 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.31  04:42:10
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     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=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
 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
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    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   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  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 N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    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   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  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 Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     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 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  5       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  6       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Fe  H  C  N Cl  O                       
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Fe  H  C  N Cl  O                       
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.218  0.218  0.435-  55 1.65  41 2.05  31 2.06  47 2.18  49 2.55  53 2.55
   2  0.792  0.792  0.584-  48 2.03  32 2.13  42 2.13  54 2.38  50 2.38
   3  0.505  0.209  0.290-  43 2.02  33 2.09  39 2.11  49 2.33  51 2.40
   4  0.501  0.793  0.710-  44 2.02  34 2.11  40 2.12  52 2.39  50 2.41
   5  0.784  0.080  0.289-  45 2.02  37 2.10  35 2.12  53 2.33  51 2.39
   6  0.209  0.917  0.710-  46 2.02  38 2.10  36 2.11  52 2.40  54 2.41
   7  0.267  0.081  0.579-  25 1.09
   8  0.725  0.922  0.420-  26 1.09
   9  0.312  0.497  0.579-  27 1.09
  10  0.694  0.498  0.420-  28 1.09
  11  0.312  0.080  0.003-  29 1.09
  12  0.693  0.923  0.003-  30 1.09
  13  0.428  0.069  0.474-  31 1.38  25 1.40  19 1.44
  14  0.561  0.932  0.525-  32 1.38  26 1.39  20 1.44
  15  0.136  0.592  0.569-  34 1.38  27 1.40  24 1.44
  16  0.871  0.405  0.429-  33 1.38  28 1.40  23 1.44
  17  0.963  0.027  0.097-  35 1.38  30 1.40  21 1.44
  18  0.042  0.978  0.910-  36 1.38  29 1.40  22 1.44
  19  0.558  0.024  0.429-  37 1.38  26 1.40  13 1.44
  20  0.432  0.977  0.569-  38 1.38  25 1.40  14 1.44
  21  0.136  0.071  0.097-  39 1.38  29 1.40  17 1.44
  22  0.869  0.933  0.910-  40 1.38  30 1.40  18 1.44
  23  0.044  0.405  0.473-  41 1.38  27 1.40  16 1.44
  24  0.963  0.592  0.524-  42 1.38  28 1.40  15 1.44
  25  0.363  0.047  0.546-   7 1.09  13 1.40  20 1.40
  26  0.627  0.954  0.453-   8 1.09  14 1.39  19 1.40
  27  0.181  0.498  0.545-   9 1.09  23 1.40  15 1.40
  28  0.826  0.498  0.452-  10 1.09  24 1.40  16 1.40
  29  0.181  0.048  0.003-  11 1.09  18 1.40  21 1.40
  30  0.825  0.956  0.003-  12 1.09  22 1.40  17 1.40
  31  0.391  0.131  0.431-  43 1.33  13 1.38   1 2.06
  32  0.599  0.869  0.566-  44 1.33  14 1.38   2 2.13
  33  0.770  0.300  0.364-  45 1.33  16 1.38   3 2.09
  34  0.236  0.697  0.634-  46 1.34  15 1.38   4 2.11
  35  0.968  0.068  0.203-  47 1.33  17 1.38   5 2.12
  36  0.037  0.937  0.804-  48 1.33  18 1.38   6 2.11
  37  0.593  0.064  0.364-  43 1.33  19 1.38   5 2.10
  38  0.398  0.937  0.635-  44 1.34  20 1.38   6 2.10
  39  0.236  0.135  0.203-  47 1.33  21 1.38   3 2.11
  40  0.768  0.869  0.804-  48 1.33  22 1.38   4 2.12
  41  0.038  0.299  0.430-  45 1.33  23 1.38   1 2.05
  42  0.966  0.697  0.566-  46 1.33  24 1.38   2 2.13
  43  0.493  0.127  0.368-  31 1.33  37 1.33   3 2.02
  44  0.500  0.874  0.630-  32 1.33  38 1.34   4 2.02
  45  0.875  0.241  0.368-  41 1.33  33 1.33   5 2.02
  46  0.130  0.756  0.630-  42 1.33  34 1.34   6 2.02
  47  0.131  0.131  0.262-  35 1.33  39 1.33   1 2.18
  48  0.873  0.873  0.746-  40 1.33  36 1.33   2 2.03
  49  0.427  0.350  0.411-   3 2.33   1 2.55
  50  0.577  0.652  0.577-   2 2.38   4 2.41
  51  0.574  0.073  0.148-   5 2.39   3 2.40
  52  0.425  0.924  0.851-   4 2.39   6 2.40
  53  0.983  0.060  0.410-   5 2.33   1 2.55
  54  0.999  0.923  0.575-   2 2.38   6 2.41
  55  0.282  0.284  0.567-   1 1.65
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.333333  0.500000  0.000000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.333333  0.000000  0.500000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.333333  0.500000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.041093  0.007684  0.013308      2.000000
  0.000000  0.034567  0.019949      1.000000
  0.041093  0.042251  0.033257      2.000000
  0.000000  0.000000  0.039911      1.000000
  0.041093  0.007684  0.053219      2.000000
  0.000000  0.034567  0.059860      1.000000
  0.041093  0.042251  0.073167      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    180
   number of dos      NEDOS =    301   number of ions     NIONS =     55
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 752640
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18436
   dimension x,y,z NGX =    60 NGY =  112 NGZ =  112
   dimension x,y,z NGXF=   120 NGYF=  224 NGZF=  224
   support grid    NGXF=   120 NGYF=  224 NGZF=  224
   ions per type =               6   6  18  18   6   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.30, 12.65, 12.65 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.59, 25.31, 25.31 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    60 NGY =  109 NGZ =  109
 SYSTEM =  unknown system                          
 POSCAR =  Fe  H  C  N Cl  O                       

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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  =  520.0 eV  38.22 Ry    6.18 a.u.  15.08 27.36 27.36*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    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   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    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 =     10    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=  -0.150E-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 =  55.85  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   8.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     264.0000    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  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.14E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      26.73       180.36
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.923652  1.745449 11.607570  0.853132
  Thomas-Fermi vector in A             =   2.049312
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    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     =    PE    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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 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           48
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     1469.95
      direct lattice vectors                 reciprocal lattice vectors
     8.111770000  0.000000000  0.000000000     0.123277657  0.023052971  0.039923183
    -2.704898083 14.464664653  0.000000000     0.000000000  0.069133991  0.039897923
    -2.705132155 -7.230002597 12.527943828     0.000000000  0.000000000  0.079821558

  length of vectors
     8.111770000 14.715400000 14.715300000     0.131615655  0.079820755  0.079821558


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1469.95
      direct lattice vectors                 reciprocal lattice vectors
     8.111770000  0.000000000  0.000000000     0.123277657  0.023052971  0.039923183
    -2.704898083 14.464664653  0.000000000     0.000000000  0.069133991  0.039897923
    -2.705132155 -7.230002597 12.527943828     0.000000000  0.000000000  0.079821558

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.083
   0.04109255  0.00768432  0.01330773       0.167
   0.00000000  0.03456700  0.01994896       0.083
   0.04109255  0.04225132  0.03325669       0.167
   0.00000000  0.00000000  0.03991078       0.083
   0.04109255  0.00768432  0.05321851       0.167
   0.00000000  0.03456700  0.05985974       0.083
   0.04109255  0.04225132  0.07316747       0.167
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.083
   0.33333333  0.00000000  0.00000000       0.167
   0.00000000  0.50000000  0.00000000       0.083
   0.33333333  0.50000000  0.00000000       0.167
   0.00000000  0.00000000  0.50000000       0.083
   0.33333333  0.00000000  0.50000000       0.167
   0.00000000  0.50000000  0.50000000       0.083
   0.33333333  0.50000000  0.50000000       0.167
 
 position of ions in fractional coordinates (direct lattice) 
   0.21754034  0.21789791  0.43545214
   0.79185919  0.79199001  0.58407031
   0.50512733  0.20948988  0.28967084
   0.50095295  0.79263076  0.71024983
   0.78448176  0.07987603  0.28941621
   0.20903340  0.91712719  0.70989702
   0.26658056  0.08131317  0.57940474
   0.72544417  0.92188868  0.42024614
   0.31158717  0.49740914  0.57914452
   0.69394122  0.49796766  0.41954690
   0.31190092  0.08035937  0.00321042
   0.69301446  0.92346681  0.00327907
   0.42839865  0.06874687  0.47369146
   0.56117878  0.93218215  0.52467509
   0.13637144  0.59194713  0.56881401
   0.87085744  0.40495635  0.42873676
   0.96263345  0.02718179  0.09721787
   0.04243422  0.97753388  0.90973269
   0.55769159  0.02407155  0.42944477
   0.43208335  0.97686545  0.56933605
   0.13618003  0.07068236  0.09723463
   0.86868166  0.93314739  0.90977340
   0.04432900  0.40450661  0.47307763
   0.96266477  0.59205176  0.52412432
   0.36306567  0.04680791  0.54556838
   0.62656755  0.95426467  0.45311027
   0.18149495  0.49821885  0.54509504
   0.82566114  0.49842749  0.45246132
   0.18052133  0.04777130  0.00345308
   0.82450722  0.95642525  0.00347862
   0.39134921  0.13145327  0.43055828
   0.59945292  0.86867792  0.56633795
   0.77037425  0.29987750  0.36358321
   0.23580261  0.69749991  0.63417989
   0.96794383  0.06847546  0.20255519
   0.03735844  0.93654477  0.80425089
   0.59328248  0.06410369  0.36441734
   0.39820346  0.93662466  0.63471230
   0.23600022  0.13456985  0.20264139
   0.76796567  0.86867385  0.80436983
   0.03840106  0.29870835  0.42979599
   0.96620984  0.69721741  0.56583188
   0.49257822  0.12697199  0.36837569
   0.49988975  0.87379649  0.63018003
   0.87512059  0.24096385  0.36751043
   0.12971514  0.75584292  0.62967396
   0.13147647  0.13107341  0.26180114
   0.87331450  0.87338713  0.74586861
   0.42734956  0.35038667  0.41058294
   0.57737852  0.65233149  0.57663413
   0.57361002  0.07312103  0.14775529
   0.42472968  0.92445239  0.85088265
   0.98296777  0.05950049  0.40976397
   0.99877264  0.92315831  0.57543761
   0.28245073  0.28390264  0.56686238
 
 position of ions in cartesian coordinates  (Angst):
  -0.00271000  0.00350000  5.45532000
   2.70114000  7.23304000  7.31720000
   2.74723000  0.93588000  3.62898000
  -0.00169000  6.33003000  8.89797000
   5.36457000 -0.93710000  3.62579000
  -2.70547000  8.13338000  8.89355000
   0.37513000 -3.01293000  7.25875000
   2.25420000 10.29643000  5.26482000
  -0.38458000  3.00764000  7.25549000
   3.14721000  4.16961000  5.25606000
   2.30402000  1.13916000  0.04022000
   3.11482000 13.33393000  0.04108000
   2.00772000 -2.43039000  5.93438000
   0.61138000  9.69030000  6.57310000
  -2.03366000  4.44979000  7.12607000
   4.80904000  2.75779000  5.37119000
   7.47215000 -0.30971000  1.21794000
  -4.76086000  7.56233000 11.39708000
   3.29705000 -2.75670000  5.38006000
  -0.67749000 10.01373000  7.13261000
   0.65044000  0.31939000  1.21815000
   2.06142000  6.92000000 11.39759000
  -2.01430000  2.43070000  5.92669000
   4.78965000  4.77441000  6.56620000
   1.34266000 -3.26740000  6.83485000
   1.27566000 10.52713000  5.67654000
  -1.34994000  3.26553000  6.82892000
   4.12541000  3.93829000  5.66841000
   1.32579000  0.66603000  0.04326000
   4.09177000 13.80922000  0.04358000
   1.65425000 -1.21151000  5.39401000
   0.98092000  8.47051000  7.09505000
   4.45442000  1.70892000  4.55495000
  -1.68943000  5.50398000  7.94497000
   7.11858000 -0.47400000  2.53760000
  -4.40582000  7.73207000 10.07561000
   3.65338000 -1.70750000  4.56540000
  -1.02032000  8.95899000  7.95164000
   1.00221000  0.48141000  2.53868000
   1.70396000  6.74948000 10.07710000
  -1.65913000  1.21329000  5.38446000
   4.42112000  5.99405000  7.08871000
   2.65573000 -0.82675000  4.61499000
  -0.01326000  8.08297000  7.89486000
   5.45283000  0.82836000  4.60415000
  -2.69561000  6.38047000  7.88852000
   0.00376000  0.00311000  3.27983000
   2.70403000  7.24062000  9.34420000
   1.40812000  2.09971000  5.14376000
   1.35920000  5.26669000  7.22404000
   4.05551000 -0.01060000  1.85107000
  -1.35699000  7.22001000 10.65981000
   6.70420000 -2.10194000  5.13350000
   4.04813000  9.19276000  7.20905000
  -0.01019000  0.00814000  7.10162000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   39551
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   39615
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   39554
 k-point  4 :   0.3333 0.5000 0.0000  plane waves:   39577
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   39554
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   39577
 k-point  7 :   0.0000 0.5000 0.5000  plane waves:   39550
 k-point  8 :   0.3333 0.5000 0.5000  plane waves:   39601

 maximum and minimum number of plane-waves per node :      3991     3918

 maximum number of plane-waves:     39615
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   27   IZMAX=   27
   IXMIN=  -15   IYMIN=  -27   IZMIN=  -27

 WARNING: aliasing errors must be expected set NGX to  62 to avoid them
 NGY is ok and might be reduce to 110
 NGZ is ok and might be reduce to 110
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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   139488. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30934. kBytes
   fftplans  :       5290. kBytes
   grid      :      17368. kBytes
   one-center:        186. kBytes
   wavefun   :      55710. kBytes
 
     INWAV:  cpu time    6.7542: real time    6.7652
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 55   NGZ = 55
  (NGX  =120   NGY  =224   NGZ  =224)
  gives a total of  93775 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          750 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.156
 Maximum number of real-space cells 4x 3x 3
 Maximum number of reciprocal cells 2x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0046: real time    0.0068


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


    POTLOK:  cpu time    0.1922: real time    0.2020
    SETDIJ:  cpu time    0.0314: real time    0.0378
    TRIAL :  cpu time    5.2990: real time    5.3509
    CORREC:  cpu time    1.6906: real time    1.6949
    CHARGE:  cpu time    0.2773: real time    0.2773
    --------------------------------------------
      LOOP:  cpu time    7.5071: real time    7.5804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4004647E+03  (-0.3075652E-06)
 number of electron     264.0000006 magnetization      24.0000000
 augmentation part       25.7000397 magnetization      15.8084974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.44493256
  Ewald energy   TEWEN  =     10757.77739996
  -Hartree energ DENC   =    -23583.39247954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       812.31690235
  PAW double counting   =     24498.46984296   -24597.49650679
  entropy T*S    EENTRO =        -0.00047348
  eigenvalues    EBANDS =     -2498.41084928
  atomic energy  EATOM  =     13941.82656336
  ---------------------------------------------------
  free energy    TOTEN  =      -400.46466791 eV

  energy without entropy =     -400.46419443  energy(sigma->0) =     -400.46443117


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




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


    POTLOK:  cpu time    0.1892: real time    0.1894
    SETDIJ:  cpu time    0.0120: real time    0.0120
    TRIAL :  cpu time    5.2724: real time    5.2732
    CORREC:  cpu time    1.6892: real time    1.6895
    CHARGE:  cpu time    0.2776: real time    0.2776
    --------------------------------------------
      LOOP:  cpu time    7.4413: real time    7.4432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3158602E-06  (-0.4870900E-06)
 number of electron     264.0000006 magnetization      24.0000000
 augmentation part       25.7001484 magnetization      15.8085040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.44493256
  Ewald energy   TEWEN  =     10757.77739996
  -Hartree energ DENC   =    -23583.39758212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       812.31694914
  PAW double counting   =     24498.47611025   -24597.50366701
  entropy T*S    EENTRO =        -0.00047349
  eigenvalues    EBANDS =     -2498.40490088
  atomic energy  EATOM  =     13941.82656336
  ---------------------------------------------------
  free energy    TOTEN  =      -400.46466822 eV

  energy without entropy =     -400.46419474  energy(sigma->0) =     -400.46443148


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


  average scaling for gradient   1.0043


 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -51.8252       2 -51.6861       3 -51.7860       4 -51.6792       5 -51.7830
       6 -51.6804       7 -39.4667       8 -39.5846       9 -39.4636      10 -39.5874
      11 -39.6809      12 -39.6787      13 -57.2519      14 -57.2417      15 -57.2419
      16 -57.2436      17 -57.2393      18 -57.2855      19 -57.2381      20 -57.2467
      21 -57.2438      22 -57.2819      23 -57.2525      24 -57.2409      25 -56.4147
      26 -56.4185      27 -56.4129      28 -56.4206      29 -56.5019      30 -56.4983
      31 -72.1597      32 -72.0024      33 -72.0363      34 -72.0125      35 -71.9810
      36 -72.0472      37 -72.0250      38 -72.0234      39 -71.9860      40 -72.0433
      41 -72.1707      42 -71.9953      43 -72.9463      44 -72.8958      45 -72.9526
      46 -72.8898      47 -72.8298      48 -72.9335      49 -96.7393      50 -97.0695
      51 -97.1574      52 -97.0787      53 -96.7441      54 -97.0634      55 -76.5954
 
 
 
