 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.26  20:08:27
 running on   72 total cores
 distrk:  each k-point on   72 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE S 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 S 06Sep2000                   
   VRHFIN =S : s2p4                                                             
   LEXCH  = PE                                                                  
   EATOM  =   276.8230 eV,   20.3459 Ry                                         
                                                                                
   TITEL  = PAW_PBE S 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  335.092                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.942    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.954    radius for radial grids                                 
   RDEPT  =    1.744    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2405.8406   2.0000                                         
     2  0  0.50      -211.7007   2.0000                                         
     2  1  1.50      -156.4958   6.0000                                         
     3  0  0.50       -17.2562   2.0000                                         
     3  1  0.50        -7.0085   4.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.2561641     23  1.900                                             
     0    -15.8743224     23  1.900                                             
     1     -7.0085400     23  1.900                                             
     1     -2.7779785     23  1.900                                             
     2     -6.8029130     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 S 06Sep2000                   :
 energy of atom  4       EATOM= -276.8230
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Fe  H  C  S  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  S  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.110  0.340  0.113-  45 2.03  43 2.06  53 2.13  37 2.34  41 2.43   3 2.76   5 2.77
   2  0.885  0.659  0.888-  44 2.03  46 2.04  54 2.09  38 2.38  42 2.42   6 2.78   4 2.78
   3  0.772  0.274  0.159-  47 2.03  45 2.06  49 2.11  39 2.33  37 2.42   1 2.76   5 2.80
   4  0.200  0.741  0.839-  55 1.65  46 2.16  50 2.20  48 2.21  40 2.37  38 2.38   2 2.78   6 3.10

   5  0.495  0.388  0.226-  43 2.03  47 2.06  51 2.11  41 2.34  39 2.43   1 2.77   3 2.80
   6  0.504  0.613  0.771-  44 2.02  52 2.07  48 2.08  40 2.35  42 2.35   2 2.78   4 3.10
   7  0.353  0.998  0.061-  31 1.09
   8  0.655  0.004  0.950-  32 1.09
   9  0.354  0.557  0.506-  33 1.09
  10  0.644  0.442  0.493-  34 1.09
  11  0.206  0.557  0.057-  35 1.09
  12  0.793  0.446  0.941-  36 1.09
  13  0.961  0.090  0.014-  32 1.40  19 1.42  37 1.77
  14  0.047  0.913  0.999-  31 1.40  20 1.42  38 1.76
  15  0.132  0.576  0.590-  33 1.40  22 1.42  40 1.77
  16  0.868  0.421  0.409-  34 1.40  21 1.42  39 1.76
  17  0.446  0.491  0.078-  35 1.40  23 1.43  41 1.77
  18  0.553  0.511  0.920-  36 1.40  24 1.42  42 1.76
  19  0.162  0.087  0.045-  31 1.40  13 1.42  25 1.48
  20  0.847  0.916  0.966-  32 1.40  14 1.42  26 1.49
  21  0.073  0.455  0.414-  33 1.41  16 1.42  27 1.48
  22  0.927  0.542  0.585-  34 1.40  15 1.42  28 1.48
  23  0.617  0.461  0.044-  36 1.40  17 1.43  29 1.48
  24  0.386  0.544  0.955-  35 1.40  18 1.42  30 1.49
  25  0.340  0.170  0.087-  49 1.26  43 1.31  19 1.48
  26  0.669  0.831  0.917-  50 1.25  44 1.32  20 1.49
  27  0.169  0.417  0.331-  51 1.26  45 1.31  21 1.48
  28  0.836  0.574  0.670-  52 1.27  46 1.29  22 1.48
  29  0.751  0.415  0.083-  53 1.26  47 1.31  23 1.48
  30  0.259  0.595  0.918-  54 1.27  48 1.30  24 1.49
  31  0.198  0.999  0.038-   7 1.09  14 1.40  19 1.40
  32  0.810  0.004  0.976-   8 1.09  20 1.40  13 1.40
  33  0.198  0.532  0.504-   9 1.09  15 1.40  21 1.41
  34  0.801  0.467  0.495-  10 1.09  22 1.40  16 1.40
  35  0.336  0.532  0.032-  11 1.09  24 1.40  17 1.40
  36  0.664  0.471  0.966-  12 1.09  18 1.40  23 1.40
  37  0.880  0.188  0.009-  13 1.77   1 2.34   3 2.42
  38  0.126  0.811  0.996-  14 1.76   2 2.38   4 2.38
  39  0.687  0.320  0.309-  16 1.76   3 2.33   5 2.43
  40  0.313  0.677  0.692-  15 1.77   6 2.35   4 2.37
  41  0.365  0.492  0.179-  17 1.77   5 2.34   1 2.43
  42  0.630  0.507  0.817-  18 1.76   6 2.35   2 2.42
  43  0.315  0.258  0.114-  25 1.31   5 2.03   1 2.06
  44  0.698  0.741  0.874-  26 1.32   6 2.02   2 2.03
  45  0.057  0.358  0.242-  27 1.31   1 2.03   3 2.06
  46  0.956  0.611  0.756-  28 1.29   2 2.04   4 2.16
  47  0.698  0.386  0.143-  29 1.31   3 2.03   5 2.06
  48  0.325  0.635  0.870-  30 1.30   6 2.08   4 2.21
  49  0.515  0.156  0.097-  25 1.26   3 2.11
  50  0.497  0.845  0.914-  26 1.25   4 2.20
  51  0.357  0.443  0.344-  27 1.26   5 2.11
  52  0.647  0.561  0.657-  28 1.27   6 2.07
  53  0.912  0.402  0.057-  29 1.26   1 2.13
  54  0.091  0.600  0.940-  30 1.27   2 2.09
  55  0.087  0.812  0.810-   4 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
  0.125000  0.250000  0.250000      2.000000
  0.375000  0.250000  0.250000      2.000000
 -0.375000  0.250000  0.250000      2.000000
 -0.125000  0.250000  0.250000      2.000000
  0.125000 -0.250000  0.250000      2.000000
  0.375000 -0.250000  0.250000      2.000000
 -0.375000 -0.250000  0.250000      2.000000
 -0.125000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.018025  0.018568  0.032184      2.000000
  0.054076  0.023866  0.041383      2.000000
 -0.054076  0.007972  0.013786      2.000000
 -0.018025  0.013270  0.022985      2.000000
  0.018025 -0.013270  0.013788      2.000000
  0.054076 -0.007972  0.022987      2.000000
 -0.054076 -0.023866 -0.004610      2.000000
 -0.018025 -0.018568  0.004589      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    174
   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 = 777600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18903
   dimension x,y,z NGX =    54 NGY =  120 NGZ =  120
   dimension x,y,z NGXF=   108 NGYF=  240 NGZF=  240
   support grid    NGXF=   108 NGYF=  240 NGZF=  240
   ions per type =               6   6  24   6  13
 NGX,Y,Z   is equivalent  to a cutoff of  12.95, 12.57, 12.57 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.89, 25.14, 25.14 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    52 NGY =  118 NGZ =  118
 SYSTEM =  unknown system                          
 POSCAR =  Fe  H  C  S  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.  12.89 29.51 29.51*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   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
 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=  -0.110E-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 32.07 16.00
  Ionic Valenz
   ZVAL   =   8.00  1.00  4.00  6.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   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.               =      26.92       181.69
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.921396  1.741186 11.550942  0.848970
  Thomas-Fermi vector in A             =   2.046808
 
 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           42
 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 :     1480.78
      direct lattice vectors                 reciprocal lattice vectors
     6.934660000  0.000000000  0.000000000     0.144203177  0.021193015  0.036796273
    -2.308048268 15.704603341  0.000000000     0.000000000  0.063675597  0.036792467
    -2.314871306 -7.856397374 13.596826643     0.000000000  0.000000000  0.073546573

  length of vectors
     6.934660000 15.873300000 15.873100000     0.150325200  0.073540923  0.073546573


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1480.78
      direct lattice vectors                 reciprocal lattice vectors
     6.934660000  0.000000000  0.000000000     0.144203177  0.021193015  0.036796273
    -2.308048268 15.704603341  0.000000000     0.000000000  0.063675597  0.036792467
    -2.314871306 -7.856397374 13.596826643     0.000000000  0.000000000  0.073546573

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01802540  0.01856803  0.03218429       0.125
   0.05407619  0.02386628  0.04138336       0.125
  -0.05407619  0.00797152  0.01378616       0.125
  -0.01802540  0.01326977  0.02298523       0.125
   0.01802540 -0.01326977  0.01378806       0.125
   0.05407619 -0.00797152  0.02298713       0.125
  -0.05407619 -0.02386628 -0.00461008       0.125
  -0.01802540 -0.01856803  0.00458899       0.125
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.12500000  0.25000000  0.25000000       0.125
   0.37500000  0.25000000  0.25000000       0.125
  -0.37500000  0.25000000  0.25000000       0.125
  -0.12500000  0.25000000  0.25000000       0.125
   0.12500000 -0.25000000  0.25000000       0.125
   0.37500000 -0.25000000  0.25000000       0.125
  -0.37500000 -0.25000000  0.25000000       0.125
  -0.12500000 -0.25000000  0.25000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.11010655  0.33981600  0.11251155
   0.88527204  0.65904845  0.88840141
   0.77175538  0.27431229  0.15868923
   0.19996988  0.74127914  0.83857582
   0.49523952  0.38772709  0.22550924
   0.50409276  0.61275650  0.77100196
   0.35288944  0.99771812  0.06094363
   0.65517381  0.00388045  0.95005771
   0.35400076  0.55731100  0.50576213
   0.64441656  0.44217609  0.49263039
   0.20631613  0.55650942  0.05687209
   0.79337790  0.44613983  0.94073642
   0.96109113  0.09003289  0.01391869
   0.04651070  0.91298801  0.99880953
   0.13175506  0.57636699  0.59015535
   0.86777701  0.42062568  0.40866815
   0.44627053  0.49140002  0.07820281
   0.55307504  0.51109464  0.91979035
   0.16153828  0.08659054  0.04523703
   0.84722970  0.91592231  0.96641962
   0.07336755  0.45476773  0.41411942
   0.92660937  0.54177769  0.58457758
   0.61684460  0.46070420  0.04442581
   0.38610126  0.54433343  0.95474557
   0.33999141  0.16989834  0.08672244
   0.66908297  0.83073242  0.91711032
   0.16918650  0.41692097  0.33051389
   0.83618616  0.57436761  0.67021374
   0.75082865  0.41529918  0.08302011
   0.25949550  0.59469166  0.91845107
   0.19809666  0.99880704  0.03751316
   0.80950506  0.00377495  0.97580784
   0.19808389  0.53179566  0.50398672
   0.80092263  0.46698409  0.49478530
   0.33637019  0.53213993  0.03159928
   0.66395016  0.47106566  0.96633725
   0.87960471  0.18826038  0.00862922
   0.12570330  0.81103720  0.99561761
   0.68717551  0.31983595  0.30858377
   0.31252165  0.67713289  0.69163932
   0.36469545  0.49179676  0.17869170
   0.63007657  0.50670579  0.81727452
   0.31518371  0.25842139  0.11438772
   0.69765910  0.74133328  0.87412014
   0.05654430  0.35763621  0.24159608
   0.95599900  0.61053428  0.75578517
   0.69835125  0.38648737  0.14296130
   0.32450599  0.63538704  0.86992946
   0.51479217  0.15640668  0.09745877
   0.49651879  0.84490810  0.91354552
   0.35726288  0.44309522  0.34424871
   0.64685169  0.56117514  0.65736147
   0.91214170  0.40241521  0.05654261
   0.09114083  0.59965751  0.93978105
   0.08677490  0.81227427  0.80987059
 
 position of ions in cartesian coordinates  (Angst):
  -0.28121000  4.45274000  1.52980000
   2.56141000  3.37046000 12.07944000
   4.35139000  3.06124000  2.15767000
  -2.26538000  5.05331000 11.40197000
   2.01740000  4.31741000  3.06621000
   0.29667000  3.56580000 10.48318000
   0.00331000 15.18997000  0.82864000
   2.33519000 -7.40309000 12.91777000
  -0.00220000  4.77888000  6.87676000
   2.30787000  3.07390000  6.69821000
   0.01463000  8.29295000  0.77328000
   2.29441000 -0.38435000 12.79103000
   6.42482000  1.30458000  0.18925000
  -4.09680000  6.49107000 13.58064000
  -1.78274000  4.41512000  8.02424000
   4.10090000  3.39510000  5.55659000
   1.77953000  7.10285000  1.06331000
   0.52656000  0.80030000 12.50623000
   0.81564000  1.00447000  0.61508000
   1.52412000  6.79162000 13.14024000
  -1.49948000  3.88846000  5.63071000
   3.82205000  3.91573000  7.94840000
   3.11144000  6.88615000  0.60405000
  -0.78898000  1.04768000 12.98151000
   1.76484000  1.98686000  1.17915000
   0.59950000  5.84114000 12.46979000
  -0.55412000  3.95093000  4.49394000
   2.92154000  3.75475000  9.11278000
   4.05603000  5.86987000  1.12881000
  -1.69916000  2.12368000 12.48802000
  -1.01840000 15.39115000  0.51006000
   3.34606000 -7.60705000 13.26789000
  -1.02043000  4.39212000  6.85262000
   3.33094000  3.44657000  6.72751000
   1.03126000  8.10879000  0.42965000
   1.28008000 -0.19403000 13.13912000
   5.64527000  2.88876000  0.11733000
  -3.30493000  4.91505000 13.53724000
   3.31280000  2.59854000  4.19576000
  -0.99668000  5.20031000  9.40410000
   0.98030000  6.31960000  2.42964000
   1.30798000  1.53678000 11.11234000
   1.32445000  3.15973000  1.55531000
   1.10352000  4.77491000 11.88526000
  -0.99259000  3.71846000  3.28494000
   3.47084000  3.65045000 10.27628000
   3.61986000  4.94647000  1.94382000
  -1.22994000  3.14399000 11.82828000
   2.98331000  1.69063000  1.32513000
  -0.62164000  6.09177000 12.42132000
   0.65792000  4.25408000  4.68069000
   1.66877000  3.64854000  8.93803000
   5.26571000  5.87555000  0.76880000
  -2.92748000  2.03409000 12.77804000
  -3.14776000  6.39378000 11.01167000
 


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


 k-point  1 :   0.1250 0.2500 0.2500  plane waves:   39832
 k-point  2 :   0.3750 0.2500 0.2500  plane waves:   39879
 k-point  3 :  -0.3750 0.2500 0.2500  plane waves:   39899
 k-point  4 :  -0.1250 0.2500 0.2500  plane waves:   39835
 k-point  5 :   0.1250-0.2500 0.2500  plane waves:   39874
 k-point  6 :   0.3750-0.2500 0.2500  plane waves:   39893
 k-point  7 :  -0.3750-0.2500 0.2500  plane waves:   39902
 k-point  8 :  -0.1250-0.2500 0.2500  plane waves:   39873

 maximum and minimum number of plane-waves per node :      3345     3302

 maximum number of plane-waves:     39902
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   29   IZMAX=   29
   IXMIN=  -13   IYMIN=  -29   IZMIN=  -29

 NGX is ok and might be reduce to  54
 NGY is ok and might be reduce to 118
 NGZ is ok and might be reduce to 118

 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   151075. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      22071. kBytes
   fftplans  :       5771. kBytes
   grid      :      17844. kBytes
   one-center:        155. kBytes
   wavefun   :      75234. kBytes
 
     INWAV:  cpu time    8.0702: real time    8.0811
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 59   NGZ = 59
  (NGX  =108   NGY  =240   NGZ  =240)
  gives a total of  87025 points

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


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


 Maximum index for augmentation-charges          747 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0031: real time    0.0030


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


    POTLOK:  cpu time    0.2959: real time    0.2977
    SETDIJ:  cpu time    0.0144: real time    0.0145
    TRIAL :  cpu time    7.5909: real time    7.6422
    CORREC:  cpu time    2.4209: real time    2.4283
    CHARGE:  cpu time    0.4710: real time    0.4712
    --------------------------------------------
      LOOP:  cpu time   10.8210: real time   10.8826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4002387E+03  (-0.3734548E-06)
 number of electron     263.9999993 magnetization      23.9999988
 augmentation part       31.0009045 magnetization      15.9390603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       263.48070931
  Ewald energy   TEWEN  =     13718.12350916
  -Hartree energ DENC   =    -27075.08444237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       821.63480332
  PAW double counting   =     24837.78768301   -24919.66178088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2500.47289675
  atomic energy  EATOM  =     14453.95366988
  ---------------------------------------------------
  free energy    TOTEN  =      -400.23874531 eV

  energy without entropy =     -400.23874531  energy(sigma->0) =     -400.23874531


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




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


    POTLOK:  cpu time    0.2973: real time    0.2979
    SETDIJ:  cpu time    0.0143: real time    0.0143
    TRIAL :  cpu time    7.6750: real time    7.6816
    CORREC:  cpu time    2.2879: real time    2.2897
    CHARGE:  cpu time    0.4713: real time    0.4716
    --------------------------------------------
      LOOP:  cpu time   10.7469: real time   10.7560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3708028E-06  (-0.2365992E-06)
 number of electron     263.9999993 magnetization      23.9999988
 augmentation part       31.0009214 magnetization      15.9390625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       263.48070931
  Ewald energy   TEWEN  =     13718.12350916
  -Hartree energ DENC   =    -27075.08639240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       821.63494225
  PAW double counting   =     24837.77995799   -24919.65507385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2500.47006804
  atomic energy  EATOM  =     14453.95366988
  ---------------------------------------------------
  free energy    TOTEN  =      -400.23874569 eV

  energy without entropy =     -400.23874569  energy(sigma->0) =     -400.23874569


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


  average scaling for gradient   1.0368


 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.5201  0.6991  0.9698  0.7215
  (the norm of the test charge is              1.0000)
       1 -51.4611       2 -51.7808       3 -51.4647       4 -51.6918       5 -51.4688
       6 -52.0412       7 -39.3310       8 -39.2836       9 -39.4344      10 -39.4608
      11 -39.4439      12 -39.4578      13 -57.1145      14 -57.0437      15 -57.1767
      16 -57.1767      17 -57.1940      18 -57.1976      19 -56.8000      20 -56.8009
      21 -56.8931      22 -56.8966      23 -56.9135      24 -56.9463      25 -59.4157
      26 -59.3852      27 -59.4586      28 -59.4544      29 -59.4731      30 -59.5234
      31 -56.3557      32 -56.3288      33 -56.4568      34 -56.4598      35 -56.4769
      36 -56.4647      37 -93.1226      38 -93.3230      39 -93.1385      40 -93.3156
      41 -93.1362      42 -93.2771      43 -78.6137      44 -78.6756      45 -78.6519
      46 -78.5136      47 -78.6624      48 -78.5399      49 -78.0364      50 -77.9027
      51 -78.0696      52 -78.1529      53 -78.0578      54 -78.1259      55 -76.5436
 
