028      2.00000
    212      -4.7804      2.00000
    213      -4.7152      2.00000
    214      -4.6849      2.00000
    215      -4.6668      2.00000
    216      -4.6150      2.00000
    217      -4.5472      2.00000
    218      -3.5721      2.00000
    219      -3.4397      2.00000
    220      -3.3319      2.00000
    221      -3.2471      2.00000
    222      -3.1625      2.00000
    223      -3.1509      2.00000
    224      -3.1212      2.00000
    225      -3.1034      2.00000
    226      -3.0724      2.00000
    227      -3.0295      2.00000
    228      -3.0015      2.00000
    229      -2.9777      2.00000
    230      -2.9758      2.00000
    231      -2.9495      2.00000
    232      -2.9210      2.00000
    233      -2.9071      2.00000
    234      -2.8717      2.00000
    235      -2.8451      2.00000
    236      -2.8245      2.00000
    237      -2.8147      2.00000
    238      -2.7997      2.00000
    239      -2.7667      2.00000
    240      -2.7606      2.00000
    241      -2.7522      2.00000
    242      -2.7407      2.00000
    243      -2.7166      2.00000
    244      -2.7045      2.00000
    245      -2.6834      2.00000
    246      -2.6691      2.00000
    247      -2.6471      2.00000
    248      -2.6221      2.00000
    249      -2.6104      2.00000
    250      -2.6028      2.00000
    251      -2.5860      2.00000
    252      -2.5590      2.00000
    253      -2.5437      2.00000
    254      -2.5315      2.00000
    255      -2.5205      2.00000
    256      -2.5159      2.00000
    257      -2.4951      2.00000
    258      -2.4496      2.00000
    259      -2.4289      2.00000
    260      -2.4022      2.00000
    261      -2.3881      2.00000
    262      -2.3835      2.00000
    263      -2.3671      2.00000
    264      -2.3310      2.00000
    265      -2.3057      2.00000
    266      -2.2865      2.00000
    267      -2.2634      2.00000
    268      -2.2429      2.00000
    269      -2.2283      2.00000
    270      -2.2214      2.00000
    271      -2.1799      2.00000
    272      -2.1464      2.00000
    273      -2.1257      2.00000
    274      -2.0993      2.00000
    275      -2.0666      2.00000
    276      -1.9459      2.00000
    277      -1.6333      2.00000
    278      -1.3062      2.00000
    279      -1.1949      2.00000
    280      -1.0788      2.00000
    281      -1.0652      2.00000
    282      -1.0152      2.00000
    283      -0.9711      2.00000
    284      -0.9435      2.00000
    285      -0.9162      2.00000
    286      -0.8670      2.00000
    287      -0.8255      2.00000
    288      -0.8102      2.00000
    289      -0.8077      2.00000
    290      -0.7740      2.00000
    291      -0.7683      2.00000
    292      -0.7422      2.00000
    293      -0.7169      2.00000
    294      -0.7110      2.00000
    295      -0.6759      2.00000
    296      -0.6632      2.00000
    297      -0.6576      2.00000
    298      -0.6307      2.00000
    299      -0.6149      2.00000
    300      -0.6029      2.00000
    301      -0.5887      2.00000
    302      -0.5743      2.00000
    303      -0.5541      2.00000
    304      -0.5279      2.00000
    305      -0.5119      2.00000
    306      -0.4886      2.00000
    307      -0.4834      2.00000
    308      -0.4541      2.00000
    309      -0.4458      2.00000
    310      -0.4228      2.00000
    311      -0.3959      2.00000
    312      -0.3949      2.00000
    313      -0.3689      2.00000
    314      -0.3660      2.00000
    315      -0.3549      2.00000
    316      -0.3294      2.00000
    317      -0.3211      2.00000
    318      -0.3149      2.00000
    319      -0.3054      2.00000
    320      -0.2954      2.00000
    321      -0.2625      2.00000
    322      -0.2443      2.00000
    323      -0.2365      2.00000
    324      -0.2271      2.00000
    325      -0.2177      2.00000
    326      -0.2050      2.00000
    327      -0.1791      2.00000
    328      -0.1588      2.00000
    329      -0.1512      2.00000
    330      -0.1332      2.00000
    331      -0.1268      2.00000
    332      -0.1060      2.00000
    333      -0.0748      2.00000
    334      -0.0606      2.00000
    335      -0.0516      2.00000
    336      -0.0173      2.00000
    337       0.0040      2.00000
    338       0.0124      2.00000
    339       0.0330      2.00000
    340       0.0424      2.00000
    341       0.0528      2.00000
    342       0.0801      2.00000
    343       0.0931      2.00000
    344       0.1121      2.00000
    345       0.1520      2.00000
    346       0.1562      2.00000
    347       0.1960      2.00000
    348       0.2049      2.00000
    349       0.2176      2.00000
    350       0.2306      2.00000
    351       0.2474      2.00000
    352       0.2762      2.00000
    353       0.2911      2.00000
    354       0.3219      2.00000
    355       0.3273      2.00000
    356       0.3699      2.00000
    357       0.4046      2.00000
    358       0.4138      2.00000
    359       0.4464      2.00000
    360       0.4604      2.00000
    361       0.4760      2.00000
    362       0.5138      2.00000
    363       0.5349      2.00000
    364       0.5716      2.00000
    365       0.6211      2.00000
    366       0.6716      2.00000
    367       0.6901      2.00000
    368       0.7059      2.00000
    369       0.7131      2.00000
    370       0.7397      2.00000
    371       0.8226      2.00000
    372       0.9007      2.00000
    373       0.9161      2.00000
    374       0.9528      2.00000
    375       0.9814      2.00000
    376       0.9848      2.00000
    377       1.0447      2.00000
    378       1.0639      2.00000
    379       1.0669      2.00000
    380       1.0880      2.00000
    381       1.1118      2.00000
    382       1.1210      2.00000
    383       1.1336      2.00000
    384       1.1689      2.00000
    385       1.1951      2.00000
    386       1.2118      2.00000
    387       1.2172      2.00000
    388       1.2354      2.00000
    389       1.2476      2.00000
    390       1.2626      2.00000
    391       1.2706      2.00000
    392       1.2817      2.00000
    393       1.2948      2.00000
    394       1.3163      2.00000
    395       1.3192      2.00000
    396       1.3266      2.00000
    397       1.3474      2.00000
    398       1.3679      2.00000
    399       1.3923      2.00000
    400       1.4020      2.00000
    401       1.4074      2.00000
    402       1.4226      2.00000
    403       1.4402      2.00000
    404       1.4513      2.00000
    405       1.4591      2.00000
    406       1.4596      2.00000
    407       1.4836      2.00000
    408       1.4986      2.00000
    409       1.5060      2.00000
    410       1.5151      2.00000
    411       1.5547      2.00000
    412       1.5593      2.00000
    413       1.5811      2.00000
    414       1.5843      2.00000
    415       1.5997      2.00000
    416       1.6141      2.00000
    417       1.6236      2.00000
    418       1.6437      2.00000
    419       1.6766      2.00000
    420       1.7063      2.00000
    421       1.7221      2.00000
    422       1.7414      2.00000
    423       1.7464      2.00000
    424       1.7593      2.00000
    425       1.7664      2.00000
    426       1.7978      2.00000
    427       1.8285      2.00000
    428       1.8819      2.00000
    429       1.9216      2.00000
    430       1.9321      2.00000
    431       1.9942      2.00000
    432       2.0284      2.00000
    433       7.6175      0.00000
    434       7.9590      0.00000
    435       8.0487      0.00000
    436       8.1099      0.00000
    437       8.1938      0.00000
    438       8.2194      0.00000
    439       8.2926      0.00000
    440       8.3902      0.00000
    441       8.4115      0.00000
    442       8.4527      0.00000
    443       8.4779      0.00000
    444       8.5161      0.00000
    445       8.5424      0.00000
    446       8.5968      0.00000
    447       8.6067      0.00000
    448       8.6465      0.00000
    449       8.6519      0.00000
    450       8.6722      0.00000
    451       8.7022      0.00000
    452       8.7521      0.00000
    453       8.7706      0.00000
    454       8.8007      0.00000
    455       8.8053      0.00000
    456       8.8219      0.00000
    457       8.8486      0.00000
    458       8.8639      0.00000
    459       8.8857      0.00000
    460       8.9171      0.00000
    461       8.9212      0.00000
    462       8.9682      0.00000
    463       8.9870      0.00000
    464       9.0013      0.00000
    465       9.0171      0.00000
    466       9.0538      0.00000
    467       9.0774      0.00000
    468       9.0876      0.00000
    469       9.1094      0.00000
    470       9.1215      0.00000
    471       9.1484      0.00000
    472       9.1523      0.00000
    473       9.1597      0.00000
    474       9.1712      0.00000
    475       9.2019      0.00000
    476       9.2121      0.00000
    477       9.2423      0.00000
    478       9.2525      0.00000
    479       9.2628      0.00000
    480       9.2781      0.00000
    481       9.2877      0.00000
    482       9.2905      0.00000
    483       9.3065      0.00000
    484       9.3272      0.00000
    485       9.3437      0.00000
    486       9.3587      0.00000
    487       9.3622      0.00000
    488       9.3806      0.00000
    489       9.3899      0.00000
    490       9.4077      0.00000
    491       9.4298      0.00000
    492       9.4373      0.00000
    493       9.4457      0.00000
    494       9.4644      0.00000
    495       9.4972      0.00000
    496       9.5018      0.00000