 E-fermi :  -1.5526     XC(G=0):  -4.8942     alpha+bet : -3.8559


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0453      1.00000
      2     -24.9877      1.00000
      3     -24.9537      1.00000
      4     -24.8877      1.00000
      5     -24.8594      1.00000
      6     -24.8566      1.00000
      7     -19.8721      1.00000
      8     -19.8334      1.00000
      9     -19.7810      1.00000
     10     -19.7497      1.00000
     11     -19.7081      1.00000
     12     -19.6398      1.00000
     13     -19.2155      1.00000
     14     -19.1016      1.00000
     15     -19.0570      1.00000
     16     -19.0485      1.00000
     17     -17.2796      1.00000
     18     -17.2263      1.00000
     19     -17.2236      1.00000
     20     -16.8963      1.00000
     21     -16.8372      1.00000
     22     -16.7172      1.00000
     23     -16.7157      1.00000
     24     -16.4446      1.00000
     25     -16.4154      1.00000
     26     -16.1058      1.00000
     27     -16.0702      1.00000
     28     -16.0561      1.00000
     29     -14.8244      1.00000
     30     -14.7631      1.00000
     31     -14.7480      1.00000
     32     -13.2927      1.00000
     33     -13.2905      1.00000
     34     -13.1653      1.00000
     35     -12.2965      1.00000
     36     -12.2375      1.00000
     37     -12.2140      1.00000
     38     -11.6078      1.00000
     39     -11.6042      1.00000
     40     -11.5928      1.00000
     41     -11.5352      1.00000
     42     -11.5235      1.00000
     43     -11.3990      1.00000
     44     -10.7921      1.00000
     45     -10.4371      1.00000
     46     -10.3964      1.00000
     47      -9.8904      1.00000
     48      -9.4284      1.00000
     49      -9.4163      1.00000
     50      -9.3220      1.00000
     51      -9.3115      1.00000
     52      -9.1336      1.00000
     53      -9.0916      1.00000
     54      -9.0350      1.00000
     55      -8.7171      1.00000
     56      -8.5380      1.00000
     57      -8.4167      1.00000
     58      -8.4029      1.00000
     59      -8.3351      1.00000
     60      -8.3079      1.00000
     61      -8.2137      1.00000
     62      -7.7358      1.00000
     63      -7.5692      1.00000
     64      -7.5493      1.00000
     65      -7.4646      1.00000
     66      -7.3712      1.00000
     67      -7.3508      1.00000
     68      -7.1476      1.00000
     69      -7.1182      1.00000
     70      -7.0731      1.00000
     71      -7.0679      1.00000
     72      -6.7859      1.00000
     73      -6.7465      1.00000
     74      -6.6436      1.00000
     75      -6.6155      1.00000
     76      -6.5919      1.00000
     77      -6.5345      1.00000
     78      -6.3442      1.00000
     79      -6.3210      1.00000
     80      -6.3094      1.00000
     81      -6.3081      1.00000
     82      -6.2411      1.00000
     83      -6.1448      1.00000
     84      -6.0678      1.00000
     85      -6.0336      1.00000
     86      -5.9826      1.00000
     87      -5.9708      1.00000
     88      -5.8510      1.00000
     89      -5.8408      1.00000
     90      -5.7698      1.00000
     91      -5.7232      1.00000
     92      -5.7155      1.00000
     93      -5.7106      1.00000
     94      -5.5892      1.00000
     95      -5.5605      1.00000
     96      -5.5512      1.00000
     97      -5.4629      1.00000
     98      -5.3880      1.00000
     99      -5.3072      1.00000
    100      -5.2272      1.00000
    101      -5.1773      1.00000
    102      -5.1383      1.00000
    103      -5.0637      1.00000
    104      -4.9883      1.00000
    105      -4.9671      1.00000
    106      -4.9463      1.00000
    107      -4.8451      1.00000
    108      -4.7992      1.00000
    109      -4.7929      1.00000
    110      -4.7751      1.00000
    111      -4.7087      1.00000
    112      -4.5627      1.00000
    113      -4.4587      1.00000
    114      -4.4343      1.00000
    115      -4.2506      1.00000
    116      -4.1776      1.00000
    117      -4.0810      1.00000
    118      -4.0430      1.00000
    119      -4.0380      1.00000
    120      -3.9623      1.00000
    121      -3.9322      1.00000
    122      -3.9062      1.00000
    123      -3.6612      1.00000
    124      -3.6522      1.00000
    125      -3.6331      1.00000
    126      -3.6024      1.00000
    127      -3.5515      1.00000
    128      -3.4530      1.00000
    129      -3.2891      1.00000
    130      -3.2376      1.00000
    131      -3.1700      1.00000
    132      -3.1258      1.00000
    133      -2.9070      1.00000
    134      -2.7843      1.00000
    135      -2.6511      1.00000
    136      -2.6120      1.00000
    137      -2.4001      1.00000
    138      -2.3513      1.00000
    139      -2.3038      1.00000
    140      -2.2678      1.00000
    141      -2.2265      1.00000
    142      -2.2233      1.00000
    143      -2.1152      1.00000
    144      -2.1076      1.00000
    145      -0.4097      0.00000
    146      -0.2502      0.00000
    147      -0.1733      0.00000
    148      -0.1612      0.00000
    149       1.2213      0.00000
    150       1.4429      0.00000
    151       1.4548      0.00000
    152       2.0210      0.00000
    153       2.1309      0.00000
    154       2.2174      0.00000
    155       2.2592      0.00000
    156       2.4400      0.00000
    157       2.5182      0.00000
    158       2.5411      0.00000
    159       2.5624      0.00000
    160       2.9458      0.00000
    161       2.9798      0.00000
    162       3.0761      0.00000
    163       3.1516      0.00000
    164       3.5847      0.00000
    165       3.8539      0.00000
    166       3.9140      0.00000
    167       3.9204      0.00000
    168       3.9685      0.00000
    169       4.0040      0.00000
    170       4.3007      0.00000
    171       4.4185      0.00000
    172       4.5776      0.00000
    173       4.7767      0.00000
    174       4.8111      0.00000
    175       4.8387      0.00000
    176       4.9706      0.00000
    177       5.0177      0.00000
    178       5.0660      0.00000
    179       5.2619      0.00000
    180       5.3130      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0340      1.00000
      2     -24.9987      1.00000
      3     -24.9445      1.00000
      4     -24.8980      1.00000
      5     -24.8642      1.00000
      6     -24.8513      1.00000
      7     -19.8609      1.00000
      8     -19.8261      1.00000
      9     -19.7993      1.00000
     10     -19.7374      1.00000
     11     -19.7118      1.00000
     12     -19.6645      1.00000
     13     -19.2144      1.00000
     14     -19.0963      1.00000
     15     -19.0559      1.00000
     16     -19.0491      1.00000
     17     -17.2705      1.00000
     18     -17.2302      1.00000
     19     -17.2043      1.00000
     20     -16.8812      1.00000
     21     -16.8120      1.00000
     22     -16.7497      1.00000
     23     -16.7308      1.00000
     24     -16.4565      1.00000
     25     -16.4306      1.00000
     26     -16.0911      1.00000
     27     -16.0492      1.00000
     28     -16.0379      1.00000
     29     -14.8086      1.00000
     30     -14.7730      1.00000
     31     -14.7511      1.00000
     32     -13.2754      1.00000
     33     -13.2665      1.00000
     34     -13.2014      1.00000
     35     -12.3354      1.00000
     36     -12.2767      1.00000
     37     -12.2617      1.00000
     38     -11.6447      1.00000
     39     -11.5944      1.00000
     40     -11.5629      1.00000
     41     -11.5327      1.00000
     42     -11.5284      1.00000
     43     -11.4406      1.00000
     44     -10.7176      1.00000
     45     -10.5310      1.00000
     46     -10.4656      1.00000
     47      -9.6715      1.00000
     48      -9.4526      1.00000
     49      -9.4253      1.00000
     50      -9.4102      1.00000
     51      -9.3599      1.00000
     52      -9.1215      1.00000
     53      -9.0176      1.00000
     54      -8.9893      1.00000
     55      -8.7937      1.00000
     56      -8.4982      1.00000
     57      -8.3806      1.00000
     58      -8.3780      1.00000
     59      -8.3156      1.00000
     60      -8.2825      1.00000
     61      -8.2355      1.00000
     62      -7.6473      1.00000
     63      -7.6103      1.00000
     64      -7.5442      1.00000
     65      -7.4706      1.00000
     66      -7.3155      1.00000
     67      -7.2822      1.00000
     68      -7.2217      1.00000
     69      -7.1512      1.00000
     70      -6.8840      1.00000
     71      -6.8524      1.00000
     72      -6.8068      1.00000
     73      -6.7293      1.00000
     74      -6.6615      1.00000
     75      -6.6139      1.00000
     76      -6.5750      1.00000
     77      -6.5328      1.00000
     78      -6.5114      1.00000
     79      -6.3678      1.00000
     80      -6.3147      1.00000
     81      -6.2970      1.00000
     82      -6.2514      1.00000
     83      -6.1484      1.00000
     84      -6.0977      1.00000
     85      -6.0775      1.00000
     86      -6.0299      1.00000
     87      -5.9923      1.00000
     88      -5.9287      1.00000
     89      -5.8607      1.00000
     90      -5.8293      1.00000
     91      -5.7859      1.00000
     92      -5.7364      1.00000
     93      -5.7060      1.00000
     94      -5.6494      1.00000
     95      -5.5486      1.00000
     96      -5.5385      1.00000
     97      -5.4562      1.00000
     98      -5.3859      1.00000
     99      -5.3628      1.00000
    100      -5.2522      1.00000
    101      -5.2298      1.00000
    102      -5.1480      1.00000
    103      -5.1216      1.00000
    104      -5.0154      1.00000
    105      -4.9169      1.00000
    106      -4.8715      1.00000
    107      -4.8381      1.00000
    108      -4.7272      1.00000
    109      -4.6896      1.00000
    110      -4.6314      1.00000
    111      -4.6105      1.00000
    112      -4.4803      1.00000
    113      -4.4084      1.00000
    114      -4.3365      1.00000
    115      -4.2954      1.00000
    116      -4.2170      1.00000
    117      -4.1411      1.00000
    118      -4.1061      1.00000
    119      -4.0203      1.00000
    120      -3.9789      1.00000
    121      -3.9412      1.00000
    122      -3.8446      1.00000
    123      -3.7238      1.00000
    124      -3.6917      1.00000
    125      -3.6205      1.00000
    126      -3.5944      1.00000
    127      -3.5596      1.00000
    128      -3.5049      1.00000
    129      -3.3896      1.00000
    130      -3.2875      1.00000
    131      -3.1105      1.00000
    132      -3.0722      1.00000
    133      -2.9250      1.00000
    134      -2.7191      1.00000
    135      -2.6369      1.00000
    136      -2.5876      1.00000
    137      -2.4369      1.00000
    138      -2.3864      1.00000
    139      -2.3323      1.00000
    140      -2.3229      1.00000
    141      -2.3018      1.00000
    142      -2.2472      1.00000
    143      -2.2092      1.00000
    144      -2.0725      1.00000
    145      -0.3966      0.00000
    146      -0.1984      0.00000
    147      -0.1646      0.00000
    148      -0.1481      0.00000
    149       1.2435      0.00000
    150       1.3692      0.00000
    151       1.4260      0.00000
    152       2.0412      0.00000
    153       2.1690      0.00000
    154       2.1916      0.00000
    155       2.4015      0.00000
    156       2.4656      0.00000
    157       2.5050      0.00000
    158       2.5111      0.00000
    159       2.7267      0.00000
    160       2.9326      0.00000
    161       3.0462      0.00000
    162       3.1070      0.00000
    163       3.1706      0.00000
    164       3.3766      0.00000
    165       3.6034      0.00000
    166       3.6585      0.00000
    167       3.9067      0.00000
    168       4.0514      0.00000
    169       4.1287      0.00000
    170       4.1811      0.00000
    171       4.2754      0.00000
    172       4.4142      0.00000
    173       4.5329      0.00000
    174       4.7096      0.00000
    175       4.8163      0.00000
    176       4.8957      0.00000
    177       5.1169      0.00000
    178       5.1886      0.00000
    179       5.2307      0.00000
    180       5.2819      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.0448      1.00000
      2     -24.9891      1.00000
      3     -24.9534      1.00000
      4     -24.8853      1.00000
      5     -24.8622      1.00000
      6     -24.8556      1.00000
      7     -19.8688      1.00000
      8     -19.8311      1.00000
      9     -19.8021      1.00000
     10     -19.7378      1.00000
     11     -19.6961      1.00000
     12     -19.6479      1.00000
     13     -19.2158      1.00000
     14     -19.0967      1.00000
     15     -19.0588      1.00000
     16     -19.0521      1.00000
     17     -17.2614      1.00000
     18     -17.2452      1.00000
     19     -17.2238      1.00000
     20     -16.8810      1.00000
     21     -16.8469      1.00000
     22     -16.7215      1.00000
     23     -16.7129      1.00000
     24     -16.4444      1.00000
     25     -16.4183      1.00000
     26     -16.1055      1.00000
     27     -16.0677      1.00000
     28     -16.0623      1.00000
     29     -14.8003      1.00000
     30     -14.7812      1.00000
     31     -14.7482      1.00000
     32     -13.2953      1.00000
     33     -13.2595      1.00000
     34     -13.2030      1.00000
     35     -12.2927      1.00000
     36     -12.2337      1.00000
     37     -12.2248      1.00000
     38     -11.5998      1.00000
     39     -11.5775      1.00000
     40     -11.5658      1.00000
     41     -11.5496      1.00000
     42     -11.5095      1.00000
     43     -11.4445      1.00000
     44     -10.7010      1.00000
     45     -10.6095      1.00000
     46     -10.4085      1.00000
     47      -9.6502      1.00000
     48      -9.5172      1.00000
     49      -9.4342      1.00000
     50      -9.3459      1.00000
     51      -9.3000      1.00000
     52      -9.1896      1.00000
     53      -9.1682      1.00000
     54      -8.9016      1.00000
     55      -8.7873      1.00000
     56      -8.5371      1.00000
     57      -8.4154      1.00000
     58      -8.4030      1.00000
     59      -8.3270      1.00000
     60      -8.2725      1.00000
     61      -8.2527      1.00000
     62      -7.6347      1.00000
     63      -7.5773      1.00000
     64      -7.5176      1.00000
     65      -7.4811      1.00000
     66      -7.4009      1.00000
     67      -7.3549      1.00000
     68      -7.1982      1.00000
     69      -7.1379      1.00000
     70      -7.0968      1.00000
     71      -7.0384      1.00000
     72      -6.7426      1.00000
     73      -6.6857      1.00000
     74      -6.6526      1.00000
     75      -6.6199      1.00000
     76      -6.6041      1.00000
     77      -6.5217      1.00000
     78      -6.4344      1.00000
     79      -6.3699      1.00000
     80      -6.3208      1.00000
     81      -6.2956      1.00000
     82      -6.2326      1.00000
     83      -6.1900      1.00000
     84      -6.1238      1.00000
     85      -6.0399      1.00000
     86      -5.9526      1.00000
     87      -5.8643      1.00000
     88      -5.8243      1.00000
     89      -5.8037      1.00000
     90      -5.7662      1.00000
     91      -5.7056      1.00000
     92      -5.6873      1.00000
     93      -5.6560      1.00000
     94      -5.6414      1.00000
     95      -5.5869      1.00000
     96      -5.5574      1.00000
     97      -5.4918      1.00000
     98      -5.3505      1.00000
     99      -5.3202      1.00000
    100      -5.2687      1.00000
    101      -5.1775      1.00000
    102      -5.1682      1.00000
    103      -5.0822      1.00000
    104      -5.0154      1.00000
    105      -4.9966      1.00000
    106      -4.9353      1.00000
    107      -4.8610      1.00000
    108      -4.8504      1.00000
    109      -4.7939      1.00000
    110      -4.7133      1.00000
    111      -4.6196      1.00000
    112      -4.5465      1.00000
    113      -4.4355      1.00000
    114      -4.3210      1.00000
    115      -4.3032      1.00000
    116      -4.1705      1.00000
    117      -4.1413      1.00000
    118      -4.0879      1.00000
    119      -4.0464      1.00000
    120      -3.9853      1.00000
    121      -3.9219      1.00000
    122      -3.9070      1.00000
    123      -3.6663      1.00000
    124      -3.6408      1.00000
    125      -3.6195      1.00000
    126      -3.6090      1.00000
    127      -3.5293      1.00000
    128      -3.4830      1.00000
    129      -3.2752      1.00000
    130      -3.2277      1.00000
    131      -3.2052      1.00000
    132      -3.0561      1.00000
    133      -2.9385      1.00000
    134      -2.7543      1.00000
    135      -2.6883      1.00000
    136      -2.6168      1.00000
    137      -2.4144      1.00000
    138      -2.3593      1.00000
    139      -2.2952      1.00000
    140      -2.2555      1.00000
    141      -2.2326      1.00000
    142      -2.2232      1.00000
    143      -2.1102      1.00000
    144      -2.1033      1.00000
    145      -0.4104      0.00000
    146      -0.2346      0.00000
    147      -0.1845      0.00000
    148      -0.1686      0.00000
    149       1.2941      0.00000
    150       1.3745      0.00000
    151       1.4528      0.00000
    152       2.0779      0.00000
    153       2.1421      0.00000
    154       2.1805      0.00000
    155       2.2420      0.00000
    156       2.4475      0.00000
    157       2.4916      0.00000
    158       2.5224      0.00000
    159       2.5498      0.00000
    160       2.8483      0.00000
    161       2.9136      0.00000
    162       3.1514      0.00000
    163       3.3615      0.00000
    164       3.4754      0.00000
    165       3.6749      0.00000
    166       3.8343      0.00000
    167       4.0307      0.00000
    168       4.1730      0.00000
    169       4.3114      0.00000
    170       4.4241      0.00000
    171       4.4721      0.00000
    172       4.5297      0.00000
    173       4.7114      0.00000
    174       4.7272      0.00000
    175       4.8057      0.00000
    176       4.8828      0.00000
    177       4.9240      0.00000
    178       4.9896      0.00000
    179       5.1595      0.00000
    180       5.2718      0.00000