 
 
 E-fermi :  -1.4595     XC(G=0):  -4.8295     alpha+bet : -3.8511


 spin component 1

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9005      1.00000
      2     -24.8881      1.00000
      3     -24.8264      1.00000
      4     -24.7940      1.00000
      5     -24.7846      1.00000
      6     -24.7358      1.00000
      7     -22.5432      1.00000
      8     -22.4968      1.00000
      9     -22.4825      1.00000
     10     -22.4807      1.00000
     11     -22.4573      1.00000
     12     -22.4446      1.00000
     13     -19.3015      1.00000
     14     -19.2875      1.00000
     15     -19.2708      1.00000
     16     -19.0972      1.00000
     17     -17.4310      1.00000
     18     -17.3965      1.00000
     19     -17.3152      1.00000
     20     -16.7537      1.00000
     21     -16.7304      1.00000
     22     -16.6281      1.00000
     23     -15.7383      1.00000
     24     -15.6858      1.00000
     25     -15.6145      1.00000
     26     -14.0845      1.00000
     27     -14.0748      1.00000
     28     -14.0318      1.00000
     29     -13.9233      1.00000
     30     -13.8802      1.00000
     31     -13.8264      1.00000
     32     -12.2903      1.00000
     33     -12.2847      1.00000
     34     -12.2033      1.00000
     35     -12.1574      1.00000
     36     -12.1173      1.00000
     37     -12.0908      1.00000
     38     -11.4945      1.00000
     39     -11.4143      1.00000
     40     -11.2916      1.00000
     41     -10.5884      1.00000
     42     -10.3986      1.00000
     43     -10.3503      1.00000
     44     -10.0379      1.00000
     45      -9.9840      1.00000
     46      -9.8982      1.00000
     47      -9.8162      1.00000
     48      -9.7494      1.00000
     49      -9.7044      1.00000
     50      -9.6083      1.00000
     51      -9.5542      1.00000
     52      -9.4537      1.00000
     53      -9.1005      1.00000
     54      -9.0358      1.00000
     55      -8.9980      1.00000
     56      -8.8207      1.00000
     57      -8.7875      1.00000
     58      -8.6845      1.00000
     59      -8.6465      1.00000
     60      -8.5792      1.00000
     61      -8.4188      1.00000
     62      -8.0445      1.00000
     63      -7.9592      1.00000
     64      -7.8546      1.00000
     65      -7.6551      1.00000
     66      -7.5130      1.00000
     67      -7.4781      1.00000
     68      -7.4246      1.00000
     69      -7.3486      1.00000
     70      -7.3031      1.00000
     71      -7.0820      1.00000
     72      -7.0495      1.00000
     73      -6.9541      1.00000
     74      -6.6899      1.00000
     75      -6.5682      1.00000
     76      -6.5473      1.00000
     77      -6.5096      1.00000
     78      -6.4673      1.00000
     79      -6.4282      1.00000
     80      -6.3999      1.00000
     81      -6.3290      1.00000
     82      -6.2899      1.00000
     83      -6.2277      1.00000
     84      -6.1708      1.00000
     85      -6.1251      1.00000
     86      -6.0364      1.00000
     87      -5.9856      1.00000
     88      -5.9347      1.00000
     89      -5.9090      1.00000
     90      -5.8212      1.00000
     91      -5.7236      1.00000
     92      -5.6608      1.00000
     93      -5.5862      1.00000
     94      -5.4794      1.00000
     95      -5.4367      1.00000
     96      -5.4240      1.00000
     97      -5.3751      1.00000
     98      -5.3175      1.00000
     99      -5.2640      1.00000
    100      -5.1377      1.00000
    101      -5.0895      1.00000
    102      -5.0533      1.00000
    103      -5.0081      1.00000
    104      -4.9546      1.00000
    105      -4.9186      1.00000
    106      -4.7875      1.00000
    107      -4.7235      1.00000
    108      -4.6823      1.00000
    109      -4.6529      1.00000
    110      -4.5931      1.00000
    111      -4.5536      1.00000
    112      -4.5183      1.00000
    113      -4.3856      1.00000
    114      -4.3386      1.00000
    115      -4.2758      1.00000
    116      -4.2360      1.00000
    117      -4.2168      1.00000
    118      -4.1686      1.00000
    119      -4.0775      1.00000
    120      -4.0156      1.00000
    121      -3.9469      1.00000
    122      -3.8972      1.00000
    123      -3.8490      1.00000
    124      -3.7635      1.00000
    125      -3.6724      1.00000
    126      -3.6188      1.00000
    127      -3.5877      1.00000
    128      -3.5371      1.00000
    129      -3.5112      1.00000
    130      -3.4676      1.00000
    131      -3.3037      1.00000
    132      -3.0800      1.00000
    133      -2.9896      1.00000
    134      -2.6785      1.00000
    135      -2.5982      1.00000
    136      -2.4815      1.00000
    137      -2.3784      1.00000
    138      -2.3163      1.00000
    139      -2.2113      1.00000
    140      -2.1888      1.00000
    141      -2.0320      1.00000
    142      -1.8910      1.00000
    143      -1.7634      1.00000
    144      -1.5652      1.00000
    145      -0.5953      0.00000
    146      -0.3796      0.00000
    147      -0.3148      0.00000
    148      -0.2092      0.00000
    149       1.1060      0.00000
    150       1.1502      0.00000
    151       1.2436      0.00000
    152       1.2913      0.00000
    153       1.3438      0.00000
    154       1.4177      0.00000
    155       2.0945      0.00000
    156       2.1786      0.00000
    157       2.3627      0.00000
    158       2.6791      0.00000
    159       2.7593      0.00000
    160       2.8324      0.00000
    161       2.9323      0.00000
    162       3.0517      0.00000
    163       3.0873      0.00000
    164       3.1283      0.00000
    165       3.1973      0.00000
    166       3.3074      0.00000
    167       3.3311      0.00000
    168       3.3809      0.00000
    169       3.4986      0.00000
    170       3.6519      0.00000
    171       3.7835      0.00000
    172       3.9492      0.00000
    173       4.0376      0.00000
    174       4.1778      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8797      1.00000
      2     -24.8718      1.00000
      3     -24.8443      1.00000
      4     -24.7974      1.00000
      5     -24.7955      1.00000
      6     -24.7384      1.00000
      7     -22.5508      1.00000
      8     -22.5092      1.00000
      9     -22.4935      1.00000
     10     -22.4917      1.00000
     11     -22.4401      1.00000
     12     -22.4255      1.00000
     13     -19.3095      1.00000
     14     -19.2949      1.00000
     15     -19.2772      1.00000
     16     -19.0928      1.00000
     17     -17.4442      1.00000
     18     -17.4071      1.00000
     19     -17.3259      1.00000
     20     -16.7319      1.00000
     21     -16.7190      1.00000
     22     -16.6117      1.00000
     23     -15.6718      1.00000
     24     -15.6577      1.00000
     25     -15.5930      1.00000
     26     -14.1232      1.00000
     27     -14.0831      1.00000
     28     -14.0403      1.00000
     29     -13.8814      1.00000
     30     -13.8648      1.00000
     31     -13.8268      1.00000
     32     -12.3476      1.00000
     33     -12.3157      1.00000
     34     -12.2409      1.00000
     35     -12.1996      1.00000
     36     -12.1546      1.00000
     37     -12.1291      1.00000
     38     -11.4942      1.00000
     39     -11.4118      1.00000
     40     -11.3649      1.00000
     41     -10.5525      1.00000
     42     -10.4101      1.00000
     43     -10.3765      1.00000
     44     -10.0193      1.00000
     45      -9.9574      1.00000
     46      -9.8513      1.00000
     47      -9.8241      1.00000
     48      -9.7668      1.00000
     49      -9.6827      1.00000
     50      -9.6551      1.00000
     51      -9.5459      1.00000
     52      -9.4326      1.00000
     53      -9.0733      1.00000
     54      -9.0159      1.00000
     55      -8.9431      1.00000
     56      -8.7975      1.00000
     57      -8.7442      1.00000
     58      -8.7002      1.00000
     59      -8.6022      1.00000
     60      -8.4796      1.00000
     61      -8.4054      1.00000
     62      -8.1078      1.00000
     63      -8.0711      1.00000
     64      -7.9461      1.00000
     65      -7.6978      1.00000
     66      -7.6184      1.00000
     67      -7.5824      1.00000
     68      -7.5358      1.00000
     69      -7.2676      1.00000
     70      -7.2374      1.00000
     71      -7.0457      1.00000
     72      -7.0236      1.00000
     73      -6.9972      1.00000
     74      -6.6680      1.00000
     75      -6.5654      1.00000
     76      -6.5001      1.00000
     77      -6.4747      1.00000
     78      -6.4220      1.00000
     79      -6.3815      1.00000
     80      -6.3255      1.00000
     81      -6.3110      1.00000
     82      -6.2247      1.00000
     83      -6.1442      1.00000
     84      -6.0878      1.00000
     85      -6.0410      1.00000
     86      -5.9655      1.00000
     87      -5.9328      1.00000
     88      -5.8746      1.00000
     89      -5.7873      1.00000
     90      -5.7441      1.00000
     91      -5.7168      1.00000
     92      -5.6224      1.00000
     93      -5.5817      1.00000
     94      -5.5519      1.00000
     95      -5.5168      1.00000
     96      -5.4014      1.00000
     97      -5.3668      1.00000
     98      -5.3252      1.00000
     99      -5.2847      1.00000
    100      -5.2208      1.00000
    101      -5.1124      1.00000
    102      -5.0666      1.00000
    103      -4.9959      1.00000
    104      -4.9749      1.00000
    105      -4.9024      1.00000
    106      -4.8290      1.00000
    107      -4.7309      1.00000
    108      -4.6964      1.00000
    109      -4.6468      1.00000
    110      -4.6100      1.00000
    111      -4.5343      1.00000
    112      -4.5273      1.00000
    113      -4.4229      1.00000
    114      -4.3750      1.00000
    115      -4.2910      1.00000
    116      -4.2736      1.00000
    117      -4.2293      1.00000
    118      -4.1800      1.00000
    119      -4.1218      1.00000
    120      -4.0596      1.00000
    121      -4.0194      1.00000
    122      -3.9600      1.00000
    123      -3.8790      1.00000
    124      -3.7592      1.00000
    125      -3.6895      1.00000
    126      -3.6247      1.00000
    127      -3.6023      1.00000
    128      -3.5908      1.00000
    129      -3.5396      1.00000
    130      -3.3840      1.00000
    131      -3.3354      1.00000
    132      -3.2147      1.00000
    133      -2.9736      1.00000
    134      -2.7067      1.00000
    135      -2.5958      1.00000
    136      -2.5178      1.00000
    137      -2.3695      1.00000
    138      -2.3160      1.00000
    139      -2.2406      1.00000
    140      -2.1533      1.00000
    141      -2.0743      1.00000
    142      -1.8630      1.00000
    143      -1.7154      1.00000
    144      -1.6480      1.00000
    145      -0.6093      0.00000
    146      -0.3613      0.00000
    147      -0.2937      0.00000
    148      -0.1862      0.00000
    149       1.1116      0.00000
    150       1.1394      0.00000
    151       1.2938      0.00000
    152       1.3399      0.00000
    153       1.4105      0.00000
    154       1.4739      0.00000
    155       2.3115      0.00000
    156       2.4184      0.00000
    157       2.5108      0.00000
    158       2.7372      0.00000
    159       2.8416      0.00000
    160       2.9109      0.00000
    161       2.9609      0.00000
    162       3.0350      0.00000
    163       3.0538      0.00000
    164       3.1532      0.00000
    165       3.1738      0.00000
    166       3.2598      0.00000
    167       3.2858      0.00000
    168       3.3508      0.00000
    169       3.5912      0.00000
    170       3.7151      0.00000
    171       3.7716      0.00000
    172       3.9075      0.00000
    173       3.9759      0.00000
    174       4.0447      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8798      1.00000
      2     -24.8717      1.00000
      3     -24.8444      1.00000
      4     -24.7973      1.00000
      5     -24.7956      1.00000
      6     -24.7385      1.00000
      7     -22.5508      1.00000
      8     -22.5092      1.00000
      9     -22.4937      1.00000
     10     -22.4915      1.00000
     11     -22.4401      1.00000
     12     -22.4255      1.00000
     13     -19.3089      1.00000
     14     -19.2953      1.00000
     15     -19.2774      1.00000
     16     -19.0927      1.00000
     17     -17.4426      1.00000
     18     -17.4085      1.00000
     19     -17.3258      1.00000
     20     -16.7333      1.00000
     21     -16.7187      1.00000
     22     -16.6115      1.00000
     23     -15.6956      1.00000
     24     -15.6360      1.00000
     25     -15.5864      1.00000
     26     -14.1721      1.00000
     27     -14.0722      1.00000
     28     -14.0249      1.00000
     29     -13.8985      1.00000
     30     -13.8568      1.00000
     31     -13.7931      1.00000
     32     -12.3810      1.00000
     33     -12.2945      1.00000
     34     -12.2291      1.00000
     35     -12.2017      1.00000
     36     -12.1395      1.00000
     37     -12.1315      1.00000
     38     -11.5497      1.00000
     39     -11.4479      1.00000
     40     -11.3048      1.00000
     41     -10.4782      1.00000
     42     -10.4499      1.00000
     43     -10.3803      1.00000
     44     -10.0198      1.00000
     45      -9.9467      1.00000
     46      -9.9152      1.00000
     47      -9.8047      1.00000
     48      -9.7480      1.00000
     49      -9.6986      1.00000
     50      -9.6325      1.00000
     51      -9.5384      1.00000
     52      -9.4333      1.00000
     53      -9.0566      1.00000
     54      -9.0066      1.00000
     55      -8.9017      1.00000
     56      -8.8621      1.00000
     57      -8.7674      1.00000
     58      -8.7282      1.00000
     59      -8.5884      1.00000
     60      -8.4697      1.00000
     61      -8.4342      1.00000
     62      -8.0995      1.00000
     63      -8.0737      1.00000
     64      -7.9403      1.00000
     65      -7.7113      1.00000
     66      -7.6228      1.00000
     67      -7.6045      1.00000
     68      -7.4253      1.00000
     69      -7.2794      1.00000
     70      -7.1437      1.00000
     71      -7.0932      1.00000
     72      -7.0485      1.00000
     73      -7.0152      1.00000
     74      -6.6561      1.00000
     75      -6.5954      1.00000
     76      -6.5576      1.00000
     77      -6.4743      1.00000
     78      -6.4313      1.00000
     79      -6.3750      1.00000
     80      -6.3536      1.00000
     81      -6.3005      1.00000
     82      -6.1896      1.00000
     83      -6.1621      1.00000
     84      -6.0817      1.00000
     85      -6.0396      1.00000
     86      -5.9863      1.00000
     87      -5.9085      1.00000
     88      -5.8536      1.00000
     89      -5.7731      1.00000
     90      -5.7227      1.00000
     91      -5.6736      1.00000
     92      -5.6186      1.00000
     93      -5.5734      1.00000
     94      -5.5547      1.00000
     95      -5.5231      1.00000
     96      -5.4820      1.00000
     97      -5.3525      1.00000
     98      -5.3264      1.00000
     99      -5.2804      1.00000
    100      -5.2172      1.00000
    101      -5.1621      1.00000
    102      -5.0787      1.00000
    103      -5.0222      1.00000
    104      -4.9691      1.00000
    105      -4.8786      1.00000
    106      -4.7841      1.00000
    107      -4.7176      1.00000
    108      -4.6855      1.00000
    109      -4.6594      1.00000
    110      -4.6010      1.00000
    111      -4.5224      1.00000
    112      -4.5041      1.00000
    113      -4.4276      1.00000
    114      -4.3673      1.00000
    115      -4.3001      1.00000
    116      -4.2622      1.00000
    117      -4.2361      1.00000
    118      -4.1864      1.00000
    119      -4.1384      1.00000
    120      -4.0500      1.00000
    121      -4.0233      1.00000
    122      -3.9727      1.00000
    123      -3.9049      1.00000
    124      -3.7539      1.00000
    125      -3.7003      1.00000
    126      -3.6638      1.00000
    127      -3.6051      1.00000
    128      -3.5746      1.00000
    129      -3.5510      1.00000
    130      -3.4145      1.00000
    131      -3.3258      1.00000
    132      -3.1639      1.00000
    133      -2.8829      1.00000
    134      -2.7810      1.00000
    135      -2.5964      1.00000
    136      -2.5201      1.00000
    137      -2.3691      1.00000
    138      -2.3079      1.00000
    139      -2.2371      1.00000
    140      -2.1263      1.00000
    141      -2.0271      1.00000
    142      -1.9492      1.00000
    143      -1.7673      1.00000
    144      -1.5937      1.00000
    145      -0.6072      0.00000
    146      -0.3569      0.00000
    147      -0.2957      0.00000
    148      -0.1879      0.00000
    149       1.1134      0.00000
    150       1.1359      0.00000
    151       1.2841      0.00000
    152       1.3615      0.00000
    153       1.4019      0.00000
    154       1.4715      0.00000
    155       2.2801      0.00000
    156       2.4658      0.00000
    157       2.5837      0.00000
    158       2.6875      0.00000
    159       2.8478      0.00000
    160       2.8690      0.00000
    161       2.9059      0.00000
    162       3.0032      0.00000
    163       3.0638      0.00000
    164       3.1569      0.00000
    165       3.2445      0.00000
    166       3.2925      0.00000
    167       3.3003      0.00000
    168       3.3549      0.00000
    169       3.5463      0.00000
    170       3.6459      0.00000
    171       3.7323      0.00000
    172       3.9219      0.00000
    173       3.9683      0.00000
    174       4.0767      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9005      1.00000
      2     -24.8880      1.00000
      3     -24.8264      1.00000
      4     -24.7940      1.00000
      5     -24.7846      1.00000
      6     -24.7358      1.00000
      7     -22.5432      1.00000
      8     -22.4968      1.00000
      9     -22.4827      1.00000
     10     -22.4806      1.00000
     11     -22.4573      1.00000
     12     -22.4446      1.00000
     13     -19.3009      1.00000
     14     -19.2879      1.00000
     15     -19.2711      1.00000
     16     -19.0972      1.00000
     17     -17.4293      1.00000
     18     -17.3978      1.00000
     19     -17.3152      1.00000
     20     -16.7557      1.00000
     21     -16.7294      1.00000
     22     -16.6281      1.00000
     23     -15.7546      1.00000
     24     -15.6661      1.00000
     25     -15.6136      1.00000
     26     -14.1417      1.00000
     27     -14.0602      1.00000
     28     -14.0069      1.00000
     29     -13.9572      1.00000
     30     -13.8541      1.00000
     31     -13.7984      1.00000
     32     -12.3015      1.00000
     33     -12.2711      1.00000
     34     -12.2185      1.00000
     35     -12.1603      1.00000
     36     -12.1243      1.00000
     37     -12.0607      1.00000
     38     -11.5488      1.00000
     39     -11.4206      1.00000
     40     -11.2600      1.00000
     41     -10.5124      1.00000
     42     -10.4614      1.00000
     43     -10.3247      1.00000
     44     -10.0402      1.00000
     45     -10.0095      1.00000
     46      -9.9222      1.00000
     47      -9.8256      1.00000
     48      -9.7239      1.00000
     49      -9.6645      1.00000
     50      -9.6244      1.00000
     51      -9.5599      1.00000
     52      -9.4510      1.00000
     53      -9.0811      1.00000
     54      -9.0246      1.00000
     55      -8.9603      1.00000
     56      -8.8926      1.00000
     57      -8.7904      1.00000
     58      -8.7023      1.00000
     59      -8.6579      1.00000
     60      -8.5577      1.00000
     61      -8.4490      1.00000
     62      -8.0576      1.00000
     63      -7.9382      1.00000
     64      -7.8563      1.00000
     65      -7.6264      1.00000
     66      -7.5385      1.00000
     67      -7.4734      1.00000
     68      -7.4396      1.00000
     69      -7.3101      1.00000
     70      -7.2121      1.00000
     71      -7.1195      1.00000
     72      -7.0213      1.00000
     73      -6.9992      1.00000
     74      -6.6398      1.00000
     75      -6.6325      1.00000
     76      -6.5920      1.00000
     77      -6.5324      1.00000
     78      -6.4791      1.00000
     79      -6.4311      1.00000
     80      -6.4059      1.00000
     81      -6.3402      1.00000
     82      -6.2759      1.00000
     83      -6.1987      1.00000
     84      -6.1692      1.00000
     85      -6.1228      1.00000
     86      -6.0360      1.00000
     87      -5.9853      1.00000
     88      -5.9338      1.00000
     89      -5.8845      1.00000
     90      -5.7526      1.00000
     91      -5.7257      1.00000
     92      -5.6462      1.00000
     93      -5.6394      1.00000
     94      -5.5001      1.00000
     95      -5.4567      1.00000
     96      -5.4141      1.00000
     97      -5.3780      1.00000
     98      -5.3485      1.00000
     99      -5.2296      1.00000
    100      -5.1931      1.00000
    101      -5.0753      1.00000
    102      -5.0497      1.00000
    103      -5.0108      1.00000
    104      -4.9628      1.00000
    105      -4.8345      1.00000
    106      -4.8026      1.00000
    107      -4.7286      1.00000
    108      -4.6838      1.00000
    109      -4.6456      1.00000
    110      -4.5990      1.00000
    111      -4.5568      1.00000
    112      -4.4877      1.00000
    113      -4.3798      1.00000
    114      -4.3431      1.00000
    115      -4.2872      1.00000
    116      -4.2292      1.00000
    117      -4.2129      1.00000
    118      -4.1657      1.00000
    119      -4.0770      1.00000
    120      -4.0014      1.00000
    121      -3.9804      1.00000
    122      -3.9318      1.00000
    123      -3.8531      1.00000
    124      -3.7693      1.00000
    125      -3.6959      1.00000
    126      -3.6416      1.00000
    127      -3.5695      1.00000
    128      -3.5165      1.00000
    129      -3.5084      1.00000
    130      -3.4725      1.00000
    131      -3.3244      1.00000
    132      -3.0799      1.00000
    133      -2.8545      1.00000
    134      -2.7691      1.00000
    135      -2.5882      1.00000
    136      -2.4599      1.00000
    137      -2.3795      1.00000
    138      -2.3190      1.00000
    139      -2.2160      1.00000
    140      -2.1902      1.00000
    141      -2.0108      1.00000
    142      -1.9318      1.00000
    143      -1.7801      1.00000
    144      -1.5459      1.00000
    145      -0.5943      0.00000
    146      -0.3767      0.00000
    147      -0.3130      0.00000
    148      -0.2125      0.00000
    149       1.1062      0.00000
    150       1.1461      0.00000
    151       1.2439      0.00000
    152       1.2931      0.00000
    153       1.3445      0.00000
    154       1.4136      0.00000
    155       2.0571      0.00000
    156       2.2513      0.00000
    157       2.4908      0.00000
    158       2.5517      0.00000
    159       2.6589      0.00000
    160       2.8977      0.00000
    161       2.9470      0.00000
    162       2.9578      0.00000
    163       3.0717      0.00000
    164       3.1683      0.00000
    165       3.2064      0.00000
    166       3.2294      0.00000
    167       3.3342      0.00000
    168       3.4203      0.00000
    169       3.5919      0.00000
    170       3.6877      0.00000
    171       3.8361      0.00000
    172       3.8908      0.00000
    173       4.0214      0.00000