    497       9.5200      0.00000
    498       9.5375      0.00000
    499       9.5441      0.00000
    500       9.5667      0.00000
    501       9.5765      0.00000
    502       9.5842      0.00000
    503       9.5941      0.00000
    504       9.5972      0.00000
    505       9.6154      0.00000
    506       9.6313      0.00000
    507       9.6473      0.00000
    508       9.6595      0.00000
    509       9.6696      0.00000
    510       9.6768      0.00000
    511       9.6921      0.00000
    512       9.7028      0.00000
    513       9.7119      0.00000
    514       9.7377      0.00000
    515       9.7487      0.00000
    516       9.7604      0.00000
    517       9.7920      0.00000
    518       9.8099      0.00000
    519       9.8183      0.00000
    520       9.8321      0.00000
    521       9.8499      0.00000
    522       9.8668      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3666      2.00000
      2     -36.2164      2.00000
      3     -36.1937      2.00000
      4     -36.1677      2.00000
      5     -36.1492      2.00000
      6     -36.0875      2.00000
      7     -36.0687      2.00000
      8     -36.0199      2.00000
      9     -35.9746      2.00000
     10     -35.9602      2.00000
     11     -35.9224      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8438      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6845      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4923      2.00000
     28     -35.4727      2.00000
     29     -35.4461      2.00000
     30     -35.4428      2.00000
     31     -18.6511      2.00000
     32     -18.5346      2.00000
     33     -18.5269      2.00000
     34     -18.4260      2.00000
     35     -18.3800      2.00000
     36     -18.3193      2.00000
     37     -18.2581      2.00000
     38     -18.2507      2.00000
     39     -18.1976      2.00000
     40     -18.1688      2.00000
     41     -18.0951      2.00000
     42     -18.0836      2.00000
     43     -18.0587      2.00000
     44     -18.0558      2.00000
     45     -18.0291      2.00000
     46     -18.0029      2.00000
     47     -17.9761      2.00000
     48     -17.9277      2.00000
     49     -17.8651      2.00000
     50     -17.6039      2.00000
     51     -17.5732      2.00000
     52     -17.5170      2.00000
     53     -17.4973      2.00000
     54     -17.4436      2.00000
     55     -17.4230      2.00000
     56     -17.4135      2.00000
     57     -17.4069      2.00000
     58     -17.3624      2.00000
     59     -17.3561      2.00000
     60     -17.3276      2.00000
     61     -17.3178      2.00000
     62     -17.2951      2.00000
     63     -17.2649      2.00000
     64     -17.2542      2.00000
     65     -17.2379      2.00000
     66     -17.2221      2.00000
     67     -17.2151      2.00000
     68     -17.2068      2.00000
     69     -17.1988      2.00000
     70     -17.1642      2.00000
     71     -17.1535      2.00000
     72     -17.1432      2.00000
     73     -17.1353      2.00000
     74     -17.1228      2.00000
     75     -17.1204      2.00000
     76     -17.1110      2.00000
     77     -17.0961      2.00000
     78     -17.0910      2.00000
     79     -17.0769      2.00000
     80     -17.0673      2.00000
     81     -17.0451      2.00000
     82     -17.0390      2.00000
     83     -17.0315      2.00000
     84     -17.0195      2.00000
     85     -17.0055      2.00000
     86     -17.0002      2.00000
     87     -16.9921      2.00000
     88     -16.9804      2.00000
     89     -16.9681      2.00000
     90     -16.9640      2.00000
     91     -16.9483      2.00000
     92     -16.9463      2.00000
     93     -16.9339      2.00000
     94     -16.9254      2.00000
     95     -16.9141      2.00000
     96     -16.8956      2.00000
     97     -16.8914      2.00000
     98     -16.8854      2.00000
     99     -16.8732      2.00000
    100     -16.8536      2.00000
    101     -16.8453      2.00000
    102     -16.8420      2.00000
    103     -16.8369      2.00000
    104     -16.8275      2.00000
    105     -16.8170      2.00000
    106     -16.8110      2.00000
    107     -16.7970      2.00000
    108     -16.7732      2.00000
    109     -16.7669      2.00000
    110     -16.7536      2.00000
    111     -16.7487      2.00000
    112     -16.7431      2.00000
    113     -16.7330      2.00000
    114     -16.7213      2.00000
    115     -16.7153      2.00000
    116     -16.7100      2.00000
    117     -16.7041      2.00000
    118     -16.6945      2.00000
    119     -16.6769      2.00000
    120     -16.6529      2.00000
    121     -16.6398      2.00000
    122     -16.6279      2.00000
    123     -16.6159      2.00000
    124     -16.6055      2.00000
    125     -16.5960      2.00000
    126     -16.5919      2.00000
    127     -16.5852      2.00000
    128     -16.5680      2.00000
    129     -16.5556      2.00000
    130     -16.5531      2.00000
    131     -16.5367      2.00000
    132     -16.5141      2.00000
    133     -16.4935      2.00000
    134     -16.4709      2.00000
    135     -16.4433      2.00000
    136     -16.4104      2.00000
    137     -16.3997      2.00000
    138     -16.3850      2.00000
    139     -16.3555      2.00000
    140     -15.7265      2.00000
    141     -15.6771      2.00000
    142     -15.6629      2.00000
    143     -15.6078      2.00000
    144     -15.5534      2.00000
    145     -15.5071      2.00000
    146     -15.4919      2.00000
    147     -15.4864      2.00000
    148     -15.4501      2.00000
    149     -15.4335      2.00000
    150     -15.4253      2.00000
    151     -15.3867      2.00000
    152     -15.3640      2.00000
    153     -15.3581      2.00000
    154     -15.3443      2.00000
    155     -15.3355      2.00000
    156     -15.3149      2.00000
    157     -15.2840      2.00000
    158     -15.2774      2.00000
    159     -15.2624      2.00000
    160     -15.2296      2.00000
    161     -15.2156      2.00000
    162     -15.2127      2.00000
    163     -15.1938      2.00000
    164     -15.1879      2.00000
    165     -15.1841      2.00000
    166     -15.1616      2.00000
    167     -15.1537      2.00000
    168     -15.1441      2.00000
    169     -15.1233      2.00000
    170     -15.1167      2.00000
    171     -15.1076      2.00000
    172     -15.0852      2.00000
    173     -15.0673      2.00000
    174     -15.0633      2.00000
    175     -15.0576      2.00000
    176     -15.0561      2.00000
    177     -15.0166      2.00000
    178     -15.0154      2.00000
    179     -15.0074      2.00000
    180     -14.9773      2.00000
    181     -14.9672      2.00000
    182     -14.9544      2.00000
    183     -14.9440      2.00000
    184     -14.9221      2.00000
    185     -14.9036      2.00000
    186     -14.9024      2.00000
    187     -14.8798      2.00000
    188     -14.8611      2.00000
    189     -14.8474      2.00000
    190     -14.8403      2.00000
    191     -14.8030      2.00000
    192     -14.7819      2.00000
    193     -14.7730      2.00000
    194     -14.7455      2.00000
    195     -14.6427      2.00000
    196     -14.6326      2.00000
    197     -14.5259      2.00000
    198     -14.4746      2.00000
    199      -6.1843      2.00000
    200      -5.3643      2.00000
    201      -5.2756      2.00000
    202      -5.2079      2.00000
    203      -5.1317      2.00000
    204      -5.0459      2.00000
    205      -5.0201      2.00000
    206      -4.9991      2.00000
    207      -4.9458      2.00000
    208      -4.9202      2.00000
    209      -4.9106      2.00000
    210      -4.8186      2.00000
    211      -4.8028      2.00000
    212      -4.7809      2.00000
    213      -4.7090      2.00000
    214      -4.6876      2.00000
    215      -4.6688      2.00000
    216      -4.6178      2.00000
    217      -4.5488      2.00000
    218      -3.5571      2.00000
    219      -3.4048      2.00000
    220      -3.2927      2.00000
    221      -3.2531      2.00000
    222      -3.1918      2.00000
    223      -3.1511      2.00000
    224      -3.1330      2.00000
    225      -3.1093      2.00000
    226      -3.0713      2.00000
    227      -3.0373      2.00000
    228      -3.0100      2.00000
    229      -2.9780      2.00000
    230      -2.9686      2.00000
    231      -2.9658      2.00000
    232      -2.9539      2.00000
    233      -2.9167      2.00000
    234      -2.8852      2.00000
    235      -2.8778      2.00000
    236      -2.8329      2.00000
    237      -2.8080      2.00000
    238      -2.7945      2.00000
    239      -2.7687      2.00000
    240      -2.7579      2.00000
    241      -2.7404      2.00000
    242      -2.7225      2.00000
    243      -2.7150      2.00000
    244      -2.7058      2.00000
    245      -2.6885      2.00000
    246      -2.6825      2.00000
    247      -2.6610      2.00000
    248      -2.6400      2.00000
    249      -2.6292      2.00000
    250      -2.5991      2.00000
    251      -2.5833      2.00000
    252      -2.5515      2.00000
    253      -2.5383      2.00000
    254      -2.5307      2.00000
    255      -2.5076      2.00000
    256      -2.4968      2.00000
    257      -2.4859      2.00000
    258      -2.4523      2.00000
    259      -2.4199      2.00000
    260      -2.4028      2.00000
    261      -2.3882      2.00000
    262      -2.3697      2.00000
    263      -2.3628      2.00000
    264      -2.3332      2.00000
    265      -2.2950      2.00000
    266      -2.2828      2.00000
    267      -2.2735      2.00000
    268      -2.2358      2.00000
    269      -2.2260      2.00000
    270      -2.2165      2.00000