 k-point     4 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.0339      1.00000
      2     -24.9987      1.00000
      3     -24.9452      1.00000
      4     -24.8973      1.00000
      5     -24.8631      1.00000
      6     -24.8524      1.00000
      7     -19.8600      1.00000
      8     -19.8276      1.00000
      9     -19.8008      1.00000
     10     -19.7319      1.00000
     11     -19.7148      1.00000
     12     -19.6647      1.00000
     13     -19.2148      1.00000
     14     -19.0922      1.00000
     15     -19.0651      1.00000
     16     -19.0440      1.00000
     17     -17.2645      1.00000
     18     -17.2360      1.00000
     19     -17.2032      1.00000
     20     -16.8848      1.00000
     21     -16.8106      1.00000
     22     -16.7444      1.00000
     23     -16.7323      1.00000
     24     -16.4573      1.00000
     25     -16.4332      1.00000
     26     -16.0919      1.00000
     27     -16.0563      1.00000
     28     -16.0300      1.00000
     29     -14.8005      1.00000
     30     -14.7740      1.00000
     31     -14.7562      1.00000
     32     -13.2767      1.00000
     33     -13.2558      1.00000
     34     -13.2142      1.00000
     35     -12.3367      1.00000
     36     -12.2882      1.00000
     37     -12.2465      1.00000
     38     -11.6592      1.00000
     39     -11.6024      1.00000
     40     -11.5512      1.00000
     41     -11.5166      1.00000
     42     -11.5086      1.00000
     43     -11.4635      1.00000
     44     -10.6824      1.00000
     45     -10.5569      1.00000
     46     -10.4913      1.00000
     47      -9.6237      1.00000
     48      -9.4817      1.00000
     49      -9.4341      1.00000
     50      -9.4246      1.00000
     51      -9.3560      1.00000
     52      -9.1155      1.00000
     53      -9.0300      1.00000
     54      -8.9335      1.00000
     55      -8.8283      1.00000
     56      -8.4966      1.00000
     57      -8.3787      1.00000
     58      -8.3733      1.00000
     59      -8.3098      1.00000
     60      -8.2861      1.00000
     61      -8.2438      1.00000
     62      -7.6586      1.00000
     63      -7.5854      1.00000
     64      -7.5084      1.00000
     65      -7.4993      1.00000
     66      -7.3542      1.00000
     67      -7.2971      1.00000
     68      -7.2232      1.00000
     69      -7.1487      1.00000
     70      -6.8799      1.00000
     71      -6.8559      1.00000
     72      -6.7785      1.00000
     73      -6.7623      1.00000
     74      -6.6519      1.00000
     75      -6.6167      1.00000
     76      -6.5746      1.00000
     77      -6.5359      1.00000
     78      -6.4369      1.00000
     79      -6.3590      1.00000
     80      -6.3154      1.00000
     81      -6.2888      1.00000
     82      -6.2365      1.00000
     83      -6.1805      1.00000
     84      -6.1015      1.00000
     85      -6.0842      1.00000
     86      -6.0294      1.00000
     87      -5.9866      1.00000
     88      -5.9501      1.00000
     89      -5.8750      1.00000
     90      -5.8426      1.00000
     91      -5.7887      1.00000
     92      -5.7453      1.00000
     93      -5.6990      1.00000
     94      -5.6808      1.00000
     95      -5.5678      1.00000
     96      -5.4894      1.00000
     97      -5.4696      1.00000
     98      -5.3824      1.00000
     99      -5.3583      1.00000
    100      -5.2566      1.00000
    101      -5.2065      1.00000
    102      -5.1494      1.00000
    103      -5.0963      1.00000
    104      -5.0027      1.00000
    105      -4.9557      1.00000
    106      -4.8552      1.00000
    107      -4.8192      1.00000
    108      -4.7662      1.00000
    109      -4.6950      1.00000
    110      -4.6646      1.00000
    111      -4.5939      1.00000
    112      -4.4763      1.00000
    113      -4.3747      1.00000
    114      -4.3289      1.00000
    115      -4.2998      1.00000
    116      -4.2191      1.00000
    117      -4.1242      1.00000
    118      -4.1127      1.00000
    119      -4.0256      1.00000
    120      -3.9767      1.00000
    121      -3.9410      1.00000
    122      -3.8504      1.00000
    123      -3.7221      1.00000
    124      -3.6999      1.00000
    125      -3.6333      1.00000
    126      -3.5920      1.00000
    127      -3.5535      1.00000
    128      -3.5097      1.00000
    129      -3.4004      1.00000
    130      -3.2745      1.00000
    131      -3.1333      1.00000
    132      -3.0492      1.00000
    133      -2.9224      1.00000
    134      -2.7032      1.00000
    135      -2.6423      1.00000
    136      -2.5867      1.00000
    137      -2.4236      1.00000
    138      -2.4019      1.00000
    139      -2.3532      1.00000
    140      -2.3138      1.00000
    141      -2.2772      1.00000
    142      -2.2583      1.00000
    143      -2.2142      1.00000
    144      -2.0783      1.00000
    145      -0.3962      0.00000
    146      -0.1987      0.00000
    147      -0.1609      0.00000
    148      -0.1528      0.00000
    149       1.2682      0.00000
    150       1.3428      0.00000
    151       1.4280      0.00000
    152       2.0594      0.00000
    153       2.1303      0.00000
    154       2.2342      0.00000
    155       2.3990      0.00000
    156       2.4691      0.00000
    157       2.5024      0.00000
    158       2.5130      0.00000
    159       2.6818      0.00000
    160       2.8683      0.00000
    161       3.0678      0.00000
    162       3.1395      0.00000
    163       3.2411      0.00000
    164       3.2697      0.00000
    165       3.5866      0.00000
    166       3.7433      0.00000
    167       3.9471      0.00000
    168       4.0376      0.00000
    169       4.1652      0.00000
    170       4.2215      0.00000
    171       4.3538      0.00000
    172       4.4437      0.00000
    173       4.5396      0.00000
    174       4.6593      0.00000
    175       4.7159      0.00000
    176       4.9394      0.00000
    177       5.0771      0.00000
    178       5.1712      0.00000
    179       5.2650      0.00000
    180       5.3323      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.0450      1.00000
      2     -24.9877      1.00000
      3     -24.9555      1.00000
      4     -24.8834      1.00000
      5     -24.8621      1.00000
      6     -24.8567      1.00000
      7     -19.8725      1.00000
      8     -19.8139      1.00000
      9     -19.8124      1.00000
     10     -19.7489      1.00000
     11     -19.6831      1.00000
     12     -19.6529      1.00000
     13     -19.2162      1.00000
     14     -19.0933      1.00000
     15     -19.0652      1.00000
     16     -19.0489      1.00000
     17     -17.2669      1.00000
     18     -17.2408      1.00000
     19     -17.2223      1.00000
     20     -16.8685      1.00000
     21     -16.8563      1.00000
     22     -16.7207      1.00000
     23     -16.7183      1.00000
     24     -16.4488      1.00000
     25     -16.4130      1.00000
     26     -16.1038      1.00000
     27     -16.0713      1.00000
     28     -16.0604      1.00000
     29     -14.8026      1.00000
     30     -14.7657      1.00000
     31     -14.7609      1.00000
     32     -13.2938      1.00000
     33     -13.2460      1.00000
     34     -13.2193      1.00000
     35     -12.2899      1.00000
     36     -12.2468      1.00000
     37     -12.2144      1.00000
     38     -11.5885      1.00000
     39     -11.5769      1.00000
     40     -11.5677      1.00000
     41     -11.5607      1.00000
     42     -11.4936      1.00000
     43     -11.4569      1.00000
     44     -10.7167      1.00000
     45     -10.5694      1.00000
     46     -10.4414      1.00000
     47      -9.6377      1.00000
     48      -9.5141      1.00000
     49      -9.4349      1.00000
     50      -9.3305      1.00000
     51      -9.3224      1.00000
     52      -9.1933      1.00000
     53      -9.1701      1.00000
     54      -8.8742      1.00000
     55      -8.8124      1.00000
     56      -8.5351      1.00000
     57      -8.4166      1.00000
     58      -8.4048      1.00000
     59      -8.3033      1.00000
     60      -8.3028      1.00000
     61      -8.2437      1.00000
     62      -7.6275      1.00000
     63      -7.5800      1.00000
     64      -7.5577      1.00000
     65      -7.4262      1.00000
     66      -7.3963      1.00000
     67      -7.3690      1.00000
     68      -7.1835      1.00000
     69      -7.1685      1.00000
     70      -7.0827      1.00000
     71      -7.0301      1.00000
     72      -6.7373      1.00000
     73      -6.6827      1.00000
     74      -6.6588      1.00000
     75      -6.6219      1.00000
     76      -6.5917      1.00000
     77      -6.5856      1.00000
     78      -6.4359      1.00000
     79      -6.3470      1.00000
     80      -6.3313      1.00000
     81      -6.3269      1.00000
     82      -6.2512      1.00000
     83      -6.1502      1.00000
     84      -6.0717      1.00000
     85      -6.0468      1.00000
     86      -5.9634      1.00000
     87      -5.8429      1.00000
     88      -5.8332      1.00000
     89      -5.7646      1.00000
     90      -5.7320      1.00000
     91      -5.7189      1.00000
     92      -5.7116      1.00000
     93      -5.7065      1.00000
     94      -5.6498      1.00000
     95      -5.5974      1.00000
     96      -5.5415      1.00000
     97      -5.4539      1.00000
     98      -5.3997      1.00000
     99      -5.3201      1.00000
    100      -5.2313      1.00000
    101      -5.2018      1.00000
    102      -5.1530      1.00000
    103      -5.0760      1.00000
    104      -5.0001      1.00000
    105      -4.9900      1.00000
    106      -4.9819      1.00000
    107      -4.8198      1.00000
    108      -4.7973      1.00000
    109      -4.7944      1.00000
    110      -4.7414      1.00000
    111      -4.7209      1.00000
    112      -4.5446      1.00000
    113      -4.4547      1.00000
    114      -4.2929      1.00000
    115      -4.2303      1.00000
    116      -4.1771      1.00000
    117      -4.1422      1.00000
    118      -4.1089      1.00000
    119      -4.0488      1.00000
    120      -4.0076      1.00000
    121      -3.9160      1.00000
    122      -3.8942      1.00000
    123      -3.6705      1.00000
    124      -3.6477      1.00000
    125      -3.6169      1.00000
    126      -3.5964      1.00000
    127      -3.5473      1.00000
    128      -3.4906      1.00000
    129      -3.2856      1.00000
    130      -3.2370      1.00000
    131      -3.1735      1.00000
    132      -3.0553      1.00000
    133      -2.9281      1.00000
    134      -2.7455      1.00000
    135      -2.6724      1.00000
    136      -2.6555      1.00000
    137      -2.3978      1.00000
    138      -2.3487      1.00000
    139      -2.2932      1.00000
    140      -2.2846      1.00000
    141      -2.2270      1.00000
    142      -2.2237      1.00000
    143      -2.1128      1.00000
    144      -2.0997      1.00000
    145      -0.4111      0.00000
    146      -0.2217      0.00000
    147      -0.2066      0.00000
    148      -0.1593      0.00000
    149       1.3029      0.00000
    150       1.3750      0.00000
    151       1.4429      0.00000
    152       2.0769      0.00000
    153       2.1370      0.00000
    154       2.1710      0.00000
    155       2.2458      0.00000
    156       2.4516      0.00000
    157       2.4995      0.00000
    158       2.5292      0.00000
    159       2.5458      0.00000
    160       2.8648      0.00000
    161       2.9462      0.00000
    162       3.1701      0.00000
    163       3.2737      0.00000
    164       3.4747      0.00000
    165       3.6136      0.00000
    166       3.8573      0.00000
    167       4.0889      0.00000
    168       4.2179      0.00000
    169       4.3003      0.00000
    170       4.4315      0.00000
    171       4.4714      0.00000
    172       4.5551      0.00000
    173       4.6633      0.00000
    174       4.7244      0.00000
    175       4.8440      0.00000
    176       4.8705      0.00000
    177       4.8969      0.00000
    178       4.9843      0.00000
    179       5.1055      0.00000
    180       5.2437      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.0338      1.00000
      2     -24.9988      1.00000
      3     -24.9451      1.00000
      4     -24.8970      1.00000
      5     -24.8644      1.00000
      6     -24.8515      1.00000
      7     -19.8615      1.00000
      8     -19.8227      1.00000
      9     -19.8035      1.00000
     10     -19.7372      1.00000
     11     -19.7089      1.00000
     12     -19.6661      1.00000
     13     -19.2146      1.00000
     14     -19.0941      1.00000
     15     -19.0588      1.00000
     16     -19.0484      1.00000
     17     -17.2645      1.00000
     18     -17.2412      1.00000
     19     -17.1990      1.00000
     20     -16.8749      1.00000
     21     -16.8165      1.00000
     22     -16.7495      1.00000
     23     -16.7322      1.00000
     24     -16.4582      1.00000
     25     -16.4296      1.00000
     26     -16.0966      1.00000
     27     -16.0472      1.00000
     28     -16.0351      1.00000
     29     -14.8007      1.00000
     30     -14.7782      1.00000
     31     -14.7524      1.00000
     32     -13.2742      1.00000
     33     -13.2560      1.00000
     34     -13.2157      1.00000
     35     -12.3390      1.00000
     36     -12.2777      1.00000
     37     -12.2547      1.00000
     38     -11.6631      1.00000
     39     -11.5948      1.00000
     40     -11.5564      1.00000
     41     -11.5207      1.00000
     42     -11.5074      1.00000
     43     -11.4599      1.00000
     44     -10.6850      1.00000
     45     -10.5573      1.00000
     46     -10.4885      1.00000
     47      -9.6182      1.00000
     48      -9.4802      1.00000
     49      -9.4331      1.00000
     50      -9.4222      1.00000
     51      -9.3639      1.00000
     52      -9.1226      1.00000
     53      -9.0299      1.00000
     54      -8.9337      1.00000
     55      -8.8235      1.00000
     56      -8.4969      1.00000
     57      -8.3803      1.00000
     58      -8.3730      1.00000
     59      -8.3148      1.00000
     60      -8.2766      1.00000
     61      -8.2457      1.00000
     62      -7.6413      1.00000
     63      -7.6173      1.00000
     64      -7.5050      1.00000
     65      -7.4680      1.00000
     66      -7.3509      1.00000
     67      -7.3283      1.00000
     68      -7.2235      1.00000
     69      -7.1455      1.00000
     70      -6.8717      1.00000
     71      -6.8480      1.00000
     72      -6.8103      1.00000
     73      -6.7514      1.00000
     74      -6.6701      1.00000
     75      -6.5872      1.00000
     76      -6.5538      1.00000
     77      -6.5172      1.00000
     78      -6.5012      1.00000
     79      -6.3508      1.00000
     80      -6.3132      1.00000
     81      -6.2811      1.00000
     82      -6.2286      1.00000
     83      -6.1627      1.00000
     84      -6.1078      1.00000
     85      -6.0681      1.00000
     86      -6.0439      1.00000
     87      -6.0040      1.00000
     88      -5.9536      1.00000
     89      -5.8760      1.00000
     90      -5.8462      1.00000
     91      -5.8011      1.00000
     92      -5.7557      1.00000
     93      -5.7083      1.00000
     94      -5.6269      1.00000
     95      -5.5414      1.00000
     96      -5.5140      1.00000
     97      -5.4735      1.00000
     98      -5.3902      1.00000
     99      -5.3381      1.00000
    100      -5.2562      1.00000
    101      -5.2247      1.00000
    102      -5.1599      1.00000
    103      -5.1155      1.00000
    104      -5.0146      1.00000
    105      -4.9196      1.00000
    106      -4.8719      1.00000
    107      -4.8621      1.00000
    108      -4.7134      1.00000
    109      -4.6840      1.00000
    110      -4.6349      1.00000
    111      -4.6103      1.00000
    112      -4.4621      1.00000
    113      -4.3954      1.00000
    114      -4.3293      1.00000
    115      -4.3068      1.00000
    116      -4.2028      1.00000
    117      -4.1401      1.00000
    118      -4.1140      1.00000
    119      -4.0260      1.00000
    120      -3.9831      1.00000
    121      -3.9468      1.00000
    122      -3.8433      1.00000
    123      -3.7359      1.00000
    124      -3.6856      1.00000
    125      -3.6213      1.00000
    126      -3.5952      1.00000
    127      -3.5615      1.00000
    128      -3.5111      1.00000
    129      -3.3967      1.00000
    130      -3.2848      1.00000
    131      -3.1027      1.00000
    132      -3.0574      1.00000
    133      -2.9467      1.00000
    134      -2.6889      1.00000
    135      -2.6474      1.00000
    136      -2.5922      1.00000
    137      -2.4364      1.00000
    138      -2.3843      1.00000
    139      -2.3323      1.00000
    140      -2.3164      1.00000
    141      -2.2999      1.00000
    142      -2.2545      1.00000
    143      -2.2179      1.00000
    144      -2.0712      1.00000
    145      -0.3969      0.00000
    146      -0.1958      0.00000
    147      -0.1693      0.00000
    148      -0.1466      0.00000
    149       1.2719      0.00000
    150       1.3452      0.00000
    151       1.4229      0.00000
    152       2.0283      0.00000
    153       2.1762      0.00000
    154       2.2062      0.00000
    155       2.4284      0.00000
    156       2.4732      0.00000
    157       2.5018      0.00000
    158       2.5127      0.00000
    159       2.6427      0.00000
    160       2.9006      0.00000
    161       3.0831      0.00000
    162       3.1186      0.00000
    163       3.2243      0.00000
    164       3.3203      0.00000
    165       3.5622      0.00000
    166       3.7105      0.00000
    167       3.9100      0.00000
    168       4.0381      0.00000
    169       4.1616      0.00000
    170       4.2330      0.00000
    171       4.3192      0.00000
    172       4.4532      0.00000
    173       4.5523      0.00000
    174       4.6884      0.00000
    175       4.7579      0.00000
    176       4.9548      0.00000
    177       5.0982      0.00000
    178       5.1558      0.00000
    179       5.2392      0.00000
    180       5.3430      0.00000