    174       4.1609      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9005      1.00000
      2     -24.8880      1.00000
      3     -24.8264      1.00000
      4     -24.7941      1.00000
      5     -24.7846      1.00000
      6     -24.7358      1.00000
      7     -22.5432      1.00000
      8     -22.4969      1.00000
      9     -22.4826      1.00000
     10     -22.4807      1.00000
     11     -22.4573      1.00000
     12     -22.4446      1.00000
     13     -19.3005      1.00000
     14     -19.2878      1.00000
     15     -19.2717      1.00000
     16     -19.0971      1.00000
     17     -17.4307      1.00000
     18     -17.3966      1.00000
     19     -17.3152      1.00000
     20     -16.7554      1.00000
     21     -16.7299      1.00000
     22     -16.6270      1.00000
     23     -15.7601      1.00000
     24     -15.6694      1.00000
     25     -15.6055      1.00000
     26     -14.1304      1.00000
     27     -14.0681      1.00000
     28     -14.0058      1.00000
     29     -13.9640      1.00000
     30     -13.8539      1.00000
     31     -13.7979      1.00000
     32     -12.3040      1.00000
     33     -12.2795      1.00000
     34     -12.2066      1.00000
     35     -12.1424      1.00000
     36     -12.1095      1.00000
     37     -12.0874      1.00000
     38     -11.5781      1.00000
     39     -11.3558      1.00000
     40     -11.3017      1.00000
     41     -10.5459      1.00000
     42     -10.4624      1.00000
     43     -10.2937      1.00000
     44     -10.0445      1.00000
     45      -9.9670      1.00000
     46      -9.9261      1.00000
     47      -9.8086      1.00000
     48      -9.7610      1.00000
     49      -9.6697      1.00000
     50      -9.6425      1.00000
     51      -9.5455      1.00000
     52      -9.4518      1.00000
     53      -9.1084      1.00000
     54      -9.0199      1.00000
     55      -8.9383      1.00000
     56      -8.8713      1.00000
     57      -8.8109      1.00000
     58      -8.7010      1.00000
     59      -8.6513      1.00000
     60      -8.5611      1.00000
     61      -8.4501      1.00000
     62      -8.0655      1.00000
     63      -7.9357      1.00000
     64      -7.8475      1.00000
     65      -7.6337      1.00000
     66      -7.5498      1.00000
     67      -7.4893      1.00000
     68      -7.4160      1.00000
     69      -7.2952      1.00000
     70      -7.2417      1.00000
     71      -7.1376      1.00000
     72      -7.0111      1.00000
     73      -6.9778      1.00000
     74      -6.6603      1.00000
     75      -6.6171      1.00000
     76      -6.5573      1.00000
     77      -6.5470      1.00000
     78      -6.4809      1.00000
     79      -6.4413      1.00000
     80      -6.3735      1.00000
     81      -6.3417      1.00000
     82      -6.2610      1.00000
     83      -6.2252      1.00000
     84      -6.1742      1.00000
     85      -6.1229      1.00000
     86      -6.0899      1.00000
     87      -5.9696      1.00000
     88      -5.9436      1.00000
     89      -5.8119      1.00000
     90      -5.7598      1.00000
     91      -5.7261      1.00000
     92      -5.6850      1.00000
     93      -5.6118      1.00000
     94      -5.5211      1.00000
     95      -5.4379      1.00000
     96      -5.4175      1.00000
     97      -5.3770      1.00000
     98      -5.3440      1.00000
     99      -5.2352      1.00000
    100      -5.1827      1.00000
    101      -5.1069      1.00000
    102      -5.0438      1.00000
    103      -5.0146      1.00000
    104      -4.9670      1.00000
    105      -4.8781      1.00000
    106      -4.7562      1.00000
    107      -4.7345      1.00000
    108      -4.6846      1.00000
    109      -4.6520      1.00000
    110      -4.6037      1.00000
    111      -4.5251      1.00000
    112      -4.5128      1.00000
    113      -4.3645      1.00000
    114      -4.3319      1.00000
    115      -4.2901      1.00000
    116      -4.2441      1.00000
    117      -4.2230      1.00000
    118      -4.1783      1.00000
    119      -4.0465      1.00000
    120      -4.0096      1.00000
    121      -3.9586      1.00000
    122      -3.9070      1.00000
    123      -3.8280      1.00000
    124      -3.8024      1.00000
    125      -3.7081      1.00000
    126      -3.6353      1.00000
    127      -3.5766      1.00000
    128      -3.5212      1.00000
    129      -3.5024      1.00000
    130      -3.4668      1.00000
    131      -3.3262      1.00000
    132      -3.1111      1.00000
    133      -2.9038      1.00000
    134      -2.6985      1.00000
    135      -2.6227      1.00000
    136      -2.4370      1.00000
    137      -2.3807      1.00000
    138      -2.3199      1.00000
    139      -2.2109      1.00000
    140      -2.1950      1.00000
    141      -2.0114      1.00000
    142      -1.9135      1.00000
    143      -1.7869      1.00000
    144      -1.5494      1.00000
    145      -0.5934      0.00000
    146      -0.3785      0.00000
    147      -0.3167      0.00000
    148      -0.2130      0.00000
    149       1.1069      0.00000
    150       1.1490      0.00000
    151       1.2368      0.00000
    152       1.2848      0.00000
    153       1.3542      0.00000
    154       1.4184      0.00000
    155       2.0651      0.00000
    156       2.2091      0.00000
    157       2.4563      0.00000
    158       2.5781      0.00000
    159       2.7511      0.00000
    160       2.8970      0.00000
    161       2.9422      0.00000
    162       3.0087      0.00000
    163       3.0584      0.00000
    164       3.1673      0.00000
    165       3.1812      0.00000
    166       3.2888      0.00000
    167       3.3597      0.00000
    168       3.3836      0.00000
    169       3.4595      0.00000
    170       3.6382      0.00000
    171       3.7945      0.00000
    172       3.9145      0.00000
    173       3.9673      0.00000
    174       4.1203      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8797      1.00000
      2     -24.8718      1.00000
      3     -24.8443      1.00000
      4     -24.7973      1.00000
      5     -24.7956      1.00000
      6     -24.7384      1.00000
      7     -22.5508      1.00000
      8     -22.5092      1.00000
      9     -22.4938      1.00000
     10     -22.4914      1.00000
     11     -22.4401      1.00000
     12     -22.4255      1.00000
     13     -19.3095      1.00000
     14     -19.2956      1.00000
     15     -19.2763      1.00000
     16     -19.0929      1.00000
     17     -17.4438      1.00000
     18     -17.4074      1.00000
     19     -17.3259      1.00000
     20     -16.7320      1.00000
     21     -16.7192      1.00000
     22     -16.6118      1.00000
     23     -15.6806      1.00000
     24     -15.6571      1.00000
     25     -15.5826      1.00000
     26     -14.1327      1.00000
     27     -14.1078      1.00000
     28     -13.9958      1.00000
     29     -13.9166      1.00000
     30     -13.8762      1.00000
     31     -13.7908      1.00000
     32     -12.3508      1.00000
     33     -12.3169      1.00000
     34     -12.2280      1.00000
     35     -12.2062      1.00000
     36     -12.1530      1.00000
     37     -12.1222      1.00000
     38     -11.5506      1.00000
     39     -11.4110      1.00000
     40     -11.3303      1.00000
     41     -10.5200      1.00000
     42     -10.4268      1.00000
     43     -10.3685      1.00000
     44     -10.0199      1.00000
     45      -9.9549      1.00000
     46      -9.8822      1.00000
     47      -9.8310      1.00000
     48      -9.7477      1.00000
     49      -9.6928      1.00000
     50      -9.6461      1.00000
     51      -9.5391      1.00000
     52      -9.4347      1.00000
     53      -9.0806      1.00000
     54      -8.9805      1.00000
     55      -8.9142      1.00000
     56      -8.8635      1.00000
     57      -8.7505      1.00000
     58      -8.6992      1.00000
     59      -8.5866      1.00000
     60      -8.4682      1.00000
     61      -8.4494      1.00000
     62      -8.1033      1.00000
     63      -8.0684      1.00000
     64      -7.9451      1.00000
     65      -7.7113      1.00000
     66      -7.6029      1.00000
     67      -7.5939      1.00000
     68      -7.4587      1.00000
     69      -7.2945      1.00000
     70      -7.1541      1.00000
     71      -7.1032      1.00000
     72      -7.0467      1.00000
     73      -7.0107      1.00000
     74      -6.6562      1.00000
     75      -6.5916      1.00000
     76      -6.5111      1.00000
     77      -6.4928      1.00000
     78      -6.4419      1.00000
     79      -6.3862      1.00000
     80      -6.3397      1.00000
     81      -6.3039      1.00000
     82      -6.1858      1.00000
     83      -6.1303      1.00000
     84      -6.1004      1.00000
     85      -6.0255      1.00000
     86      -5.9949      1.00000
     87      -5.9057      1.00000
     88      -5.8482      1.00000
     89      -5.7655      1.00000
     90      -5.7314      1.00000
     91      -5.6617      1.00000
     92      -5.6396      1.00000
     93      -5.5896      1.00000
     94      -5.5729      1.00000
     95      -5.5135      1.00000
     96      -5.4968      1.00000
     97      -5.3541      1.00000
     98      -5.3204      1.00000
     99      -5.2848      1.00000
    100      -5.2238      1.00000
    101      -5.1354      1.00000
    102      -5.0801      1.00000
    103      -4.9916      1.00000
    104      -4.9623      1.00000
    105      -4.8904      1.00000
    106      -4.8110      1.00000
    107      -4.7318      1.00000
    108      -4.6970      1.00000
    109      -4.6301      1.00000
    110      -4.6055      1.00000
    111      -4.5426      1.00000
    112      -4.5047      1.00000
    113      -4.3967      1.00000
    114      -4.3685      1.00000
    115      -4.2861      1.00000
    116      -4.2612      1.00000
    117      -4.2388      1.00000
    118      -4.2079      1.00000
    119      -4.1218      1.00000
    120      -4.0630      1.00000
    121      -4.0254      1.00000
    122      -3.9632      1.00000
    123      -3.8955      1.00000
    124      -3.7620      1.00000
    125      -3.6994      1.00000
    126      -3.6421      1.00000
    127      -3.6030      1.00000
    128      -3.5883      1.00000
    129      -3.5668      1.00000
    130      -3.4126      1.00000
    131      -3.3237      1.00000
    132      -3.1231      1.00000
    133      -2.9717      1.00000
    134      -2.7431      1.00000
    135      -2.6202      1.00000
    136      -2.4957      1.00000
    137      -2.3645      1.00000
    138      -2.3053      1.00000
    139      -2.2355      1.00000
    140      -2.1493      1.00000
    141      -2.0459      1.00000
    142      -1.9170      1.00000
    143      -1.7192      1.00000
    144      -1.6308      1.00000
    145      -0.6127      0.00000
    146      -0.3599      0.00000
    147      -0.2958      0.00000
    148      -0.1840      0.00000
    149       1.1137      0.00000
    150       1.1396      0.00000
    151       1.2695      0.00000
    152       1.3562      0.00000
    153       1.4191      0.00000
    154       1.4679      0.00000
    155       2.3191      0.00000
    156       2.3967      0.00000
    157       2.5731      0.00000
    158       2.7188      0.00000
    159       2.8561      0.00000
    160       2.8910      0.00000
    161       2.9435      0.00000
    162       3.0142      0.00000
    163       3.0671      0.00000
    164       3.1177      0.00000
    165       3.2048      0.00000
    166       3.2651      0.00000
    167       3.3029      0.00000
    168       3.3586      0.00000
    169       3.5576      0.00000
    170       3.7351      0.00000
    171       3.7705      0.00000
    172       3.8519      0.00000
    173       3.9231      0.00000
    174       4.0200      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8798      1.00000
      2     -24.8717      1.00000
      3     -24.8444      1.00000
      4     -24.7974      1.00000
      5     -24.7955      1.00000
      6     -24.7385      1.00000
      7     -22.5508      1.00000
      8     -22.5092      1.00000
      9     -22.4937      1.00000
     10     -22.4915      1.00000
     11     -22.4401      1.00000
     12     -22.4255      1.00000
     13     -19.3099      1.00000
     14     -19.2952      1.00000
     15     -19.2763      1.00000
     16     -19.0930      1.00000
     17     -17.4428      1.00000
     18     -17.4084      1.00000
     19     -17.3258      1.00000
     20     -16.7327      1.00000
     21     -16.7184      1.00000
     22     -16.6119      1.00000
     23     -15.6913      1.00000
     24     -15.6385      1.00000
     25     -15.5903      1.00000
     26     -14.1582      1.00000
     27     -14.0685      1.00000
     28     -14.0207      1.00000
     29     -13.9036      1.00000
     30     -13.8642      1.00000
     31     -13.8049      1.00000
     32     -12.3689      1.00000
     33     -12.2958      1.00000
     34     -12.2313      1.00000
     35     -12.1972      1.00000
     36     -12.1663      1.00000
     37     -12.1134      1.00000
     38     -11.5382      1.00000
     39     -11.4633      1.00000
     40     -11.2948      1.00000
     41     -10.5131      1.00000
     42     -10.4281      1.00000
     43     -10.3728      1.00000
     44     -10.0354      1.00000
     45      -9.9389      1.00000
     46      -9.8886      1.00000
     47      -9.8374      1.00000
     48      -9.7319      1.00000
     49      -9.6833      1.00000
     50      -9.6335      1.00000
     51      -9.5653      1.00000
     52      -9.4356      1.00000
     53      -9.0795      1.00000
     54      -8.9711      1.00000
     55      -8.9286      1.00000
     56      -8.8702      1.00000
     57      -8.7291      1.00000
     58      -8.7090      1.00000
     59      -8.5974      1.00000
     60      -8.4730      1.00000
     61      -8.4314      1.00000
     62      -8.0944      1.00000
     63      -8.0757      1.00000
     64      -7.9475      1.00000
     65      -7.7150      1.00000
     66      -7.6191      1.00000
     67      -7.5841      1.00000
     68      -7.4568      1.00000
     69      -7.3053      1.00000
     70      -7.1510      1.00000
     71      -7.0751      1.00000
     72      -7.0561      1.00000
     73      -6.9985      1.00000
     74      -6.6672      1.00000
     75      -6.5959      1.00000
     76      -6.5323      1.00000
     77      -6.4797      1.00000
     78      -6.4277      1.00000
     79      -6.4113      1.00000
     80      -6.3415      1.00000
     81      -6.2811      1.00000
     82      -6.1862      1.00000
     83      -6.1294      1.00000
     84      -6.1053      1.00000
     85      -6.0329      1.00000
     86      -5.9784      1.00000
     87      -5.9334      1.00000
     88      -5.8328      1.00000
     89      -5.7724      1.00000
     90      -5.7219      1.00000
     91      -5.6854      1.00000
     92      -5.6197      1.00000
     93      -5.5769      1.00000
     94      -5.5625      1.00000
     95      -5.5482      1.00000
     96      -5.4559      1.00000
     97      -5.3778      1.00000
     98      -5.3291      1.00000
     99      -5.2750      1.00000
    100      -5.2292      1.00000
    101      -5.1511      1.00000
    102      -5.0819      1.00000
    103      -4.9918      1.00000
    104      -4.9566      1.00000
    105      -4.8377      1.00000
    106      -4.8193      1.00000
    107      -4.7244      1.00000
    108      -4.6786      1.00000
    109      -4.6584      1.00000
    110      -4.6333      1.00000
    111      -4.5443      1.00000
    112      -4.5110      1.00000
    113      -4.4229      1.00000
    114      -4.3234      1.00000
    115      -4.2906      1.00000
    116      -4.2569      1.00000
    117      -4.2353      1.00000
    118      -4.1827      1.00000
    119      -4.1644      1.00000
    120      -4.0685      1.00000
    121      -4.0290      1.00000
    122      -3.9748      1.00000
    123      -3.8681      1.00000
    124      -3.7640      1.00000
    125      -3.7001      1.00000
    126      -3.6589      1.00000
    127      -3.6125      1.00000
    128      -3.5765      1.00000
    129      -3.5543      1.00000
    130      -3.4034      1.00000
    131      -3.3225      1.00000
    132      -3.1475      1.00000
    133      -2.9574      1.00000
    134      -2.7456      1.00000
    135      -2.5649      1.00000
    136      -2.5447      1.00000
    137      -2.3667      1.00000
    138      -2.3067      1.00000
    139      -2.2268      1.00000
    140      -2.1375      1.00000
    141      -2.0527      1.00000
    142      -1.9307      1.00000
    143      -1.7534      1.00000
    144      -1.5934      1.00000
    145      -0.6140      0.00000
    146      -0.3590      0.00000
    147      -0.2977      0.00000
    148      -0.1826      0.00000
    149       1.1129      0.00000
    150       1.1363      0.00000
    151       1.2790      0.00000
    152       1.3511      0.00000
    153       1.4152      0.00000
    154       1.4715      0.00000
    155       2.2909      0.00000
    156       2.4282      0.00000
    157       2.6015      0.00000
    158       2.6813      0.00000
    159       2.8484      0.00000
    160       2.9130      0.00000
    161       2.9694      0.00000
    162       2.9942      0.00000
    163       3.0611      0.00000
    164       3.1012      0.00000
    165       3.2179      0.00000
    166       3.2623      0.00000
    167       3.3106      0.00000
    168       3.3390      0.00000
    169       3.5173      0.00000
    170       3.7088      0.00000
    171       3.7951      0.00000
    172       3.8895      0.00000
    173       3.9860      0.00000
    174       4.0580      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9006      1.00000
      2     -24.8880      1.00000
      3     -24.8264      1.00000
      4     -24.7941      1.00000
      5     -24.7845      1.00000
      6     -24.7358      1.00000
      7     -22.5432      1.00000
      8     -22.4968      1.00000
      9     -22.4826      1.00000
     10     -22.4807      1.00000
     11     -22.4573      1.00000
     12     -22.4447      1.00000
     13     -19.3010      1.00000
     14     -19.2872      1.00000
     15     -19.2717      1.00000
     16     -19.0971      1.00000
     17     -17.4295      1.00000
     18     -17.3978      1.00000
     19     -17.3152      1.00000
     20     -16.7563      1.00000
     21     -16.7288      1.00000
     22     -16.6273      1.00000
     23     -15.7624      1.00000
     24     -15.6615      1.00000
     25     -15.6107      1.00000
     26     -14.1386      1.00000
     27     -14.0562      1.00000
     28     -14.0267      1.00000
     29     -13.9442      1.00000
     30     -13.8371      1.00000
     31     -13.8175      1.00000
     32     -12.3119      1.00000
     33     -12.2725      1.00000
     34     -12.2057      1.00000
     35     -12.1442      1.00000
     36     -12.1180      1.00000
     37     -12.0725      1.00000
     38     -11.5809      1.00000
     39     -11.3913      1.00000
     40     -11.2680      1.00000
     41     -10.5433      1.00000
     42     -10.4571      1.00000
     43     -10.3032      1.00000
     44     -10.0504      1.00000
     45      -9.9778      1.00000
     46      -9.9144      1.00000
     47      -9.8266      1.00000
     48      -9.7190      1.00000
     49      -9.6663      1.00000
     50      -9.6157      1.00000
     51      -9.5909      1.00000
     52      -9.4561      1.00000
     53      -9.0893      1.00000
     54      -9.0427      1.00000
     55      -8.9380      1.00000
     56      -8.8826      1.00000
     57      -8.7885      1.00000
     58      -8.7073      1.00000
     59      -8.6419      1.00000
     60      -8.5817      1.00000
     61      -8.4358      1.00000
     62      -8.0630      1.00000
     63      -7.9307      1.00000
     64      -7.8583      1.00000
     65      -7.6438      1.00000
     66      -7.5438      1.00000
     67      -7.5027      1.00000
     68      -7.4024      1.00000
     69      -7.2949      1.00000
     70      -7.2494      1.00000
     71      -7.1145      1.00000
     72      -7.0217      1.00000
     73      -6.9608      1.00000
     74      -6.6714      1.00000
     75      -6.6243      1.00000
     76      -6.5778      1.00000
     77      -6.5293      1.00000
     78      -6.4974      1.00000
     79      -6.4262      1.00000
     80      -6.3835      1.00000
     81      -6.3043      1.00000
     82      -6.2667      1.00000
     83      -6.2356      1.00000
     84      -6.1975      1.00000
     85      -6.1052      1.00000
     86      -6.0535      1.00000
     87      -5.9971      1.00000
     88      -5.9513      1.00000
     89      -5.8609      1.00000
     90      -5.7566      1.00000
     91      -5.7073      1.00000
     92      -5.6396      1.00000
     93      -5.6277      1.00000
     94      -5.5348      1.00000
     95      -5.4426      1.00000
     96      -5.3993      1.00000
     97      -5.3742      1.00000
     98      -5.3285      1.00000
     99      -5.2461      1.00000
    100      -5.2072      1.00000
    101      -5.0886      1.00000
    102      -5.0555      1.00000
    103      -4.9971      1.00000
    104      -4.9632      1.00000
    105      -4.8674      1.00000
    106      -4.7915      1.00000
    107      -4.7409      1.00000
    108      -4.6796      1.00000
    109      -4.6464      1.00000
    110      -4.5935      1.00000
    111      -4.5301      1.00000
    112      -4.5165      1.00000
    113      -4.3689      1.00000
    114      -4.3347      1.00000
    115      -4.2840      1.00000
    116      -4.2290      1.00000
    117      -4.1996      1.00000
    118      -4.1559      1.00000
    119      -4.0852      1.00000
    120      -4.0322      1.00000
    121      -3.9963      1.00000
    122      -3.9058      1.00000
    123      -3.8283      1.00000
    124      -3.7726      1.00000
    125      -3.6892      1.00000
    126      -3.6397      1.00000
    127      -3.5722      1.00000
    128      -3.5265      1.00000
    129      -3.5028      1.00000
    130      -3.4625      1.00000
    131      -3.3168      1.00000
    132      -3.1453      1.00000
    133      -2.8894      1.00000
    134      -2.6968      1.00000
    135      -2.5839      1.00000
    136      -2.4721      1.00000
    137      -2.3819      1.00000
    138      -2.3162      1.00000
    139      -2.2108      1.00000
    140      -2.1871      1.00000
    141      -2.0106      1.00000
    142      -1.9264      1.00000
    143      -1.8010      1.00000
    144      -1.5318      1.00000
    145      -0.5945      0.00000
    146      -0.3779      0.00000
    147      -0.3185      0.00000
    148      -0.2113      0.00000
    149       1.1068      0.00000
    150       1.1427      0.00000
    151       1.2520      0.00000
    152       1.2778      0.00000
    153       1.3487      0.00000
    154       1.4236      0.00000
    155       2.0369      0.00000
    156       2.2665      0.00000
    157       2.4090      0.00000
    158       2.6093      0.00000
    159       2.7598      0.00000
    160       2.8408      0.00000
    161       2.9459      0.00000
    162       3.0003      0.00000
    163       3.1018      0.00000
    164       3.1668      0.00000
    165       3.2193      0.00000
    166       3.2388      0.00000
    167       3.3188      0.00000
    168       3.3924      0.00000
    169       3.4960      0.00000
    170       3.6409      0.00000
    171       3.8173      0.00000
    172       3.9057      0.00000
    173       3.9727      0.00000
    174       4.1397      0.00000