    271      -2.1741      2.00000
    272      -2.1463      2.00000
    273      -2.1233      2.00000
    274      -2.1016      2.00000
    275      -2.0667      2.00000
    276      -1.9463      2.00000
    277      -1.6332      2.00000
    278      -1.2349      2.00000
    279      -1.1879      2.00000
    280      -1.1067      2.00000
    281      -1.0815      2.00000
    282      -1.0212      2.00000
    283      -0.9639      2.00000
    284      -0.9453      2.00000
    285      -0.9228      2.00000
    286      -0.8654      2.00000
    287      -0.8474      2.00000
    288      -0.8165      2.00000
    289      -0.8093      2.00000
    290      -0.7871      2.00000
    291      -0.7663      2.00000
    292      -0.7354      2.00000
    293      -0.7210      2.00000
    294      -0.7086      2.00000
    295      -0.6932      2.00000
    296      -0.6815      2.00000
    297      -0.6436      2.00000
    298      -0.6199      2.00000
    299      -0.6184      2.00000
    300      -0.6042      2.00000
    301      -0.5766      2.00000
    302      -0.5647      2.00000
    303      -0.5553      2.00000
    304      -0.5287      2.00000
    305      -0.5249      2.00000
    306      -0.4884      2.00000
    307      -0.4692      2.00000
    308      -0.4652      2.00000
    309      -0.4574      2.00000
    310      -0.4308      2.00000
    311      -0.4113      2.00000
    312      -0.4026      2.00000
    313      -0.3673      2.00000
    314      -0.3631      2.00000
    315      -0.3508      2.00000
    316      -0.3332      2.00000
    317      -0.3231      2.00000
    318      -0.3150      2.00000
    319      -0.2975      2.00000
    320      -0.2785      2.00000
    321      -0.2751      2.00000
    322      -0.2443      2.00000
    323      -0.2417      2.00000
    324      -0.2384      2.00000
    325      -0.2170      2.00000
    326      -0.2057      2.00000
    327      -0.1729      2.00000
    328      -0.1551      2.00000
    329      -0.1376      2.00000
    330      -0.1366      2.00000
    331      -0.1314      2.00000
    332      -0.1151      2.00000
    333      -0.0722      2.00000
    334      -0.0591      2.00000
    335      -0.0352      2.00000
    336      -0.0210      2.00000
    337      -0.0041      2.00000
    338       0.0004      2.00000
    339       0.0270      2.00000
    340       0.0415      2.00000
    341       0.0627      2.00000
    342       0.0761      2.00000
    343       0.0888      2.00000
    344       0.1273      2.00000
    345       0.1580      2.00000
    346       0.1741      2.00000
    347       0.1779      2.00000
    348       0.2060      2.00000
    349       0.2235      2.00000
    350       0.2382      2.00000
    351       0.2544      2.00000
    352       0.2730      2.00000
    353       0.3017      2.00000
    354       0.3197      2.00000
    355       0.3305      2.00000
    356       0.3658      2.00000
    357       0.3917      2.00000
    358       0.4159      2.00000
    359       0.4391      2.00000
    360       0.4617      2.00000
    361       0.4830      2.00000
    362       0.5080      2.00000
    363       0.5321      2.00000
    364       0.5677      2.00000
    365       0.6233      2.00000
    366       0.6746      2.00000
    367       0.6852      2.00000
    368       0.7050      2.00000
    369       0.7087      2.00000
    370       0.7695      2.00000
    371       0.8241      2.00000
    372       0.8782      2.00000
    373       0.9256      2.00000
    374       0.9625      2.00000
    375       0.9927      2.00000
    376       1.0118      2.00000
    377       1.0446      2.00000
    378       1.0594      2.00000
    379       1.0798      2.00000
    380       1.0861      2.00000
    381       1.1163      2.00000
    382       1.1200      2.00000
    383       1.1369      2.00000
    384       1.1630      2.00000
    385       1.1870      2.00000
    386       1.1959      2.00000
    387       1.2153      2.00000
    388       1.2348      2.00000
    389       1.2570      2.00000
    390       1.2615      2.00000
    391       1.2735      2.00000
    392       1.2842      2.00000
    393       1.2910      2.00000
    394       1.3144      2.00000
    395       1.3270      2.00000
    396       1.3373      2.00000
    397       1.3572      2.00000
    398       1.3715      2.00000
    399       1.3968      2.00000
    400       1.3998      2.00000
    401       1.4079      2.00000
    402       1.4196      2.00000
    403       1.4320      2.00000
    404       1.4420      2.00000
    405       1.4622      2.00000
    406       1.4727      2.00000
    407       1.4769      2.00000
    408       1.4856      2.00000
    409       1.4952      2.00000
    410       1.5032      2.00000
    411       1.5435      2.00000
    412       1.5543      2.00000
    413       1.5720      2.00000
    414       1.5836      2.00000
    415       1.5985      2.00000
    416       1.6161      2.00000
    417       1.6271      2.00000
    418       1.6690      2.00000
    419       1.6773      2.00000
    420       1.7120      2.00000
    421       1.7279      2.00000
    422       1.7317      2.00000
    423       1.7434      2.00000
    424       1.7565      2.00000
    425       1.7723      2.00000
    426       1.7988      2.00000
    427       1.8283      2.00000
    428       1.8835      2.00000
    429       1.9163      2.00000
    430       1.9346      2.00000
    431       1.9964      2.00000
    432       2.0289      2.00000
    433       7.6417      0.00000
    434       7.9543      0.00000
    435       8.0707      0.00000
    436       8.1188      0.00000
    437       8.1638      0.00000
    438       8.1962      0.00000
    439       8.3056      0.00000
    440       8.3937      0.00000
    441       8.4004      0.00000
    442       8.4382      0.00000
    443       8.4686      0.00000
    444       8.4912      0.00000
    445       8.5247      0.00000
    446       8.5713      0.00000
    447       8.6097      0.00000
    448       8.6159      0.00000
    449       8.6474      0.00000
    450       8.7064      0.00000
    451       8.7372      0.00000
    452       8.7735      0.00000
    453       8.7863      0.00000
    454       8.8003      0.00000
    455       8.8142      0.00000
    456       8.8318      0.00000
    457       8.8551      0.00000
    458       8.9018      0.00000
    459       8.9147      0.00000
    460       8.9178      0.00000
    461       8.9471      0.00000
    462       8.9542      0.00000
    463       8.9778      0.00000
    464       8.9894      0.00000
    465       9.0286      0.00000
    466       9.0447      0.00000
    467       9.0700      0.00000
    468       9.0780      0.00000
    469       9.1029      0.00000
    470       9.1157      0.00000
    471       9.1247      0.00000
    472       9.1397      0.00000
    473       9.1600      0.00000
    474       9.1806      0.00000
    475       9.1940      0.00000
    476       9.2045      0.00000
    477       9.2388      0.00000
    478       9.2431      0.00000
    479       9.2550      0.00000
    480       9.2823      0.00000
    481       9.2861      0.00000
    482       9.2972      0.00000
    483       9.3152      0.00000
    484       9.3311      0.00000
    485       9.3390      0.00000
    486       9.3457      0.00000
    487       9.3596      0.00000
    488       9.3761      0.00000
    489       9.3837      0.00000
    490       9.4052      0.00000
    491       9.4271      0.00000
    492       9.4501      0.00000
    493       9.4591      0.00000
    494       9.4673      0.00000
    495       9.4832      0.00000
    496       9.5014      0.00000
    497       9.5150      0.00000
    498       9.5263      0.00000
    499       9.5431      0.00000
    500       9.5504      0.00000
    501       9.5713      0.00000
    502       9.5810      0.00000
    503       9.5865      0.00000
    504       9.5959      0.00000
    505       9.6131      0.00000
    506       9.6230      0.00000
    507       9.6415      0.00000
    508       9.6522      0.00000
    509       9.6533      0.00000
    510       9.6744      0.00000
    511       9.6841      0.00000
    512       9.6947      0.00000
    513       9.7138      0.00000
    514       9.7328      0.00000
    515       9.7563      0.00000
    516       9.7741      0.00000
    517       9.7899      0.00000
    518       9.7931      0.00000
    519       9.8018      0.00000
    520       9.8361      0.00000
    521       9.8523      0.00000
    522       9.8555      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3666      2.00000
      2     -36.2164      2.00000
      3     -36.1937      2.00000
      4     -36.1677      2.00000
      5     -36.1492      2.00000
      6     -36.0875      2.00000
      7     -36.0687      2.00000
      8     -36.0199      2.00000
      9     -35.9746      2.00000
     10     -35.9602      2.00000
     11     -35.9224      2.00000
     12     -35.8771      2.00000
     13     -35.8529      2.00000
     14     -35.8438      2.00000
     15     -35.8221      2.00000
     16     -35.8155      2.00000
     17     -35.7597      2.00000
     18     -35.7366      2.00000
     19     -35.6845      2.00000
     20     -35.6618      2.00000
     21     -35.6500      2.00000
     22     -35.5897      2.00000
     23     -35.5785      2.00000
     24     -35.5767      2.00000
     25     -35.5046      2.00000
     26     -35.5020      2.00000
     27     -35.4923      2.00000
     28     -35.4727      2.00000
     29     -35.4461      2.00000
     30     -35.4428      2.00000
     31     -18.6407      2.00000
     32     -18.5424      2.00000
     33     -18.5182      2.00000