 k-point     7 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -25.0448      1.00000
      2     -24.9889      1.00000
      3     -24.9537      1.00000
      4     -24.8846      1.00000
      5     -24.8634      1.00000
      6     -24.8549      1.00000
      7     -19.8692      1.00000
      8     -19.8285      1.00000
      9     -19.8051      1.00000
     10     -19.7362      1.00000
     11     -19.6969      1.00000
     12     -19.6478      1.00000
     13     -19.2158      1.00000
     14     -19.0969      1.00000
     15     -19.0580      1.00000
     16     -19.0527      1.00000
     17     -17.2618      1.00000
     18     -17.2438      1.00000
     19     -17.2247      1.00000
     20     -16.8807      1.00000
     21     -16.8475      1.00000
     22     -16.7204      1.00000
     23     -16.7136      1.00000
     24     -16.4449      1.00000
     25     -16.4179      1.00000
     26     -16.1056      1.00000
     27     -16.0672      1.00000
     28     -16.0628      1.00000
     29     -14.8007      1.00000
     30     -14.7802      1.00000
     31     -14.7488      1.00000
     32     -13.2957      1.00000
     33     -13.2584      1.00000
     34     -13.2037      1.00000
     35     -12.2928      1.00000
     36     -12.2329      1.00000
     37     -12.2254      1.00000
     38     -11.6005      1.00000
     39     -11.5773      1.00000
     40     -11.5650      1.00000
     41     -11.5500      1.00000
     42     -11.5087      1.00000
     43     -11.4452      1.00000
     44     -10.7012      1.00000
     45     -10.6084      1.00000
     46     -10.4095      1.00000
     47      -9.6507      1.00000
     48      -9.5171      1.00000
     49      -9.4327      1.00000
     50      -9.3452      1.00000
     51      -9.3028      1.00000
     52      -9.1885      1.00000
     53      -9.1679      1.00000
     54      -8.9008      1.00000
     55      -8.7881      1.00000
     56      -8.5371      1.00000
     57      -8.4154      1.00000
     58      -8.4030      1.00000
     59      -8.3270      1.00000
     60      -8.2724      1.00000
     61      -8.2529      1.00000
     62      -7.6371      1.00000
     63      -7.5788      1.00000
     64      -7.5155      1.00000
     65      -7.4799      1.00000
     66      -7.3963      1.00000
     67      -7.3581      1.00000
     68      -7.1988      1.00000
     69      -7.1363      1.00000
     70      -7.0999      1.00000
     71      -7.0373      1.00000
     72      -6.7432      1.00000
     73      -6.6876      1.00000
     74      -6.6522      1.00000
     75      -6.6174      1.00000
     76      -6.6035      1.00000
     77      -6.5235      1.00000
     78      -6.4341      1.00000
     79      -6.3695      1.00000
     80      -6.3223      1.00000
     81      -6.2918      1.00000
     82      -6.2376      1.00000
     83      -6.1822      1.00000
     84      -6.1251      1.00000
     85      -6.0446      1.00000
     86      -5.9530      1.00000
     87      -5.8631      1.00000
     88      -5.8240      1.00000
     89      -5.8031      1.00000
     90      -5.7657      1.00000
     91      -5.7063      1.00000
     92      -5.6827      1.00000
     93      -5.6616      1.00000
     94      -5.6393      1.00000
     95      -5.5883      1.00000
     96      -5.5579      1.00000
     97      -5.4928      1.00000
     98      -5.3519      1.00000
     99      -5.3174      1.00000
    100      -5.2679      1.00000
    101      -5.1819      1.00000
    102      -5.1652      1.00000
    103      -5.0820      1.00000
    104      -5.0149      1.00000
    105      -4.9919      1.00000
    106      -4.9406      1.00000
    107      -4.8658      1.00000
    108      -4.8457      1.00000
    109      -4.7937      1.00000
    110      -4.7106      1.00000
    111      -4.6191      1.00000
    112      -4.5500      1.00000
    113      -4.4354      1.00000
    114      -4.3208      1.00000
    115      -4.3041      1.00000
    116      -4.1704      1.00000
    117      -4.1388      1.00000
    118      -4.0890      1.00000
    119      -4.0457      1.00000
    120      -3.9845      1.00000
    121      -3.9245      1.00000
    122      -3.9060      1.00000
    123      -3.6654      1.00000
    124      -3.6396      1.00000
    125      -3.6189      1.00000
    126      -3.6111      1.00000
    127      -3.5303      1.00000
    128      -3.4828      1.00000
    129      -3.2748      1.00000
    130      -3.2275      1.00000
    131      -3.2062      1.00000
    132      -3.0556      1.00000
    133      -2.9383      1.00000
    134      -2.7545      1.00000
    135      -2.6879      1.00000
    136      -2.6174      1.00000
    137      -2.4144      1.00000
    138      -2.3590      1.00000
    139      -2.2959      1.00000
    140      -2.2555      1.00000
    141      -2.2334      1.00000
    142      -2.2218      1.00000
    143      -2.1112      1.00000
    144      -2.1025      1.00000
    145      -0.4105      0.00000
    146      -0.2342      0.00000
    147      -0.1851      0.00000
    148      -0.1684      0.00000
    149       1.2947      0.00000
    150       1.3740      0.00000
    151       1.4527      0.00000
    152       2.0815      0.00000
    153       2.1386      0.00000
    154       2.1783      0.00000
    155       2.2430      0.00000
    156       2.4490      0.00000
    157       2.4911      0.00000
    158       2.5227      0.00000
    159       2.5500      0.00000
    160       2.8484      0.00000
    161       2.9137      0.00000
    162       3.1498      0.00000
    163       3.3607      0.00000
    164       3.4775      0.00000
    165       3.6749      0.00000
    166       3.8344      0.00000
    167       4.0337      0.00000
    168       4.1713      0.00000
    169       4.3123      0.00000
    170       4.4233      0.00000
    171       4.4681      0.00000
    172       4.5273      0.00000
    173       4.7146      0.00000
    174       4.7260      0.00000
    175       4.8093      0.00000
    176       4.8905      0.00000
    177       4.9219      0.00000
    178       4.9886      0.00000
    179       5.1809      0.00000
    180       5.2773      0.00000

 k-point     8 :       0.3333    0.5000    0.5000
  band No.  band energies     occupation 
      1     -25.0339      1.00000
      2     -24.9991      1.00000
      3     -24.9440      1.00000
      4     -24.8971      1.00000
      5     -24.8675      1.00000
      6     -24.8491      1.00000
      7     -19.8585      1.00000
      8     -19.8254      1.00000
      9     -19.8065      1.00000
     10     -19.7276      1.00000
     11     -19.7153      1.00000
     12     -19.6670      1.00000
     13     -19.2143      1.00000
     14     -19.0962      1.00000
     15     -19.0652      1.00000
     16     -19.0393      1.00000
     17     -17.2676      1.00000
     18     -17.2643      1.00000
     19     -17.1729      1.00000
     20     -16.8728      1.00000
     21     -16.8172      1.00000
     22     -16.7509      1.00000
     23     -16.7325      1.00000
     24     -16.4524      1.00000
     25     -16.4354      1.00000
     26     -16.0931      1.00000
     27     -16.0583      1.00000
     28     -16.0260      1.00000
     29     -14.8019      1.00000
     30     -14.7973      1.00000
     31     -14.7360      1.00000
     32     -13.2912      1.00000
     33     -13.2347      1.00000
     34     -13.2134      1.00000
     35     -12.3391      1.00000
     36     -12.2763      1.00000
     37     -12.2482      1.00000
     38     -11.7103      1.00000
     39     -11.5927      1.00000
     40     -11.5397      1.00000
     41     -11.5227      1.00000
     42     -11.4893      1.00000
     43     -11.4654      1.00000
     44     -10.6661      1.00000
     45     -10.6441      1.00000
     46     -10.4008      1.00000
     47      -9.5494      1.00000
     48      -9.5129      1.00000
     49      -9.4829      1.00000
     50      -9.4158      1.00000
     51      -9.2883      1.00000
     52      -9.1854      1.00000
     53      -9.1569      1.00000
     54      -8.8620      1.00000
     55      -8.8038      1.00000
     56      -8.4980      1.00000
     57      -8.3776      1.00000
     58      -8.3741      1.00000
     59      -8.3375      1.00000
     60      -8.2537      1.00000
     61      -8.2443      1.00000
     62      -7.5877      1.00000
     63      -7.5378      1.00000
     64      -7.4888      1.00000
     65      -7.4793      1.00000
     66      -7.4156      1.00000
     67      -7.3445      1.00000
     68      -7.2426      1.00000
     69      -7.1736      1.00000
     70      -6.8632      1.00000
     71      -6.8463      1.00000
     72      -6.8057      1.00000
     73      -6.7639      1.00000
     74      -6.6823      1.00000
     75      -6.6526      1.00000
     76      -6.5915      1.00000
     77      -6.5100      1.00000
     78      -6.4206      1.00000
     79      -6.3842      1.00000
     80      -6.2738      1.00000
     81      -6.2517      1.00000
     82      -6.2212      1.00000
     83      -6.1786      1.00000
     84      -6.0809      1.00000
     85      -6.0610      1.00000
     86      -6.0381      1.00000
     87      -6.0126      1.00000
     88      -5.9495      1.00000
     89      -5.9139      1.00000
     90      -5.8572      1.00000
     91      -5.8296      1.00000
     92      -5.7473      1.00000
     93      -5.6803      1.00000
     94      -5.6264      1.00000
     95      -5.5670      1.00000
     96      -5.5070      1.00000
     97      -5.4314      1.00000
     98      -5.3923      1.00000
     99      -5.2977      1.00000
    100      -5.2910      1.00000
    101      -5.1931      1.00000
    102      -5.1647      1.00000
    103      -5.1205      1.00000
    104      -4.9958      1.00000
    105      -4.9262      1.00000
    106      -4.8896      1.00000
    107      -4.8387      1.00000
    108      -4.7579      1.00000
    109      -4.7149      1.00000
    110      -4.6485      1.00000
    111      -4.6267      1.00000
    112      -4.4381      1.00000
    113      -4.4007      1.00000
    114      -4.3782      1.00000
    115      -4.2615      1.00000
    116      -4.1807      1.00000
    117      -4.1480      1.00000
    118      -4.1105      1.00000
    119      -4.0218      1.00000
    120      -3.9787      1.00000
    121      -3.9410      1.00000
    122      -3.8635      1.00000
    123      -3.7306      1.00000
    124      -3.6717      1.00000
    125      -3.6129      1.00000
    126      -3.5865      1.00000
    127      -3.5588      1.00000
    128      -3.5184      1.00000
    129      -3.4303      1.00000
    130      -3.2351      1.00000
    131      -3.1202      1.00000
    132      -3.0422      1.00000
    133      -2.9627      1.00000
    134      -2.6887      1.00000
    135      -2.6774      1.00000
    136      -2.5658      1.00000
    137      -2.4282      1.00000
    138      -2.4026      1.00000
    139      -2.3571      1.00000
    140      -2.3051      1.00000
    141      -2.2938      1.00000
    142      -2.2780      1.00000
    143      -2.1885      1.00000
    144      -2.0627      1.00000
    145      -0.3950      0.00000
    146      -0.1948      0.00000
    147      -0.1653      0.00000
    148      -0.1594      0.00000
    149       1.2735      0.00000
    150       1.2878      0.00000
    151       1.4973      0.00000
    152       2.0460      0.00000
    153       2.1089      0.00000
    154       2.2318      0.00000
    155       2.4376      0.00000
    156       2.4736      0.00000
    157       2.5068      0.00000
    158       2.5203      0.00000
    159       2.6409      0.00000
    160       2.8988      0.00000
    161       3.0074      0.00000
    162       3.1943      0.00000
    163       3.2182      0.00000
    164       3.2998      0.00000
    165       3.4992      0.00000
    166       3.7966      0.00000
    167       3.9025      0.00000
    168       4.0008      0.00000
    169       4.1893      0.00000
    170       4.2561      0.00000
    171       4.3233      0.00000
    172       4.4610      0.00000
    173       4.5081      0.00000
    174       4.6600      0.00000
    175       4.7749      0.00000
    176       4.9013      0.00000
    177       5.1099      0.00000
    178       5.2401      0.00000
    179       5.2938      0.00000
    180       5.3687      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9911      1.00000
      2     -24.9323      1.00000
      3     -24.8908      1.00000
      4     -24.8376      1.00000
      5     -24.8131      1.00000
      6     -24.7949      1.00000
      7     -19.8012      1.00000
      8     -19.7682      1.00000
      9     -19.7178      1.00000
     10     -19.6760      1.00000
     11     -19.6382      1.00000
     12     -19.5727      1.00000
     13     -19.0790      1.00000
     14     -19.0346      1.00000
     15     -19.0180      1.00000
     16     -18.2527      1.00000
     17     -17.2317      1.00000
     18     -17.1728      1.00000
     19     -17.1650      1.00000
     20     -16.6783      1.00000
     21     -16.6142      1.00000
     22     -16.5096      1.00000
     23     -16.5057      1.00000
     24     -16.2109      1.00000
     25     -16.1952      1.00000
     26     -16.0600      1.00000
     27     -16.0331      1.00000
     28     -16.0306      1.00000
     29     -14.7669      1.00000
     30     -14.7011      1.00000
     31     -14.6983      1.00000
     32     -13.2432      1.00000
     33     -13.2393      1.00000
     34     -13.1230      1.00000
     35     -12.2365      1.00000
     36     -12.1853      1.00000
     37     -12.1692      1.00000
     38     -11.5328      1.00000
     39     -11.5298      1.00000
     40     -11.4805      1.00000
     41     -11.4653      1.00000
     42     -11.4547      1.00000
     43     -11.3499      1.00000
     44     -10.6636      1.00000
     45     -10.3115      1.00000
     46     -10.2955      1.00000
     47      -9.6968      1.00000
     48      -9.3558      1.00000
     49      -9.3422      1.00000
     50      -9.2205      1.00000
     51      -9.2164      1.00000
     52      -9.0175      1.00000
     53      -8.9444      1.00000
     54      -8.9390      1.00000
     55      -8.6663      1.00000
     56      -8.5076      1.00000
     57      -8.3822      1.00000
     58      -8.3749      1.00000
     59      -8.2867      1.00000
     60      -8.2603      1.00000
     61      -8.1795      1.00000
     62      -7.5889      1.00000
     63      -7.2480      1.00000
     64      -7.2313      1.00000
     65      -7.0218      1.00000
     66      -6.9785      1.00000
     67      -6.9575      1.00000
     68      -6.8533      1.00000
     69      -6.8330      1.00000
     70      -6.5328      1.00000
     71      -6.4930      1.00000
     72      -6.2120      1.00000
     73      -6.1799      1.00000
     74      -6.1410      1.00000
     75      -6.0736      1.00000
     76      -5.9651      1.00000
     77      -5.8656      1.00000
     78      -5.7825      1.00000
     79      -5.7583      1.00000
     80      -5.7526      1.00000
     81      -5.7468      1.00000
     82      -5.6905      1.00000
     83      -5.5935      1.00000
     84      -5.5827      1.00000
     85      -5.5572      1.00000
     86      -5.4078      1.00000
     87      -5.3637      1.00000
     88      -5.3058      1.00000
     89      -5.2389      1.00000
     90      -5.2352      1.00000
     91      -5.0789      1.00000
     92      -5.0530      1.00000
     93      -5.0003      1.00000
     94      -4.9758      1.00000
     95      -4.9648      1.00000
     96      -4.9338      1.00000
     97      -4.9083      1.00000
     98      -4.8927      1.00000
     99      -4.7444      1.00000
    100      -4.6484      1.00000
    101      -4.5730      1.00000
    102      -4.4237      1.00000
    103      -4.3858      1.00000
    104      -4.3566      1.00000
    105      -4.3279      1.00000
    106      -4.1545      1.00000
    107      -4.0358      1.00000
    108      -3.9252      1.00000
    109      -3.8836      1.00000
    110      -3.6884      1.00000
    111      -3.5498      1.00000
    112      -3.4391      1.00000
    113      -2.9189      1.00000
    114      -2.7865      1.00000
    115      -2.7164      1.00000
    116      -1.7618      1.00000
    117      -1.7348      1.00000
    118      -1.6625      1.00000
    119      -1.6567      1.00000
    120      -1.5516      0.48905
    121      -1.5256      0.00008
    122      -1.4324      0.00000
    123      -1.3833      0.00000
    124      -1.2980      0.00000
    125      -1.1770      0.00000
    126      -1.1637      0.00000
    127      -1.1166      0.00000
    128      -1.0223      0.00000
    129      -0.9983      0.00000
    130      -0.9685      0.00000
    131      -0.9386      0.00000
    132      -0.3510      0.00000
    133      -0.2465      0.00000
    134      -0.2067      0.00000
    135      -0.1878      0.00000
    136      -0.1772      0.00000
    137      -0.1659      0.00000
    138       0.0428      0.00000
    139       0.1270      0.00000
    140       0.1326      0.00000
    141       0.1664      0.00000
    142       0.2295      0.00000
    143       0.3228      0.00000
    144       0.3409      0.00000
    145       0.3714      0.00000
    146       0.4057      0.00000
    147       0.4838      0.00000
    148       1.0314      0.00000
    149       1.5711      0.00000
    150       1.6687      0.00000
    151       1.6967      0.00000
    152       2.2937      0.00000
    153       2.3321      0.00000
    154       2.4033      0.00000
    155       2.4147      0.00000
    156       2.5420      0.00000
    157       2.6117      0.00000
    158       2.6270      0.00000
    159       3.0843      0.00000
    160       3.1971      0.00000
    161       3.2214      0.00000
    162       3.2714      0.00000
    163       3.4921      0.00000
    164       3.7299      0.00000
    165       4.0641      0.00000
    166       4.1034      0.00000
    167       4.1922      0.00000
    168       4.2400      0.00000
    169       4.5174      0.00000
    170       4.6292      0.00000
    171       4.6723      0.00000
    172       4.8118      0.00000
    173       4.9045      0.00000
    174       4.9280      0.00000
    175       5.0503      0.00000
    176       5.1178      0.00000
    177       5.1549      0.00000
    178       5.2518      0.00000
    179       5.3689      0.00000
    180       5.4226      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9792      1.00000
      2     -24.9445      1.00000
      3     -24.8823      1.00000
      4     -24.8397      1.00000
      5     -24.8242      1.00000
      6     -24.7901      1.00000
      7     -19.7903      1.00000
      8     -19.7645      1.00000
      9     -19.7324      1.00000
     10     -19.6652      1.00000
     11     -19.6421      1.00000
     12     -19.5936      1.00000
     13     -19.0750      1.00000
     14     -19.0302      1.00000
     15     -19.0218      1.00000
     16     -18.2516      1.00000
     17     -17.2217      1.00000
     18     -17.1734      1.00000
     19     -17.1546      1.00000
     20     -16.6724      1.00000
     21     -16.5900      1.00000
     22     -16.5337      1.00000
     23     -16.5279      1.00000
     24     -16.2452      1.00000
     25     -16.1929      1.00000
     26     -16.0588      1.00000
     27     -16.0120      1.00000
     28     -15.9794      1.00000
     29     -14.7521      1.00000
     30     -14.7116      1.00000
     31     -14.6996      1.00000
     32     -13.2268      1.00000
     33     -13.2168      1.00000
     34     -13.1558      1.00000
     35     -12.2793      1.00000
     36     -12.2217      1.00000
     37     -12.2130      1.00000
     38     -11.5490      1.00000
     39     -11.5149      1.00000
     40     -11.4903      1.00000
     41     -11.4691      1.00000
     42     -11.4458      1.00000
     43     -11.3869      1.00000
     44     -10.5995      1.00000
     45     -10.4105      1.00000
     46     -10.3501      1.00000
     47      -9.5047      1.00000
     48      -9.3823      1.00000
     49      -9.3262      1.00000
     50      -9.2501      1.00000
     51      -9.2129      1.00000
     52      -9.0387      1.00000
     53      -8.9299      1.00000
     54      -8.9132      1.00000
     55      -8.7344      1.00000
     56      -8.4705      1.00000
     57      -8.3500      1.00000
     58      -8.3481      1.00000
     59      -8.2760      1.00000
     60      -8.2396      1.00000
     61      -8.1984      1.00000
     62      -7.4785      1.00000
     63      -7.3560      1.00000
     64      -7.3107      1.00000
     65      -7.1184      1.00000
     66      -6.8843      1.00000
     67      -6.8672      1.00000
     68      -6.6510      1.00000
     69      -6.5884      1.00000
     70      -6.4337      1.00000
     71      -6.3580      1.00000
     72      -6.2412      1.00000
     73      -6.2097      1.00000
     74      -6.1435      1.00000
     75      -6.1283      1.00000
     76      -6.0097      1.00000
     77      -5.8766      1.00000
     78      -5.8345      1.00000
     79      -5.8186      1.00000
     80      -5.7988      1.00000
     81      -5.7644      1.00000
     82      -5.7360      1.00000
     83      -5.6125      1.00000
     84      -5.5869      1.00000
     85      -5.5481      1.00000
     86      -5.4809      1.00000
     87      -5.4582      1.00000
     88      -5.4245      1.00000
     89      -5.3951      1.00000
     90      -5.3377      1.00000
     91      -5.2628      1.00000
     92      -5.2211      1.00000
     93      -5.1504      1.00000
     94      -4.9349      1.00000
     95      -4.8753      1.00000
     96      -4.8493      1.00000
     97      -4.8228      1.00000
     98      -4.7746      1.00000
     99      -4.7241      1.00000
    100      -4.6075      1.00000
    101      -4.5402      1.00000
    102      -4.3893      1.00000
    103      -4.3412      1.00000
    104      -4.2340      1.00000
    105      -4.1830      1.00000
    106      -4.1341      1.00000
    107      -3.9377      1.00000
    108      -3.9128      1.00000
    109      -3.8693      1.00000
    110      -3.7086      1.00000
    111      -3.6002      1.00000
    112      -3.4894      1.00000
    113      -2.8930      1.00000
    114      -2.8185      1.00000
    115      -2.7623      1.00000
    116      -1.8915      1.00000
    117      -1.8289      1.00000
    118      -1.7557      1.00000
    119      -1.7345      1.00000
    120      -1.6342      1.00000
    121      -1.4276      0.00000
    122      -1.3609      0.00000
    123      -1.3277      0.00000
    124      -1.2407      0.00000
    125      -1.1896      0.00000
    126      -1.1677      0.00000
    127      -1.1295      0.00000
    128      -1.0700      0.00000
    129      -1.0524      0.00000
    130      -0.8848      0.00000
    131      -0.8159      0.00000
    132      -0.3564      0.00000
    133      -0.2572      0.00000
    134      -0.2179      0.00000
    135      -0.2056      0.00000
    136      -0.1241      0.00000
    137      -0.0822      0.00000
    138       0.0014      0.00000
    139       0.0751      0.00000
    140       0.1176      0.00000
    141       0.1420      0.00000
    142       0.1907      0.00000
    143       0.2811      0.00000
    144       0.3629      0.00000
    145       0.4185      0.00000
    146       0.4418      0.00000
    147       0.5308      0.00000
    148       1.0535      0.00000
    149       1.5778      0.00000
    150       1.6164      0.00000
    151       1.6611      0.00000
    152       2.2572      0.00000
    153       2.3126      0.00000
    154       2.3342      0.00000
    155       2.5542      0.00000
    156       2.5912      0.00000
    157       2.6016      0.00000
    158       2.6282      0.00000
    159       3.1355      0.00000
    160       3.2499      0.00000
    161       3.3238      0.00000
    162       3.4351      0.00000
    163       3.5358      0.00000
    164       3.5983      0.00000
    165       3.7075      0.00000
    166       3.8610      0.00000
    167       4.1384      0.00000
    168       4.2660      0.00000
    169       4.3496      0.00000
    170       4.4480      0.00000
    171       4.5357      0.00000
    172       4.6684      0.00000
    173       4.7337      0.00000
    174       4.8845      0.00000
    175       4.9859      0.00000
    176       5.0912      0.00000
    177       5.2170      0.00000
    178       5.3582      0.00000
    179       5.4579      0.00000
    180       5.5633      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.9906      1.00000
      2     -24.9335      1.00000
      3     -24.8910      1.00000
      4     -24.8345      1.00000
      5     -24.8151      1.00000
      6     -24.7951      1.00000
      7     -19.7978      1.00000
      8     -19.7674      1.00000
      9     -19.7339      1.00000
     10     -19.6676      1.00000
     11     -19.6270      1.00000
     12     -19.5800      1.00000
     13     -19.0763      1.00000
     14     -19.0301      1.00000
     15     -19.0261      1.00000
     16     -18.2527      1.00000
     17     -17.2143      1.00000
     18     -17.1859      1.00000
     19     -17.1687      1.00000
     20     -16.6682      1.00000
     21     -16.6212      1.00000
     22     -16.5136      1.00000
     23     -16.5038      1.00000
     24     -16.2088      1.00000
     25     -16.1945      1.00000
     26     -16.0622      1.00000
     27     -16.0389      1.00000
     28     -16.0297      1.00000
     29     -14.7452      1.00000
     30     -14.7191      1.00000
     31     -14.6962      1.00000
     32     -13.2451      1.00000
     33     -13.2094      1.00000
     34     -13.1597      1.00000
     35     -12.2358      1.00000
     36     -12.1817      1.00000
     37     -12.1755      1.00000
     38     -11.5165      1.00000
     39     -11.4921      1.00000
     40     -11.4809      1.00000
     41     -11.4651      1.00000
     42     -11.4505      1.00000
     43     -11.3941      1.00000
     44     -10.5756      1.00000
     45     -10.4750      1.00000
     46     -10.3024      1.00000
     47      -9.4757      1.00000
     48      -9.4235      1.00000
     49      -9.3615      1.00000
     50      -9.2285      1.00000
     51      -9.1897      1.00000
     52      -9.0933      1.00000
     53      -9.0079      1.00000
     54      -8.8457      1.00000
     55      -8.7322      1.00000
     56      -8.5072      1.00000
     57      -8.3835      1.00000
     58      -8.3731      1.00000
     59      -8.2803      1.00000
     60      -8.2294      1.00000
     61      -8.2143      1.00000
     62      -7.4363      1.00000
     63      -7.2798      1.00000
     64      -7.2199      1.00000
     65      -7.1409      1.00000
     66      -7.0448      1.00000
     67      -6.9523      1.00000
     68      -6.8986      1.00000
     69      -6.7057      1.00000
     70      -6.5403      1.00000
     71      -6.4863      1.00000
     72      -6.2214      1.00000
     73      -6.1805      1.00000
     74      -6.1562      1.00000
     75      -5.9927      1.00000
     76      -5.9265      1.00000
     77      -5.8808      1.00000
     78      -5.8486      1.00000
     79      -5.8112      1.00000
     80      -5.7780      1.00000
     81      -5.7383      1.00000
     82      -5.7310      1.00000
     83      -5.5609      1.00000
     84      -5.5396      1.00000
     85      -5.5163      1.00000
     86      -5.4137      1.00000
     87      -5.3985      1.00000
     88      -5.2848      1.00000
     89      -5.2290      1.00000
     90      -5.2009      1.00000
     91      -5.1059      1.00000
     92      -5.0647      1.00000
     93      -5.0032      1.00000
     94      -4.9821      1.00000
     95      -4.9533      1.00000
     96      -4.9406      1.00000
     97      -4.9124      1.00000
     98      -4.8745      1.00000
     99      -4.7410      1.00000
    100      -4.6671      1.00000
    101      -4.6041      1.00000
    102      -4.4581      1.00000
    103      -4.3752      1.00000
    104      -4.3279      1.00000
    105      -4.3163      1.00000
    106      -4.2342      1.00000
    107      -4.0006      1.00000
    108      -3.8907      1.00000
    109      -3.7498      1.00000
    110      -3.6975      1.00000
    111      -3.5769      1.00000
    112      -3.4924      1.00000
    113      -2.8693      1.00000
    114      -2.8338      1.00000
    115      -2.7710      1.00000
    116      -1.7225      1.00000
    117      -1.6942      1.00000
    118      -1.6734      1.00000
    119      -1.6574      1.00000
    120      -1.6276      1.00000
    121      -1.5295      0.00081
    122      -1.3966      0.00000
    123      -1.3296      0.00000
    124      -1.2538      0.00000
    125      -1.2260      0.00000
    126      -1.1674      0.00000
    127      -1.1305      0.00000
    128      -1.0329      0.00000
    129      -0.9935      0.00000
    130      -0.9696      0.00000
    131      -0.9580      0.00000
    132      -0.3556      0.00000
    133      -0.2450      0.00000
    134      -0.2062      0.00000
    135      -0.1979      0.00000
    136      -0.1688      0.00000
    137      -0.1510      0.00000
    138       0.0549      0.00000
    139       0.1137      0.00000
    140       0.1356      0.00000
    141       0.1743      0.00000
    142       0.2055      0.00000
    143       0.3293      0.00000
    144       0.3415      0.00000
    145       0.3645      0.00000
    146       0.4228      0.00000
    147       0.4698      0.00000
    148       1.0303      0.00000
    149       1.5959      0.00000
    150       1.6449      0.00000
    151       1.7001      0.00000
    152       2.3137      0.00000
    153       2.3756      0.00000
    154       2.3817      0.00000
    155       2.5034      0.00000
    156       2.5577      0.00000
    157       2.6026      0.00000
    158       2.6166      0.00000
    159       2.7156      0.00000
    160       3.0827      0.00000
    161       3.1400      0.00000
    162       3.6131      0.00000
    163       3.7265      0.00000
    164       3.7827      0.00000
    165       3.9968      0.00000
    166       4.1421      0.00000
    167       4.2278      0.00000
    168       4.3612      0.00000
    169       4.5403      0.00000
    170       4.6177      0.00000
    171       4.6938      0.00000
    172       4.8033      0.00000
    173       4.8646      0.00000
    174       4.9209      0.00000
    175       4.9984      0.00000
    176       5.0548      0.00000
    177       5.1434      0.00000
    178       5.2368      0.00000
    179       5.2725      0.00000
    180       5.3638      0.00000