 spin component 2

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7676      1.00000
      2     -24.7559      1.00000
      3     -24.6978      1.00000
      4     -24.6632      1.00000
      5     -24.6619      1.00000
      6     -24.6003      1.00000
      7     -22.3757      1.00000
      8     -22.3445      1.00000
      9     -22.3407      1.00000
     10     -22.3224      1.00000
     11     -22.2874      1.00000
     12     -22.2812      1.00000
     13     -19.2557      1.00000
     14     -19.2413      1.00000
     15     -19.1514      1.00000
     16     -18.2813      1.00000
     17     -17.3547      1.00000
     18     -17.3245      1.00000
     19     -17.2350      1.00000
     20     -16.7108      1.00000
     21     -16.6901      1.00000
     22     -16.5893      1.00000
     23     -15.6044      1.00000
     24     -15.5577      1.00000
     25     -15.4877      1.00000
     26     -14.0009      1.00000
     27     -13.9906      1.00000
     28     -13.9475      1.00000
     29     -13.8079      1.00000
     30     -13.7645      1.00000
     31     -13.7079      1.00000
     32     -12.2408      1.00000
     33     -12.2330      1.00000
     34     -12.1254      1.00000
     35     -12.0108      1.00000
     36     -11.9691      1.00000
     37     -11.9485      1.00000
     38     -11.2931      1.00000
     39     -11.2110      1.00000
     40     -11.0936      1.00000
     41     -10.3745      1.00000
     42     -10.2234      1.00000
     43     -10.1952      1.00000
     44      -9.8876      1.00000
     45      -9.8455      1.00000
     46      -9.7695      1.00000
     47      -9.6577      1.00000
     48      -9.6097      1.00000
     49      -9.5490      1.00000
     50      -9.4367      1.00000
     51      -9.3848      1.00000
     52      -9.2656      1.00000
     53      -8.9743      1.00000
     54      -8.9149      1.00000
     55      -8.8583      1.00000
     56      -8.6959      1.00000
     57      -8.6519      1.00000
     58      -8.5699      1.00000
     59      -8.5183      1.00000
     60      -8.4553      1.00000
     61      -8.2851      1.00000
     62      -7.9639      1.00000
     63      -7.8886      1.00000
     64      -7.7856      1.00000
     65      -7.4204      1.00000
     66      -7.2934      1.00000
     67      -7.2630      1.00000
     68      -7.2319      1.00000
     69      -7.1058      1.00000
     70      -7.0718      1.00000
     71      -6.9041      1.00000
     72      -6.8759      1.00000
     73      -6.7750      1.00000
     74      -6.1791      1.00000
     75      -6.1487      1.00000
     76      -6.1085      1.00000
     77      -6.0798      1.00000
     78      -6.0101      1.00000
     79      -5.9918      1.00000
     80      -5.8726      1.00000
     81      -5.8525      1.00000
     82      -5.7860      1.00000
     83      -5.7257      1.00000
     84      -5.6840      1.00000
     85      -5.6446      1.00000
     86      -5.4746      1.00000
     87      -5.4100      1.00000
     88      -5.3309      1.00000
     89      -5.2765      1.00000
     90      -5.2011      1.00000
     91      -5.1237      1.00000
     92      -4.9910      1.00000
     93      -4.8639      1.00000
     94      -4.7959      1.00000
     95      -4.7487      1.00000
     96      -4.6995      1.00000
     97      -4.6241      1.00000
     98      -4.5370      1.00000
     99      -4.4743      1.00000
    100      -4.4382      1.00000
    101      -4.3808      1.00000
    102      -4.1537      1.00000
    103      -4.1203      1.00000
    104      -4.0662      1.00000
    105      -3.9921      1.00000
    106      -3.9032      1.00000
    107      -3.8373      1.00000
    108      -3.7582      1.00000
    109      -3.7044      1.00000
    110      -3.5838      1.00000
    111      -3.4968      1.00000
    112      -3.3724      1.00000
    113      -3.1098      1.00000
    114      -3.0258      1.00000
    115      -2.7833      1.00000
    116      -2.1498      1.00000
    117      -1.9870      1.00000
    118      -1.8925      1.00000
    119      -1.8532      1.00000
    120      -1.6026      1.00000
    121      -1.3684      0.00000
    122      -1.2719      0.00000
    123      -1.1345      0.00000
    124      -1.0525      0.00000
    125      -0.9780      0.00000
    126      -0.9583      0.00000
    127      -0.9248      0.00000
    128      -0.8889      0.00000
    129      -0.7057      0.00000
    130      -0.6748      0.00000
    131      -0.6540      0.00000
    132      -0.5513      0.00000
    133      -0.4587      0.00000
    134      -0.3404      0.00000
    135      -0.1993      0.00000
    136      -0.1600      0.00000
    137      -0.1310      0.00000
    138      -0.0842      0.00000
    139      -0.0597      0.00000
    140      -0.0143      0.00000
    141       0.0564      0.00000
    142       0.1529      0.00000
    143       0.2676      0.00000
    144       0.4208      0.00000
    145       0.5234      0.00000
    146       0.5728      0.00000
    147       0.7276      0.00000
    148       0.8909      0.00000
    149       1.3090      0.00000
    150       1.3875      0.00000
    151       1.4490      0.00000
    152       1.4993      0.00000
    153       1.5775      0.00000
    154       1.6633      0.00000
    155       2.3423      0.00000
    156       2.3976      0.00000
    157       2.5826      0.00000
    158       2.9125      0.00000
    159       2.9542      0.00000
    160       3.0263      0.00000
    161       3.1524      0.00000
    162       3.2264      0.00000
    163       3.2633      0.00000
    164       3.3086      0.00000
    165       3.4019      0.00000
    166       3.4921      0.00000
    167       3.5458      0.00000
    168       3.5891      0.00000
    169       3.8343      0.00000
    170       3.9536      0.00000
    171       4.1299      0.00000
    172       4.1996      0.00000
    173       4.3355      0.00000
    174       4.4126      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7486      1.00000
      2     -24.7384      1.00000
      3     -24.7140      1.00000
      4     -24.6785      1.00000
      5     -24.6636      1.00000
      6     -24.6011      1.00000
      7     -22.3885      1.00000
      8     -22.3516      1.00000
      9     -22.3428      1.00000
     10     -22.3318      1.00000
     11     -22.2791      1.00000
     12     -22.2641      1.00000
     13     -19.2615      1.00000
     14     -19.2470      1.00000
     15     -19.1591      1.00000
     16     -18.2791      1.00000
     17     -17.3676      1.00000
     18     -17.3352      1.00000
     19     -17.2444      1.00000
     20     -16.6895      1.00000
     21     -16.6795      1.00000
     22     -16.5738      1.00000
     23     -15.5380      1.00000
     24     -15.5279      1.00000
     25     -15.4668      1.00000
     26     -14.0445      1.00000
     27     -13.9977      1.00000
     28     -13.9531      1.00000
     29     -13.7641      1.00000
     30     -13.7443      1.00000
     31     -13.7130      1.00000
     32     -12.2816      1.00000
     33     -12.2584      1.00000
     34     -12.1596      1.00000
     35     -12.0672      1.00000
     36     -12.0104      1.00000
     37     -11.9994      1.00000
     38     -11.2797      1.00000
     39     -11.2214      1.00000
     40     -11.1626      1.00000
     41     -10.3457      1.00000
     42     -10.2404      1.00000
     43     -10.2197      1.00000
     44      -9.8842      1.00000
     45      -9.8144      1.00000
     46      -9.7274      1.00000
     47      -9.6760      1.00000
     48      -9.6224      1.00000
     49      -9.5418      1.00000
     50      -9.4424      1.00000
     51      -9.3603      1.00000
     52      -9.2349      1.00000
     53      -8.9169      1.00000
     54      -8.8754      1.00000
     55      -8.8162      1.00000
     56      -8.6738      1.00000
     57      -8.6155      1.00000
     58      -8.5707      1.00000
     59      -8.5050      1.00000
     60      -8.3681      1.00000
     61      -8.2822      1.00000
     62      -8.0420      1.00000
     63      -8.0092      1.00000
     64      -7.8817      1.00000
     65      -7.4489      1.00000
     66      -7.3845      1.00000
     67      -7.3439      1.00000
     68      -7.2996      1.00000
     69      -7.0556      1.00000
     70      -7.0021      1.00000
     71      -6.8774      1.00000
     72      -6.8482      1.00000
     73      -6.7904      1.00000
     74      -6.2107      1.00000
     75      -6.1213      1.00000
     76      -6.0811      1.00000
     77      -6.0139      1.00000
     78      -5.9494      1.00000
     79      -5.9221      1.00000
     80      -5.8088      1.00000
     81      -5.7815      1.00000
     82      -5.7057      1.00000
     83      -5.6326      1.00000
     84      -5.6190      1.00000
     85      -5.5771      1.00000
     86      -5.4606      1.00000
     87      -5.4100      1.00000
     88      -5.2787      1.00000
     89      -5.1835      1.00000
     90      -5.1421      1.00000
     91      -5.1192      1.00000
     92      -4.9788      1.00000
     93      -4.9295      1.00000
     94      -4.8273      1.00000
     95      -4.7186      1.00000
     96      -4.6940      1.00000
     97      -4.6305      1.00000
     98      -4.5644      1.00000
     99      -4.5197      1.00000
    100      -4.4629      1.00000
    101      -4.3818      1.00000
    102      -4.1714      1.00000
    103      -4.0996      1.00000
    104      -4.0698      1.00000
    105      -3.9977      1.00000
    106      -3.9664      1.00000
    107      -3.9566      1.00000
    108      -3.8672      1.00000
    109      -3.7241      1.00000
    110      -3.6593      1.00000
    111      -3.6365      1.00000
    112      -3.3953      1.00000
    113      -3.1201      1.00000
    114      -3.0044      1.00000
    115      -2.8182      1.00000
    116      -2.2290      1.00000
    117      -2.0981      1.00000
    118      -1.9664      1.00000
    119      -1.9040      1.00000
    120      -1.8492      1.00000
    121      -1.2909      0.00000
    122      -1.2539      0.00000
    123      -1.0369      0.00000
    124      -0.9970      0.00000
    125      -0.9670      0.00000
    126      -0.9098      0.00000
    127      -0.8224      0.00000
    128      -0.8092      0.00000
    129      -0.7461      0.00000
    130      -0.6092      0.00000
    131      -0.6022      0.00000
    132      -0.4851      0.00000
    133      -0.4191      0.00000
    134      -0.3350      0.00000
    135      -0.2741      0.00000
    136      -0.1984      0.00000
    137      -0.1622      0.00000
    138      -0.1058      0.00000
    139      -0.0872      0.00000
    140      -0.0186      0.00000
    141       0.0674      0.00000
    142       0.1659      0.00000
    143       0.2368      0.00000
    144       0.3903      0.00000
    145       0.5037      0.00000
    146       0.6388      0.00000
    147       0.7264      0.00000
    148       0.8481      0.00000
    149       1.3346      0.00000
    150       1.3760      0.00000
    151       1.5138      0.00000
    152       1.5459      0.00000
    153       1.6525      0.00000
    154       1.6741      0.00000
    155       2.5625      0.00000
    156       2.6639      0.00000
    157       2.7506      0.00000
    158       2.9812      0.00000
    159       3.0432      0.00000
    160       3.1073      0.00000
    161       3.1593      0.00000
    162       3.2822      0.00000
    163       3.3056      0.00000
    164       3.3189      0.00000
    165       3.4037      0.00000
    166       3.4435      0.00000
    167       3.4751      0.00000
    168       3.6037      0.00000
    169       3.7979      0.00000
    170       3.9317      0.00000
    171       4.0041      0.00000
    172       4.1039      0.00000
    173       4.1851      0.00000
    174       4.2657      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7486      1.00000
      2     -24.7383      1.00000
      3     -24.7140      1.00000
      4     -24.6785      1.00000
      5     -24.6636      1.00000
      6     -24.6012      1.00000
      7     -22.3885      1.00000
      8     -22.3515      1.00000
      9     -22.3429      1.00000
     10     -22.3317      1.00000
     11     -22.2791      1.00000
     12     -22.2641      1.00000
     13     -19.2612      1.00000
     14     -19.2472      1.00000
     15     -19.1591      1.00000
     16     -18.2790      1.00000
     17     -17.3658      1.00000
     18     -17.3369      1.00000
     19     -17.2443      1.00000
     20     -16.6907      1.00000
     21     -16.6793      1.00000
     22     -16.5737      1.00000
     23     -15.5584      1.00000
     24     -15.5087      1.00000
     25     -15.4615      1.00000
     26     -14.0794      1.00000
     27     -13.9935      1.00000
     28     -13.9413      1.00000
     29     -13.7839      1.00000
     30     -13.7359      1.00000
     31     -13.6811      1.00000
     32     -12.2973      1.00000
     33     -12.2505      1.00000
     34     -12.1641      1.00000
     35     -12.0552      1.00000
     36     -12.0318      1.00000
     37     -11.9632      1.00000
     38     -11.3654      1.00000
     39     -11.2377      1.00000
     40     -11.0915      1.00000
     41     -10.2893      1.00000
     42     -10.2734      1.00000
     43     -10.2132      1.00000
     44      -9.8923      1.00000
     45      -9.7991      1.00000
     46      -9.7718      1.00000
     47      -9.6501      1.00000
     48      -9.6087      1.00000
     49      -9.5572      1.00000
     50      -9.4359      1.00000
     51      -9.3636      1.00000
     52      -9.2380      1.00000
     53      -8.9017      1.00000
     54      -8.8575      1.00000
     55      -8.7866      1.00000
     56      -8.7294      1.00000
     57      -8.6410      1.00000
     58      -8.5919      1.00000
     59      -8.4875      1.00000
     60      -8.3602      1.00000
     61      -8.3066      1.00000
     62      -8.0272      1.00000
     63      -8.0150      1.00000
     64      -7.8784      1.00000
     65      -7.4761      1.00000
     66      -7.4036      1.00000
     67      -7.3527      1.00000
     68      -7.1789      1.00000
     69      -7.0544      1.00000
     70      -6.9392      1.00000
     71      -6.9072      1.00000
     72      -6.8749      1.00000
     73      -6.8089      1.00000
     74      -6.2667      1.00000
     75      -6.1569      1.00000
     76      -6.0881      1.00000
     77      -5.9920      1.00000
     78      -5.9593      1.00000
     79      -5.9116      1.00000
     80      -5.7993      1.00000
     81      -5.7580      1.00000
     82      -5.7023      1.00000
     83      -5.6441      1.00000
     84      -5.6178      1.00000
     85      -5.5844      1.00000
     86      -5.4667      1.00000
     87      -5.3965      1.00000
     88      -5.2619      1.00000
     89      -5.1742      1.00000
     90      -5.1370      1.00000
     91      -5.1076      1.00000
     92      -4.9823      1.00000
     93      -4.9315      1.00000
     94      -4.8182      1.00000
     95      -4.7514      1.00000
     96      -4.6924      1.00000
     97      -4.6159      1.00000
     98      -4.5821      1.00000
     99      -4.5382      1.00000
    100      -4.4675      1.00000
    101      -4.3275      1.00000
    102      -4.1617      1.00000
    103      -4.1304      1.00000
    104      -4.0688      1.00000
    105      -4.0038      1.00000
    106      -3.9653      1.00000
    107      -3.9514      1.00000
    108      -3.8709      1.00000
    109      -3.7196      1.00000
    110      -3.6945      1.00000
    111      -3.6203      1.00000
    112      -3.3857      1.00000
    113      -3.1363      1.00000
    114      -3.0134      1.00000
    115      -2.7869      1.00000
    116      -2.2303      1.00000
    117      -2.1007      1.00000
    118      -1.9590      1.00000
    119      -1.9092      1.00000
    120      -1.8494      1.00000
    121      -1.2948      0.00000
    122      -1.2527      0.00000
    123      -1.0392      0.00000
    124      -1.0073      0.00000
    125      -0.9566      0.00000
    126      -0.9092      0.00000
    127      -0.8180      0.00000
    128      -0.8100      0.00000
    129      -0.7445      0.00000
    130      -0.6093      0.00000
    131      -0.6014      0.00000
    132      -0.4966      0.00000
    133      -0.4185      0.00000
    134      -0.3127      0.00000
    135      -0.2663      0.00000
    136      -0.2232      0.00000
    137      -0.1479      0.00000
    138      -0.1217      0.00000
    139      -0.0912      0.00000
    140       0.0049      0.00000
    141       0.0452      0.00000
    142       0.1704      0.00000
    143       0.2429      0.00000
    144       0.4086      0.00000
    145       0.4529      0.00000
    146       0.6483      0.00000
    147       0.7101      0.00000
    148       0.9006      0.00000
    149       1.2939      0.00000
    150       1.3853      0.00000
    151       1.5094      0.00000
    152       1.5704      0.00000
    153       1.6468      0.00000
    154       1.6724      0.00000
    155       2.5366      0.00000
    156       2.6868      0.00000
    157       2.8296      0.00000
    158       2.8959      0.00000
    159       3.0694      0.00000
    160       3.1445      0.00000
    161       3.1632      0.00000
    162       3.2349      0.00000
    163       3.2699      0.00000
    164       3.3335      0.00000
    165       3.4180      0.00000
    166       3.4861      0.00000
    167       3.5207      0.00000
    168       3.5698      0.00000
    169       3.7111      0.00000
    170       3.7697      0.00000
    171       3.9448      0.00000
    172       4.1848      0.00000
    173       4.2851      0.00000
    174       4.3400      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7676      1.00000
      2     -24.7558      1.00000
      3     -24.6978      1.00000
      4     -24.6631      1.00000
      5     -24.6621      1.00000
      6     -24.6002      1.00000
      7     -22.3757      1.00000
      8     -22.3444      1.00000
      9     -22.3408      1.00000
     10     -22.3224      1.00000
     11     -22.2874      1.00000
     12     -22.2812      1.00000
     13     -19.2553      1.00000
     14     -19.2415      1.00000
     15     -19.1514      1.00000
     16     -18.2813      1.00000
     17     -17.3526      1.00000
     18     -17.3263      1.00000
     19     -17.2350      1.00000
     20     -16.7125      1.00000
     21     -16.6893      1.00000
     22     -16.5893      1.00000
     23     -15.6186      1.00000
     24     -15.5391      1.00000
     25     -15.4883      1.00000
     26     -14.0451      1.00000
     27     -13.9830      1.00000
     28     -13.9236      1.00000
     29     -13.8442      1.00000
     30     -13.7367      1.00000
     31     -13.6847      1.00000
     32     -12.2406      1.00000
     33     -12.2300      1.00000
     34     -12.1356      1.00000
     35     -12.0195      1.00000
     36     -11.9905      1.00000
     37     -11.8976      1.00000
     38     -11.3706      1.00000
     39     -11.2080      1.00000
     40     -11.0493      1.00000
     41     -10.3164      1.00000
     42     -10.2689      1.00000
     43     -10.1715      1.00000
     44      -9.9009      1.00000
     45      -9.8529      1.00000
     46      -9.7862      1.00000
     47      -9.6689      1.00000
     48      -9.5840      1.00000
     49      -9.5185      1.00000
     50      -9.4567      1.00000
     51      -9.3943      1.00000
     52      -9.2689      1.00000
     53      -8.9500      1.00000
     54      -8.9001      1.00000
     55      -8.8373      1.00000
     56      -8.7517      1.00000