     34     -18.4415      2.00000
     35     -18.3491      2.00000
     36     -18.3206      2.00000
     37     -18.2700      2.00000
     38     -18.2399      2.00000
     39     -18.2015      2.00000
     40     -18.1708      2.00000
     41     -18.1080      2.00000
     42     -18.0847      2.00000
     43     -18.0825      2.00000
     44     -18.0612      2.00000
     45     -18.0298      2.00000
     46     -18.0006      2.00000
     47     -17.9809      2.00000
     48     -17.9271      2.00000
     49     -17.8630      2.00000
     50     -17.6214      2.00000
     51     -17.5418      2.00000
     52     -17.5048      2.00000
     53     -17.4923      2.00000
     54     -17.4806      2.00000
     55     -17.4508      2.00000
     56     -17.3916      2.00000
     57     -17.3719      2.00000
     58     -17.3452      2.00000
     59     -17.3338      2.00000
     60     -17.3226      2.00000
     61     -17.3040      2.00000
     62     -17.2921      2.00000
     63     -17.2797      2.00000
     64     -17.2685      2.00000
     65     -17.2446      2.00000
     66     -17.2362      2.00000
     67     -17.2137      2.00000
     68     -17.2085      2.00000
     69     -17.1947      2.00000
     70     -17.1718      2.00000
     71     -17.1658      2.00000
     72     -17.1442      2.00000
     73     -17.1347      2.00000
     74     -17.1264      2.00000
     75     -17.1131      2.00000
     76     -17.1125      2.00000
     77     -17.0977      2.00000
     78     -17.0781      2.00000
     79     -17.0733      2.00000
     80     -17.0605      2.00000
     81     -17.0527      2.00000
     82     -17.0399      2.00000
     83     -17.0367      2.00000
     84     -17.0180      2.00000
     85     -17.0106      2.00000
     86     -16.9927      2.00000
     87     -16.9853      2.00000
     88     -16.9769      2.00000
     89     -16.9687      2.00000
     90     -16.9621      2.00000
     91     -16.9584      2.00000
     92     -16.9453      2.00000
     93     -16.9401      2.00000
     94     -16.9234      2.00000
     95     -16.9097      2.00000
     96     -16.9006      2.00000
     97     -16.8883      2.00000
     98     -16.8840      2.00000
     99     -16.8721      2.00000
    100     -16.8625      2.00000
    101     -16.8509      2.00000
    102     -16.8439      2.00000
    103     -16.8321      2.00000
    104     -16.8265      2.00000
    105     -16.8205      2.00000
    106     -16.8147      2.00000
    107     -16.7873      2.00000
    108     -16.7746      2.00000
    109     -16.7653      2.00000
    110     -16.7570      2.00000
    111     -16.7456      2.00000
    112     -16.7435      2.00000
    113     -16.7301      2.00000
    114     -16.7221      2.00000
    115     -16.7169      2.00000
    116     -16.7142      2.00000
    117     -16.7088      2.00000
    118     -16.6892      2.00000
    119     -16.6705      2.00000
    120     -16.6418      2.00000
    121     -16.6400      2.00000
    122     -16.6312      2.00000
    123     -16.6173      2.00000
    124     -16.6082      2.00000
    125     -16.5992      2.00000
    126     -16.5878      2.00000
    127     -16.5863      2.00000
    128     -16.5753      2.00000
    129     -16.5533      2.00000
    130     -16.5492      2.00000
    131     -16.5403      2.00000
    132     -16.5174      2.00000
    133     -16.4876      2.00000
    134     -16.4691      2.00000
    135     -16.4486      2.00000
    136     -16.4126      2.00000
    137     -16.3993      2.00000
    138     -16.3809      2.00000
    139     -16.3574      2.00000
    140     -15.7550      2.00000
    141     -15.6756      2.00000
    142     -15.6386      2.00000
    143     -15.5992      2.00000
    144     -15.5560      2.00000
    145     -15.5080      2.00000
    146     -15.4932      2.00000
    147     -15.4833      2.00000
    148     -15.4576      2.00000
    149     -15.4372      2.00000
    150     -15.4044      2.00000
    151     -15.3800      2.00000
    152     -15.3613      2.00000
    153     -15.3485      2.00000
    154     -15.3433      2.00000
    155     -15.3371      2.00000
    156     -15.3153      2.00000
    157     -15.2887      2.00000
    158     -15.2710      2.00000
    159     -15.2599      2.00000
    160     -15.2436      2.00000
    161     -15.2274      2.00000
    162     -15.2137      2.00000
    163     -15.1935      2.00000
    164     -15.1910      2.00000
    165     -15.1862      2.00000
    166     -15.1591      2.00000
    167     -15.1487      2.00000
    168     -15.1450      2.00000
    169     -15.1345      2.00000
    170     -15.1236      2.00000
    171     -15.0969      2.00000
    172     -15.0855      2.00000
    173     -15.0733      2.00000
    174     -15.0618      2.00000
    175     -15.0559      2.00000
    176     -15.0539      2.00000
    177     -15.0212      2.00000
    178     -15.0166      2.00000
    179     -15.0112      2.00000
    180     -14.9771      2.00000
    181     -14.9721      2.00000
    182     -14.9524      2.00000
    183     -14.9380      2.00000
    184     -14.9275      2.00000
    185     -14.9004      2.00000
    186     -14.8968      2.00000
    187     -14.8846      2.00000
    188     -14.8644      2.00000
    189     -14.8425      2.00000
    190     -14.8395      2.00000
    191     -14.8056      2.00000
    192     -14.7805      2.00000
    193     -14.7733      2.00000
    194     -14.7469      2.00000
    195     -14.6418      2.00000
    196     -14.6321      2.00000
    197     -14.5256      2.00000
    198     -14.4746      2.00000
    199      -6.1773      2.00000
    200      -5.3937      2.00000
    201      -5.2689      2.00000
    202      -5.1750      2.00000
    203      -5.1447      2.00000
    204      -5.0431      2.00000
    205      -5.0166      2.00000
    206      -5.0057      2.00000
    207      -4.9494      2.00000
    208      -4.9210      2.00000
    209      -4.9071      2.00000
    210      -4.8220      2.00000
    211      -4.7952      2.00000
    212      -4.7915      2.00000
    213      -4.7080      2.00000
    214      -4.6908      2.00000
    215      -4.6644      2.00000
    216      -4.6153      2.00000
    217      -4.5483      2.00000
    218      -3.5223      2.00000
    219      -3.3812      2.00000
    220      -3.3031      2.00000
    221      -3.2559      2.00000
    222      -3.1821      2.00000
    223      -3.1510      2.00000
    224      -3.1116      2.00000
    225      -3.0910      2.00000
    226      -3.0671      2.00000
    227      -3.0357      2.00000
    228      -3.0126      2.00000
    229      -2.9977      2.00000
    230      -2.9837      2.00000
    231      -2.9781      2.00000
    232      -2.9505      2.00000
    233      -2.9263      2.00000
    234      -2.8768      2.00000
    235      -2.8609      2.00000
    236      -2.8173      2.00000
    237      -2.8075      2.00000
    238      -2.7735      2.00000
    239      -2.7598      2.00000
    240      -2.7545      2.00000
    241      -2.7413      2.00000
    242      -2.7288      2.00000
    243      -2.7228      2.00000
    244      -2.6940      2.00000
    245      -2.6850      2.00000
    246      -2.6790      2.00000
    247      -2.6513      2.00000
    248      -2.6401      2.00000
    249      -2.6230      2.00000
    250      -2.5931      2.00000
    251      -2.5888      2.00000
    252      -2.5812      2.00000
    253      -2.5509      2.00000
    254      -2.5315      2.00000
    255      -2.5264      2.00000
    256      -2.5129      2.00000
    257      -2.4880      2.00000
    258      -2.4495      2.00000
    259      -2.4292      2.00000
    260      -2.4228      2.00000
    261      -2.4051      2.00000
    262      -2.3854      2.00000
    263      -2.3655      2.00000
    264      -2.3356      2.00000
    265      -2.3234      2.00000
    266      -2.2852      2.00000
    267      -2.2736      2.00000
    268      -2.2455      2.00000
    269      -2.2211      2.00000
    270      -2.2167      2.00000
    271      -2.1787      2.00000
    272      -2.1463      2.00000
    273      -2.1267      2.00000
    274      -2.0970      2.00000
    275      -2.0625      2.00000
    276      -1.9478      2.00000
    277      -1.6329      2.00000
    278      -1.3528      2.00000
    279      -1.2036      2.00000
    280      -1.0922      2.00000
    281      -1.0440      2.00000
    282      -1.0133      2.00000
    283      -0.9826      2.00000
    284      -0.9358      2.00000
    285      -0.9134      2.00000
    286      -0.8552      2.00000
    287      -0.8267      2.00000
    288      -0.8196      2.00000
    289      -0.7927      2.00000
    290      -0.7738      2.00000
    291      -0.7540      2.00000
    292      -0.7387      2.00000
    293      -0.7252      2.00000
    294      -0.7023      2.00000
    295      -0.6835      2.00000
    296      -0.6691      2.00000
    297      -0.6460      2.00000
    298      -0.6409      2.00000
    299      -0.6205      2.00000
    300      -0.6028      2.00000
    301      -0.5988      2.00000
    302      -0.5817      2.00000
    303      -0.5535      2.00000
    304      -0.5354      2.00000
    305      -0.5066      2.00000
    306      -0.4943      2.00000
    307      -0.4707      2.00000
    308      -0.4581      2.00000
    309      -0.4448      2.00000
    310      -0.4395      2.00000
    311      -0.4043      2.00000
    312      -0.3903      2.00000
    313      -0.3644      2.00000
    314      -0.3509      2.00000
    315      -0.3468      2.00000
    316      -0.3294      2.00000
    317      -0.3186      2.00000
    318      -0.3132      2.00000