 k-point     4 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.9791      1.00000
      2     -24.9445      1.00000
      3     -24.8833      1.00000
      4     -24.8374      1.00000
      5     -24.8253      1.00000
      6     -24.7903      1.00000
      7     -19.7886      1.00000
      8     -19.7672      1.00000
      9     -19.7330      1.00000
     10     -19.6610      1.00000
     11     -19.6443      1.00000
     12     -19.5938      1.00000
     13     -19.0731      1.00000
     14     -19.0354      1.00000
     15     -19.0190      1.00000
     16     -18.2516      1.00000
     17     -17.2068      1.00000
     18     -17.1929      1.00000
     19     -17.1494      1.00000
     20     -16.6746      1.00000
     21     -16.5877      1.00000
     22     -16.5328      1.00000
     23     -16.5273      1.00000
     24     -16.2458      1.00000
     25     -16.1970      1.00000
     26     -16.0559      1.00000
     27     -16.0198      1.00000
     28     -15.9728      1.00000
     29     -14.7403      1.00000
     30     -14.7214      1.00000
     31     -14.6997      1.00000
     32     -13.2274      1.00000
     33     -13.2067      1.00000
     34     -13.1684      1.00000
     35     -12.2799      1.00000
     36     -12.2318      1.00000
     37     -12.2012      1.00000
     38     -11.5584      1.00000
     39     -11.5119      1.00000
     40     -11.4859      1.00000
     41     -11.4509      1.00000
     42     -11.4370      1.00000
     43     -11.4089      1.00000
     44     -10.5624      1.00000
     45     -10.4467      1.00000
     46     -10.3685      1.00000
     47      -9.4517      1.00000
     48      -9.3863      1.00000
     49      -9.3249      1.00000
     50      -9.2796      1.00000
     51      -9.2294      1.00000
     52      -9.0245      1.00000
     53      -8.9502      1.00000
     54      -8.8648      1.00000
     55      -8.7694      1.00000
     56      -8.4688      1.00000
     57      -8.3502      1.00000
     58      -8.3442      1.00000
     59      -8.2688      1.00000
     60      -8.2448      1.00000
     61      -8.2039      1.00000
     62      -7.4607      1.00000
     63      -7.3563      1.00000
     64      -7.2738      1.00000
     65      -7.1927      1.00000
     66      -6.8999      1.00000
     67      -6.8674      1.00000
     68      -6.6239      1.00000
     69      -6.5573      1.00000
     70      -6.4481      1.00000
     71      -6.3637      1.00000
     72      -6.2337      1.00000
     73      -6.2108      1.00000
     74      -6.1481      1.00000
     75      -6.1014      1.00000
     76      -6.0183      1.00000
     77      -5.8848      1.00000
     78      -5.8379      1.00000
     79      -5.8170      1.00000
     80      -5.8062      1.00000
     81      -5.7569      1.00000
     82      -5.7247      1.00000
     83      -5.6159      1.00000
     84      -5.5905      1.00000
     85      -5.5731      1.00000
     86      -5.4765      1.00000
     87      -5.4630      1.00000
     88      -5.4351      1.00000
     89      -5.3942      1.00000
     90      -5.3405      1.00000
     91      -5.2456      1.00000
     92      -5.2198      1.00000
     93      -5.1370      1.00000
     94      -4.9565      1.00000
     95      -4.8677      1.00000
     96      -4.8500      1.00000
     97      -4.8264      1.00000
     98      -4.7728      1.00000
     99      -4.6852      1.00000
    100      -4.6251      1.00000
    101      -4.5771      1.00000
    102      -4.3898      1.00000
    103      -4.3341      1.00000
    104      -4.2377      1.00000
    105      -4.1956      1.00000
    106      -4.1069      1.00000
    107      -3.9673      1.00000
    108      -3.8643      1.00000
    109      -3.8240      1.00000
    110      -3.7333      1.00000
    111      -3.6187      1.00000
    112      -3.5029      1.00000
    113      -2.8674      1.00000
    114      -2.8323      1.00000
    115      -2.7818      1.00000
    116      -1.8716      1.00000
    117      -1.8284      1.00000
    118      -1.7967      1.00000
    119      -1.7116      1.00000
    120      -1.6118      1.00000
    121      -1.4552      0.00000
    122      -1.3774      0.00000
    123      -1.3099      0.00000
    124      -1.2296      0.00000
    125      -1.1978      0.00000
    126      -1.1576      0.00000
    127      -1.1342      0.00000
    128      -1.0796      0.00000
    129      -1.0434      0.00000
    130      -0.8854      0.00000
    131      -0.8137      0.00000
    132      -0.3596      0.00000
    133      -0.2593      0.00000
    134      -0.2134      0.00000
    135      -0.2054      0.00000
    136      -0.1190      0.00000
    137      -0.0858      0.00000
    138      -0.0030      0.00000
    139       0.1003      0.00000
    140       0.1186      0.00000
    141       0.1446      0.00000
    142       0.1702      0.00000
    143       0.2817      0.00000
    144       0.3612      0.00000
    145       0.4249      0.00000
    146       0.4369      0.00000
    147       0.5231      0.00000
    148       1.0520      0.00000
    149       1.5748      0.00000
    150       1.6171      0.00000
    151       1.6647      0.00000
    152       2.2607      0.00000
    153       2.3001      0.00000
    154       2.3489      0.00000
    155       2.5628      0.00000
    156       2.5885      0.00000
    157       2.5993      0.00000
    158       2.6795      0.00000
    159       2.9861      0.00000
    160       3.1982      0.00000
    161       3.3201      0.00000
    162       3.4350      0.00000
    163       3.4823      0.00000
    164       3.6945      0.00000
    165       3.8053      0.00000
    166       3.9678      0.00000
    167       4.1375      0.00000
    168       4.3305      0.00000
    169       4.4039      0.00000
    170       4.4580      0.00000
    171       4.5589      0.00000
    172       4.5720      0.00000
    173       4.7508      0.00000
    174       4.8352      0.00000
    175       4.9969      0.00000
    176       5.0997      0.00000
    177       5.1718      0.00000
    178       5.3630      0.00000
    179       5.3984      0.00000
    180       5.4644      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.9908      1.00000
      2     -24.9323      1.00000
      3     -24.8933      1.00000
      4     -24.8306      1.00000
      5     -24.8179      1.00000
      6     -24.7950      1.00000
      7     -19.8017      1.00000
      8     -19.7536      1.00000
      9     -19.7428      1.00000
     10     -19.6751      1.00000
     11     -19.6157      1.00000
     12     -19.5848      1.00000
     13     -19.0746      1.00000
     14     -19.0397      1.00000
     15     -19.0184      1.00000
     16     -18.2528      1.00000
     17     -17.2085      1.00000
     18     -17.1964      1.00000
     19     -17.1637      1.00000
     20     -16.6598      1.00000
     21     -16.6279      1.00000
     22     -16.5122      1.00000
     23     -16.5086      1.00000
     24     -16.2137      1.00000
     25     -16.1887      1.00000
     26     -16.0623      1.00000
     27     -16.0346      1.00000
     28     -16.0336      1.00000
     29     -14.7400      1.00000
     30     -14.7211      1.00000
     31     -14.6989      1.00000
     32     -13.2425      1.00000
     33     -13.2024      1.00000
     34     -13.1704      1.00000
     35     -12.2354      1.00000
     36     -12.1879      1.00000
     37     -12.1698      1.00000
     38     -11.5048      1.00000
     39     -11.4877      1.00000
     40     -11.4847      1.00000
     41     -11.4787      1.00000
     42     -11.4408      1.00000
     43     -11.4006      1.00000
     44     -10.5818      1.00000
     45     -10.4595      1.00000
     46     -10.3158      1.00000
     47      -9.4745      1.00000
     48      -9.4192      1.00000
     49      -9.3645      1.00000
     50      -9.2470      1.00000
     51      -9.1759      1.00000
     52      -9.0795      1.00000
     53      -9.0148      1.00000
     54      -8.8229      1.00000
     55      -8.7565      1.00000
     56      -8.5060      1.00000
     57      -8.3825      1.00000
     58      -8.3758      1.00000
     59      -8.2628      1.00000
     60      -8.2566      1.00000
     61      -8.2032      1.00000
     62      -7.4364      1.00000
     63      -7.3005      1.00000
     64      -7.2359      1.00000
     65      -7.1076      1.00000
     66      -7.0255      1.00000
     67      -6.9631      1.00000
     68      -6.8877      1.00000
     69      -6.7147      1.00000
     70      -6.5749      1.00000
     71      -6.4595      1.00000
     72      -6.2083      1.00000
     73      -6.1965      1.00000
     74      -6.1539      1.00000
     75      -5.9790      1.00000
     76      -5.8953      1.00000
     77      -5.8931      1.00000
     78      -5.8550      1.00000
     79      -5.8412      1.00000
     80      -5.8078      1.00000
     81      -5.7523      1.00000
     82      -5.7101      1.00000
     83      -5.5441      1.00000
     84      -5.5407      1.00000
     85      -5.5239      1.00000
     86      -5.3889      1.00000
     87      -5.3711      1.00000
     88      -5.2939      1.00000
     89      -5.2140      1.00000
     90      -5.2118      1.00000
     91      -5.1353      1.00000
     92      -5.0469      1.00000
     93      -4.9999      1.00000
     94      -4.9933      1.00000
     95      -4.9527      1.00000
     96      -4.9416      1.00000
     97      -4.9238      1.00000
     98      -4.8709      1.00000
     99      -4.7739      1.00000
    100      -4.6489      1.00000
    101      -4.5826      1.00000
    102      -4.4680      1.00000
    103      -4.3736      1.00000
    104      -4.3426      1.00000
    105      -4.3025      1.00000
    106      -4.2308      1.00000
    107      -3.9984      1.00000
    108      -3.8856      1.00000
    109      -3.7275      1.00000
    110      -3.6757      1.00000
    111      -3.6529      1.00000
    112      -3.4758      1.00000
    113      -2.8733      1.00000
    114      -2.8593      1.00000
    115      -2.7284      1.00000
    116      -1.7425      1.00000
    117      -1.7146      1.00000
    118      -1.6674      1.00000
    119      -1.6576      1.00000
    120      -1.5824      0.99999
    121      -1.5520      0.50926
    122      -1.3990      0.00000
    123      -1.3508      0.00000
    124      -1.2414      0.00000
    125      -1.1845      0.00000
    126      -1.1655      0.00000
    127      -1.1489      0.00000
    128      -1.0397      0.00000
    129      -0.9860      0.00000
    130      -0.9701      0.00000
    131      -0.9630      0.00000
    132      -0.3583      0.00000
    133      -0.2411      0.00000
    134      -0.2223      0.00000
    135      -0.2090      0.00000
    136      -0.1591      0.00000
    137      -0.1416      0.00000
    138       0.0516      0.00000
    139       0.1335      0.00000
    140       0.1438      0.00000
    141       0.1553      0.00000
    142       0.2008      0.00000
    143       0.3213      0.00000
    144       0.3360      0.00000
    145       0.3951      0.00000
    146       0.4155      0.00000
    147       0.4618      0.00000
    148       1.0306      0.00000
    149       1.6198      0.00000
    150       1.6458      0.00000
    151       1.6706      0.00000
    152       2.3285      0.00000
    153       2.3311      0.00000
    154       2.4131      0.00000
    155       2.5539      0.00000
    156       2.5683      0.00000
    157       2.5805      0.00000
    158       2.6287      0.00000
    159       2.6449      0.00000
    160       3.0194      0.00000
    161       3.3201      0.00000
    162       3.6196      0.00000
    163       3.6681      0.00000
    164       3.7321      0.00000
    165       3.9544      0.00000
    166       4.1401      0.00000
    167       4.1690      0.00000
    168       4.3632      0.00000
    169       4.5849      0.00000
    170       4.7257      0.00000
    171       4.7967      0.00000
    172       4.8144      0.00000
    173       4.8415      0.00000
    174       4.8695      0.00000
    175       5.0141      0.00000
    176       5.0700      0.00000
    177       5.0827      0.00000
    178       5.1638      0.00000
    179       5.2464      0.00000
    180       5.3604      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.9791      1.00000
      2     -24.9446      1.00000
      3     -24.8831      1.00000
      4     -24.8371      1.00000
      5     -24.8260      1.00000
      6     -24.7901      1.00000
      7     -19.7909      1.00000
      8     -19.7620      1.00000
      9     -19.7358      1.00000
     10     -19.6648      1.00000
     11     -19.6393      1.00000
     12     -19.5952      1.00000
     13     -19.0739      1.00000
     14     -19.0322      1.00000
     15     -19.0212      1.00000
     16     -18.2517      1.00000
     17     -17.2150      1.00000
     18     -17.1843      1.00000
     19     -17.1501      1.00000
     20     -16.6684      1.00000
     21     -16.5929      1.00000
     22     -16.5334      1.00000
     23     -16.5293      1.00000
     24     -16.2451      1.00000
     25     -16.1920      1.00000
     26     -16.0668      1.00000
     27     -16.0094      1.00000
     28     -15.9760      1.00000
     29     -14.7435      1.00000
     30     -14.7198      1.00000
     31     -14.6986      1.00000
     32     -13.2248      1.00000
     33     -13.2078      1.00000
     34     -13.1692      1.00000
     35     -12.2813      1.00000
     36     -12.2228      1.00000
     37     -12.2088      1.00000
     38     -11.5602      1.00000
     39     -11.5023      1.00000
     40     -11.4949      1.00000
     41     -11.4580      1.00000
     42     -11.4340      1.00000
     43     -11.4042      1.00000
     44     -10.5654      1.00000
     45     -10.4491      1.00000
     46     -10.3627      1.00000
     47      -9.4504      1.00000
     48      -9.3871      1.00000
     49      -9.3228      1.00000
     50      -9.2813      1.00000
     51      -9.2264      1.00000
     52      -9.0293      1.00000
     53      -8.9517      1.00000
     54      -8.8689      1.00000
     55      -8.7629      1.00000
     56      -8.4695      1.00000
     57      -8.3484      1.00000
     58      -8.3466      1.00000
     59      -8.2752      1.00000
     60      -8.2341      1.00000
     61      -8.2069      1.00000
     62      -7.4574      1.00000
     63      -7.3600      1.00000
     64      -7.2753      1.00000
     65      -7.1973      1.00000
     66      -6.9007      1.00000
     67      -6.8662      1.00000
     68      -6.6160      1.00000
     69      -6.5434      1.00000
     70      -6.4482      1.00000
     71      -6.3746      1.00000
     72      -6.2535      1.00000
     73      -6.2033      1.00000
     74      -6.1453      1.00000
     75      -6.0972      1.00000
     76      -6.0124      1.00000
     77      -5.8884      1.00000
     78      -5.8453      1.00000
     79      -5.8202      1.00000
     80      -5.7958      1.00000
     81      -5.7691      1.00000
     82      -5.7206      1.00000
     83      -5.6238      1.00000
     84      -5.5850      1.00000
     85      -5.5391      1.00000
     86      -5.4894      1.00000
     87      -5.4748      1.00000
     88      -5.4351      1.00000
     89      -5.4087      1.00000
     90      -5.3355      1.00000
     91      -5.2545      1.00000
     92      -5.1982      1.00000
     93      -5.1481      1.00000
     94      -4.9332      1.00000
     95      -4.8854      1.00000
     96      -4.8418      1.00000
     97      -4.8216      1.00000
     98      -4.7873      1.00000
     99      -4.7171      1.00000
    100      -4.6056      1.00000
    101      -4.5336      1.00000
    102      -4.3875      1.00000
    103      -4.3522      1.00000
    104      -4.2381      1.00000
    105      -4.2139      1.00000
    106      -4.1137      1.00000
    107      -3.9506      1.00000
    108      -3.8739      1.00000
    109      -3.8303      1.00000
    110      -3.7274      1.00000
    111      -3.6145      1.00000
    112      -3.4983      1.00000
    113      -2.8831      1.00000
    114      -2.8366      1.00000
    115      -2.7643      1.00000
    116      -1.8842      1.00000
    117      -1.8280      1.00000
    118      -1.7734      1.00000
    119      -1.7216      1.00000
    120      -1.6368      1.00000
    121      -1.4309      0.00000
    122      -1.3558      0.00000
    123      -1.3041      0.00000
    124      -1.2341      0.00000
    125      -1.2027      0.00000
    126      -1.1810      0.00000
    127      -1.1256      0.00000
    128      -1.0753      0.00000
    129      -1.0454      0.00000
    130      -0.8906      0.00000
    131      -0.8143      0.00000
    132      -0.3578      0.00000
    133      -0.2562      0.00000
    134      -0.2219      0.00000
    135      -0.2052      0.00000
    136      -0.1299      0.00000
    137      -0.0715      0.00000
    138       0.0011      0.00000
    139       0.0733      0.00000
    140       0.1169      0.00000
    141       0.1466      0.00000
    142       0.1846      0.00000
    143       0.2834      0.00000
    144       0.3608      0.00000
    145       0.4264      0.00000
    146       0.4359      0.00000
    147       0.5321      0.00000
    148       1.0527      0.00000
    149       1.5654      0.00000
    150       1.6223      0.00000
    151       1.6673      0.00000
    152       2.2556      0.00000
    153       2.3108      0.00000
    154       2.3377      0.00000
    155       2.5623      0.00000
    156       2.5866      0.00000
    157       2.6035      0.00000
    158       2.6966      0.00000
    159       2.9709      0.00000
    160       3.1659      0.00000
    161       3.2896      0.00000
    162       3.4767      0.00000
    163       3.6099      0.00000
    164       3.7101      0.00000
    165       3.7734      0.00000
    166       3.8602      0.00000
    167       4.1331      0.00000
    168       4.2607      0.00000
    169       4.3731      0.00000
    170       4.5038      0.00000
    171       4.5252      0.00000
    172       4.6524      0.00000
    173       4.7098      0.00000
    174       4.9273      0.00000
    175       4.9563      0.00000
    176       5.0944      0.00000
    177       5.1860      0.00000
    178       5.3444      0.00000
    179       5.4132      0.00000
    180       5.4751      0.00000