     57      -8.6568      1.00000
     58      -8.5688      1.00000
     59      -8.5438      1.00000
     60      -8.4375      1.00000
     61      -8.3069      1.00000
     62      -7.9680      1.00000
     63      -7.8731      1.00000
     64      -7.7860      1.00000
     65      -7.4154      1.00000
     66      -7.3312      1.00000
     67      -7.2848      1.00000
     68      -7.1643      1.00000
     69      -7.0665      1.00000
     70      -7.0367      1.00000
     71      -6.9351      1.00000
     72      -6.8329      1.00000
     73      -6.8152      1.00000
     74      -6.2542      1.00000
     75      -6.1630      1.00000
     76      -6.1153      1.00000
     77      -6.0389      1.00000
     78      -6.0259      1.00000
     79      -5.9893      1.00000
     80      -5.8953      1.00000
     81      -5.8485      1.00000
     82      -5.8007      1.00000
     83      -5.7340      1.00000
     84      -5.6643      1.00000
     85      -5.6067      1.00000
     86      -5.4808      1.00000
     87      -5.4059      1.00000
     88      -5.2988      1.00000
     89      -5.2474      1.00000
     90      -5.2247      1.00000
     91      -5.1293      1.00000
     92      -4.9844      1.00000
     93      -4.8633      1.00000
     94      -4.8238      1.00000
     95      -4.7604      1.00000
     96      -4.6834      1.00000
     97      -4.6136      1.00000
     98      -4.5701      1.00000
     99      -4.5005      1.00000
    100      -4.4546      1.00000
    101      -4.2693      1.00000
    102      -4.1718      1.00000
    103      -4.1217      1.00000
    104      -4.0506      1.00000
    105      -3.9977      1.00000
    106      -3.9246      1.00000
    107      -3.8345      1.00000
    108      -3.7773      1.00000
    109      -3.7116      1.00000
    110      -3.5935      1.00000
    111      -3.5085      1.00000
    112      -3.3608      1.00000
    113      -3.1070      1.00000
    114      -3.0325      1.00000
    115      -2.7577      1.00000
    116      -2.1494      1.00000
    117      -1.9903      1.00000
    118      -1.8888      1.00000
    119      -1.8541      1.00000
    120      -1.6034      1.00000
    121      -1.3694      0.00000
    122      -1.2735      0.00000
    123      -1.1336      0.00000
    124      -1.0499      0.00000
    125      -0.9812      0.00000
    126      -0.9556      0.00000
    127      -0.9256      0.00000
    128      -0.8884      0.00000
    129      -0.7002      0.00000
    130      -0.6898      0.00000
    131      -0.6595      0.00000
    132      -0.5763      0.00000
    133      -0.4262      0.00000
    134      -0.3369      0.00000
    135      -0.1928      0.00000
    136      -0.1444      0.00000
    137      -0.1323      0.00000
    138      -0.0860      0.00000
    139      -0.0673      0.00000
    140      -0.0257      0.00000
    141       0.0644      0.00000
    142       0.1504      0.00000
    143       0.2674      0.00000
    144       0.4373      0.00000
    145       0.4716      0.00000
    146       0.5892      0.00000
    147       0.7183      0.00000
    148       0.9325      0.00000
    149       1.2806      0.00000
    150       1.3672      0.00000
    151       1.4639      0.00000
    152       1.5173      0.00000
    153       1.5740      0.00000
    154       1.6604      0.00000
    155       2.2898      0.00000
    156       2.4683      0.00000
    157       2.6910      0.00000
    158       2.8360      0.00000
    159       2.9145      0.00000
    160       3.0210      0.00000
    161       3.1035      0.00000
    162       3.1590      0.00000
    163       3.2831      0.00000
    164       3.3511      0.00000
    165       3.3984      0.00000
    166       3.4469      0.00000
    167       3.5537      0.00000
    168       3.6369      0.00000
    169       3.8797      0.00000
    170       3.9938      0.00000
    171       4.0918      0.00000
    172       4.1900      0.00000
    173       4.3206      0.00000
    174       4.4404      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7676      1.00000
      2     -24.7558      1.00000
      3     -24.6978      1.00000
      4     -24.6633      1.00000
      5     -24.6619      1.00000
      6     -24.6003      1.00000
      7     -22.3757      1.00000
      8     -22.3445      1.00000
      9     -22.3407      1.00000
     10     -22.3224      1.00000
     11     -22.2874      1.00000
     12     -22.2812      1.00000
     13     -19.2556      1.00000
     14     -19.2412      1.00000
     15     -19.1515      1.00000
     16     -18.2812      1.00000
     17     -17.3544      1.00000
     18     -17.3251      1.00000
     19     -17.2346      1.00000
     20     -16.7124      1.00000
     21     -16.6896      1.00000
     22     -16.5884      1.00000
     23     -15.6245      1.00000
     24     -15.5392      1.00000
     25     -15.4830      1.00000
     26     -14.0365      1.00000
     27     -13.9837      1.00000
     28     -13.9264      1.00000
     29     -13.8516      1.00000
     30     -13.7356      1.00000
     31     -13.6852      1.00000
     32     -12.2433      1.00000
     33     -12.2306      1.00000
     34     -12.1278      1.00000
     35     -12.0267      1.00000
     36     -11.9661      1.00000
     37     -11.9107      1.00000
     38     -11.4044      1.00000
     39     -11.1315      1.00000
     40     -11.1022      1.00000
     41     -10.3421      1.00000
     42     -10.2652      1.00000
     43     -10.1501      1.00000
     44      -9.8905      1.00000
     45      -9.8339      1.00000
     46      -9.7946      1.00000
     47      -9.6560      1.00000
     48      -9.5907      1.00000
     49      -9.5325      1.00000
     50      -9.4798      1.00000
     51      -9.3771      1.00000
     52      -9.2753      1.00000
     53      -8.9754      1.00000
     54      -8.8924      1.00000
     55      -8.8243      1.00000
     56      -8.7291      1.00000
     57      -8.6725      1.00000
     58      -8.5706      1.00000
     59      -8.5368      1.00000
     60      -8.4380      1.00000
     61      -8.3028      1.00000
     62      -7.9801      1.00000
     63      -7.8734      1.00000
     64      -7.7819      1.00000
     65      -7.4083      1.00000
     66      -7.3228      1.00000
     67      -7.2758      1.00000
     68      -7.2143      1.00000
     69      -7.0790      1.00000
     70      -7.0219      1.00000
     71      -6.9350      1.00000
     72      -6.8372      1.00000
     73      -6.7908      1.00000
     74      -6.2456      1.00000
     75      -6.1799      1.00000
     76      -6.0971      1.00000
     77      -6.0531      1.00000
     78      -6.0042      1.00000
     79      -5.9775      1.00000
     80      -5.8884      1.00000
     81      -5.8746      1.00000
     82      -5.7910      1.00000
     83      -5.7048      1.00000
     84      -5.6933      1.00000
     85      -5.6105      1.00000
     86      -5.5149      1.00000
     87      -5.3975      1.00000
     88      -5.3028      1.00000
     89      -5.2471      1.00000
     90      -5.2098      1.00000
     91      -5.1202      1.00000
     92      -4.9841      1.00000
     93      -4.8682      1.00000
     94      -4.7998      1.00000
     95      -4.7716      1.00000
     96      -4.6909      1.00000
     97      -4.6184      1.00000
     98      -4.5811      1.00000
     99      -4.5000      1.00000
    100      -4.4535      1.00000
    101      -4.3025      1.00000
    102      -4.1511      1.00000
    103      -4.1111      1.00000
    104      -4.0532      1.00000
    105      -3.9984      1.00000
    106      -3.9320      1.00000
    107      -3.8154      1.00000
    108      -3.7563      1.00000
    109      -3.7283      1.00000
    110      -3.5741      1.00000
    111      -3.5401      1.00000
    112      -3.3600      1.00000
    113      -3.0955      1.00000
    114      -3.0118      1.00000
    115      -2.7853      1.00000
    116      -2.1493      1.00000
    117      -1.9942      1.00000
    118      -1.8851      1.00000
    119      -1.8552      1.00000
    120      -1.6035      1.00000
    121      -1.3731      0.00000
    122      -1.2787      0.00000
    123      -1.1298      0.00000
    124      -1.0475      0.00000
    125      -0.9775      0.00000
    126      -0.9568      0.00000
    127      -0.9262      0.00000
    128      -0.8900      0.00000
    129      -0.7043      0.00000
    130      -0.6770      0.00000
    131      -0.6576      0.00000
    132      -0.5508      0.00000
    133      -0.4419      0.00000
    134      -0.3397      0.00000
    135      -0.2132      0.00000
    136      -0.1604      0.00000
    137      -0.1367      0.00000
    138      -0.0911      0.00000
    139      -0.0738      0.00000
    140       0.0066      0.00000
    141       0.0918      0.00000
    142       0.1373      0.00000
    143       0.2543      0.00000
    144       0.4322      0.00000
    145       0.5128      0.00000
    146       0.5753      0.00000
    147       0.7399      0.00000
    148       0.8725      0.00000
    149       1.3076      0.00000
    150       1.3623      0.00000
    151       1.4531      0.00000
    152       1.5186      0.00000
    153       1.5911      0.00000
    154       1.6527      0.00000
    155       2.2912      0.00000
    156       2.4352      0.00000
    157       2.6621      0.00000
    158       2.8560      0.00000
    159       2.9825      0.00000
    160       3.0755      0.00000
    161       3.1377      0.00000
    162       3.1780      0.00000
    163       3.2478      0.00000
    164       3.3605      0.00000
    165       3.4030      0.00000
    166       3.4862      0.00000
    167       3.5339      0.00000
    168       3.5632      0.00000
    169       3.7003      0.00000
    170       4.0174      0.00000
    171       4.0709      0.00000
    172       4.1319      0.00000
    173       4.2741      0.00000
    174       4.4773      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7486      1.00000
      2     -24.7384      1.00000
      3     -24.7140      1.00000
      4     -24.6785      1.00000
      5     -24.6636      1.00000
      6     -24.6011      1.00000
      7     -22.3885      1.00000
      8     -22.3515      1.00000
      9     -22.3428      1.00000
     10     -22.3317      1.00000
     11     -22.2792      1.00000
     12     -22.2641      1.00000
     13     -19.2614      1.00000
     14     -19.2471      1.00000
     15     -19.1590      1.00000
     16     -18.2791      1.00000
     17     -17.3673      1.00000
     18     -17.3348      1.00000
     19     -17.2450      1.00000
     20     -16.6897      1.00000
     21     -16.6796      1.00000
     22     -16.5739      1.00000
     23     -15.5443      1.00000
     24     -15.5266      1.00000
     25     -15.4600      1.00000
     26     -14.0460      1.00000
     27     -14.0258      1.00000
     28     -13.9144      1.00000
     29     -13.7883      1.00000
     30     -13.7634      1.00000
     31     -13.6794      1.00000
     32     -12.2734      1.00000
     33     -12.2661      1.00000
     34     -12.1618      1.00000
     35     -12.0608      1.00000
     36     -12.0495      1.00000
     37     -11.9467      1.00000
     38     -11.3623      1.00000
     39     -11.2240      1.00000
     40     -11.1026      1.00000
     41     -10.3214      1.00000
     42     -10.2523      1.00000
     43     -10.2086      1.00000
     44      -9.9015      1.00000
     45      -9.8006      1.00000
     46      -9.7488      1.00000
     47      -9.6786      1.00000
     48      -9.6033      1.00000
     49      -9.5414      1.00000
     50      -9.4537      1.00000
     51      -9.3578      1.00000
     52      -9.2345      1.00000
     53      -8.9214      1.00000
     54      -8.8549      1.00000
     55      -8.7898      1.00000
     56      -8.7227      1.00000
     57      -8.6298      1.00000
     58      -8.5699      1.00000
     59      -8.4859      1.00000
     60      -8.3496      1.00000
     61      -8.3251      1.00000
     62      -8.0372      1.00000
     63      -8.0059      1.00000
     64      -7.8810      1.00000
     65      -7.4682      1.00000
     66      -7.3739      1.00000
     67      -7.3555      1.00000
     68      -7.1868      1.00000
     69      -7.1047      1.00000
     70      -6.9559      1.00000
     71      -6.9093      1.00000
     72      -6.8495      1.00000
     73      -6.8251      1.00000
     74      -6.2307      1.00000
     75      -6.2040      1.00000
     76      -6.0367      1.00000
     77      -5.9900      1.00000
     78      -5.9490      1.00000
     79      -5.9116      1.00000
     80      -5.8104      1.00000
     81      -5.7558      1.00000
     82      -5.6834      1.00000
     83      -5.6542      1.00000
     84      -5.6354      1.00000
     85      -5.5851      1.00000
     86      -5.4782      1.00000
     87      -5.3703      1.00000
     88      -5.2641      1.00000
     89      -5.1844      1.00000
     90      -5.1428      1.00000
     91      -5.1035      1.00000
     92      -4.9764      1.00000
     93      -4.9449      1.00000
     94      -4.8244      1.00000
     95      -4.7367      1.00000
     96      -4.6828      1.00000
     97      -4.6395      1.00000
     98      -4.5926      1.00000
     99      -4.5281      1.00000
    100      -4.4836      1.00000
    101      -4.3409      1.00000
    102      -4.1512      1.00000
    103      -4.0998      1.00000
    104      -4.0742      1.00000
    105      -4.0104      1.00000
    106      -3.9801      1.00000
    107      -3.9115      1.00000
    108      -3.8504      1.00000
    109      -3.7738      1.00000
    110      -3.6689      1.00000
    111      -3.6206      1.00000
    112      -3.4076      1.00000
    113      -3.1206      1.00000
    114      -2.9931      1.00000
    115      -2.8131      1.00000
    116      -2.2290      1.00000
    117      -2.1069      1.00000
    118      -1.9568      1.00000
    119      -1.9127      1.00000
    120      -1.8432      1.00000
    121      -1.3006      0.00000
    122      -1.2513      0.00000
    123      -1.0381      0.00000
    124      -0.9929      0.00000
    125      -0.9603      0.00000
    126      -0.9103      0.00000
    127      -0.8181      0.00000
    128      -0.8120      0.00000
    129      -0.7418      0.00000
    130      -0.6095      0.00000
    131      -0.6013      0.00000
    132      -0.4790      0.00000
    133      -0.4394      0.00000
    134      -0.3250      0.00000
    135      -0.2576      0.00000
    136      -0.2195      0.00000
    137      -0.1580      0.00000
    138      -0.1243      0.00000
    139      -0.0705      0.00000
    140      -0.0140      0.00000
    141       0.0296      0.00000
    142       0.1738      0.00000
    143       0.2681      0.00000
    144       0.4079      0.00000
    145       0.4690      0.00000
    146       0.6488      0.00000
    147       0.7370      0.00000
    148       0.8340      0.00000
    149       1.3352      0.00000
    150       1.3732      0.00000
    151       1.4984      0.00000
    152       1.5522      0.00000
    153       1.6540      0.00000
    154       1.6823      0.00000
    155       2.5889      0.00000
    156       2.6259      0.00000
    157       2.8084      0.00000
    158       2.9430      0.00000
    159       3.0406      0.00000
    160       3.1124      0.00000
    161       3.1762      0.00000
    162       3.2263      0.00000
    163       3.2971      0.00000
    164       3.3323      0.00000
    165       3.4223      0.00000
    166       3.5092      0.00000
    167       3.5260      0.00000
    168       3.5559      0.00000
    169       3.7288      0.00000
    170       3.8917      0.00000
    171       3.9270      0.00000
    172       4.1177      0.00000
    173       4.1775      0.00000
    174       4.2522      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7486      1.00000
      2     -24.7383      1.00000
      3     -24.7140      1.00000
      4     -24.6785      1.00000
      5     -24.6636      1.00000
      6     -24.6011      1.00000
      7     -22.3885      1.00000
      8     -22.3515      1.00000
      9     -22.3429      1.00000
     10     -22.3317      1.00000
     11     -22.2792      1.00000
     12     -22.2641      1.00000
     13     -19.2612      1.00000
     14     -19.2473      1.00000
     15     -19.1590      1.00000
     16     -18.2791      1.00000
     17     -17.3660      1.00000
     18     -17.3361      1.00000
     19     -17.2450      1.00000
     20     -16.6902      1.00000
     21     -16.6791      1.00000
     22     -16.5739      1.00000
     23     -15.5550      1.00000
     24     -15.5084      1.00000
     25     -15.4672      1.00000
     26     -14.0649      1.00000
     27     -13.9965      1.00000
     28     -13.9328      1.00000
     29     -13.7905      1.00000
     30     -13.7405      1.00000
     31     -13.6922      1.00000
     32     -12.2904      1.00000
     33     -12.2505      1.00000
     34     -12.1557      1.00000
     35     -12.0685      1.00000
     36     -12.0465      1.00000
     37     -11.9450      1.00000
     38     -11.3443      1.00000
     39     -11.2711      1.00000
     40     -11.0745      1.00000
     41     -10.3240      1.00000
     42     -10.2423      1.00000
     43     -10.2154      1.00000
     44      -9.9073      1.00000
     45      -9.7973      1.00000
     46      -9.7444      1.00000
     47      -9.6904      1.00000
     48      -9.6013      1.00000
     49      -9.5292      1.00000
     50      -9.4412      1.00000
     51      -9.3785      1.00000
     52      -9.2320      1.00000
     53      -8.9205      1.00000
     54      -8.8432      1.00000
     55      -8.8082      1.00000
     56      -8.7285      1.00000
     57      -8.6045      1.00000
     58      -8.5757      1.00000
     59      -8.5000      1.00000
     60      -8.3576      1.00000
     61      -8.3100      1.00000
     62      -8.0246      1.00000
     63      -8.0166      1.00000
     64      -7.8822      1.00000
     65      -7.4755      1.00000
     66      -7.3878      1.00000
     67      -7.3395      1.00000
     68      -7.1964      1.00000
     69      -7.1102      1.00000
     70      -6.9474      1.00000
     71      -6.8927      1.00000
     72      -6.8502      1.00000
     73      -6.8195      1.00000
     74      -6.2454      1.00000
     75      -6.2003      1.00000
     76      -6.0456      1.00000
     77      -5.9832      1.00000
     78      -5.9534      1.00000
     79      -5.9128      1.00000
     80      -5.8093      1.00000
     81      -5.7741      1.00000
     82      -5.6582      1.00000
     83      -5.6504      1.00000
     84      -5.6304      1.00000
     85      -5.5967      1.00000
     86      -5.4650      1.00000
     87      -5.3864      1.00000
     88      -5.2585      1.00000
     89      -5.1880      1.00000
     90      -5.1337      1.00000
     91      -5.1080      1.00000
     92      -4.9775      1.00000
     93      -4.9461      1.00000
     94      -4.8140      1.00000
     95      -4.7566      1.00000
     96      -4.6934      1.00000
     97      -4.6152      1.00000
     98      -4.6025      1.00000
     99      -4.5243      1.00000
    100      -4.4590      1.00000
    101      -4.3685      1.00000
    102      -4.1378      1.00000
    103      -4.1210      1.00000
    104      -4.0676      1.00000
    105      -4.0098      1.00000
    106      -3.9572      1.00000
    107      -3.9282      1.00000
    108      -3.8530      1.00000
    109      -3.7462      1.00000
    110      -3.6873      1.00000
    111      -3.6299      1.00000
    112      -3.4009      1.00000
    113      -3.1267      1.00000