    319      -0.2997      2.00000
    320      -0.2850      2.00000
    321      -0.2634      2.00000
    322      -0.2472      2.00000
    323      -0.2343      2.00000
    324      -0.2221      2.00000
    325      -0.2182      2.00000
    326      -0.1943      2.00000
    327      -0.1781      2.00000
    328      -0.1609      2.00000
    329      -0.1390      2.00000
    330      -0.1339      2.00000
    331      -0.1204      2.00000
    332      -0.1021      2.00000
    333      -0.0878      2.00000
    334      -0.0680      2.00000
    335      -0.0397      2.00000
    336      -0.0211      2.00000
    337      -0.0120      2.00000
    338       0.0027      2.00000
    339       0.0403      2.00000
    340       0.0527      2.00000
    341       0.0618      2.00000
    342       0.0917      2.00000
    343       0.0991      2.00000
    344       0.1228      2.00000
    345       0.1468      2.00000
    346       0.1811      2.00000
    347       0.1909      2.00000
    348       0.2009      2.00000
    349       0.2164      2.00000
    350       0.2384      2.00000
    351       0.2459      2.00000
    352       0.2742      2.00000
    353       0.2978      2.00000
    354       0.3240      2.00000
    355       0.3303      2.00000
    356       0.3708      2.00000
    357       0.3900      2.00000
    358       0.4185      2.00000
    359       0.4356      2.00000
    360       0.4652      2.00000
    361       0.4833      2.00000
    362       0.5102      2.00000
    363       0.5313      2.00000
    364       0.5654      2.00000
    365       0.6223      2.00000
    366       0.6698      2.00000
    367       0.6919      2.00000
    368       0.7038      2.00000
    369       0.7170      2.00000
    370       0.7932      2.00000
    371       0.8494      2.00000
    372       0.8879      2.00000
    373       0.9199      2.00000
    374       0.9354      2.00000
    375       0.9706      2.00000
    376       1.0029      2.00000
    377       1.0524      2.00000
    378       1.0739      2.00000
    379       1.0885      2.00000
    380       1.0952      2.00000
    381       1.0966      2.00000
    382       1.1132      2.00000
    383       1.1206      2.00000
    384       1.1459      2.00000
    385       1.1890      2.00000
    386       1.1942      2.00000
    387       1.2176      2.00000
    388       1.2285      2.00000
    389       1.2387      2.00000
    390       1.2676      2.00000
    391       1.2740      2.00000
    392       1.2872      2.00000
    393       1.3062      2.00000
    394       1.3223      2.00000
    395       1.3261      2.00000
    396       1.3285      2.00000
    397       1.3451      2.00000
    398       1.3614      2.00000
    399       1.3861      2.00000
    400       1.3961      2.00000
    401       1.4061      2.00000
    402       1.4098      2.00000
    403       1.4352      2.00000
    404       1.4422      2.00000
    405       1.4672      2.00000
    406       1.4742      2.00000
    407       1.4822      2.00000
    408       1.4856      2.00000
    409       1.5071      2.00000
    410       1.5149      2.00000
    411       1.5557      2.00000
    412       1.5639      2.00000
    413       1.5743      2.00000
    414       1.5856      2.00000
    415       1.5953      2.00000
    416       1.6182      2.00000
    417       1.6280      2.00000
    418       1.6458      2.00000
    419       1.6786      2.00000
    420       1.7073      2.00000
    421       1.7168      2.00000
    422       1.7300      2.00000
    423       1.7477      2.00000
    424       1.7622      2.00000
    425       1.7719      2.00000
    426       1.7973      2.00000
    427       1.8236      2.00000
    428       1.8882      2.00000
    429       1.9193      2.00000
    430       1.9348      2.00000
    431       1.9965      2.00000
    432       2.0257      2.00000
    433       7.5820      0.00000
    434       7.9549      0.00000
    435       8.0349      0.00000
    436       8.1152      0.00000
    437       8.1503      0.00000
    438       8.1750      0.00000
    439       8.3368      0.00000
    440       8.3603      0.00000
    441       8.4091      0.00000
    442       8.4265      0.00000
    443       8.4917      0.00000
    444       8.5116      0.00000
    445       8.5321      0.00000
    446       8.5780      0.00000
    447       8.6362      0.00000
    448       8.6473      0.00000
    449       8.6661      0.00000
    450       8.6709      0.00000
    451       8.7371      0.00000
    452       8.7513      0.00000
    453       8.7641      0.00000
    454       8.7999      0.00000
    455       8.8235      0.00000
    456       8.8276      0.00000
    457       8.8493      0.00000
    458       8.8726      0.00000
    459       8.9177      0.00000
    460       8.9257      0.00000
    461       8.9522      0.00000
    462       8.9757      0.00000
    463       8.9860      0.00000
    464       9.0048      0.00000
    465       9.0243      0.00000
    466       9.0449      0.00000
    467       9.0622      0.00000
    468       9.0944      0.00000
    469       9.0973      0.00000
    470       9.1226      0.00000
    471       9.1419      0.00000
    472       9.1610      0.00000
    473       9.1727      0.00000
    474       9.1865      0.00000
    475       9.1955      0.00000
    476       9.2182      0.00000
    477       9.2305      0.00000
    478       9.2435      0.00000
    479       9.2656      0.00000
    480       9.2801      0.00000
    481       9.2883      0.00000
    482       9.2963      0.00000
    483       9.3056      0.00000
    484       9.3196      0.00000
    485       9.3310      0.00000
    486       9.3555      0.00000
    487       9.3700      0.00000
    488       9.3763      0.00000
    489       9.4017      0.00000
    490       9.4241      0.00000
    491       9.4275      0.00000
    492       9.4337      0.00000
    493       9.4493      0.00000
    494       9.4666      0.00000
    495       9.4846      0.00000
    496       9.5012      0.00000
    497       9.5225      0.00000
    498       9.5348      0.00000
    499       9.5491      0.00000
    500       9.5633      0.00000
    501       9.5661      0.00000
    502       9.5728      0.00000
    503       9.5871      0.00000
    504       9.6098      0.00000
    505       9.6140      0.00000
    506       9.6340      0.00000
    507       9.6562      0.00000
    508       9.6643      0.00000
    509       9.6738      0.00000
    510       9.6813      0.00000
    511       9.7003      0.00000
    512       9.7194      0.00000
    513       9.7310      0.00000
    514       9.7427      0.00000
    515       9.7462      0.00000
    516       9.7640      0.00000
    517       9.7748      0.00000
    518       9.8030      0.00000
    519       9.8161      0.00000
    520       9.8361      0.00000
    521       9.8486      0.00000
    522       9.8511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.022  18.313  -0.029   0.084   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.234  -0.035  -0.026
 -0.066   0.084   0.026  -8.592  -0.053  -0.035  10.339   0.070
 -0.043   0.055   0.020  -0.053  -8.544  -0.026   0.070  10.275
 -0.029   0.037  10.234  -0.035  -0.026 -12.150   0.047   0.035
  0.083  -0.105  -0.035  10.339   0.070   0.047 -12.291  -0.095
  0.054  -0.069  -0.026   0.070  10.275   0.035  -0.095 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.082   0.233   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16965.09267-16736.27357-15833.51788    30.39235    25.43301     7.05385
  Hartree  5547.19312  5651.17131  6121.72692    10.91331    19.69131     6.89538
  E(xc)   -4053.92469 -4053.09926 -4048.89395     0.22350     0.14046     0.03562
  Local   -1858.92829 -2162.19804 -3502.65590   -30.04816   -47.20002   -14.67525
  n-local -2182.67573 -2181.12006 -2199.55586     1.05833     0.20814     0.30221
  augment  1164.26827  1162.41711  1166.42414    -0.90162     0.18812     0.02041
  Kinetic 15136.68583 15103.46235 15082.72492   -16.16229     1.53611     0.03420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.57068   -51.73668   -49.84412    -4.52459    -0.00287    -0.33358
  in kB     -47.49596   -50.59190   -48.74122    -4.42448    -0.00281    -0.32620
  external pressure =      -48.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.422E+01 0.101E+03   -.112E+03 0.524E+01 -.127E+03   0.175E+02 -.946E+01 0.268E+02   0.672E-04 0.105E-03 0.136E-05
   0.102E+03 0.284E+01 0.106E+03   -.122E+03 0.437E+01 -.133E+03   0.196E+02 -.720E+01 0.267E+02   -.103E-04 -.399E-05 0.304E-04
   0.105E+03 0.713E+01 0.900E+02   -.122E+03 0.253E+01 -.116E+03   0.170E+02 -.966E+01 0.264E+02   -.584E-04 -.962E-04 0.112E-03
   -.912E+02 0.145E+01 -.960E+02   0.107E+03 -.125E+02 0.123E+03   -.163E+02 0.110E+02 -.266E+02   0.210E-03 0.892E-04 0.684E-04
   -.109E+03 -.728E+01 -.111E+03   0.126E+03 -.131E+01 0.139E+03   -.177E+02 0.860E+01 -.281E+02   -.313E-04 -.810E-04 -.964E-04
   -.875E+02 -.142E+01 -.101E+03   0.104E+03 -.915E+01 0.128E+03   -.163E+02 0.106E+02 -.275E+02   -.198E-04 -.169E-04 0.230E-04
   -.510E+02 0.790E+02 0.101E+03   0.517E+02 -.989E+02 -.127E+03   -.691E+00 0.200E+02 0.267E+02   0.155E-03 0.842E-04 0.802E-04
   -.650E+02 0.862E+02 0.102E+03   0.684E+02 -.107E+03 -.129E+03   -.345E+01 0.210E+02 0.267E+02   0.217E-03 -.245E-04 0.150E-03
   -.674E+02 0.898E+02 0.816E+02   0.675E+02 -.111E+03 -.106E+03   -.665E-01 0.208E+02 0.248E+02   0.365E-04 -.637E-04 0.146E-03
   0.461E+02 -.773E+02 -.889E+02   -.446E+02 0.969E+02 0.115E+03   -.157E+01 -.196E+02 -.260E+02   -.852E-05 0.565E-04 0.842E-04
   0.710E+02 -.910E+02 -.110E+03   -.740E+02 0.112E+03 0.137E+03   0.304E+01 -.208E+02 -.272E+02   -.199E-03 -.521E-04 -.102E-03