 k-point     7 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.9906      1.00000
      2     -24.9333      1.00000
      3     -24.8913      1.00000
      4     -24.8337      1.00000
      5     -24.8159      1.00000
      6     -24.7949      1.00000
      7     -19.7984      1.00000
      8     -19.7653      1.00000
      9     -19.7363      1.00000
     10     -19.6660      1.00000
     11     -19.6279      1.00000
     12     -19.5799      1.00000
     13     -19.0763      1.00000
     14     -19.0289      1.00000
     15     -19.0273      1.00000
     16     -18.2527      1.00000
     17     -17.2146      1.00000
     18     -17.1845      1.00000
     19     -17.1698      1.00000
     20     -16.6680      1.00000
     21     -16.6216      1.00000
     22     -16.5123      1.00000
     23     -16.5047      1.00000
     24     -16.2089      1.00000
     25     -16.1944      1.00000
     26     -16.0624      1.00000
     27     -16.0388      1.00000
     28     -16.0296      1.00000
     29     -14.7454      1.00000
     30     -14.7180      1.00000
     31     -14.6969      1.00000
     32     -13.2455      1.00000
     33     -13.2083      1.00000
     34     -13.1605      1.00000
     35     -12.2358      1.00000
     36     -12.1814      1.00000
     37     -12.1757      1.00000
     38     -11.5171      1.00000
     39     -11.4920      1.00000
     40     -11.4796      1.00000
     41     -11.4659      1.00000
     42     -11.4498      1.00000
     43     -11.3948      1.00000
     44     -10.5758      1.00000
     45     -10.4739      1.00000
     46     -10.3035      1.00000
     47      -9.4760      1.00000
     48      -9.4240      1.00000
     49      -9.3599      1.00000
     50      -9.2303      1.00000
     51      -9.1888      1.00000
     52      -9.0930      1.00000
     53      -9.0077      1.00000
     54      -8.8449      1.00000
     55      -8.7332      1.00000
     56      -8.5072      1.00000
     57      -8.3835      1.00000
     58      -8.3730      1.00000
     59      -8.2803      1.00000
     60      -8.2293      1.00000
     61      -8.2144      1.00000
     62      -7.4369      1.00000
     63      -7.2801      1.00000
     64      -7.2196      1.00000
     65      -7.1404      1.00000
     66      -7.0450      1.00000
     67      -6.9525      1.00000
     68      -6.8983      1.00000
     69      -6.7042      1.00000
     70      -6.5426      1.00000
     71      -6.4853      1.00000
     72      -6.2214      1.00000
     73      -6.1793      1.00000
     74      -6.1574      1.00000
     75      -5.9912      1.00000
     76      -5.9280      1.00000
     77      -5.8827      1.00000
     78      -5.8498      1.00000
     79      -5.8109      1.00000
     80      -5.7738      1.00000
     81      -5.7437      1.00000
     82      -5.7253      1.00000
     83      -5.5612      1.00000
     84      -5.5403      1.00000
     85      -5.5164      1.00000
     86      -5.4157      1.00000
     87      -5.3975      1.00000
     88      -5.2859      1.00000
     89      -5.2276      1.00000
     90      -5.2000      1.00000
     91      -5.1059      1.00000
     92      -5.0656      1.00000
     93      -5.0050      1.00000
     94      -4.9805      1.00000
     95      -4.9526      1.00000
     96      -4.9411      1.00000
     97      -4.9130      1.00000
     98      -4.8740      1.00000
     99      -4.7414      1.00000
    100      -4.6669      1.00000
    101      -4.6036      1.00000
    102      -4.4602      1.00000
    103      -4.3691      1.00000
    104      -4.3320      1.00000
    105      -4.3172      1.00000
    106      -4.2330      1.00000
    107      -4.0008      1.00000
    108      -3.8901      1.00000
    109      -3.7489      1.00000
    110      -3.7001      1.00000
    111      -3.5757      1.00000
    112      -3.4923      1.00000
    113      -2.8694      1.00000
    114      -2.8340      1.00000
    115      -2.7709      1.00000
    116      -1.7230      1.00000
    117      -1.6955      1.00000
    118      -1.6718      1.00000
    119      -1.6565      1.00000
    120      -1.6285      1.00000
    121      -1.5295      0.00080
    122      -1.3953      0.00000
    123      -1.3304      0.00000
    124      -1.2547      0.00000
    125      -1.2265      0.00000
    126      -1.1676      0.00000
    127      -1.1287      0.00000
    128      -1.0335      0.00000
    129      -0.9923      0.00000
    130      -0.9725      0.00000
    131      -0.9566      0.00000
    132      -0.3554      0.00000
    133      -0.2453      0.00000
    134      -0.2071      0.00000
    135      -0.1958      0.00000
    136      -0.1677      0.00000
    137      -0.1530      0.00000
    138       0.0544      0.00000
    139       0.1149      0.00000
    140       0.1347      0.00000
    141       0.1740      0.00000
    142       0.2060      0.00000
    143       0.3312      0.00000
    144       0.3389      0.00000
    145       0.3630      0.00000
    146       0.4263      0.00000
    147       0.4682      0.00000
    148       1.0303      0.00000
    149       1.5956      0.00000
    150       1.6458      0.00000
    151       1.6996      0.00000
    152       2.3142      0.00000
    153       2.3765      0.00000
    154       2.3803      0.00000
    155       2.5027      0.00000
    156       2.5577      0.00000
    157       2.6024      0.00000
    158       2.6171      0.00000
    159       2.7165      0.00000
    160       3.0815      0.00000
    161       3.1401      0.00000
    162       3.6123      0.00000
    163       3.7257      0.00000
    164       3.7866      0.00000
    165       3.9949      0.00000
    166       4.1451      0.00000
    167       4.2303      0.00000
    168       4.3565      0.00000
    169       4.5407      0.00000
    170       4.6138      0.00000
    171       4.6909      0.00000
    172       4.8067      0.00000
    173       4.8686      0.00000
    174       4.9196      0.00000
    175       5.0009      0.00000
    176       5.0553      0.00000
    177       5.1290      0.00000
    178       5.2512      0.00000
    179       5.2666      0.00000
    180       5.3799      0.00000