    114      -3.0147      1.00000
    115      -2.7864      1.00000
    116      -2.2326      1.00000
    117      -2.1036      1.00000
    118      -1.9552      1.00000
    119      -1.9131      1.00000
    120      -1.8462      1.00000
    121      -1.2979      0.00000
    122      -1.2520      0.00000
    123      -1.0464      0.00000
    124      -1.0051      0.00000
    125      -0.9377      0.00000
    126      -0.9137      0.00000
    127      -0.8201      0.00000
    128      -0.8112      0.00000
    129      -0.7414      0.00000
    130      -0.6081      0.00000
    131      -0.6024      0.00000
    132      -0.4884      0.00000
    133      -0.4084      0.00000
    134      -0.3666      0.00000
    135      -0.2513      0.00000
    136      -0.1976      0.00000
    137      -0.1566      0.00000
    138      -0.1148      0.00000
    139      -0.1003      0.00000
    140      -0.0074      0.00000
    141       0.0249      0.00000
    142       0.1874      0.00000
    143       0.2727      0.00000
    144       0.3925      0.00000
    145       0.4611      0.00000
    146       0.6525      0.00000
    147       0.7746      0.00000
    148       0.8073      0.00000
    149       1.3117      0.00000
    150       1.4084      0.00000
    151       1.4899      0.00000
    152       1.5496      0.00000
    153       1.6515      0.00000
    154       1.6826      0.00000
    155       2.5555      0.00000
    156       2.6648      0.00000
    157       2.8436      0.00000
    158       2.8882      0.00000
    159       3.0437      0.00000
    160       3.1455      0.00000
    161       3.1729      0.00000
    162       3.2161      0.00000
    163       3.3013      0.00000
    164       3.3424      0.00000
    165       3.4106      0.00000
    166       3.4640      0.00000
    167       3.5284      0.00000
    168       3.5573      0.00000
    169       3.7006      0.00000
    170       3.8707      0.00000
    171       3.9911      0.00000
    172       4.1614      0.00000
    173       4.2220      0.00000
    174       4.2877      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7677      1.00000
      2     -24.7558      1.00000
      3     -24.6978      1.00000
      4     -24.6636      1.00000
      5     -24.6616      1.00000
      6     -24.6003      1.00000
      7     -22.3757      1.00000
      8     -22.3444      1.00000
      9     -22.3408      1.00000
     10     -22.3224      1.00000
     11     -22.2874      1.00000
     12     -22.2812      1.00000
     13     -19.2554      1.00000
     14     -19.2415      1.00000
     15     -19.1514      1.00000
     16     -18.2812      1.00000
     17     -17.3528      1.00000
     18     -17.3267      1.00000
     19     -17.2346      1.00000
     20     -16.7131      1.00000
     21     -16.6889      1.00000
     22     -16.5886      1.00000
     23     -15.6265      1.00000
     24     -15.5321      1.00000
     25     -15.4878      1.00000
     26     -14.0363      1.00000
     27     -13.9793      1.00000
     28     -13.9448      1.00000
     29     -13.8384      1.00000
     30     -13.7170      1.00000
     31     -13.7031      1.00000
     32     -12.2452      1.00000
     33     -12.2313      1.00000
     34     -12.1209      1.00000
     35     -12.0314      1.00000
     36     -11.9696      1.00000
     37     -11.9049      1.00000
     38     -11.4032      1.00000
     39     -11.1765      1.00000
     40     -11.0589      1.00000
     41     -10.3417      1.00000
     42     -10.2602      1.00000
     43     -10.1583      1.00000
     44      -9.8888      1.00000
     45      -9.8416      1.00000
     46      -9.7916      1.00000
     47      -9.6678      1.00000
     48      -9.5838      1.00000
     49      -9.4992      1.00000
     50      -9.4602      1.00000
     51      -9.4267      1.00000
     52      -9.2698      1.00000
     53      -8.9532      1.00000
     54      -8.9228      1.00000
     55      -8.8203      1.00000
     56      -8.7358      1.00000
     57      -8.6544      1.00000
     58      -8.5782      1.00000
     59      -8.5257      1.00000
     60      -8.4561      1.00000
     61      -8.2941      1.00000
     62      -7.9768      1.00000
     63      -7.8714      1.00000
     64      -7.7872      1.00000
     65      -7.4182      1.00000
     66      -7.3219      1.00000
     67      -7.2744      1.00000
     68      -7.2210      1.00000
     69      -7.0777      1.00000
     70      -7.0241      1.00000
     71      -6.9103      1.00000
     72      -6.8482      1.00000
     73      -6.7797      1.00000
     74      -6.2554      1.00000
     75      -6.1779      1.00000
     76      -6.1063      1.00000
     77      -6.0387      1.00000
     78      -6.0160      1.00000
     79      -5.9625      1.00000
     80      -5.9095      1.00000
     81      -5.8819      1.00000
     82      -5.7740      1.00000
     83      -5.7429      1.00000
     84      -5.6639      1.00000
     85      -5.6002      1.00000
     86      -5.5002      1.00000
     87      -5.4153      1.00000
     88      -5.3095      1.00000
     89      -5.2393      1.00000
     90      -5.2106      1.00000
     91      -5.1182      1.00000
     92      -4.9832      1.00000
     93      -4.8725      1.00000
     94      -4.8171      1.00000
     95      -4.7398      1.00000
     96      -4.7062      1.00000
     97      -4.6300      1.00000
     98      -4.5662      1.00000
     99      -4.4818      1.00000
    100      -4.4370      1.00000
    101      -4.3476      1.00000
    102      -4.1592      1.00000
    103      -4.1252      1.00000
    104      -4.0234      1.00000
    105      -3.9928      1.00000
    106      -3.9075      1.00000
    107      -3.8446      1.00000
    108      -3.7524      1.00000
    109      -3.7045      1.00000
    110      -3.6180      1.00000
    111      -3.5246      1.00000
    112      -3.3502      1.00000
    113      -3.1158      1.00000
    114      -3.0180      1.00000
    115      -2.7626      1.00000
    116      -2.1519      1.00000
    117      -1.9858      1.00000
    118      -1.8922      1.00000
    119      -1.8557      1.00000
    120      -1.6031      1.00000
    121      -1.3716      0.00000
    122      -1.2780      0.00000
    123      -1.1493      0.00000
    124      -1.0194      0.00000
    125      -0.9741      0.00000
    126      -0.9615      0.00000
    127      -0.9369      0.00000
    128      -0.8862      0.00000
    129      -0.6980      0.00000
    130      -0.6941      0.00000
    131      -0.6584      0.00000
    132      -0.5585      0.00000
    133      -0.4172      0.00000
    134      -0.3531      0.00000
    135      -0.2108      0.00000
    136      -0.1663      0.00000
    137      -0.1146      0.00000
    138      -0.0932      0.00000
    139      -0.0742      0.00000
    140      -0.0023      0.00000
    141       0.0745      0.00000
    142       0.1561      0.00000
    143       0.2546      0.00000
    144       0.4261      0.00000
    145       0.4839      0.00000
    146       0.6000      0.00000
    147       0.7605      0.00000
    148       0.8591      0.00000
    149       1.2982      0.00000
    150       1.3716      0.00000
    151       1.4496      0.00000
    152       1.5263      0.00000
    153       1.5868      0.00000
    154       1.6521      0.00000
    155       2.2680      0.00000
    156       2.5005      0.00000
    157       2.6023      0.00000
    158       2.8787      0.00000
    159       2.9891      0.00000
    160       3.0706      0.00000
    161       3.1214      0.00000
    162       3.1783      0.00000
    163       3.2639      0.00000
    164       3.3346      0.00000
    165       3.4134      0.00000
    166       3.4285      0.00000
    167       3.5253      0.00000
    168       3.6321      0.00000
    169       3.7286      0.00000
    170       3.9700      0.00000
    171       4.1017      0.00000
    172       4.1439      0.00000
    173       4.3331      0.00000
    174       4.4474      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
-11.227   0.095  -0.163   0.035   0.057 -11.603   0.093  -0.158
  0.095 -11.365   0.087   0.112  -0.143   0.093 -11.738   0.084
 -0.163   0.087 -11.194   0.177  -0.101  -0.158   0.084 -11.571
  0.035   0.112   0.177 -11.177   0.142   0.034   0.108   0.172
  0.057  -0.143  -0.101   0.142 -11.117   0.055  -0.139  -0.098
-11.603   0.093  -0.158   0.034   0.055 -11.942   0.090  -0.154
  0.093 -11.738   0.084   0.108  -0.139   0.090 -12.072   0.082
 -0.158   0.084 -11.571   0.172  -0.098  -0.154   0.082 -11.911
  0.034   0.108   0.172 -11.555   0.139   0.033   0.105   0.168
  0.055  -0.139  -0.098   0.139 -11.496   0.054  -0.135  -0.095
 -0.044  -0.030   0.008  -0.043  -0.033  -0.043  -0.029   0.007
 -0.082  -0.055   0.014  -0.080  -0.062  -0.081  -0.054   0.013
  0.004  -0.003  -0.006   0.000  -0.008   0.004  -0.003  -0.006
  0.000   0.002   0.001   0.004   0.002   0.000   0.002   0.001
  0.004   0.000  -0.002   0.002   0.004   0.004   0.000  -0.002
  0.004  -0.003  -0.007   0.001  -0.008   0.004  -0.003  -0.007
  0.001  -0.001   0.003   0.003   0.003   0.001  -0.001   0.003
  0.003   0.001  -0.003   0.003   0.003   0.003   0.001  -0.003
 pseudopotential strength for first ion, spin component:           2
 -8.703   0.116   0.004   0.101  -0.060  -9.159   0.113   0.004
  0.116  -8.766  -0.018   0.035   0.028   0.113  -9.220  -0.018
  0.004  -0.018  -8.862  -0.074  -0.031   0.004  -0.018  -9.315
  0.101   0.035  -0.074  -8.747   0.055   0.098   0.034  -0.073
 -0.060   0.028  -0.031   0.055  -8.849  -0.059   0.028  -0.030
 -9.159   0.113   0.004   0.098  -0.059  -9.575   0.110   0.004
  0.113  -9.220  -0.018   0.034   0.028   0.110  -9.634  -0.018
  0.004  -0.018  -9.315  -0.073  -0.030   0.004  -0.018  -9.727
  0.098   0.034  -0.073  -9.202   0.053   0.096   0.033  -0.072
 -0.059   0.028  -0.030   0.053  -9.302  -0.057   0.028  -0.029
  0.004  -0.003   0.005  -0.010   0.000   0.005  -0.002   0.004
  0.010  -0.005   0.009  -0.016   0.002   0.012  -0.004   0.008
  0.007  -0.002  -0.001  -0.004  -0.011   0.007  -0.002  -0.001
 -0.004   0.022  -0.013   0.015  -0.001  -0.004   0.021  -0.013
  0.013  -0.004   0.000  -0.005   0.007   0.012  -0.004   0.000
  0.008  -0.003  -0.001  -0.005  -0.012   0.008  -0.003  -0.001
 -0.005   0.025  -0.016   0.016  -0.002  -0.005   0.024  -0.015
  0.015  -0.005   0.000  -0.007   0.008   0.014  -0.005   0.000
 total augmentation occupancy for first ion, spin component:           1
  7.854   1.526   1.614  -0.060  -0.720  -6.073  -1.567  -1.566  -0.017   0.763   0.137  -0.119  -0.023  -0.141   0.139   0.009
  1.526   5.672  -0.557   0.581  -0.294  -1.567  -3.967   0.610  -0.664   0.295  -0.009  -0.115   0.049   0.370  -0.156  -0.002
  1.614  -0.557   5.420  -0.914  -0.145  -1.553   0.611  -3.612   1.013   0.123   0.138  -0.000   0.129  -0.296   0.252  -0.003
 -0.060   0.581  -0.914   4.614  -0.198  -0.027  -0.655   1.004  -2.911   0.173  -0.238  -0.056  -0.152   0.337  -0.020   0.013
 -0.720  -0.294  -0.145  -0.198   4.016   0.760   0.303   0.102   0.194  -2.193   0.172   0.014   0.008  -0.040  -0.063  -0.012
 -6.073  -1.567  -1.553  -0.027   0.760   5.583   1.618   1.411   0.066  -0.734  -0.017   0.091   0.017   0.142  -0.152  -0.006
 -1.567  -3.967   0.611  -0.655   0.303   1.618   3.472  -0.594   0.789  -0.413   0.115   0.079  -0.058  -0.399   0.159   0.004
 -1.566   0.610  -3.612   1.004   0.102   1.411  -0.594   3.195  -0.941  -0.141  -0.165   0.015  -0.134   0.310  -0.229   0.007
 -0.017  -0.664   1.013  -2.911   0.194   0.066   0.789  -0.941   2.521  -0.109   0.340   0.005   0.153  -0.333   0.040  -0.020
  0.763   0.295   0.123   0.173  -2.193  -0.734  -0.413  -0.141  -0.109   1.784  -0.155  -0.013  -0.007   0.053   0.046   0.007
  0.137  -0.009   0.138  -0.238   0.172  -0.017   0.115  -0.165   0.340  -0.155   1.837  -0.289  -0.096   0.068  -0.038   0.020
 -0.119  -0.115  -0.000  -0.056   0.014   0.091   0.079   0.015   0.005  -0.013  -0.289   0.063   0.023  -0.023   0.006  -0.004
 -0.023   0.049   0.129  -0.152   0.008   0.017  -0.058  -0.134   0.153  -0.007  -0.096   0.023   0.257   0.023   0.009  -0.031
 -0.141   0.370  -0.296   0.337  -0.040   0.142  -0.399   0.310  -0.333   0.053   0.068  -0.023   0.023   0.215   0.041   0.000
  0.139  -0.156   0.252  -0.020  -0.063  -0.152   0.159  -0.229   0.040   0.046  -0.038   0.006   0.009   0.041   0.232   0.003
  0.009  -0.002  -0.003   0.013  -0.012  -0.006   0.004   0.007  -0.020   0.007   0.020  -0.004  -0.031   0.000   0.003   0.005
  0.015  -0.015   0.021  -0.025   0.002  -0.021   0.034  -0.034   0.040  -0.004  -0.016   0.003   0.000  -0.026  -0.004  -0.001
 -0.021   0.012  -0.028   0.004   0.018   0.029  -0.019   0.032  -0.006  -0.013   0.006  -0.001   0.003  -0.004  -0.031  -0.001
 total augmentation occupancy for first ion, spin component:           2
  5.780   1.058   1.110   0.091  -0.569  -3.484  -0.819  -0.772  -0.034   0.383   0.093  -0.084  -0.005  -0.031   0.023   0.007
  1.058   4.390  -0.289   0.083  -0.078  -0.825  -2.344   0.143  -0.090   0.151   0.010  -0.089   0.020   0.136  -0.054  -0.000
  1.110  -0.289   4.151  -0.618  -0.012  -0.784   0.155  -2.294   0.335   0.042   0.015   0.026   0.069  -0.094   0.058   0.006
  0.091   0.083  -0.618   3.439  -0.134  -0.033  -0.103   0.339  -1.693   0.082   0.033  -0.094  -0.038   0.092  -0.016  -0.007
 -0.569  -0.078  -0.012  -0.134   3.228   0.394   0.139   0.070   0.053  -1.614   0.120   0.008   0.019  -0.028  -0.002  -0.007
 -3.484  -0.825  -0.784  -0.033   0.394   2.027   0.590   0.572   0.013  -0.290  -0.070   0.054   0.003   0.011  -0.004  -0.004
 -0.819  -2.344   0.155  -0.103   0.139   0.590   1.192  -0.081   0.044  -0.093  -0.026   0.059  -0.004  -0.067   0.027  -0.001
 -0.772   0.143  -2.294   0.339   0.070   0.572  -0.081   1.146  -0.229  -0.044   0.005  -0.017  -0.039   0.046  -0.042  -0.005
 -0.034  -0.090   0.335  -1.693   0.053   0.013   0.044  -0.229   0.715  -0.067  -0.054   0.056   0.015  -0.055  -0.001   0.006
  0.383   0.151   0.042   0.082  -1.614  -0.290  -0.093  -0.044  -0.067   0.673  -0.066  -0.016  -0.008   0.010   0.003   0.004
  0.093   0.010   0.015   0.033   0.120  -0.070  -0.026   0.005  -0.054  -0.066  -0.173   0.084   0.013  -0.017   0.008  -0.002
 -0.084  -0.089   0.026  -0.094   0.008   0.054   0.059  -0.017   0.056  -0.016   0.084  -0.014  -0.002  -0.001  -0.001   0.001
 -0.005   0.020   0.069  -0.038   0.019   0.003  -0.004  -0.039   0.015  -0.008   0.013  -0.002   0.000  -0.002   0.000   0.006
 -0.031   0.136  -0.094   0.092  -0.028   0.011  -0.067   0.046  -0.055   0.010  -0.017  -0.001  -0.002   0.008  -0.007   0.000
  0.023  -0.054   0.058  -0.016  -0.002  -0.004   0.027  -0.042  -0.001   0.003   0.008  -0.001   0.000  -0.007  -0.005   0.000
  0.007  -0.000   0.006  -0.007  -0.007  -0.004  -0.001  -0.005   0.006   0.004  -0.002   0.001   0.006   0.000   0.000  -0.001
 -0.005   0.024  -0.018   0.018  -0.002   0.004  -0.018   0.014  -0.013   0.002   0.002  -0.001   0.000   0.005   0.001   0.000
  0.006  -0.008   0.005  -0.002   0.006  -0.005   0.006  -0.005   0.001  -0.004  -0.001   0.000   0.000   0.001   0.005   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.322   0.398   6.101   6.821
  2        0.324   0.405   6.069   6.798
  3        0.324   0.403   6.100   6.826
  4        0.405   0.541   6.237   7.183
  5        0.322   0.400   6.099   6.821
  6        0.340   0.425   6.031   6.796
  7        0.638   0.048   0.000   0.686
  8        0.637   0.049   0.000   0.686
  9        0.637   0.048   0.000   0.686
 10        0.639   0.048   0.000   0.687
 11        0.638   0.048   0.000   0.687
 12        0.638   0.049   0.000   0.686
 13        0.853   1.699   0.000   2.552
 14        0.856   1.708   0.000   2.564
 15        0.853   1.704   0.000   2.558
 16        0.853   1.701   0.000   2.555
 17        0.852   1.697   0.000   2.550
 18        0.855   1.710   0.000   2.565
 19        0.860   1.770   0.000   2.630
 20        0.863   1.767   0.000   2.630
 21        0.859   1.768   0.000   2.627
 22        0.863   1.772   0.000   2.635
 23        0.860   1.768   0.000   2.628
 24        0.860   1.763   0.000   2.623
 25        0.863   1.693   0.000   2.555
 26        0.864   1.695   0.000   2.560
 27        0.862   1.693   0.000   2.555
 28        0.864   1.698   0.000   2.562
 29        0.862   1.692   0.000   2.554
 30        0.860   1.686   0.000   2.546
 31        0.875   1.763   0.000   2.638
 32        0.875   1.765   0.000   2.640
 33        0.874   1.764   0.000   2.638
 34        0.876   1.766   0.000   2.642
 35        0.874   1.760   0.000   2.634
 36        0.875   1.767   0.000   2.642
 37        1.333   2.406   0.000   3.739
 38        1.339   2.387   0.000   3.726
 39        1.333   2.410   0.000   3.743
 40        1.339   2.396   0.000   3.735
 41        1.332   2.408   0.000   3.740
 42        1.336   2.408   0.000   3.744
 43        1.561   3.588   0.000   5.149
 44        1.560   3.584   0.000   5.144
 45        1.561   3.588   0.000   5.149
 46        1.568   3.579   0.000   5.147
 47        1.561   3.588   0.000   5.149
 48        1.564   3.570   0.000   5.134
 49        1.578   3.557   0.000   5.134
 50        1.582   3.555   0.000   5.137
 51        1.577   3.556   0.000   5.133
 52        1.576   3.559   0.000   5.135
 53        1.577   3.555   0.000   5.133
 54        1.576   3.562   0.000   5.138
 55        1.601   3.273   0.000   4.873
------------------------------------------------
tot       55.028 104.960  36.637 196.625
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.022   0.025   3.390   3.437
  2        0.022   0.025   3.444   3.492
  3        0.021   0.025   3.393   3.439
  4        0.023   0.010   2.676   2.709
  5        0.021   0.025   3.397   3.443
  6        0.026   0.030   3.513   3.569
  7        0.001   0.000   0.000   0.001
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13       -0.000  -0.004   0.000  -0.004
 14        0.000   0.013   0.000   0.013
 15        0.001   0.008   0.000   0.009
 16        0.000   0.005   0.000   0.005
 17        0.000   0.006   0.000   0.006
 18        0.001   0.007   0.000   0.007
 19        0.003   0.017   0.000   0.020
 20        0.003   0.005   0.000   0.007
 21        0.003   0.014   0.000   0.016
 22        0.002   0.011   0.000   0.013
 23        0.003   0.012   0.000   0.015
 24        0.002   0.009   0.000   0.011
 25        0.001   0.003   0.000   0.005
 26        0.001   0.004   0.000   0.005
 27        0.001   0.002   0.000   0.004
 28        0.001   0.012   0.000   0.013
 29        0.001   0.003   0.000   0.004
 30        0.002   0.005   0.000   0.007
 31        0.001  -0.002   0.000  -0.001
 32        0.002   0.012   0.000   0.015
 33        0.001   0.007   0.000   0.009
 34        0.002   0.010   0.000   0.013
 35        0.002   0.008   0.000   0.010
 36        0.002   0.010   0.000   0.012
 37        0.009   0.109   0.000   0.118
 38        0.009   0.083   0.000   0.092
 39        0.009   0.110   0.000   0.120
 40        0.008   0.078   0.000   0.086
 41        0.009   0.109   0.000   0.118
 42        0.009   0.116   0.000   0.125
 43        0.016   0.105   0.000   0.122
 44        0.016   0.126   0.000   0.142
 45        0.016   0.104   0.000   0.120
 46        0.015   0.101   0.000   0.117
 47        0.016   0.102   0.000   0.118
 48        0.010   0.055   0.000   0.065
 49        0.006   0.061   0.000   0.068
 50        0.008   0.065   0.000   0.073
 51        0.006   0.059   0.000   0.065
 52        0.007   0.077   0.000   0.084
 53        0.006   0.057   0.000   0.064
 54        0.006   0.061   0.000   0.067
 55        0.007   0.499   0.000   0.506
------------------------------------------------
tot        0.364   2.398  19.813  22.574
 