   0.452E+02 -.762E+02 -.100E+03   -.444E+02 0.960E+02 0.127E+03   -.818E+00 -.198E+02 -.273E+02   0.442E-04 0.142E-03 -.509E-04
   -.424E+02 -.834E+02 0.100E+03   0.592E+02 0.939E+02 -.127E+03   -.169E+02 -.105E+02 0.268E+02   -.150E-04 0.197E-03 0.167E-04
   -.443E+02 -.902E+02 0.102E+03   0.618E+02 0.102E+03 -.129E+03   -.175E+02 -.116E+02 0.268E+02   0.618E-04 -.334E-03 -.438E-04
   -.508E+02 -.923E+02 0.972E+02   0.683E+02 0.103E+03 -.122E+03   -.175E+02 -.106E+02 0.251E+02   -.133E-03 0.226E-04 0.649E-04
   0.429E+02 0.754E+02 -.102E+03   -.602E+02 -.836E+02 0.129E+03   0.173E+02 0.824E+01 -.268E+02   0.135E-03 0.186E-03 0.462E-04
   0.568E+02 0.867E+02 -.118E+03   -.727E+02 -.998E+02 0.143E+03   0.159E+02 0.131E+02 -.248E+02   0.873E-04 -.151E-03 -.208E-03
   0.419E+02 0.774E+02 -.102E+03   -.592E+02 -.871E+02 0.129E+03   0.173E+02 0.964E+01 -.274E+02   0.185E-04 0.634E-04 -.295E-04
   -.926E+02 -.366E+01 0.101E+03   0.110E+03 -.567E+01 -.129E+03   -.176E+02 0.933E+01 0.273E+02   0.669E-04 0.142E-03 0.693E-04
   -.883E+02 0.653E+01 0.968E+02   0.106E+03 -.167E+02 -.125E+03   -.173E+02 0.101E+02 0.282E+02   -.426E-03 -.377E-03 -.140E-03
   -.917E+02 -.166E+01 0.101E+03   0.109E+03 -.794E+01 -.128E+03   -.175E+02 0.960E+01 0.263E+02   0.199E-04 0.286E-04 0.206E-04
   0.874E+02 -.120E+01 -.101E+03   -.104E+03 0.119E+02 0.128E+03   0.163E+02 -.107E+02 -.271E+02   0.630E-04 0.959E-04 0.102E-03
   0.853E+02 -.390E+01 -.929E+02   -.100E+03 0.154E+02 0.120E+03   0.150E+02 -.115E+02 -.273E+02   0.810E-04 -.974E-04 -.116E-03
   0.876E+02 0.255E+00 -.991E+02   -.105E+03 0.104E+02 0.127E+03   0.173E+02 -.106E+02 -.279E+02   0.926E-05 0.320E-04 0.965E-04
   0.524E+02 -.782E+02 0.102E+03   -.529E+02 0.982E+02 -.130E+03   0.492E+00 -.200E+02 0.273E+02   0.246E-03 0.893E-04 0.738E-05
   0.514E+02 -.730E+02 0.926E+02   -.512E+02 0.922E+02 -.121E+03   -.181E+00 -.192E+02 0.284E+02   0.174E-03 -.281E-03 -.169E-03
   0.470E+02 -.766E+02 0.105E+03   -.471E+02 0.961E+02 -.131E+03   0.157E+00 -.195E+02 0.267E+02   0.109E-03 0.210E-04 -.398E-04
   -.438E+02 0.749E+02 -.101E+03   0.425E+02 -.942E+02 0.128E+03   0.129E+01 0.193E+02 -.271E+02   0.523E-04 0.183E-03 0.780E-04
   -.507E+02 0.761E+02 -.843E+02   0.486E+02 -.950E+02 0.111E+03   0.213E+01 0.189E+02 -.262E+02   -.449E-04 -.290E-04 -.603E-04
   -.452E+02 0.699E+02 -.992E+02   0.444E+02 -.892E+02 0.128E+03   0.744E+00 0.193E+02 -.285E+02   -.159E-03 0.114E-03 0.138E-03
   0.399E+02 0.826E+02 0.103E+03   -.567E+02 -.936E+02 -.130E+03   0.168E+02 0.110E+02 0.273E+02   0.443E-04 0.335E-04 0.131E-03
   0.511E+02 0.569E+02 0.909E+02   -.684E+02 -.613E+02 -.120E+03   0.174E+02 0.439E+01 0.289E+02   0.113E-03 0.253E-03 -.141E-03
   0.426E+02 0.786E+02 0.106E+03   -.594E+02 -.882E+02 -.133E+03   0.168E+02 0.958E+01 0.267E+02   -.654E-04 0.152E-03 -.712E-05
   -.430E+02 -.753E+02 -.101E+03   0.605E+02 0.839E+02 0.128E+03   -.175E+02 -.862E+01 -.271E+02   0.920E-04 0.194E-03 0.894E-04
   -.468E+02 -.606E+02 -.107E+03   0.633E+02 0.681E+02 0.133E+03   -.166E+02 -.750E+01 -.263E+02   0.604E-04 0.325E-03 -.179E-03
   -.405E+02 -.730E+02 -.983E+02   0.581E+02 0.807E+02 0.127E+03   -.176E+02 -.773E+01 -.284E+02   -.637E-04 -.162E-04 -.411E-04
   -.655E+02 -.238E+02 0.751E+00   0.913E+02 0.429E+02 -.662E+00   -.258E+02 -.191E+02 -.892E-01   0.849E-04 0.118E-03 0.939E-05
   -.671E+02 -.232E+02 0.242E+01   0.927E+02 0.436E+02 -.198E+01   -.256E+02 -.203E+02 -.437E+00   -.469E-04 0.123E-03 0.531E-04
   -.743E+02 -.192E+02 0.984E+01   0.100E+03 0.374E+02 -.104E+02   -.262E+02 -.181E+02 0.522E+00   -.180E-04 -.593E-04 0.516E-04
   0.666E+02 0.234E+02 0.259E+01   -.926E+02 -.420E+02 -.267E+01   0.260E+02 0.187E+02 0.747E-01   0.129E-03 0.877E-04 0.316E-04
   0.783E+02 0.171E+02 -.266E+01   -.102E+03 -.384E+02 0.227E+01   0.240E+02 0.213E+02 0.382E+00   -.150E-03 -.367E-04 -.809E-04
   0.615E+02 0.239E+02 -.337E+00   -.872E+02 -.431E+02 0.712E+00   0.257E+02 0.192E+02 -.374E+00   0.239E-04 0.838E-04 -.260E-04
   0.521E+02 -.409E+02 -.117E+01   -.816E+02 0.536E+02 0.132E+01   0.295E+02 -.127E+02 -.148E+00   0.562E-04 0.104E-03 0.390E-04
   0.534E+02 -.387E+02 0.224E+01   -.833E+02 0.514E+02 -.252E+01   0.299E+02 -.126E+02 0.289E+00   0.528E-04 0.415E-04 -.115E-03
   0.515E+02 -.414E+02 -.161E+00   -.805E+02 0.551E+02 0.107E+01   0.290E+02 -.137E+02 -.906E+00   0.233E-04 0.104E-03 0.594E-04
   -.512E+02 0.450E+02 0.143E+01   0.804E+02 -.579E+02 -.197E+01   -.291E+02 0.129E+02 0.542E+00   0.515E-04 0.144E-03 0.100E-03
   -.558E+02 0.224E+02 -.809E+01   0.861E+02 -.340E+02 0.802E+01   -.303E+02 0.116E+02 0.645E-01   -.352E-04 -.412E-04 -.508E-04
   -.517E+02 0.437E+02 0.166E+01   0.812E+02 -.563E+02 -.157E+01   -.295E+02 0.126E+02 -.913E-01   0.256E-04 0.781E-04 -.581E-04
   0.108E+02 0.665E+02 0.234E+00   -.702E+01 -.984E+02 -.140E+00   -.378E+01 0.319E+02 -.940E-01   0.106E-03 0.165E-03 -.563E-06
   -.598E+01 0.659E+02 -.512E+01   0.114E+02 -.982E+02 0.605E+01   -.544E+01 0.323E+02 -.938E+00   0.603E-04 -.108E-04 -.930E-04
   0.178E+02 0.700E+02 -.431E+01   -.146E+02 -.102E+03 0.535E+01   -.316E+01 0.317E+02 -.104E+01   -.121E-03 -.273E-04 0.868E-04
   -.924E+01 -.682E+02 -.193E+01   0.560E+01 0.100E+03 0.204E+01   0.364E+01 -.319E+02 -.112E+00   0.159E-03 0.124E-03 0.181E-03
   0.125E+02 -.575E+02 -.324E+01   -.192E+02 0.889E+02 0.282E+01   0.674E+01 -.313E+02 0.424E+00   0.139E-04 -.948E-04 -.102E-03
   -.946E+01 -.669E+02 0.347E+01   0.559E+01 0.988E+02 -.350E+01   0.387E+01 -.319E+02 0.335E-01   0.116E-04 0.104E-03 0.238E-04
   -.858E+02 0.131E+02 0.223E+01   0.114E+03 0.175E+01 -.290E+01   -.285E+02 -.148E+02 0.671E+00   0.149E-03 0.114E-03 0.597E-04
   -.785E+02 0.673E+01 0.194E+02   0.106E+03 0.899E+01 -.227E+02   -.275E+02 -.157E+02 0.324E+01   -.422E-04 0.338E-04 -.159E-04
   -.874E+02 0.124E+02 -.357E+01   0.116E+03 0.237E+01 0.361E+01   -.289E+02 -.148E+02 -.427E-01   0.120E-05 -.140E-03 -.153E-03
   0.840E+02 -.137E+02 0.260E+01   -.112E+03 -.118E+01 -.330E+01   0.285E+02 0.149E+02 0.697E+00   0.138E-03 0.156E-03 0.102E-03
   0.703E+02 0.677E+01 -.476E+00   -.971E+02 -.233E+02 0.426E+00   0.268E+02 0.165E+02 0.525E-01   -.116E-03 -.383E-04 0.347E-03
   0.854E+02 -.127E+02 0.711E+01   -.114E+03 -.211E+01 -.793E+01   0.283E+02 0.149E+02 0.819E+00   0.578E-04 -.248E-04 0.984E-05
   0.321E+02 -.810E+02 0.461E+01   -.591E+02 0.982E+02 -.555E+01   0.270E+02 -.172E+02 0.943E+00   0.129E-03 0.935E-04 -.132E-07
   0.416E+02 -.734E+02 0.890E+01   -.693E+02 0.899E+02 -.114E+02   0.277E+02 -.165E+02 0.247E+01   0.400E-04 -.451E-04 -.731E-04
   0.324E+02 -.847E+02 0.565E+01   -.596E+02 0.103E+03 -.660E+01   0.273E+02 -.178E+02 0.947E+00   0.318E-04 0.671E-04 -.209E-03
   -.350E+02 0.834E+02 0.193E+01   0.622E+02 -.101E+03 -.242E+01   -.272E+02 0.176E+02 0.487E+00   0.108E-03 0.404E-04 0.116E-03
   -.568E+02 0.579E+02 -.199E+02   0.850E+02 -.718E+02 0.218E+02   -.282E+02 0.139E+02 -.196E+01   -.721E-04 -.303E-04 0.351E-03
   -.316E+02 0.807E+02 0.247E+01   0.586E+02 -.979E+02 -.257E+01   -.270E+02 0.173E+02 0.963E-01   0.524E-04 0.116E-03 0.438E-04
   0.557E+02 0.674E+02 0.239E+01   -.572E+02 -.995E+02 -.322E+01   0.142E+01 0.321E+02 0.822E+00   0.102E-06 0.171E-03 0.733E-04
   0.574E+02 0.685E+02 0.954E+01   -.594E+02 -.101E+03 -.107E+02   0.194E+01 0.320E+02 0.120E+01   -.129E-04 -.390E-04 0.122E-03
   0.628E+02 0.686E+02 0.102E+02   -.651E+02 -.101E+03 -.118E+02   0.223E+01 0.321E+02 0.158E+01   -.170E-03 0.126E-03 -.183E-03
   -.547E+02 -.672E+02 0.494E+01   0.561E+02 0.992E+02 -.615E+01   -.147E+01 -.320E+02 0.122E+01   0.153E-04 0.937E-04 0.592E-06
   -.450E+02 -.622E+02 -.323E+02   0.457E+02 0.937E+02 0.389E+02   -.760E+00 -.315E+02 -.659E+01   -.452E-04 -.386E-03 0.460E-03
   -.532E+02 -.672E+02 0.104E+01   0.546E+02 0.992E+02 -.910E+00   -.135E+01 -.320E+02 -.125E+00   -.891E-04 0.896E-04 0.516E-05
   -.167E+00 0.187E+00 0.303E+02   0.129E+00 -.689E-01 -.632E+02   0.386E-01 -.118E+00 0.329E+02   0.837E-04 0.124E-03 0.162E-03
   -.215E+02 -.455E+02 0.327E+02   0.329E+02 0.718E+02 -.477E+02   -.114E+02 -.263E+02 0.150E+02   -.502E-03 -.701E-03 0.721E-03
   -.123E+00 0.165E+01 0.490E+02   -.383E+00 -.216E+01 -.814E+02   0.506E+00 0.517E+00 0.324E+02   -.577E-04 -.705E-05 0.558E-03
   0.293E-01 -.237E+01 0.225E+02   0.348E+00 0.346E+01 -.554E+02   -.376E+00 -.109E+01 0.330E+02   0.105E-03 0.868E-04 -.593E-04
   0.296E+02 0.663E+02 -.517E+02   -.414E+02 -.949E+02 0.662E+02   0.118E+02 0.286E+02 -.144E+02   -.506E-03 -.877E-03 -.120E-02
   0.119E-02 0.269E+00 0.301E+02   -.271E+00 -.551E+00 -.628E+02   0.270E+00 0.282E+00 0.328E+02   0.404E-05 0.644E-04 -.941E-04
   0.106E+03 0.451E+02 0.273E+01   -.104E+03 -.460E+02 -.274E+01   -.194E+01 0.818E+00 0.166E-01   -.730E-05 0.162E-03 0.466E-04
   0.114E+03 0.630E+02 0.134E+02   -.112E+03 -.622E+02 -.136E+02   -.273E+01 -.745E+00 0.244E+00   0.389E-04 0.680E-04 0.163E-04
   0.115E+03 0.342E+02 0.428E+02   -.113E+03 -.355E+02 -.412E+02   -.191E+01 0.133E+01 -.159E+01   -.111E-03 0.764E-04 -.568E-05
   -.106E+03 -.447E+02 -.314E+01   0.104E+03 0.455E+02 0.277E+01   0.189E+01 -.837E+00 0.372E+00   0.639E-04 0.106E-03 0.117E-03
   -.123E+03 -.582E+02 -.815E+01   0.120E+03 0.575E+02 0.919E+01   0.304E+01 0.733E+00 -.104E+01   0.954E-05 -.262E-04 -.203E-03
   -.107E+03 -.483E+02 0.111E+02   0.105E+03 0.491E+02 -.107E+02   0.200E+01 -.730E+00 -.446E+00   -.823E-04 0.118E-03 -.449E-04
   -.966E+02 0.703E+02 0.313E+01   0.963E+02 -.682E+02 -.315E+01   0.331E+00 -.211E+01 0.164E-01   0.615E-04 0.807E-04 0.298E-04
   -.100E+03 0.604E+02 0.534E+01   0.994E+02 -.584E+02 -.608E+01   0.100E+01 -.196E+01 0.740E+00   -.264E-03 -.116E-05 0.205E-03