 k-point     8 :       0.3333    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.9791      1.00000
      2     -24.9449      1.00000
      3     -24.8816      1.00000
      4     -24.8370      1.00000
      5     -24.8282      1.00000
      6     -24.7891      1.00000
      7     -19.7875      1.00000
      8     -19.7654      1.00000
      9     -19.7372      1.00000
     10     -19.6584      1.00000
     11     -19.6440      1.00000
     12     -19.5960      1.00000
     13     -19.0749      1.00000
     14     -19.0352      1.00000
     15     -19.0162      1.00000
     16     -18.2515      1.00000
     17     -17.2191      1.00000
     18     -17.2068      1.00000
     19     -17.1238      1.00000
     20     -16.6678      1.00000
     21     -16.5934      1.00000
     22     -16.5351      1.00000
     23     -16.5288      1.00000
     24     -16.2325      1.00000
     25     -16.2011      1.00000
     26     -16.0634      1.00000
     27     -16.0227      1.00000
     28     -15.9671      1.00000
     29     -14.7475      1.00000
     30     -14.7370      1.00000
     31     -14.6812      1.00000
     32     -13.2434      1.00000
     33     -13.1836      1.00000
     34     -13.1679      1.00000
     35     -12.2814      1.00000
     36     -12.2238      1.00000
     37     -12.2016      1.00000
     38     -11.6033      1.00000
     39     -11.5356      1.00000
     40     -11.4582      1.00000
     41     -11.4404      1.00000
     42     -11.4225      1.00000
     43     -11.4087      1.00000
     44     -10.5542      1.00000
     45     -10.5305      1.00000
     46     -10.2661      1.00000
     47      -9.4252      1.00000
     48      -9.4011      1.00000
     49      -9.3680      1.00000
     50      -9.2116      1.00000
     51      -9.1786      1.00000
     52      -9.1086      1.00000
     53      -9.0894      1.00000
     54      -8.7926      1.00000
     55      -8.7405      1.00000
     56      -8.4707      1.00000
     57      -8.3496      1.00000
     58      -8.3454      1.00000
     59      -8.2949      1.00000
     60      -8.2149      1.00000
     61      -8.2038      1.00000
     62      -7.4088      1.00000
     63      -7.3512      1.00000
     64      -7.1839      1.00000
     65      -7.1693      1.00000
     66      -7.0248      1.00000
     67      -6.9846      1.00000
     68      -6.5842      1.00000
     69      -6.5175      1.00000
     70      -6.4811      1.00000
     71      -6.3142      1.00000
     72      -6.2949      1.00000
     73      -6.2245      1.00000
     74      -6.1593      1.00000
     75      -6.0076      1.00000
     76      -5.9863      1.00000
     77      -5.9062      1.00000
     78      -5.8793      1.00000
     79      -5.8309      1.00000
     80      -5.7991      1.00000
     81      -5.7419      1.00000
     82      -5.7237      1.00000
     83      -5.6517      1.00000
     84      -5.5745      1.00000
     85      -5.5249      1.00000
     86      -5.5054      1.00000
     87      -5.4837      1.00000
     88      -5.4496      1.00000
     89      -5.3775      1.00000
     90      -5.3576      1.00000
     91      -5.2230      1.00000
     92      -5.1648      1.00000
     93      -5.1495      1.00000
     94      -4.9672      1.00000
     95      -4.8803      1.00000
     96      -4.8350      1.00000
     97      -4.8228      1.00000
     98      -4.7385      1.00000
     99      -4.7036      1.00000
    100      -4.6290      1.00000
    101      -4.5706      1.00000
    102      -4.3835      1.00000
    103      -4.3577      1.00000
    104      -4.2520      1.00000
    105      -4.1795      1.00000
    106      -4.1567      1.00000
    107      -3.9461      1.00000
    108      -3.9173      1.00000
    109      -3.7962      1.00000
    110      -3.7653      1.00000
    111      -3.5896      1.00000
    112      -3.4928      1.00000
    113      -2.8475      1.00000
    114      -2.8195      1.00000
    115      -2.7771      1.00000
    116      -1.8722      1.00000
    117      -1.8313      1.00000
    118      -1.8265      1.00000
    119      -1.7058      1.00000
    120      -1.6148      1.00000
    121      -1.4310      0.00000
    122      -1.3676      0.00000
    123      -1.3088      0.00000
    124      -1.2282      0.00000
    125      -1.1956      0.00000
    126      -1.1732      0.00000
    127      -1.1419      0.00000
    128      -1.0691      0.00000
    129      -1.0408      0.00000
    130      -0.9019      0.00000
    131      -0.8089      0.00000
    132      -0.3553      0.00000
    133      -0.2575      0.00000
    134      -0.2252      0.00000
    135      -0.1997      0.00000
    136      -0.1144      0.00000
    137      -0.0921      0.00000
    138       0.0001      0.00000
    139       0.0298      0.00000
    140       0.1178      0.00000
    141       0.1663      0.00000
    142       0.1867      0.00000
    143       0.2820      0.00000
    144       0.3695      0.00000
    145       0.4301      0.00000
    146       0.4414      0.00000
    147       0.5353      0.00000
    148       1.0528      0.00000
    149       1.5904      0.00000
    150       1.6218      0.00000
    151       1.6432      0.00000
    152       2.2594      0.00000
    153       2.3004      0.00000
    154       2.3399      0.00000
    155       2.5608      0.00000
    156       2.5851      0.00000
    157       2.6133      0.00000
    158       2.7603      0.00000
    159       2.8968      0.00000
    160       3.1217      0.00000
    161       3.3735      0.00000
    162       3.4385      0.00000
    163       3.5222      0.00000
    164       3.6646      0.00000
    165       3.8543      0.00000
    166       3.9943      0.00000
    167       4.1307      0.00000
    168       4.1580      0.00000
    169       4.3320      0.00000
    170       4.4501      0.00000
    171       4.5547      0.00000
    172       4.6553      0.00000
    173       4.8260      0.00000
    174       4.9095      0.00000
    175       5.0394      0.00000
    176       5.1315      0.00000
    177       5.3080      0.00000
    178       5.3757      0.00000
    179       5.3993      0.00000
    180       5.4895      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-11.176   0.001  -0.007  -0.001   0.052 -11.551   0.001  -0.006
  0.001 -11.270   0.000   0.038   0.001   0.001 -11.643   0.000
 -0.007   0.000 -11.249  -0.000  -0.007  -0.006   0.000 -11.622
 -0.001   0.038  -0.000 -11.284   0.001  -0.001   0.037  -0.000
  0.052   0.001  -0.007   0.001 -11.044   0.051   0.001  -0.006
-11.551   0.001  -0.006  -0.001   0.051 -11.889   0.001  -0.006
  0.001 -11.643   0.000   0.037   0.001   0.001 -11.977   0.000
 -0.006   0.000 -11.622  -0.000  -0.006  -0.006   0.000 -11.958
 -0.001   0.037  -0.000 -11.655   0.001  -0.001   0.036  -0.000
  0.051   0.001  -0.006   0.001 -11.423   0.049   0.001  -0.006
 -0.009   0.000   0.017  -0.000  -0.000  -0.009   0.000   0.016
 -0.017   0.000   0.030  -0.000  -0.001  -0.016   0.000   0.028
 -0.000   0.032  -0.000   0.000  -0.000  -0.000   0.031  -0.000
  0.000   0.000   0.056  -0.000  -0.001   0.000   0.000   0.055
  0.000   0.000   0.000   0.030  -0.000   0.000   0.000   0.000
 -0.000   0.044  -0.000   0.000  -0.000  -0.000   0.043  -0.000
  0.000   0.000   0.068  -0.000  -0.001   0.000   0.000   0.067
  0.000   0.000   0.000   0.043  -0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -9.027   0.001  -0.161  -0.000  -0.054  -9.468   0.001  -0.156
  0.001  -9.281  -0.003   0.049  -0.000   0.001  -9.715  -0.002
 -0.161  -0.003  -9.765   0.004   0.052  -0.156  -0.002 -10.186
 -0.000   0.049   0.004  -9.311   0.000  -0.000   0.047   0.004
 -0.054  -0.000   0.052   0.000  -9.161  -0.053  -0.000   0.051
 -9.468   0.001  -0.156  -0.000  -0.053  -9.870   0.001  -0.152
  0.001  -9.715  -0.002   0.047  -0.000   0.001 -10.110  -0.002
 -0.156  -0.002 -10.186   0.004   0.051  -0.152  -0.002 -10.569
 -0.000   0.047   0.004  -9.744   0.000  -0.000   0.045   0.004
 -0.053  -0.000   0.051   0.000  -9.600  -0.051  -0.000   0.050
 -0.037   0.000   0.073  -0.000   0.012  -0.037   0.000   0.072
 -0.070   0.000   0.136  -0.001   0.023  -0.070   0.000   0.136
 -0.000   0.009   0.000   0.001   0.000  -0.000   0.009   0.000
  0.001  -0.000   0.036  -0.000  -0.002   0.001  -0.000   0.036
 -0.000   0.001  -0.000   0.005  -0.000  -0.000   0.001  -0.000
 -0.000   0.015   0.000   0.001   0.000  -0.000   0.014   0.000
  0.001  -0.000   0.042  -0.000  -0.002   0.001  -0.000   0.042
 -0.000   0.001  -0.000   0.011  -0.000  -0.000   0.001  -0.000
 total augmentation occupancy for first ion, spin component:           1
  7.695  -0.009  -1.046   0.005  -1.231  -6.008   0.007   0.435  -0.000   1.391   1.106  -0.036  -0.000   0.153  -0.007  -0.000
 -0.009   6.081  -0.006  -0.056  -0.006   0.007  -4.191  -0.006   0.057   0.009  -0.007   0.002  -0.135  -0.006  -0.016  -0.018
 -1.046  -0.006   5.422   0.008   0.398   0.407  -0.006  -6.223   0.013  -0.195  -1.644   0.368  -0.000  -0.827   0.002   0.000
  0.005  -0.056   0.008   5.967  -0.009  -0.000   0.058   0.013  -4.075   0.009   0.014  -0.003  -0.030   0.007  -0.148  -0.002
 -1.231  -0.006   0.398  -0.009   4.501   1.391   0.009  -0.205   0.009  -2.360  -0.312   0.011  -0.001  -0.065   0.005   0.000
 -6.008   0.007   0.407  -0.000   1.391   5.562  -0.005   0.098  -0.003  -1.476  -1.115   0.090   0.000  -0.120   0.008   0.000
  0.007  -4.191  -0.006   0.058   0.009  -0.005   3.736   0.017  -0.072  -0.011   0.008  -0.002   0.171   0.007   0.021   0.002
  0.435  -0.006  -6.223   0.013  -0.205   0.098   0.017   8.032  -0.030   0.029   1.915  -0.403   0.000   1.082  -0.003  -0.000
 -0.000   0.057   0.013  -4.075   0.009  -0.003  -0.072  -0.030   3.641  -0.009  -0.016   0.004   0.034  -0.009   0.180   0.000
  1.391   0.009  -0.195   0.009  -2.360  -1.476  -0.011   0.029  -0.009   1.662   0.317  -0.025   0.001   0.055  -0.005  -0.000
  1.106  -0.007  -1.644   0.014  -0.312  -1.115   0.008   1.915  -0.016   0.317   2.391  -0.394   0.003   0.372  -0.003  -0.001
 -0.036   0.002   0.368  -0.003   0.011   0.090  -0.002  -0.403   0.004  -0.025  -0.394   0.088  -0.001  -0.069   0.001   0.000
 -0.000  -0.135  -0.000  -0.030  -0.001   0.000   0.171   0.000   0.034   0.001   0.003  -0.001   0.246   0.000  -0.082  -0.029
  0.153  -0.006  -0.827   0.007  -0.065  -0.120   0.007   1.082  -0.009   0.055   0.372  -0.069   0.000   0.497  -0.001  -0.000
 -0.007  -0.016   0.002  -0.148   0.005   0.008   0.021  -0.003   0.180  -0.005  -0.003   0.001  -0.082  -0.001   0.292   0.013
 -0.000  -0.018   0.000  -0.002   0.000   0.000   0.002  -0.000   0.000  -0.000  -0.001   0.000  -0.029  -0.000   0.013   0.004
 -0.000   0.001   0.170  -0.002  -0.003   0.001  -0.001  -0.182   0.002   0.000  -0.058   0.017  -0.000  -0.065   0.000   0.000
  0.000  -0.003  -0.001  -0.022  -0.000  -0.001   0.002   0.001   0.002   0.000   0.000  -0.000   0.013   0.000  -0.036  -0.002
 total augmentation occupancy for first ion, spin component:           2
  5.789  -0.015  -1.552   0.006  -1.050  -3.537   0.011   1.095  -0.005   0.751   0.274   0.112  -0.000   0.117  -0.002  -0.000
 -0.015   5.782  -0.028  -0.002  -0.012   0.011  -3.627   0.020   0.020   0.008   0.001   0.000  -0.104   0.000  -0.029  -0.020
 -1.552  -0.028  -0.280   0.049   0.558   1.100   0.020   0.854  -0.036  -0.388   0.085  -0.041   0.000   0.111  -0.000   0.000
  0.006  -0.002   0.049   5.643  -0.013  -0.004   0.020  -0.036  -3.531   0.009  -0.001   0.000  -0.033  -0.001  -0.101  -0.000
 -1.050  -0.012   0.558  -0.013   3.165   0.749   0.008  -0.396   0.009  -1.675  -0.080  -0.033   0.001  -0.045   0.002   0.000
 -3.537   0.011   1.100  -0.004   0.749   2.099  -0.008  -0.803   0.003  -0.518  -0.154  -0.084   0.000  -0.082   0.001   0.000
  0.011  -3.627   0.020   0.020   0.008  -0.008   2.157  -0.015  -0.015  -0.005  -0.001  -0.000   0.056  -0.000   0.017   0.014
  1.095   0.020   0.854  -0.036  -0.396  -0.803  -0.015  -1.230   0.027   0.284  -0.129   0.031  -0.000  -0.131   0.000  -0.000
 -0.005   0.020  -0.036  -3.531   0.009   0.003  -0.015   0.027   2.083  -0.006   0.001  -0.000   0.020   0.001   0.054   0.000
  0.751   0.008  -0.388   0.009  -1.675  -0.518  -0.005   0.284  -0.006   0.829   0.049   0.025  -0.000   0.028  -0.001  -0.000
  0.274   0.001   0.085  -0.001  -0.080  -0.154  -0.001  -0.129   0.001   0.049  -0.172   0.085  -0.000  -0.018  -0.000   0.000
  0.112   0.000  -0.041   0.000  -0.033  -0.084  -0.000   0.031  -0.000   0.025   0.085  -0.017   0.000   0.007  -0.000  -0.000
 -0.000  -0.104   0.000  -0.033   0.001   0.000   0.056  -0.000   0.020  -0.000  -0.000   0.000  -0.001  -0.000   0.003   0.005
  0.117   0.000   0.111  -0.001  -0.045  -0.082  -0.000  -0.131   0.001   0.028  -0.018   0.007  -0.000  -0.009  -0.000  -0.000
 -0.002  -0.029  -0.000  -0.101   0.002   0.001   0.017   0.000   0.054  -0.001  -0.000  -0.000   0.003  -0.000  -0.001  -0.001
 -0.000  -0.020   0.000  -0.000   0.000   0.000   0.014  -0.000   0.000  -0.000   0.000  -0.000   0.005  -0.000  -0.001  -0.001
  0.002  -0.000  -0.001  -0.000  -0.003  -0.001   0.000   0.001   0.000   0.002  -0.000  -0.000   0.000   0.003   0.000   0.000
 -0.000  -0.001  -0.000  -0.027   0.000   0.000   0.000   0.000   0.018  -0.000  -0.000   0.000  -0.001   0.000   0.005   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.405   0.584   6.193   7.182
  2        0.327   0.412   6.029   6.768
  3        0.341   0.438   6.017   6.795
  4        0.330   0.417   6.032   6.779
  5        0.340   0.437   6.017   6.793
  6        0.330   0.418   6.032   6.780
  7        0.631   0.049   0.000   0.680
  8        0.633   0.049   0.000   0.682
  9        0.631   0.049   0.000   0.680
 10        0.633   0.049   0.000   0.682
 11        0.634   0.049   0.000   0.683
 12        0.634   0.049   0.000   0.683
 13        0.864   1.774   0.000   2.638
 14        0.866   1.777   0.000   2.644
 15        0.865   1.773   0.000   2.638
 16        0.866   1.779   0.000   2.645
 17        0.866   1.781   0.000   2.648
 18        0.865   1.776   0.000   2.642
 19        0.866   1.779   0.000   2.645
 20        0.865   1.773   0.000   2.638
 21        0.866   1.781   0.000   2.647
 22        0.866   1.777   0.000   2.642
 23        0.864   1.774   0.000   2.639
 24        0.866   1.777   0.000   2.643
 25        0.861   1.779   0.000   2.640
 26        0.862   1.786   0.000   2.649
 27        0.861   1.779   0.000   2.641
 28        0.862   1.786   0.000   2.648
 29        0.861   1.782   0.000   2.643
 30        0.862   1.783   0.000   2.645
 31        1.246   2.610   0.000   3.856
 32        1.248   2.604   0.000   3.853
 33        1.248   2.613   0.000   3.862
 34        1.248   2.605   0.000   3.853
 35        1.248   2.611   0.000   3.859
 36        1.248   2.606   0.000   3.854
 37        1.249   2.612   0.000   3.861
 38        1.247   2.606   0.000   3.854
 39        1.248   2.612   0.000   3.859
 40        1.248   2.606   0.000   3.854
 41        1.246   2.611   0.000   3.857
 42        1.249   2.604   0.000   3.853
 43        1.257   2.582   0.000   3.839
 44        1.257   2.572   0.000   3.828
 45        1.257   2.582   0.000   3.839
 46        1.257   2.572   0.000   3.828
 47        1.257   2.556   0.000   3.813
 48        1.257   2.571   0.000   3.828
 49        1.601   3.526   0.000   5.127
 50        1.599   3.530   0.000   5.129
 51        1.599   3.532   0.000   5.131
 52        1.599   3.531   0.000   5.130
 53        1.601   3.526   0.000   5.127
 54        1.599   3.530   0.000   5.129
 55        1.601   3.266   0.000   4.867
------------------------------------------------
tot       55.137 106.196  36.320 197.652
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.021   0.010   2.590   2.622
  2        0.020   0.037   3.474   3.531
  3        0.021   0.038   3.498   3.557
  4        0.021   0.038   3.466   3.525
  5        0.020   0.037   3.500   3.558
  6        0.022   0.038   3.465   3.524
  7        0.001   0.000   0.000   0.001
  8        0.001   0.000   0.000   0.001
  9        0.001   0.000   0.000   0.001
 10        0.001   0.000   0.000   0.001
 11        0.001   0.000   0.000   0.001
 12        0.001   0.000   0.000   0.001
 13        0.001   0.008   0.000   0.009
 14        0.002   0.010   0.000   0.012
 15        0.002   0.011   0.000   0.013
 16        0.002   0.009   0.000   0.011
 17        0.001   0.005   0.000   0.007
 18        0.002   0.009   0.000   0.011
 19        0.002   0.009   0.000   0.011
 20        0.002   0.011   0.000   0.013
 21        0.001   0.005   0.000   0.007
 22        0.002   0.009   0.000   0.011
 23        0.001   0.007   0.000   0.009
 24        0.002   0.010   0.000   0.013
 25        0.001   0.004   0.000   0.005
 26        0.001   0.005   0.000   0.006
 27        0.001   0.005   0.000   0.006
 28        0.001   0.005   0.000   0.006
 29        0.001   0.006   0.000   0.007
 30        0.001   0.006   0.000   0.007
 31        0.005   0.015   0.000   0.020
 32        0.010   0.031   0.000   0.041
 33        0.010   0.028   0.000   0.038
 34        0.010   0.030   0.000   0.039
 35        0.010   0.040   0.000   0.050
 36        0.009   0.028   0.000   0.037
 37        0.011   0.029   0.000   0.040
 38        0.010   0.029   0.000   0.038
 39        0.010   0.039   0.000   0.049
 40        0.010   0.029   0.000   0.038
 41        0.005   0.016   0.000   0.020
 42        0.010   0.031   0.000   0.041
 43        0.014   0.025   0.000   0.039
 44        0.014   0.020   0.000   0.034
 45        0.014   0.025   0.000   0.040
 46        0.014   0.019   0.000   0.033
 47       -0.003  -0.023   0.000  -0.026
 48        0.015   0.024   0.000   0.039
 49        0.009   0.169   0.000   0.179
 50        0.008   0.150   0.000   0.158
 51        0.008   0.144   0.000   0.152
 52        0.008   0.150   0.000   0.158
 53        0.009   0.169   0.000   0.178
 54        0.008   0.151   0.000   0.159
 55        0.007   0.518   0.000   0.525
------------------------------------------------
tot        0.393   2.219  19.993  22.604
 
    FORLOC:  cpu time    0.0202: real time    0.0202
    FORNL :  cpu time    4.5125: real time    4.5149
    STRESS:  cpu time    5.8012: real time    5.8044
    FORCOR:  cpu time    0.1866: real time    0.1875
    OFIELD:  cpu time    0.0013: real time    0.0047

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.18819

 E6    (eV) :    -3.4533
 E8    (eV) :    -1.7348
 % E8        : 33.44
    FORVDW:  cpu time    0.2277: real time    0.4044

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   268.44493   268.44493   268.44493
  Ewald   17412.44917 -3166.82833 -3487.88990  -257.58808     7.36113     0.28114
  Hartree 20290.21701  1900.61291  1392.57967  -197.78734     6.81378     0.36664
  E(xc)   -1098.67359 -1102.83034 -1102.53419     0.09376    -0.00074     0.00376
  Local  -41190.40316 -2292.00810 -1444.57158   452.11950   -14.17397    -0.59752
  n-local    18.26176    28.78058    33.27404     0.15932    -0.00016     0.00643
  augment   142.67342   138.37949   133.94015    -0.73843    -0.01459    -0.01808
  Kinetic  4160.80355  4223.86735  4205.88129     5.74420     0.02484     0.02432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.32568    -2.43513    -2.42589     0.02447    -0.00025     0.00027
  -------------------------------------------------------------------------------------
  Total      -0.55258    -4.01665    -3.30149     2.02739     0.01005     0.06695
  in kB      -0.60229    -4.37795    -3.59846     2.20975     0.01096     0.07297
  external pressure =       -2.86 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1469.95
      direct lattice vectors                 reciprocal lattice vectors
     8.111770000  0.000000000  0.000000000     0.123277657  0.023052971  0.039923183
    -2.704898083 14.464664653  0.000000000     0.000000000  0.069133991  0.039897923
    -2.705132155 -7.230002597 12.527943828     0.000000000  0.000000000  0.079821558

  length of vectors
     8.111770000 14.715400000 14.715300000     0.131615655  0.079820755  0.079821558