    FORLOC:  cpu time    0.0290: real time    0.0290
    FORNL :  cpu time    6.6632: real time    6.6670
    STRESS:  cpu time    7.4231: real time    7.4287
    FORCOR:  cpu time    0.3039: real time    0.3042
    OFIELD:  cpu time    0.0009: real time    0.0009

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

         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)   -5.47307

 E6    (eV) :    -3.6012
 E8    (eV) :    -1.8719
 % E8        : 34.20
    FORVDW:  cpu time    0.2029: real time    0.2030

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   263.48071   263.48071   263.48071
  Ewald   21605.38563 -3706.97606 -4180.33160  -212.58785   763.40175   -92.09599
  Hartree 24246.26181  1633.50191  1195.32237  -107.45447   800.27994   -71.45582
  E(xc)   -1130.81323 -1137.26126 -1136.77218    -0.22072    -0.41092    -0.41676
  Local  -49151.09443 -1357.89350  -444.65140   308.92829 -1572.54304   158.84611
  n-local  -134.29518  -108.81295  -110.88910    -2.45432    -1.59203    -0.94191
  augment   212.54562   211.43638   211.41260     1.99558     2.41087     2.04187
  Kinetic  4093.36563  4202.62459  4204.56976    12.58542     8.91467     3.53780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.28080    -2.29034    -2.46376     0.06410    -0.11744     0.26670
  -------------------------------------------------------------------------------------
  Total       1.55577    -2.19053    -0.32261     0.85604     0.34380    -0.21800
  in kB       1.68332    -2.37012    -0.34906     0.92622     0.37198    -0.23587
  external pressure =       -0.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1480.78
      direct lattice vectors                 reciprocal lattice vectors
     6.934660000  0.000000000  0.000000000     0.144203177  0.021193015  0.036796273
    -2.308048268 15.704603341  0.000000000     0.000000000  0.063675597  0.036792467
    -2.314871306 -7.856397374 13.596826643     0.000000000  0.000000000  0.073546573

  length of vectors
     6.934660000 15.873300000 15.873100000     0.150325200  0.073540923  0.073546573