   -.102E+03 0.710E+02 0.265E+02   0.102E+03 -.690E+02 -.256E+02   0.817E-02 -.201E+01 -.955E+00   -.121E-03 -.164E-03 0.493E-04
   0.931E+02 -.757E+02 -.325E+01   -.928E+02 0.736E+02 0.283E+01   -.259E+00 0.215E+01 0.422E+00   0.937E-04 0.134E-03 0.103E-03
   0.110E+03 -.478E+02 -.172E+02   -.108E+03 0.458E+02 0.173E+02   -.224E+01 0.206E+01 -.143E+00   -.119E-03 -.151E-03 -.686E-04
   0.929E+02 -.688E+02 0.116E+02   -.925E+02 0.667E+02 -.112E+02   -.350E+00 0.207E+01 -.419E+00   -.181E-04 -.459E-04 -.719E-04
   -.102E+02 -.118E+03 0.388E+01   0.863E+01 0.117E+03 -.389E+01   0.160E+01 0.132E+01 0.524E-02   0.136E-03 0.185E-03 0.308E-04
   0.204E+02 -.115E+03 -.188E+01   -.207E+02 0.113E+03 0.108E+01   0.322E+00 0.215E+01 0.799E+00   0.278E-03 -.369E-03 0.907E-04
   -.143E+02 -.123E+03 0.286E+02   0.124E+02 0.122E+03 -.279E+02   0.184E+01 0.119E+01 -.742E+00   0.731E-04 -.469E-04 0.372E-04
   0.107E+02 0.118E+03 -.679E+01   -.901E+01 -.116E+03 0.631E+01   -.167E+01 -.137E+01 0.483E+00   0.549E-04 0.114E-03 0.147E-03
   -.544E+02 0.105E+03 -.104E+02   0.535E+02 -.102E+03 0.109E+02   0.932E+00 -.260E+01 -.503E+00   -.120E-03 -.125E-03 -.291E-04
   0.117E+02 0.115E+03 0.120E+02   -.101E+02 -.114E+03 -.115E+02   -.160E+01 -.138E+01 -.488E+00   0.993E-04 0.993E-04 -.967E-04
   -.743E+01 0.332E+01 -.553E+02   0.754E+01 -.334E+01 0.550E+02   -.113E+00 0.228E-01 0.295E+00   0.152E-03 -.579E-04 0.775E-04
   0.130E+01 0.205E+02 -.463E+02   -.104E+01 -.205E+02 0.467E+02   -.258E+00 -.365E-03 -.404E+00   -.126E-03 0.216E-04 0.266E-03
   0.144E+00 0.342E+01 -.490E+02   -.951E-01 -.334E+01 0.493E+02   -.488E-01 -.705E-01 -.286E+00   0.121E-03 0.101E-03 -.165E-04
   0.110E+02 0.741E+01 0.443E+02   -.108E+02 -.717E+01 -.449E+02   -.142E+00 -.240E+00 0.590E+00   -.113E-03 0.224E-03 0.138E-03
   0.914E+01 -.139E+02 0.518E+02   -.941E+01 0.138E+02 -.511E+02   0.275E+00 0.720E-01 -.714E+00   -.140E-03 0.480E-04 -.178E-03
   0.108E+01 -.588E+00 0.547E+02   -.104E+01 0.565E+00 -.547E+02   -.453E-01 0.242E-01 0.247E-01   0.191E-04 0.577E-04 0.415E-04
   0.371E+01 -.106E+00 -.621E+02   -.362E+01 0.783E-01 0.618E+02   -.940E-01 0.280E-01 0.324E+00   0.188E-03 0.449E-04 0.141E-03
   0.695E+01 -.190E+02 -.558E+02   -.741E+01 0.188E+02 0.556E+02   0.466E+00 0.200E+00 0.253E+00   -.254E-04 -.117E-03 -.862E-05
   0.224E+01 0.423E+01 -.302E+02   -.213E+01 -.410E+01 0.313E+02   -.111E+00 -.132E+00 -.109E+01   0.676E-04 0.184E-05 -.138E-03
   -.611E+01 0.204E+01 0.438E+02   0.604E+01 -.204E+01 -.444E+02   0.666E-01 -.289E-02 0.564E+00   0.175E-04 0.145E-03 0.323E-04
   -.136E+02 -.826E+01 0.246E+02   0.134E+02 0.769E+01 -.257E+02   0.230E+00 0.568E+00 0.115E+01   -.445E-04 0.142E-03 0.814E-04
   0.328E+01 0.343E+01 0.734E+02   -.316E+01 -.336E+01 -.727E+02   -.123E+00 -.698E-01 -.685E+00   -.132E-04 -.415E-05 -.723E-04
   0.103E+02 0.411E+02 0.105E+01   -.113E+02 -.404E+02 -.946E+00   0.996E+00 -.741E+00 -.104E+00   0.828E-04 0.410E-04 0.349E-04
   0.698E+01 0.348E+02 0.669E+01   -.818E+01 -.344E+02 -.655E+01   0.120E+01 -.395E+00 -.140E+00   0.209E-04 0.232E-04 -.369E-04
   0.110E+02 0.425E+02 -.174E+01   -.121E+02 -.415E+02 0.223E+01   0.104E+01 -.965E+00 -.487E+00   -.192E-04 -.184E-03 -.222E-04
   -.835E+01 -.418E+02 0.183E+01   0.940E+01 0.409E+02 -.191E+01   -.105E+01 0.834E+00 0.820E-01   0.120E-03 0.120E-03 0.927E-04
   -.141E+02 -.323E+02 -.268E+01   0.159E+02 0.312E+02 0.263E+01   -.172E+01 0.106E+01 0.535E-01   -.129E-03 -.136E-03 0.290E-04
   -.861E+01 -.416E+02 0.345E+01   0.968E+01 0.409E+02 -.315E+01   -.107E+01 0.761E+00 -.300E+00   0.279E-04 -.979E-04 0.192E-04
   -.412E+02 -.131E+02 0.180E+01   0.411E+02 0.118E+02 -.170E+01   0.153E+00 0.130E+01 -.101E+00   0.139E-03 0.138E-03 0.372E-04
   -.436E+02 -.610E+01 0.615E+01   0.436E+02 0.519E+01 -.632E+01   -.373E-02 0.907E+00 0.173E+00   -.170E-04 -.410E-04 0.311E-04
   -.460E+02 -.177E+02 0.539E+00   0.454E+02 0.162E+02 0.109E+00   0.565E+00 0.149E+01 -.648E+00   0.504E-04 0.732E-04 -.141E-04
   0.426E+02 0.142E+02 0.392E+01   -.422E+02 -.130E+02 -.410E+01   -.348E+00 -.126E+01 0.173E+00   0.106E-03 0.670E-04 0.537E-04
   0.466E+02 0.703E+00 -.735E+01   -.466E+02 0.129E+01 0.711E+01   -.231E-02 -.199E+01 0.237E+00   -.657E-04 -.111E-03 0.241E-04
   0.402E+02 0.121E+02 0.304E+01   -.401E+02 -.108E+02 -.277E+01   -.128E+00 -.128E+01 -.278E+00   0.142E-03 0.150E-03 -.185E-04
   0.316E+02 -.284E+02 0.446E+00   -.305E+02 0.289E+02 -.348E+00   -.113E+01 -.506E+00 -.978E-01   -.197E-04 0.161E-03 0.438E-04
   0.248E+02 -.235E+02 -.578E+00   -.244E+02 0.242E+02 -.305E+00   -.496E+00 -.693E+00 0.882E+00   0.870E-04 -.202E-04 -.268E-04
   0.325E+02 -.276E+02 0.396E+01   -.314E+02 0.280E+02 -.336E+01   -.114E+01 -.397E+00 -.605E+00   -.175E-03 0.962E-04 -.643E-04
   -.309E+02 0.280E+02 0.956E-01   0.297E+02 -.286E+02 -.256E+00   0.123E+01 0.551E+00 0.160E+00   0.457E-04 0.869E-04 0.619E-04
   -.166E+02 0.179E+02 -.169E+02   0.163E+02 -.181E+02 0.151E+02   0.280E+00 0.213E+00 0.173E+01   0.995E-04 -.198E-04 -.321E-04
   -.305E+02 0.295E+02 0.320E+01   0.294E+02 -.301E+02 -.280E+01   0.115E+01 0.534E+00 -.398E+00   -.121E-03 0.125E-03 -.207E-04
   0.864E+00 0.112E+01 -.780E+02   -.955E+00 -.137E+01 0.858E+02   0.908E-01 0.243E+00 -.783E+01   0.167E-05 -.309E-05 0.163E-04
   -.126E+02 -.217E+02 -.338E+02   0.147E+02 0.268E+02 0.371E+02   -.213E+01 -.514E+01 -.336E+01   -.120E-05 0.912E-05 -.325E-04
   -.345E+00 -.387E+00 -.755E+02   0.398E+00 0.448E+00 0.834E+02   -.526E-01 -.611E-01 -.785E+01   0.117E-06 0.287E-05 -.166E-04
   -.294E-01 0.335E+00 -.749E+02   0.316E-01 -.363E+00 0.828E+02   -.156E-02 0.283E-01 -.786E+01   0.285E-05 0.541E-05 0.165E-04
   -.174E+01 -.667E+01 0.503E+02   0.190E+01 0.725E+01 -.568E+02   -.167E+00 -.589E+00 0.654E+01   -.334E-04 -.626E-04 0.502E-04
   -.827E+00 -.458E+00 -.712E+02   0.921E+00 0.541E+00 0.791E+02   -.947E-01 -.832E-01 -.787E+01   -.274E-05 -.734E-06 0.477E-04
   0.199E+02 0.417E+02 -.310E+02   -.226E+02 -.481E+02 0.343E+02   0.271E+01 0.632E+01 -.332E+01   -.368E-04 -.695E-04 0.581E-04
 -----------------------------------------------------------------------------------------------
   -.392E-01 -.134E+01 -.979E+02   -.320E-13 0.206E-12 0.213E-12   0.399E-01 0.134E+01 0.979E+02   0.113E-02 0.226E-02 0.244E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84686      0.68414      0.43361         0.000669      0.001018      0.000065
      2.71532      0.59528      7.40969        -0.000549     -0.000055      0.000037
      2.89141      0.69309     14.24796        -0.001084     -0.000562      0.000521
      1.87640      7.54650      6.39594         0.001298      0.000586      0.000030
      2.00073      7.58574     13.28793         0.000727     -0.000082     -0.000201
      1.86929      7.54991     20.22239         0.000074      0.000335      0.000424
      7.55184      2.11027      0.43927         0.000761      0.000473      0.000327
      7.63262      2.08186      7.38793         0.002038     -0.000513      0.000785
      7.49166      2.10762     14.27110         0.000561     -0.001054      0.000751
     -2.65483      6.12189      6.36891         0.000107      0.000576     -0.000226
     -2.85566      6.22003     13.25869        -0.001950      0.000444     -0.000622
     -2.70296      6.13331     20.21475        -0.000147      0.000988      0.000088
      3.94462      5.47454      0.44182         0.000296      0.001024      0.000111
      3.97633      5.54849      7.38064         0.000357     -0.002193     -0.000872
      3.95377      5.47855     14.28858        -0.000325      0.000685      0.000310
      0.82758      2.88241      6.41904         0.000724      0.001143      0.000490
      0.77722      2.41717     13.06494        -0.000456     -0.003776     -0.001818
      0.82471      2.83754     20.20011         0.000336      0.000061      0.000057
      1.94303      7.59972      3.89694         0.000508      0.000987      0.000064
      1.96226      7.54754     10.79438        -0.003510     -0.002586     -0.000580
      1.94766      7.58857     17.72412         0.000276      0.000572      0.000404
      2.90759      0.72649      2.93551         0.000683      0.000808      0.000020
      2.96217      0.74776      9.88871        -0.000159     -0.000783      0.000058
      2.87866      0.72727     16.75292         0.000581      0.000625      0.000294
     -2.73921      6.14678      3.87289         0.001551      0.000570     -0.000345
     -2.72596      6.12339     10.77527         0.001800     -0.001896     -0.000298
     -2.75027      6.13890     17.71224         0.000328      0.000215     -0.000080
      7.46797      2.15315      2.93946         0.000202      0.001205      0.000278
      7.37033      2.22490      9.86242         0.000116      0.000022      0.000390
      7.47431      2.18405     16.76837        -0.001521      0.000858      0.000579
      0.82876      2.76961      3.91305         0.000299      0.000088      0.000300
      0.86342      3.00954     10.65405         0.000301      0.001432     -0.000915
      0.82697      2.82990     17.69446        -0.000065      0.000637      0.000003
      3.95596      5.38608      2.94274         0.000687      0.001077      0.000070
      3.94405      5.44994      9.88228         0.000084      0.001331     -0.001074
      3.94180      5.31769     16.78376        -0.000150     -0.000635      0.000160
     -0.83860      4.02247      1.68620         0.000578      0.000975      0.000032
     -0.89363      4.07924      8.60659        -0.000227      0.000686      0.000549
     -0.81981      4.00081     15.45245         0.000352     -0.000497      0.000406
      5.62392      4.26068      5.13362         0.000770      0.000671     -0.000612