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.696E+00 0.111E+01 -.185E+03   0.709E+00 -.109E+01 0.186E+03   -.610E-02 -.240E-01 -.199E+01
   0.580E+00 0.862E+00 0.370E+03   -.559E+00 -.829E+00 -.367E+03   -.205E-01 -.358E-01 -.342E+01
   -.132E+02 -.330E+03 0.215E+03   0.125E+02 0.328E+03 -.213E+03   0.704E+00 0.231E+01 -.242E+01
   -.466E+01 0.316E+03 -.190E+03   0.454E+01 -.313E+03 0.188E+03   0.130E+00 -.292E+01 0.172E+01
   0.128E+02 0.332E+03 0.216E+03   -.121E+02 -.330E+03 -.213E+03   -.689E+00 -.235E+01 -.242E+01
   0.396E+01 -.314E+03 -.189E+03   -.386E+01 0.312E+03 0.187E+03   -.121E+00 0.287E+01 0.171E+01
   0.532E+02 -.240E+02 -.586E+02   -.586E+02 0.255E+02 0.609E+02   0.536E+01 -.144E+01 -.230E+01
   -.529E+02 0.362E+02 0.558E+02   0.584E+02 -.374E+02 -.580E+02   -.541E+01 0.122E+01 0.221E+01
   -.530E+02 0.238E+02 -.589E+02   0.584E+02 -.253E+02 0.612E+02   -.535E+01 0.146E+01 -.231E+01
   0.530E+02 -.365E+02 0.559E+02   -.584E+02 0.378E+02 -.582E+02   0.541E+01 -.122E+01 0.221E+01
   -.535E+02 -.653E+02 0.228E+01   0.589E+02 0.678E+02 -.230E+01   -.539E+01 -.253E+01 0.219E-01
   0.533E+02 0.652E+02 0.227E+01   -.587E+02 -.677E+02 -.229E+01   0.539E+01 0.255E+01 0.185E-01
   0.420E+02 0.892E+02 -.110E+03   -.415E+02 -.931E+02 0.112E+03   -.405E+00 0.390E+01 -.220E+01
   -.564E+02 -.551E+02 0.117E+03   0.559E+02 0.588E+02 -.119E+03   0.449E+00 -.374E+01 0.187E+01
   -.525E+02 0.123E+03 -.564E+01   0.521E+02 -.126E+03 0.323E+01   0.359E+00 0.353E+01 0.241E+01
   0.573E+02 -.150E+03 0.800E+01   -.569E+02 0.153E+03 -.549E+01   -.363E+00 -.350E+01 -.250E+01
   0.556E+02 0.686E+02 0.127E+03   -.552E+02 -.683E+02 -.131E+03   -.427E+00 -.319E+00 0.408E+01
   -.548E+02 -.714E+02 -.111E+03   0.543E+02 0.711E+02 0.115E+03   0.412E+00 0.295E+00 -.417E+01
   -.574E+02 0.149E+03 0.728E+01   0.569E+02 -.153E+03 -.479E+01   0.372E+00 0.349E+01 -.248E+01
   0.524E+02 -.123E+03 -.582E+01   -.520E+02 0.127E+03 0.339E+01   -.352E+00 -.354E+01 0.242E+01
   -.556E+02 -.697E+02 0.127E+03   0.552E+02 0.693E+02 -.131E+03   0.418E+00 0.315E+00 0.409E+01
   0.550E+02 0.695E+02 -.111E+03   -.545E+02 -.692E+02 0.115E+03   -.423E+00 -.292E+00 -.416E+01
   -.415E+02 -.899E+02 -.110E+03   0.411E+02 0.938E+02 0.112E+03   0.412E+00 -.390E+01 -.223E+01
   0.565E+02 0.545E+02 0.117E+03   -.560E+02 -.582E+02 -.119E+03   -.447E+00 0.373E+01 0.186E+01
   0.113E+03 -.464E+02 -.127E+03   -.116E+03 0.473E+02 0.129E+03   0.366E+01 -.936E+00 -.160E+01
   -.120E+03 0.858E+02 0.127E+03   0.124E+03 -.866E+02 -.129E+03   -.346E+01 0.855E+00 0.151E+01
   -.113E+03 0.454E+02 -.128E+03   0.116E+03 -.463E+02 0.129E+03   -.367E+01 0.935E+00 -.161E+01
   0.120E+03 -.868E+02 0.128E+03   -.124E+03 0.876E+02 -.129E+03   0.345E+01 -.865E+00 0.150E+01
   -.119E+03 -.146E+03 0.760E+01   0.123E+03 0.148E+03 -.756E+01   -.330E+01 -.164E+01 -.334E-01
   0.119E+03 0.145E+03 0.764E+01   -.123E+03 -.147E+03 -.760E+01   0.329E+01 0.165E+01 -.381E-01
   0.103E+03 0.612E+02 -.166E+03   -.127E+03 -.508E+02 0.173E+03   0.235E+02 -.104E+02 -.742E+01
   -.142E+03 -.214E+02 0.214E+03   0.167E+03 0.981E+01 -.222E+03   -.245E+02 0.116E+02 0.784E+01
   0.138E+03 -.213E+03 0.994E+02   -.162E+03 0.214E+03 -.113E+03   0.242E+02 -.119E+01 0.137E+02
   -.135E+03 0.195E+03 -.911E+02   0.159E+03 -.196E+03 0.105E+03   -.239E+02 0.100E+01 -.140E+02
   0.135E+03 0.169E+03 0.146E+03   -.160E+03 -.182E+03 -.140E+03   0.243E+02 0.125E+02 -.623E+01
   -.137E+03 -.176E+03 -.130E+03   0.161E+03 0.188E+03 0.124E+03   -.241E+02 -.126E+02 0.614E+01
   -.139E+03 0.212E+03 0.976E+02   0.163E+03 -.213E+03 -.111E+03   -.243E+02 0.116E+01 0.137E+02
   0.134E+03 -.196E+03 -.919E+02   -.158E+03 0.197E+03 0.106E+03   0.238E+02 -.100E+01 -.140E+02
   -.134E+03 -.170E+03 0.146E+03   0.159E+03 0.182E+03 -.140E+03   -.241E+02 -.125E+02 -.624E+01
   0.138E+03 0.173E+03 -.130E+03   -.162E+03 -.186E+03 0.124E+03   0.242E+02 0.126E+02 0.613E+01
   -.103E+03 -.619E+02 -.164E+03   0.126E+03 0.516E+02 0.171E+03   -.234E+02 0.103E+02 -.741E+01
   0.142E+03 0.209E+02 0.214E+03   -.167E+03 -.930E+01 -.222E+03   0.244E+02 -.117E+02 0.783E+01
   -.138E+02 -.121E+02 0.357E+02   0.142E+02 0.361E+02 -.496E+02   -.424E+00 -.241E+02 0.140E+02
   -.399E+01 0.181E+02 -.168E+02   0.417E+01 -.418E+02 0.308E+02   -.181E+00 0.237E+02 -.140E+02
   0.134E+02 0.116E+02 0.381E+02   -.138E+02 -.356E+02 -.521E+02   0.411E+00 0.241E+02 0.141E+02
   0.388E+01 -.180E+02 -.161E+02   -.404E+01 0.416E+02 0.301E+02   0.172E+00 -.237E+02 -.140E+02
   0.400E-01 -.569E-01 -.170E+02   -.315E-01 0.453E-01 0.464E+02   -.934E-02 0.120E-01 -.295E+02
   0.236E+00 -.134E+01 0.222E+02   -.255E+00 0.136E+01 -.498E+02   0.178E-01 -.261E-01 0.277E+02
   -.140E+01 -.355E+03 -.896E+02   0.114E+01 0.357E+03 0.910E+02   0.256E+00 -.212E+01 -.144E+01
   -.387E+01 0.280E+03 0.167E+03   0.385E+01 -.283E+03 -.169E+03   0.265E-01 0.257E+01 0.143E+01
   0.547E+00 0.332E+01 0.352E+03   -.566E+00 -.332E+01 -.355E+03   0.188E-01 0.299E-02 0.303E+01
   0.507E+00 0.410E+01 -.336E+03   -.533E+00 -.411E+01 0.339E+03   0.270E-01 0.109E-01 -.290E+01
   0.490E+00 0.356E+03 -.870E+02   -.207E+00 -.358E+03 0.884E+02   -.277E+00 0.211E+01 -.143E+01
   0.331E+01 -.278E+03 0.172E+03   -.326E+01 0.280E+03 -.173E+03   -.481E-01 -.255E+01 0.144E+01
   0.786E+00 0.462E+00 -.637E+03   -.893E+00 -.394E+00 0.663E+03   0.113E+00 -.760E-01 -.253E+02
 -----------------------------------------------------------------------------------------------
   -.121E+00 0.279E+00 0.351E+02   -.309E-12 -.153E-12 0.114E-12   0.119E+00 -.289E+00 -.351E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00271      0.00350      5.45532        -0.001294      0.002611     -0.009366
      2.70114      7.23304      7.31720         0.000562      0.001103      0.000255
      2.74723      0.93588      3.62898        -0.004516      0.000266      0.001596
     -0.00169      6.33003      8.89797         0.000435      0.008607     -0.002757
      5.36457     -0.93710      3.62579         0.000966      0.001401      0.002463
     -2.70547      8.13338      8.89355        -0.001554     -0.007563     -0.001677
      0.37513     -3.01293      7.25875        -0.008426      0.003484     -0.008402
      2.25420     10.29643      5.26482         0.000319      0.003152      0.004177
     -0.38458      3.00764      7.25549         0.013461      0.002021     -0.010357
      3.14721      4.16961      5.25606         0.001690     -0.002352      0.005779
      2.30402      1.13916      0.04022        -0.004681     -0.007764      0.003215
      3.11482     13.33393      0.04108        -0.002991      0.008360      0.001245
      2.00772     -2.43039      5.93438         0.000885      0.003550     -0.000523
      0.61138      9.69030      6.57310        -0.005693      0.003698      0.003578
     -2.03366      4.44979      7.12607         0.006884     -0.000004      0.004245
      4.80904      2.75779      5.37119         0.011380      0.003566      0.001064
      7.47215     -0.30971      1.21794        -0.002982      0.003157     -0.002564
     -4.76086      7.56233     11.39708        -0.006712     -0.006469      0.002682
      3.29705     -2.75670      5.38006        -0.007450      0.000641      0.001472
     -0.67749     10.01373      7.13261        -0.001786      0.008235      0.000728
      0.65044      0.31939      1.21815        -0.006998     -0.005399     -0.001374
      2.06142      6.92000     11.39759         0.000734      0.001095      0.000402
     -2.01430      2.43070      5.92669         0.002854      0.001336     -0.001206
      4.78965      4.77441      6.56620         0.009541     -0.003497      0.004248
      1.34266     -3.26740      6.83485        -0.002861      0.006871     -0.000019
      1.27566     10.52713      5.67654        -0.005837      0.000751      0.002501
     -1.34994      3.26553      6.82892         0.003493     -0.004574      0.003567
      4.12541      3.93829      5.66841         0.007182     -0.002082      0.000554
      1.32579      0.66603      0.04326        -0.010068     -0.002543      0.001211
      4.09177     13.80922      0.04358         0.002299     -0.000455     -0.003193
      1.65425     -1.21151      5.39401        -0.001220     -0.001257      0.001420
      0.98092      8.47051      7.09505         0.001369      0.003870      0.002198
      4.45442      1.70892      4.55495         0.001658      0.000689      0.002286
     -1.68943      5.50398      7.94497         0.008903     -0.001882      0.005894
      7.11858     -0.47400      2.53760        -0.008685      0.000514     -0.004522
     -4.40582      7.73207     10.07561         0.000848     -0.004435      0.005154
      3.65338     -1.70750      4.56540         0.000104     -0.003518      0.004444
     -1.02032      8.95899      7.95164        -0.005118      0.005801      0.002565
      1.00221      0.48141      2.53868        -0.001602     -0.002436     -0.004278
      1.70396      6.74948     10.07710        -0.003204     -0.003059      0.004029
     -1.65913      1.21329      5.38446         0.007093      0.000211      0.001045
      4.42112      5.99405      7.08871         0.001621     -0.006985      0.004384
      2.65573     -0.82675      4.61499         0.001935      0.005369      0.000974
     -0.01326      8.08297      7.89486        -0.002768      0.002312      0.005959
      5.45283      0.82836      4.60415        -0.001739     -0.006612      0.003024
     -2.69561      6.38047      7.88852         0.004567     -0.002827      0.008518
      0.00376      0.00311      3.27983        -0.000786      0.000418     -0.003529
      2.70403      7.24062      9.34420        -0.001717     -0.005875      0.002312
      1.40812      2.09971      5.14376        -0.009484      0.014993     -0.021610
      1.35920      5.26669      7.22404         0.002739      0.007465     -0.000862
      4.05551     -0.01060      1.85107        -0.000990     -0.000485      0.001703
     -1.35699      7.22001     10.65981         0.001504      0.002871      0.002124
      6.70420     -2.10194      5.13350         0.010527     -0.013948     -0.017779
      4.04813      9.19276      7.20905        -0.000712     -0.004738      0.002837
     -0.01019      0.00814      7.10162         0.006322     -0.007657     -0.011838
 -----------------------------------------------------------------------------------
    total drift:                               -0.001827     -0.009529      0.007744


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -405.65286240 eV

  energy  without entropy=     -405.65238892  energy(sigma->0) =     -405.65262566
 


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


    POTLOK:  cpu time    0.2545: real time    0.2553


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


 stress matrix after NEB project (eV)
     -0.55258      2.02739      0.06695
      2.02739     -4.01665      0.01005
      0.06695      0.01005     -3.30149
  FORCES: max atom, RMS     0.027960    0.009206
  FORCE total and by dimension    0.068275    0.021610
  Stress total and by dimension    5.963928    4.016650
 writing wavefunctions
     LOOP+:  cpu time   47.0379: real time   47.3821
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.405   0.584   6.193   7.182
  2        0.327   0.412   6.029   6.768
  3        0.341   0.438   6.017   6.795
  4        0.330   0.417   6.032   6.779
  5        0.340   0.437   6.017   6.793
  6        0.330   0.418   6.032   6.780
  7        0.631   0.049   0.000   0.680
  8        0.633   0.049   0.000   0.682
  9        0.631   0.049   0.000   0.680
 10        0.633   0.049   0.000   0.682
 11        0.634   0.049   0.000   0.683
 12        0.634   0.049   0.000   0.683
 13        0.864   1.774   0.000   2.638
 14        0.866   1.777   0.000   2.644
 15        0.865   1.773   0.000   2.638
 16        0.866   1.779   0.000   2.645
 17        0.866   1.781   0.000   2.648
 18        0.865   1.776   0.000   2.642
 19        0.866   1.779   0.000   2.645
 20        0.865   1.773   0.000   2.638
 21        0.866   1.781   0.000   2.647
 22        0.866   1.777   0.000   2.642
 23        0.864   1.774   0.000   2.639
 24        0.866   1.777   0.000   2.643
 25        0.861   1.779   0.000   2.640
 26        0.862   1.786   0.000   2.649
 27        0.861   1.779   0.000   2.641
 28        0.862   1.786   0.000   2.648
 29        0.861   1.782   0.000   2.643
 30        0.862   1.783   0.000   2.645
 31        1.246   2.610   0.000   3.856
 32        1.248   2.604   0.000   3.853
 33        1.248   2.613   0.000   3.862
 34        1.248   2.605   0.000   3.853
 35        1.248   2.611   0.000   3.859
 36        1.248   2.606   0.000   3.854
 37        1.249   2.612   0.000   3.861
 38        1.247   2.606   0.000   3.854
 39        1.248   2.612   0.000   3.859
 40        1.248   2.606   0.000   3.854
 41        1.246   2.611   0.000   3.857
 42        1.249   2.604   0.000   3.853
 43        1.257   2.582   0.000   3.839
 44        1.257   2.572   0.000   3.828
 45        1.257   2.582   0.000   3.839
 46        1.257   2.572   0.000   3.828
 47        1.257   2.556   0.000   3.813
 48        1.257   2.571   0.000   3.828
 49        1.601   3.526   0.000   5.127
 50        1.599   3.530   0.000   5.129
 51        1.599   3.532   0.000   5.131
 52        1.599   3.531   0.000   5.130
 53        1.601   3.526   0.000   5.127
 54        1.599   3.530   0.000   5.129
 55        1.601   3.266   0.000   4.867
------------------------------------------------
tot       55.137 106.196  36.320 197.652
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.021   0.010   2.590   2.622
  2        0.020   0.037   3.474   3.531
  3        0.021   0.038   3.498   3.557
  4        0.021   0.038   3.466   3.525
  5        0.020   0.037   3.500   3.558
  6        0.022   0.038   3.465   3.524
  7        0.001   0.000   0.000   0.001
  8        0.001   0.000   0.000   0.001
  9        0.001   0.000   0.000   0.001
 10        0.001   0.000   0.000   0.001
 11        0.001   0.000   0.000   0.001
 12        0.001   0.000   0.000   0.001
 13        0.001   0.008   0.000   0.009
 14        0.002   0.010   0.000   0.012
 15        0.002   0.011   0.000   0.013
 16        0.002   0.009   0.000   0.011
 17        0.001   0.005   0.000   0.007
 18        0.002   0.009   0.000   0.011
 19        0.002   0.009   0.000   0.011
 20        0.002   0.011   0.000   0.013
 21        0.001   0.005   0.000   0.007
 22        0.002   0.009   0.000   0.011
 23        0.001   0.007   0.000   0.009
 24        0.002   0.010   0.000   0.013
 25        0.001   0.004   0.000   0.005
 26        0.001   0.005   0.000   0.006
 27        0.001   0.005   0.000   0.006
 28        0.001   0.005   0.000   0.006
 29        0.001   0.006   0.000   0.007
 30        0.001   0.006   0.000   0.007
 31        0.005   0.015   0.000   0.020
 32        0.010   0.031   0.000   0.041
 33        0.010   0.028   0.000   0.038
 34        0.010   0.030   0.000   0.039
 35        0.010   0.040   0.000   0.050
 36        0.009   0.028   0.000   0.037
 37        0.011   0.029   0.000   0.040
 38        0.010   0.029   0.000   0.038
 39        0.010   0.039   0.000   0.049
 40        0.010   0.029   0.000   0.038
 41        0.005   0.016   0.000   0.020
 42        0.010   0.031   0.000   0.041
 43        0.014   0.025   0.000   0.039
 44        0.014   0.020   0.000   0.034
 45        0.014   0.025   0.000   0.040
 46        0.014   0.019   0.000   0.033
 47       -0.003  -0.023   0.000  -0.026
 48        0.015   0.024   0.000   0.039
 49        0.009   0.169   0.000   0.179
 50        0.008   0.150   0.000   0.158
 51        0.008   0.144   0.000   0.152
 52        0.008   0.150   0.000   0.158
 53        0.009   0.169   0.000   0.178
 54        0.008   0.151   0.000   0.159
 55        0.007   0.518   0.000   0.525
------------------------------------------------
tot        0.393   2.219  19.993  22.604
 

 total amount of memory used by VASP on root node   139488. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30934. kBytes
   fftplans  :       5290. kBytes
   grid      :      17368. kBytes
   one-center:        186. kBytes
   wavefun   :      55710. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       91.335
                            User time (sec):       89.644
                          System time (sec):        1.691
                         Elapsed time (sec):       93.903
  
                   Maximum memory used (kb):      286976.
                   Average memory used (kb):           0.
  
                          Minor page faults:        66572
                          Major page faults:            6
                 Voluntary context switches:        28313