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.361E+02 -.174E+03 0.272E+03   0.351E+02 0.173E+03 -.272E+03   0.103E+01 0.963E+00 -.380E+00
   0.655E+02 0.208E+03 -.307E+03   -.637E+02 -.208E+03 0.306E+03   -.174E+01 -.376E+00 0.115E+01
   -.363E+02 0.295E+03 0.890E+01   0.352E+02 -.295E+03 -.849E+01   0.111E+01 -.614E+00 -.513E+00
   -.824E+02 -.188E+03 -.264E+01   0.817E+02 0.191E+03 0.237E+01   0.139E+01 -.389E+01 0.619E+00
   -.384E+02 -.163E+03 -.275E+03   0.374E+02 0.163E+03 0.275E+03   0.108E+01 -.780E-01 0.101E+01
   0.633E+02 0.190E+03 0.283E+03   -.624E+02 -.189E+03 -.282E+03   -.908E+00 -.648E+00 -.585E+00
   -.533E+02 0.313E+02 -.551E+02   0.589E+02 -.324E+02 0.568E+02   -.563E+01 0.107E+01 -.171E+01
   0.512E+02 -.355E+02 0.437E+02   -.568E+02 0.366E+02 -.456E+02   0.558E+01 -.108E+01 0.191E+01
   -.520E+02 -.550E+02 -.199E+01   0.576E+02 0.571E+02 0.209E+01   -.560E+01 -.209E+01 -.106E+00
   0.528E+02 0.551E+02 0.643E+01   -.584E+02 -.571E+02 -.659E+01   0.562E+01 0.200E+01 0.159E+00
   0.523E+02 -.214E+02 -.526E+02   -.579E+02 0.224E+02 0.544E+02   0.560E+01 -.100E+01 -.184E+01
   -.523E+02 0.261E+02 0.513E+02   0.579E+02 -.271E+02 -.532E+02   -.558E+01 0.105E+01 0.186E+01
   0.360E+02 -.294E+02 0.945E+02   -.358E+02 0.284E+02 -.943E+02   -.214E+00 0.106E+01 -.236E+00
   -.155E+02 0.262E+02 -.175E+03   0.154E+02 -.249E+02 0.174E+03   0.960E-01 -.133E+01 0.596E+00
   -.383E+02 -.874E+02 0.568E+02   0.381E+02 0.864E+02 -.576E+02   0.194E+00 0.951E+00 0.776E+00
   0.323E+02 0.101E+03 -.336E+02   -.321E+02 -.998E+02 0.342E+02   -.202E+00 -.747E+00 -.606E+00
   0.341E+02 -.812E+02 -.714E+02   -.340E+02 0.814E+02 0.705E+02   -.118E+00 -.199E+00 0.955E+00
   -.291E+02 0.984E+02 0.691E+02   0.289E+02 -.987E+02 -.679E+02   0.262E+00 0.356E+00 -.119E+01
   -.400E+01 0.470E+02 0.203E+02   0.354E+01 -.479E+02 -.209E+02   0.449E+00 0.887E+00 0.590E+00
   0.270E+02 -.537E+02 -.828E+02   -.264E+02 0.545E+02 0.833E+02   -.549E+00 -.739E+00 -.415E+00
   -.778E+01 0.110E+02 -.651E+02   0.731E+01 -.111E+02 0.660E+02   0.456E+00 0.114E+00 -.920E+00
   0.899E+01 -.122E+01 0.914E+02   -.881E+01 0.164E+01 -.923E+02   -.163E+00 -.419E+00 0.861E+00
   -.608E+01 -.621E+02 0.231E+02   0.559E+01 0.630E+02 -.234E+02   0.487E+00 -.825E+00 0.313E+00
   0.827E+01 0.755E+02 -.314E+02   -.804E+01 -.763E+02 0.317E+02   -.221E+00 0.855E+00 -.295E+00
   0.465E+02 0.146E+03 0.953E+02   -.501E+02 -.151E+03 -.979E+02   0.360E+01 0.470E+01 0.257E+01
   -.422E+02 -.140E+03 -.121E+03   0.455E+02 0.144E+03 0.124E+03   -.327E+01 -.434E+01 -.318E+01
   0.466E+02 0.120E+02 -.185E+03   -.501E+02 -.121E+02 0.191E+03   0.349E+01 0.156E+00 -.531E+01
   -.320E+02 0.254E+02 0.211E+03   0.352E+02 -.243E+02 -.216E+03   -.316E+01 -.107E+01 0.506E+01
   0.471E+02 -.170E+03 0.808E+02   -.506E+02 0.175E+03 -.833E+02   0.346E+01 -.460E+01 0.251E+01
   -.551E+02 0.178E+03 -.951E+02   0.586E+02 -.183E+03 0.970E+02   -.353E+01 0.461E+01 -.183E+01
   -.866E+02 0.575E+02 -.134E+03   0.891E+02 -.581E+02 0.134E+03   -.246E+01 0.585E+00 -.370E+00
   0.956E+02 -.744E+02 0.646E+02   -.980E+02 0.750E+02 -.653E+02   0.249E+01 -.585E+00 0.691E+00
   -.906E+02 -.102E+03 0.671E+00   0.929E+02 0.103E+03 -.577E+00   -.232E+01 -.921E+00 -.949E-01
   0.923E+02 0.104E+03 0.239E+02   -.947E+02 -.105E+03 -.243E+02   0.237E+01 0.583E+00 0.374E+00
   0.889E+02 -.333E+02 -.103E+03   -.913E+02 0.335E+02 0.104E+03   0.241E+01 -.142E+00 -.780E+00
   -.883E+02 0.518E+02 0.973E+02   0.906E+02 -.521E+02 -.981E+02   -.235E+01 0.336E+00 0.781E+00
   0.537E+02 -.263E+02 0.451E+03   -.573E+02 0.304E+02 -.454E+03   0.365E+01 -.425E+01 0.367E+01
   -.483E+02 0.561E+02 -.511E+03   0.523E+02 -.602E+02 0.515E+03   -.406E+01 0.419E+01 -.363E+01
   0.541E+02 0.392E+03 -.216E+03   -.577E+02 -.397E+03 0.214E+03   0.360E+01 0.511E+01 0.209E+01
   -.773E+02 -.361E+03 0.249E+03   0.817E+02 0.366E+03 -.247E+03   -.456E+01 -.540E+01 -.205E+01
   0.560E+02 -.383E+03 -.234E+03   -.596E+02 0.384E+03 0.239E+03   0.374E+01 -.822E+00 -.553E+01
   -.401E+02 0.412E+03 0.243E+03   0.439E+02 -.414E+03 -.248E+03   -.386E+01 0.111E+01 0.523E+01
   0.353E+02 0.250E+02 0.148E+03   -.467E+02 0.352E+01 -.143E+03   0.114E+02 -.285E+02 -.556E+01
   -.280E+02 -.657E+02 -.742E+02   0.420E+02 0.439E+02 0.605E+02   -.140E+02 0.217E+02 0.137E+02
   0.364E+02 0.101E+03 -.107E+03   -.478E+02 -.109E+03 0.790E+02   0.114E+02 0.853E+01 0.279E+02
   -.797E+02 0.164E+03 0.128E+03   0.101E+03 -.171E+03 -.995E+02   -.217E+02 0.710E+01 -.286E+02
   0.347E+02 -.153E+03 -.445E+02   -.460E+02 0.133E+03 0.663E+02   0.113E+02 0.198E+02 -.218E+02
   -.631E+02 0.942E+02 -.525E+02   0.759E+02 -.664E+02 0.373E+02   -.128E+02 -.277E+02 0.153E+02
   -.168E+03 0.306E+03 0.446E+02   0.210E+03 -.325E+03 -.439E+02   -.417E+02 0.190E+02 -.727E+00
   0.137E+03 -.272E+03 -.130E+03   -.182E+03 0.288E+03 0.133E+03   0.452E+02 -.159E+02 -.298E+01
   -.166E+03 -.125E+03 -.301E+03   0.207E+03 0.136E+03 0.317E+03   -.414E+02 -.111E+02 -.160E+02
   0.173E+03 0.893E+02 0.330E+03   -.214E+03 -.918E+02 -.346E+03   0.411E+02 0.254E+01 0.164E+02
   -.168E+03 -.201E+03 0.259E+03   0.210E+03 0.209E+03 -.277E+03   -.416E+02 -.781E+01 0.177E+02
   0.158E+03 0.249E+03 -.254E+03   -.199E+03 -.260E+03 0.268E+03   0.406E+02 0.119E+02 -.147E+02
   0.963E+02 -.541E+03 0.261E+03   -.109E+03 0.562E+03 -.267E+03   0.127E+02 -.207E+02 0.585E+01
 -----------------------------------------------------------------------------------------------
   -.210E+01 0.267E+02 -.878E+01   -.227E-12 -.568E-12 0.227E-12   0.209E+01 -.267E+02 0.879E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.28121      4.45274      1.52980         0.001298      0.000755     -0.000965
      2.56141      3.37046     12.07944        -0.000144     -0.000277      0.002052
      4.35139      3.06124      2.15767        -0.000525      0.001342     -0.002817
     -2.26538      5.05331     11.40197        -0.004727     -0.006012     -0.001587
      2.01740      4.31741      3.06621         0.000714      0.001277     -0.001744
      0.29667      3.56580     10.48318         0.002238      0.002279     -0.004578
      0.00331     15.18997      0.82864        -0.006549     -0.002971      0.009816
      2.33519     -7.40309     12.91777        -0.001071      0.001496      0.006329
     -0.00220      4.77888      6.87676        -0.003075      0.001184     -0.002820
      2.30787      3.07390      6.69821         0.005660     -0.007185     -0.001756
      0.01463      8.29295      0.77328         0.005572      0.009773      0.012240
      2.29441     -0.38435     12.79103        -0.003030     -0.002876     -0.004959
      6.42482      1.30458      0.18925         0.000914      0.004440      0.004970
     -4.09680      6.49107     13.58064        -0.008848     -0.001745      0.000767
     -1.78274      4.41512      8.02424        -0.004568     -0.006509     -0.000762
      4.10090      3.39510      5.55659         0.002772     -0.003107     -0.007577
      1.77953      7.10285      1.06331         0.008187      0.000390      0.004245
      0.52656      0.80030     12.50623        -0.006141      0.005468      0.002311
      0.81564      1.00447      0.61508        -0.007415     -0.000421      0.002080
      1.52412      6.79162     13.14024         0.000612      0.003954     -0.001950
     -1.49948      3.88846      5.63071        -0.002708      0.000335     -0.002752
      3.82205      3.91573      7.94840         0.007892     -0.008740      0.000587
      3.11144      6.88615      0.60405        -0.003179      0.003726      0.000165
     -0.78898      1.04768     12.98151         0.005539      0.008054      0.005589
      1.76484      1.98686      1.17915        -0.000620     -0.000651     -0.000168
      0.59950      5.84114     12.46979         0.002141     -0.001126     -0.006289
     -0.55412      3.95093      4.49394         0.002123      0.002286     -0.000081
      2.92154      3.75475      9.11278         0.008226     -0.007599      0.001248
      4.05603      5.86987      1.12881         0.004176      0.002133     -0.003066
     -1.69916      2.12368     12.48802        -0.001820      0.002728      0.007837
     -1.01840     15.39115      0.51006         0.000335      0.002900      0.010585
      3.34606     -7.60705     13.26789        -0.007942     -0.000072      0.002567
     -1.02043      4.39212      6.85262         0.009579      0.001567     -0.004311
      3.33094      3.44657      6.72751        -0.005080     -0.007920      0.001333
      1.03126      8.10879      0.42965         0.001031      0.008548      0.005674
      1.28008     -0.19403     13.13912         0.003253     -0.004271     -0.000307
      5.64527      2.88876      0.11733        -0.000266     -0.001245      0.001995
     -3.30493      4.91505     13.53724        -0.001397      0.001871      0.000451
      3.31280      2.59854      4.19576        -0.000912      0.001094     -0.003106
     -0.99668      5.20031      9.40410        -0.002306     -0.001196     -0.001872
      0.98030      6.31960      2.42964         0.000879      0.001812      0.001792
      1.30798      1.53678     11.11234        -0.000239      0.001803     -0.002179
      1.32445      3.15973      1.55531         0.001744      0.007916     -0.004724
      1.10352      4.77491     11.88526         0.001506      0.007735     -0.008523
     -0.99259      3.71846      3.28494         0.001090     -0.002314     -0.006550
      3.47084      3.65045     10.27628         0.010300     -0.026900     -0.003006
      3.61986      4.94647      1.94382        -0.002663      0.000511      0.007856
     -1.22994      3.14399     11.82828         0.007666      0.009870      0.009704
      2.98331      1.69063      1.32513        -0.002900     -0.003766      0.004171
     -0.62164      6.09177     12.42132        -0.006048      0.008800     -0.012330
      0.65792      4.25408      4.68069         0.002418      0.003295     -0.001468
      1.66877      3.64854      8.93803         0.001044      0.001690      0.003575
      5.26571      5.87555      0.76880         0.000864      0.001394     -0.007003
     -2.92748      2.03409     12.77804         0.004752      0.005388      0.002700
     -3.14776      6.39378     11.01167        -0.020350     -0.020913     -0.013388
 -----------------------------------------------------------------------------------
    total drift:                               -0.005722      0.013757      0.007436


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -405.71181648 eV

  energy  without entropy=     -405.71181648  energy(sigma->0) =     -405.71181648
 


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


    POTLOK:  cpu time    0.3068: real time    0.3069


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


 stress matrix after NEB project (eV)
      1.55577      0.85604     -0.21800
      0.85604     -2.19053      0.34380
     -0.21800      0.34380     -0.32261
  FORCES: max atom, RMS     0.032105    0.009831
  FORCE total and by dimension    0.072906    0.026900
  Stress total and by dimension    3.019923    2.190528
 writing wavefunctions
     LOOP+:  cpu time   59.7811: real time   59.9474
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.322   0.398   6.101   6.821
  2        0.324   0.405   6.069   6.798
  3        0.324   0.403   6.100   6.826
  4        0.405   0.541   6.237   7.183
  5        0.322   0.400   6.099   6.821
  6        0.340   0.425   6.031   6.796
  7        0.638   0.048   0.000   0.686
  8        0.637   0.049   0.000   0.686
  9        0.637   0.048   0.000   0.686
 10        0.639   0.048   0.000   0.687
 11        0.638   0.048   0.000   0.687
 12        0.638   0.049   0.000   0.686
 13        0.853   1.699   0.000   2.552
 14        0.856   1.708   0.000   2.564
 15        0.853   1.704   0.000   2.558
 16        0.853   1.701   0.000   2.555
 17        0.852   1.697   0.000   2.550
 18        0.855   1.710   0.000   2.565
 19        0.860   1.770   0.000   2.630
 20        0.863   1.767   0.000   2.630
 21        0.859   1.768   0.000   2.627
 22        0.863   1.772   0.000   2.635
 23        0.860   1.768   0.000   2.628
 24        0.860   1.763   0.000   2.623
 25        0.863   1.693   0.000   2.555
 26        0.864   1.695   0.000   2.560
 27        0.862   1.693   0.000   2.555
 28        0.864   1.698   0.000   2.562
 29        0.862   1.692   0.000   2.554
 30        0.860   1.686   0.000   2.546
 31        0.875   1.763   0.000   2.638
 32        0.875   1.765   0.000   2.640
 33        0.874   1.764   0.000   2.638
 34        0.876   1.766   0.000   2.642
 35        0.874   1.760   0.000   2.634
 36        0.875   1.767   0.000   2.642
 37        1.333   2.406   0.000   3.739
 38        1.339   2.387   0.000   3.726
 39        1.333   2.410   0.000   3.743
 40        1.339   2.396   0.000   3.735
 41        1.332   2.408   0.000   3.740
 42        1.336   2.408   0.000   3.744
 43        1.561   3.588   0.000   5.149
 44        1.560   3.584   0.000   5.144
 45        1.561   3.588   0.000   5.149
 46        1.568   3.579   0.000   5.147
 47        1.561   3.588   0.000   5.149
 48        1.564   3.570   0.000   5.134
 49        1.578   3.557   0.000   5.134
 50        1.582   3.555   0.000   5.137
 51        1.577   3.556   0.000   5.133
 52        1.576   3.559   0.000   5.135
 53        1.577   3.555   0.000   5.133
 54        1.576   3.562   0.000   5.138
 55        1.601   3.273   0.000   4.873
------------------------------------------------
tot       55.028 104.960  36.637 196.625
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.022   0.025   3.390   3.437
  2        0.022   0.025   3.444   3.492
  3        0.021   0.025   3.393   3.439
  4        0.023   0.010   2.676   2.709
  5        0.021   0.025   3.397   3.443
  6        0.026   0.030   3.513   3.569
  7        0.001   0.000   0.000   0.001
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13       -0.000  -0.004   0.000  -0.004
 14        0.000   0.013   0.000   0.013
 15        0.001   0.008   0.000   0.009
 16        0.000   0.005   0.000   0.005
 17        0.000   0.006   0.000   0.006
 18        0.001   0.007   0.000   0.007
 19        0.003   0.017   0.000   0.020
 20        0.003   0.005   0.000   0.007
 21        0.003   0.014   0.000   0.016
 22        0.002   0.011   0.000   0.013
 23        0.003   0.012   0.000   0.015
 24        0.002   0.009   0.000   0.011
 25        0.001   0.003   0.000   0.005
 26        0.001   0.004   0.000   0.005
 27        0.001   0.002   0.000   0.004
 28        0.001   0.012   0.000   0.013
 29        0.001   0.003   0.000   0.004
 30        0.002   0.005   0.000   0.007
 31        0.001  -0.002   0.000  -0.001
 32        0.002   0.012   0.000   0.015
 33        0.001   0.007   0.000   0.009
 34        0.002   0.010   0.000   0.013
 35        0.002   0.008   0.000   0.010
 36        0.002   0.010   0.000   0.012
 37        0.009   0.109   0.000   0.118
 38        0.009   0.083   0.000   0.092
 39        0.009   0.110   0.000   0.120
 40        0.008   0.078   0.000   0.086
 41        0.009   0.109   0.000   0.118
 42        0.009   0.116   0.000   0.125
 43        0.016   0.105   0.000   0.122
 44        0.016   0.126   0.000   0.142
 45        0.016   0.104   0.000   0.120
 46        0.015   0.101   0.000   0.117
 47        0.016   0.102   0.000   0.118
 48        0.010   0.055   0.000   0.065
 49        0.006   0.061   0.000   0.068
 50        0.008   0.065   0.000   0.073
 51        0.006   0.059   0.000   0.065
 52        0.007   0.077   0.000   0.084
 53        0.006   0.057   0.000   0.064
 54        0.006   0.061   0.000   0.067
 55        0.007   0.499   0.000   0.506
------------------------------------------------
tot        0.364   2.398  19.813  22.574
 

 total amount of memory used by VASP on root node   151075. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      22071. kBytes
   fftplans  :       5771. kBytes
   grid      :      17844. kBytes
   one-center:        155. kBytes
   wavefun   :      75234. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      105.213
                            User time (sec):      104.044
                          System time (sec):        1.169
                         Elapsed time (sec):      106.719
  
                   Maximum memory used (kb):      276784.
                   Average memory used (kb):           0.
  
                          Minor page faults:        69308
                          Major page faults:            8
                 Voluntary context switches:         5999