      5.69077      4.17906     12.04458        -0.000581     -0.000222     -0.000221
      5.62587      4.24365     18.97272         0.000225      0.000639      0.000168
      1.71117      5.52310      1.69422         0.000240      0.000866      0.000372
      1.72195      5.56361      8.60124        -0.000006      0.000110     -0.000722
      1.71249      5.55429     15.52452        -0.000507      0.001034      0.000611
      3.06095      2.72690      5.15651         0.000386      0.000977     -0.000098
      3.06958      2.69629     11.99142        -0.000172     -0.000950     -0.000239
      3.06452      2.74599     18.94834         0.000020      0.000709     -0.000191
     -0.85562      6.99449      1.68306         0.000618      0.000822     -0.000114
     -0.84712      6.98579      8.63571         0.000551      0.000040     -0.000624
     -0.87082      6.99473     15.52115        -0.000942     -0.000560      0.000663
      5.65401      1.29139      5.15424         0.000962      0.000680      0.000696
      5.65534      1.25441     12.03573         0.000282     -0.000451     -0.000263
      5.63952      1.28188     18.95778        -0.000011      0.000184      0.000508
      5.03028      1.03382      1.64389         0.000624      0.000938      0.000090
      4.98610      1.04421      8.46487        -0.000345      0.000409     -0.000378
      5.03789      1.02951     15.50020        -0.000225     -0.000559     -0.000778
     -0.24592      7.25430      5.10589         0.000805      0.000876      0.000542
     -0.16609      7.19370     12.07135        -0.001546      0.000063      0.002590
     -0.24627      7.24111     18.91409         0.000115      0.000335      0.000273
      6.15254      3.83609      1.63321         0.000488      0.000805     -0.000429
      6.12413      3.83917      8.44883         0.000283     -0.000865     -0.000440
      6.15444      3.86862     15.45315        -0.000051      0.000160     -0.001268
     -1.36330      4.41425      5.08971         0.000781      0.000447      0.000438
     -1.34870      4.52505     12.13922        -0.000499     -0.000847      0.002321
     -1.36839      4.43331     18.94364         0.000165      0.000433      0.000794
      3.15334      3.40235      1.64219         0.000498      0.000958      0.000273
      3.16564      3.44884      8.54789        -0.000342     -0.000320      0.001184
      3.09659      3.39577     15.40653        -0.000912      0.000279     -0.000752
      1.62575      4.85470      5.10022         0.000238      0.000842     -0.000571
      1.60141      4.74666     12.29145        -0.000416     -0.001661      0.003046
      1.61509      4.86359     18.94668        -0.000013      0.000503      0.000346
      4.77867      8.26945      1.91648         0.000608      0.000762      0.000211
      4.71778      8.19027      9.13639        -0.002266     -0.002776      0.002938
      4.76507      8.26530     15.86336        -0.000325      0.000103      0.001793
      4.78227      8.25924      5.36264         0.000792      0.000542      0.000587
      0.05598      0.20008     11.81549        -0.002314     -0.003321     -0.004114
      4.77676      8.26519     19.16371         0.000076      0.000423     -0.000242
      1.19441      2.06853      1.66343         0.000483      0.000665      0.000105
      1.18209      2.04131      8.56290        -0.000534     -0.000496      0.000130
      1.16777      2.01971     15.51297        -0.000419     -0.000397     -0.000213
      3.57786      6.19926      5.10126         0.000513      0.000564     -0.000027
      3.55551      6.13091     12.12456        -0.000269     -0.000037     -0.000001
      3.57420      6.19115     18.96723         0.000137      0.000221     -0.000031
      2.38709      8.27226      1.66410         0.000609      0.000808      0.000045
      7.09332      0.02709      8.54401        -0.001168      0.000205      0.000858
      7.18645      0.00919     15.54681        -0.000036     -0.000249      0.000233
     -2.38478      8.26989      5.09165         0.000622      0.000628     -0.000025
     -2.18294      8.24422     12.05239        -0.001958     -0.000218      0.000203
     -2.37697      8.27082     18.96046         0.000214      0.000589      0.000132
      5.97078      6.19846      1.65818         0.000436      0.000733     -0.000015
     -3.42994      6.18019      8.51487         0.001997     -0.001482      0.000248
      5.94152      6.22519     15.53683        -0.000539      0.000226      0.000101
      8.35856      2.05491      5.09796         0.000438      0.000471      0.000106
      7.98430      2.26101     12.05336         0.000185     -0.001204      0.000638
      8.35397      2.07178     18.96316         0.000018      0.000475      0.000140
      0.01748      5.51661      6.83730         0.000799     -0.000128     -0.000015
      0.00673      5.58004     13.86052        -0.000497     -0.000169      0.000975
      0.00409      5.52482     20.69568         0.000561      0.000790      0.000232
      4.75541      2.79608      6.78636        -0.000409      0.001307     -0.000080
      4.74079      2.73370     13.78421        -0.000714     -0.000294     -0.000219
      4.77187      2.75158     20.66595        -0.000033      0.000727     -0.000042
      4.78253      2.75685      3.38217         0.000875      0.000699     -0.000023
      4.75790      2.74597     10.25581        -0.000032     -0.000934      0.000350
      4.77516      2.78502     17.25559         0.000250      0.000038     -0.000085
     -0.00265      5.51957      3.37151         0.000120      0.001251      0.000033
      0.05007      5.45138     10.31159        -0.000089      0.000460      0.000874
     -0.00350      5.49243     17.24656        -0.000271     -0.000049      0.000528
      3.67771      0.25221      1.67327         0.000528      0.001245      0.000026
      3.65467      0.23678      8.59283        -0.000008     -0.000258     -0.000227
      3.68181      0.25653     15.51804        -0.000642      0.000388      0.000501
      1.10931      8.03057      5.13256         0.000868      0.001072      0.000349
      1.17119      8.00121     12.04669        -0.000987     -0.000664      0.000106
      1.10614      8.02335     18.95747         0.000049      0.000861      0.000435
      7.50392      3.05253      1.67350         0.000237      0.000727      0.000002
      7.48235      3.07811      8.56536         0.000450     -0.000196      0.000391
      7.49112      3.06668     15.49894        -0.000574     -0.000589      0.000571
     -2.70464      5.21168      5.10944         0.000552      0.000447     -0.000076
     -2.73615      5.25249     12.05460        -0.000366     -0.000785     -0.000071
     -2.72046      5.21649     18.96426        -0.000298      0.000281      0.000232
      3.15637      4.96442      1.67959         0.000727      0.000791      0.000244
      3.16965      5.01217      8.59164         0.000184     -0.000485     -0.000564
      3.14025      4.95356     15.50921         0.000136      0.000011      0.000073
      1.61603      3.29262      5.14241         0.000629      0.000611     -0.000124
      1.60966      3.21555     11.99487        -0.000243     -0.001074      0.000394
      1.61713      3.30046     18.95074         0.000424      0.000235      0.000010
      4.77102      8.22895      6.33994         0.000519      0.000451     -0.000154
      0.39299      1.02713     12.30819        -0.001826     -0.003621     -0.006003
     -4.76849      8.27299     20.14248         0.000170      0.000270     -0.000071
      4.77901      8.26585      2.89476         0.000645      0.000742      0.000387
      0.09355      0.31721     10.79917        -0.003722     -0.006685     -0.006328
     -4.77478      8.27617     16.84283        -0.000268      0.000055      0.001896
      4.36978      7.37117      9.55994        -0.002676     -0.006898     -0.006116
 -----------------------------------------------------------------------------------
    total drift:                                0.001873     -0.002870     -0.004738


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70662842 eV

  energy  without entropy=     -941.70662842  energy(sigma->0) =     -941.70662842
 
 d Force = 0.2002617E-04[ 0.196E-04, 0.204E-04]  d Energy = 0.2024500E-04-0.219E-06
 d Force = 0.5634493E-02[ 0.564E-02, 0.563E-02]  d Ewald  = 0.5634494E-02-0.118E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.57068     -4.52459     -0.33358
     -4.52459    -51.73668     -0.00287
     -0.33358     -0.00287    -49.84412
  FORCES: max atom, RMS     0.009929    0.001961
  FORCE total and by dimension    0.022610    0.006898
  Stress total and by dimension   86.956302   51.736680
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.247E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3448
 eigenvalue spectrum of G is  0.3448


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    6.56: real time    6.60
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    75901. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24939. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        186. kBytes
   wavefun   :       9654. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      558.823
                            User time (sec):      550.466
                          System time (sec):        8.357
                         Elapsed time (sec):      562.276
  
                   Maximum memory used (kb):      117624.
                   Average memory used (kb):           0.
  
                          Minor page faults:        62688
                          Major page faults:            1
                 Voluntary context switches:         9317
